Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PBE1PBE_opt_diMethylformamide.com Output=isavuconazole_2113413_PBE1PBE_opt_diMethylformamide.log Initial command: /opt/g16/l1.exe "/tmp/Gau-113920.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= 113922. 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=n,n-diMethylformamide) ---------------------------------------------------------------------- 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=148,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=148/2; 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=148,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=148/2; 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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.90D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2622 2488. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3198 994. EnCoef did 3 forward-backward iterations Error on total polarization charges = 0.01014 SCF Done: E(RPBE1PBE) = -1753.10134690 A.U. after 19 cycles NFock= 19 Conv=0.78D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11166 -24.79963 -24.79957 -19.27004 -14.49928 Alpha occ. eigenvalues -- -14.43558 -14.43080 -14.41335 -14.39894 -10.34998 Alpha occ. eigenvalues -- -10.33779 -10.32701 -10.32027 -10.31515 -10.31211 Alpha occ. eigenvalues -- -10.30579 -10.30249 -10.29950 -10.29615 -10.29308 Alpha occ. eigenvalues -- -10.28529 -10.28300 -10.28001 -10.27235 -10.27157 Alpha occ. eigenvalues -- -10.26775 -10.26311 -10.25452 -10.24837 -10.22630 Alpha occ. eigenvalues -- -8.07880 -6.01561 -6.01193 -6.00986 -1.26056 Alpha occ. eigenvalues -- -1.25530 -1.12322 -1.10311 -1.02976 -0.94737 Alpha occ. eigenvalues -- -0.94481 -0.91552 -0.90090 -0.88011 -0.86262 Alpha occ. eigenvalues -- -0.85922 -0.83362 -0.79997 -0.79803 -0.77469 Alpha occ. eigenvalues -- -0.76787 -0.74428 -0.69474 -0.68201 -0.65758 Alpha occ. eigenvalues -- -0.65489 -0.64085 -0.63416 -0.62348 -0.61477 Alpha occ. eigenvalues -- -0.59746 -0.58634 -0.57211 -0.56435 -0.55758 Alpha occ. eigenvalues -- -0.54679 -0.53694 -0.52251 -0.51798 -0.51093 Alpha occ. eigenvalues -- -0.49562 -0.48946 -0.48624 -0.47958 -0.47501 Alpha occ. eigenvalues -- -0.46834 -0.46163 -0.45727 -0.45262 -0.45227 Alpha occ. eigenvalues -- -0.44352 -0.44129 -0.43327 -0.43015 -0.42695 Alpha occ. eigenvalues -- -0.42286 -0.40349 -0.40209 -0.39214 -0.38718 Alpha occ. eigenvalues -- -0.38417 -0.38048 -0.37697 -0.36557 -0.35567 Alpha occ. eigenvalues -- -0.35163 -0.33700 -0.33259 -0.32660 -0.32029 Alpha occ. eigenvalues -- -0.31029 -0.30167 -0.29037 -0.28403 -0.27300 Alpha occ. eigenvalues -- -0.26730 -0.24826 -0.19355 Alpha virt. eigenvalues -- -0.15406 -0.07199 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0.57106 0.57867 0.58268 0.58571 Alpha virt. eigenvalues -- 0.59308 0.59492 0.59912 0.60191 0.60696 Alpha virt. eigenvalues -- 0.61100 0.61897 0.62410 0.63043 0.63235 Alpha virt. eigenvalues -- 0.64530 0.65011 0.65624 0.65958 0.66254 Alpha virt. eigenvalues -- 0.66798 0.67391 0.67443 0.68068 0.68951 Alpha virt. eigenvalues -- 0.70861 0.71204 0.71395 0.72125 0.72960 Alpha virt. eigenvalues -- 0.73028 0.73761 0.74529 0.75433 0.76447 Alpha virt. eigenvalues -- 0.76684 0.77608 0.78076 0.78450 0.79240 Alpha virt. eigenvalues -- 0.79337 0.79863 0.80437 0.80636 0.81141 Alpha virt. eigenvalues -- 0.82743 0.83066 0.83299 0.83920 0.84229 Alpha virt. eigenvalues -- 0.84695 0.85197 0.86633 0.86744 0.87194 Alpha virt. eigenvalues -- 0.87547 0.88369 0.88698 0.89293 0.89707 Alpha virt. eigenvalues -- 0.90441 0.90946 0.91433 0.92041 0.93092 Alpha virt. eigenvalues -- 0.93639 0.94708 0.95021 0.95819 0.97118 Alpha virt. eigenvalues -- 0.97608 0.98831 0.99646 1.00195 1.01378 Alpha virt. eigenvalues -- 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2 F 0.000000 -0.000000 -0.000000 -0.000713 0.000191 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017433 4 O 0.000000 0.000000 0.004314 0.007952 -0.000000 0.002690 5 H 0.000000 0.000000 -0.000157 0.000378 -0.000000 -0.000030 6 N 0.000000 -0.041118 -0.029707 0.000014 0.000000 -0.000000 7 N 0.000000 -0.047674 0.002972 -0.000050 -0.000000 -0.000008 8 N 0.000000 0.005395 -0.040781 0.000141 -0.000000 0.000029 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.001164 10 N 0.897777 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.405206 0.005570 -0.000012 0.000000 -0.000000 12 C 0.000000 0.006048 0.391974 0.000736 -0.000000 -0.000005 13 C 0.000000 -0.000132 0.001958 -0.000758 0.000001 -0.001404 14 C 0.000000 0.000003 -0.000274 -0.008974 0.000013 -0.023606 15 C -0.000000 0.000003 0.000099 -0.042280 0.000489 -0.008981 16 C 0.000000 0.000005 0.000051 0.360838 0.005107 -0.000218 17 C 0.000000 0.000002 0.000000 -0.016744 -0.044156 0.000009 18 C -0.000000 0.000000 0.000000 0.006026 0.368148 -0.000014 19 C -0.000000 0.000000 0.000000 0.000059 -0.030709 0.000182 20 C 0.000000 -0.000000 -0.000005 0.003256 0.002735 -0.000023 21 C -0.000000 -0.000000 0.000038 0.000599 0.000003 0.350104 22 C 0.000000 -0.000000 -0.000000 -0.000015 -0.000000 -0.026931 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000047 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000432 25 C 0.001069 -0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005014 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040593 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.248723 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040644 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004603 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.649383 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.504859 -0.000104 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000104 0.469283 0.000072 0.000000 -0.000001 34 H -0.000000 0.000000 0.000072 0.524724 -0.000131 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000131 0.542641 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.469820 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000192 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.005070 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005232 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000170 -0.000000 -0.000000 0.000000 -0.000000 0.000081 42 H 0.000000 -0.000021 -0.000089 -0.000000 -0.000000 0.000471 43 H 0.000000 0.000005 0.000998 -0.000007 -0.000000 0.000116 37 38 39 40 41 42 1 S -0.025938 0.000001 -0.000000 -0.000000 0.000092 -0.000022 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.012177 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002887 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000200 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000179 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004525 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.030033 9 N 0.003715 0.000023 0.000001 -0.000004 0.015904 0.000002 10 N 0.000000 -0.000000 0.000522 0.000501 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000033 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.003838 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.375325 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.029906 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005888 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000058 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000010 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000082 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001196 21 C -0.000074 0.000000 0.000000 -0.000000 -0.000036 -0.000757 22 C 0.002428 -0.000002 -0.000000 0.000000 -0.000310 0.000156 23 C 0.361863 0.004226 0.000005 0.000001 0.000575 0.000000 24 C -0.006606 -0.009897 -0.000163 -0.000157 -0.011196 0.000000 25 C -0.004539 -0.034908 0.002593 0.002795 -0.039254 0.000000 26 C 0.002285 0.374820 -0.026295 0.000460 0.004283 0.000000 27 C 0.000069 -0.028967 0.380792 0.003773 0.000417 -0.000000 28 C 0.000001 0.003300 -0.038777 -0.039680 0.003407 0.000000 29 C 0.000001 0.000491 0.003684 0.381371 -0.031567 -0.000000 30 C -0.000163 0.004168 0.000530 -0.026684 0.378428 -0.000000 31 C 0.000000 -0.000192 -0.005070 -0.005232 -0.000170 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000021 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000089 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000081 0.000471 37 H 0.431731 0.002449 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002449 0.518812 -0.004018 0.000014 -0.000127 0.000000 39 H -0.000002 -0.004018 0.504501 -0.000127 0.000014 0.000000 40 H 0.000000 0.000014 -0.000127 0.506568 -0.003954 0.000000 41 H -0.000008 -0.000127 0.000014 -0.003954 0.506657 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.486036 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016478 43 1 S 0.000949 2 F -0.000000 3 F 0.000132 4 O -0.001359 5 H -0.000288 6 N 0.000107 7 N 0.002495 8 N -0.036339 9 N -0.000022 10 N 0.000000 11 C -0.000212 12 C -0.000887 13 C 0.388248 14 C -0.040436 15 C 0.005837 16 C 0.000012 17 C -0.000001 18 C 0.000000 19 C -0.000001 20 C 0.000009 21 C -0.002521 22 C 0.001015 23 C -0.000002 24 C -0.000001 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000005 33 H 0.000998 34 H -0.000007 35 H -0.000000 36 H 0.000116 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.016478 43 H 0.497039 Mulliken charges: 1 1 S 0.425182 2 F -0.298645 3 F -0.307352 4 O -0.565432 5 H 0.357964 6 N -0.518453 7 N -0.285985 8 N -0.304683 9 N -0.501046 10 N -0.527046 11 C 0.184893 12 C 0.286780 13 C -0.072944 14 C 0.146589 15 C -0.024507 16 C -0.232424 17 C 0.344594 18 C -0.231283 19 C -0.187752 20 C 0.309874 21 C -0.071442 22 C 0.046062 23 C -0.356980 24 C 0.290313 25 C 0.046666 26 C -0.151735 27 C -0.115283 28 C 0.037344 29 C -0.109916 30 C -0.135052 31 C 0.285332 32 H 0.167522 33 H 0.193755 34 H 0.164989 35 H 0.155676 36 H 0.214462 37 H 0.232788 38 H 0.169806 39 H 0.181811 40 H 0.180355 41 H 0.176764 42 H 0.196851 43 H 0.201590 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.425182 2 F -0.298645 3 F -0.307352 4 O -0.207468 6 N -0.518453 7 N -0.285985 8 N -0.304683 9 N -0.501046 10 N -0.527046 11 C 0.352415 12 C 0.480535 13 C 0.325498 14 C 0.146589 15 C -0.024507 16 C -0.067436 17 C 0.344594 18 C -0.075607 19 C -0.187752 20 C 0.309874 21 C 0.143020 22 C 0.046062 23 C -0.124193 24 C 0.290313 25 C 0.046666 26 C 0.018071 27 C 0.066528 28 C 0.037344 29 C 0.070439 30 C 0.041712 31 C 0.285332 Electronic spatial extent (au): = 101894.8588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4324 Y= -9.5035 Z= 6.1614 Tot= 11.3343 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.1958 YY= -317.4777 ZZ= -184.8318 XY= -8.3867 XZ= 39.5659 YZ= -39.6570 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.9727 YY= -89.3093 ZZ= 43.3366 XY= -8.3867 XZ= 39.5659 YZ= -39.6570 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1148.4093 YYY= -5666.2664 ZZZ= -5203.1562 XYY= -533.7696 XXY= -1394.3554 XXZ= -1150.1420 XZZ= 76.5924 YZZ= -2352.7149 YYZ= -2073.4211 XYZ= 204.5613 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7771.6737 YYYY= -81045.8183 ZZZZ= -110939.0093 XXXY= -8329.6113 XXXZ= -5392.2238 YYYX= -10293.3374 YYYZ= -38261.0804 ZZZX= -791.7631 ZZZY= -52348.6795 XXYY= -12371.3466 XXZZ= -12445.0663 YYZZ= -36131.8740 XXYZ= -9006.7607 YYXZ= -879.1808 ZZXY= 104.7930 N-N= 2.805172138110D+03 E-N=-9.714845508934D+03 KE= 1.741002589844D+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 -0.001593654 0.001670232 0.005239953 2 9 -0.001932080 -0.003060087 -0.003194389 3 9 0.003307135 0.002992038 0.002959632 4 8 -0.002683297 0.002241814 0.000041857 5 1 0.002761928 -0.001036951 -0.000380823 6 7 0.000314048 0.001577738 -0.002493203 7 7 0.000024941 -0.001899564 -0.000379830 8 7 -0.000604965 -0.002226604 -0.001696813 9 7 -0.000684447 0.000150766 0.002992860 10 7 -0.000305878 0.000460462 0.001065760 11 6 0.000803418 0.001647787 -0.003469794 12 6 -0.001253227 0.000398009 0.005958695 13 6 0.001124696 0.000747028 0.004091469 14 6 -0.002203418 -0.005098369 -0.001774997 15 6 0.003113270 0.000731735 0.003055556 16 6 0.000691767 -0.001495225 -0.001771158 17 6 0.000835692 0.003771243 0.003468775 18 6 -0.001135986 -0.007157415 0.000171786 19 6 0.003387319 0.015637987 0.002691510 20 6 -0.007441871 -0.009890843 -0.007254833 21 6 0.000010548 0.000002581 0.002139088 22 6 0.000562370 -0.003492288 -0.002164748 23 6 0.002224178 -0.003920061 -0.006969483 24 6 0.000086252 0.006640775 -0.000945382 25 6 -0.000339388 0.000350796 0.000780783 26 6 0.000411443 -0.002068570 -0.000488628 27 6 -0.000308867 -0.000746346 0.001666402 28 6 0.000373162 -0.000756760 -0.001188358 29 6 -0.000253678 0.002368334 0.000095463 30 6 0.000026211 0.000438368 -0.000216321 31 6 0.000485736 -0.000600272 -0.001741915 32 1 0.000090969 0.000095856 -0.000105281 33 1 0.000114060 0.000574121 0.000335955 34 1 -0.000438977 0.000124539 0.001063111 35 1 0.000114747 0.000046844 -0.000727859 36 1 0.000402806 0.000252789 0.000003019 37 1 0.000297638 -0.000197458 -0.000353998 38 1 -0.000291768 0.000626118 0.000473820 39 1 0.000196772 -0.000223552 -0.000768595 40 1 0.000178288 -0.000277314 -0.000566883 41 1 -0.000287921 0.000351354 0.000767558 42 1 0.000132419 -0.000554708 0.000359491 43 1 -0.000312390 0.000803073 -0.000769252 ------------------------------------------------------------------- Cartesian Forces: Max 0.015637987 RMS 0.002756572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009346335 RMS 0.001459507 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=-1.79364156D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03616352 RMS(Int)= 0.00053556 Iteration 2 RMS(Cart)= 0.00084048 RMS(Int)= 0.00002466 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00002466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35590 -0.00188 0.00000 -0.00670 -0.00669 3.34921 R2 3.21010 -0.00609 0.00000 -0.01695 -0.01695 3.19314 R3 2.52925 0.00472 0.00000 0.00817 0.00817 2.53742 R4 2.56311 0.00534 0.00000 0.00991 0.00991 2.57302 R5 1.83227 -0.00255 0.00000 -0.00475 -0.00475 1.82753 R6 2.66746 -0.00118 0.00000 -0.00268 -0.00268 2.66478 R7 2.56706 0.00016 0.00000 0.00070 0.00070 2.56776 R8 2.48652 0.00460 0.00000 0.00744 0.00744 2.49395 R9 2.55225 0.00138 0.00000 0.00216 0.00216 2.55440 R10 2.49260 0.00049 0.00000 0.00085 0.00085 2.49345 R11 2.55000 -0.00307 0.00000 -0.00582 -0.00583 2.54418 R12 2.71645 0.00160 0.00000 0.00400 0.00400 2.72045 R13 2.52493 0.00148 0.00000 0.00261 0.00262 2.52755 R14 2.54130 -0.00348 0.00000 -0.00609 -0.00609 2.53522 R15 2.19514 0.00120 0.00000 0.00095 0.00095 2.19608 R16 2.04419 0.00015 0.00000 0.00041 0.00041 2.04461 R17 2.04270 -0.00033 0.00000 -0.00091 -0.00091 2.04179 R18 2.92038 0.00018 0.00000 0.00063 0.00063 2.92101 R19 2.05778 -0.00045 0.00000 -0.00128 -0.00128 2.05650 R20 2.06828 -0.00110 0.00000 -0.00320 -0.00320 2.06507 R21 2.96636 0.00026 0.00000 0.00099 0.00099 2.96735 R22 2.78523 -0.00008 0.00000 -0.00023 -0.00023 2.78500 R23 2.64224 -0.00073 0.00000 -0.00192 -0.00196 2.64029 R24 2.63719 0.00100 0.00000 0.00224 0.00223 2.63942 R25 2.62190 -0.00031 0.00000 -0.00104 -0.00107 2.62083 R26 2.04832 -0.00018 0.00000 -0.00050 -0.00050 2.04782 R27 2.64455 0.00069 0.00000 0.00142 0.00143 2.64598 R28 2.58792 0.00617 0.00000 0.01233 0.01237 2.60028 R29 2.05760 0.00036 0.00000 0.00102 0.00102 2.05862 R30 2.57365 0.00240 0.00000 0.00490 0.00493 2.57858 R31 2.62183 -0.00249 0.00000 -0.00520 -0.00520 2.61663 R32 2.05016 0.00026 0.00000 0.00072 0.00072 2.05088 R33 2.63287 0.00457 0.00000 0.00972 0.00972 2.64258 R34 2.04407 -0.00008 0.00000 -0.00024 -0.00024 2.04383 R35 2.78003 -0.00010 0.00000 -0.00029 -0.00029 2.77974 R36 2.64663 0.00058 0.00000 0.00127 0.00127 2.64790 R37 2.64748 0.00099 0.00000 0.00214 0.00214 2.64962 R38 2.61786 -0.00042 0.00000 -0.00085 -0.00085 2.61701 R39 2.05192 -0.00071 0.00000 -0.00201 -0.00201 2.04992 R40 2.64701 0.00068 0.00000 0.00152 0.00152 2.64853 R41 2.05066 -0.00047 0.00000 -0.00133 -0.00133 2.04933 R42 2.64724 0.00067 0.00000 0.00147 0.00147 2.64872 R43 2.70224 -0.00070 0.00000 -0.00171 -0.00171 2.70053 R44 2.61763 -0.00089 0.00000 -0.00186 -0.00186 2.61577 R45 2.05088 -0.00038 0.00000 -0.00106 -0.00106 2.04982 R46 2.04977 -0.00041 0.00000 -0.00115 -0.00115 2.04862 A1 1.55260 -0.00031 0.00000 -0.00185 -0.00188 1.55072 A2 1.88778 0.00276 0.00000 0.01703 0.01703 1.90481 A3 1.78502 0.00115 0.00000 0.00657 0.00656 1.79159 A4 1.78229 0.00223 0.00000 0.00827 0.00828 1.79056 A5 1.91464 -0.00017 0.00000 -0.00161 -0.00161 1.91302 A6 2.10542 0.00159 0.00000 0.00685 0.00685 2.11227 A7 2.26193 -0.00141 0.00000 -0.00508 -0.00508 2.25685 A8 1.96088 -0.00172 0.00000 -0.00643 -0.00642 1.95446 A9 2.01551 -0.00258 0.00000 -0.01049 -0.01048 2.00502 A10 2.14816 0.00132 0.00000 0.00544 0.00544 2.15360 A11 2.11949 0.00126 0.00000 0.00505 0.00505 2.12455 A12 1.92729 -0.00063 0.00000 -0.00274 -0.00274 1.92454 A13 2.21361 0.00089 0.00000 0.00491 0.00491 2.21852 A14 2.14229 -0.00026 0.00000 -0.00217 -0.00217 2.14012 A15 1.96450 -0.00178 0.00000 -0.00799 -0.00799 1.95652 A16 1.87400 0.00077 0.00000 0.00510 0.00511 1.87911 A17 1.91244 0.00028 0.00000 -0.00101 -0.00101 1.91143 A18 1.91953 0.00048 0.00000 0.00323 0.00324 1.92277 A19 1.87984 0.00070 0.00000 0.00278 0.00276 1.88260 A20 1.91348 -0.00046 0.00000 -0.00216 -0.00216 1.91132 A21 1.83540 -0.00007 0.00000 0.00044 0.00048 1.83588 A22 1.94216 0.00020 0.00000 0.00774 0.00772 1.94988 A23 1.95232 0.00102 0.00000 0.01005 0.01004 1.96236 A24 1.92756 0.00034 0.00000 -0.00178 -0.00184 1.92572 A25 1.96063 -0.00147 0.00000 -0.01434 -0.01435 1.94628 A26 1.84794 -0.00001 0.00000 -0.00201 -0.00211 1.84582 A27 2.09101 -0.00080 0.00000 -0.00267 -0.00266 2.08835 A28 2.11577 0.00166 0.00000 0.00707 0.00708 2.12285 A29 2.07438 -0.00086 0.00000 -0.00427 -0.00428 2.07009 A30 2.08699 -0.00101 0.00000 -0.00630 -0.00639 2.08059 A31 2.12966 -0.00001 0.00000 0.00057 0.00053 2.13020 A32 2.06332 0.00105 0.00000 0.00724 0.00720 2.07052 A33 2.07167 -0.00152 0.00000 -0.00491 -0.00499 2.06668 A34 2.09142 0.00028 0.00000 0.00220 0.00213 2.09355 A35 2.11776 0.00128 0.00000 0.00416 0.00408 2.12185 A36 2.03981 0.00352 0.00000 0.01631 0.01629 2.05610 A37 2.08208 -0.00191 0.00000 -0.00838 -0.00850 2.07359 A38 2.15807 -0.00156 0.00000 -0.00616 -0.00627 2.15180 A39 2.15564 -0.00935 0.00000 -0.03576 -0.03563 2.12001 A40 2.07592 -0.00273 0.00000 -0.01103 -0.01106 2.06486 A41 2.12044 -0.00370 0.00000 -0.01486 -0.01490 2.10554 A42 2.08570 0.00644 0.00000 0.02620 0.02624 2.11194 A43 2.23133 0.00027 0.00000 0.00126 0.00123 2.23256 A44 2.04679 -0.00028 0.00000 -0.00141 -0.00144 2.04535 A45 2.00491 0.00001 0.00000 0.00039 0.00036 2.00527 A46 1.96493 0.00158 0.00000 0.00622 0.00621 1.97114 A47 2.18869 0.00011 0.00000 0.00027 0.00025 2.18894 A48 2.12854 -0.00169 0.00000 -0.00692 -0.00693 2.12160 A49 1.94459 0.00097 0.00000 0.00406 0.00404 1.94863 A50 2.10284 -0.00095 0.00000 -0.00494 -0.00494 2.09790 A51 2.23569 -0.00002 0.00000 0.00083 0.00084 2.23653 A52 2.00168 -0.00051 0.00000 -0.00193 -0.00194 1.99974 A53 2.08921 0.00117 0.00000 0.00463 0.00463 2.09385 A54 2.19222 -0.00066 0.00000 -0.00264 -0.00264 2.18957 A55 2.12666 -0.00139 0.00000 -0.00559 -0.00559 2.12107 A56 2.08050 0.00036 0.00000 0.00134 0.00134 2.08184 A57 2.07602 0.00103 0.00000 0.00426 0.00426 2.08028 A58 2.10802 -0.00068 0.00000 -0.00277 -0.00277 2.10526 A59 2.10336 0.00078 0.00000 0.00412 0.00412 2.10748 A60 2.07176 -0.00010 0.00000 -0.00134 -0.00134 2.07043 A61 2.09204 -0.00068 0.00000 -0.00274 -0.00274 2.08930 A62 2.10237 -0.00035 0.00000 -0.00290 -0.00290 2.09946 A63 2.08878 0.00103 0.00000 0.00564 0.00564 2.09442 A64 2.09036 0.00157 0.00000 0.00649 0.00649 2.09685 A65 2.09443 -0.00058 0.00000 -0.00242 -0.00242 2.09202 A66 2.09839 -0.00099 0.00000 -0.00407 -0.00407 2.09432 A67 2.09342 -0.00109 0.00000 -0.00473 -0.00473 2.08869 A68 2.08817 0.00110 0.00000 0.00577 0.00577 2.09394 A69 2.10159 -0.00001 0.00000 -0.00104 -0.00104 2.10055 A70 2.10650 -0.00015 0.00000 -0.00051 -0.00051 2.10599 A71 2.07281 0.00088 0.00000 0.00526 0.00526 2.07807 A72 2.10387 -0.00074 0.00000 -0.00475 -0.00475 2.09913 A73 3.13994 0.00011 0.00000 0.00583 0.00583 3.14576 A74 3.14127 0.00001 0.00000 0.00030 0.00030 3.14157 D1 -0.00311 -0.00012 0.00000 -0.00820 -0.00820 -0.01131 D2 3.09033 -0.00037 0.00000 -0.01842 -0.01847 3.07186 D3 -0.00454 0.00018 0.00000 0.01086 0.01084 0.00630 D4 3.12615 0.00013 0.00000 0.00640 0.00638 3.13254 D5 -2.90331 -0.00040 0.00000 0.00594 0.00594 -2.89737 D6 -0.81603 0.00008 0.00000 0.00819 0.00816 -0.80787 D7 1.24700 0.00086 0.00000 0.01739 0.01742 1.26442 D8 0.00335 -0.00010 0.00000 -0.00320 -0.00319 0.00016 D9 3.13754 -0.00007 0.00000 -0.00253 -0.00253 3.13501 D10 -0.00673 0.00005 0.00000 0.00193 0.00194 -0.00479 D11 3.13296 0.00017 0.00000 0.00600 0.00601 3.13898 D12 -0.00553 -0.00006 0.00000 -0.00161 -0.00161 -0.00714 D13 -3.09932 -0.00006 0.00000 -0.00467 -0.00469 -3.10401 D14 0.00134 0.00009 0.00000 0.00302 0.00301 0.00435 D15 -3.13298 0.00006 0.00000 0.00236 0.00236 -3.13062 D16 0.00817 -0.00001 0.00000 -0.00030 -0.00030 0.00787 D17 -3.13162 -0.00012 0.00000 -0.00418 -0.00417 -3.13579 D18 3.09637 0.00011 0.00000 0.00357 0.00355 3.09992 D19 -0.04342 -0.00001 0.00000 -0.00032 -0.00032 -0.04373 D20 1.77852 0.00006 0.00000 0.00272 0.00271 1.78123 D21 -0.33638 0.00003 0.00000 0.00017 0.00018 -0.33620 D22 -2.41344 -0.00002 0.00000 0.00036 0.00036 -2.41308 D23 -1.30465 -0.00001 0.00000 -0.00124 -0.00125 -1.30590 D24 2.86363 -0.00003 0.00000 -0.00378 -0.00378 2.85985 D25 0.78657 -0.00009 0.00000 -0.00360 -0.00360 0.78297 D26 0.01020 0.00003 0.00000 0.00307 0.00304 0.01324 D27 -3.08513 0.00022 0.00000 0.01268 0.01265 -3.07248 D28 -0.01407 0.00014 0.00000 0.00560 0.00557 -0.00849 D29 3.14031 0.00006 0.00000 0.00049 0.00046 3.14077 D30 1.14997 -0.00015 0.00000 -0.00457 -0.00458 1.14539 D31 -0.94699 -0.00052 0.00000 -0.01311 -0.01309 -0.96009 D32 -3.00573 0.00021 0.00000 -0.00022 -0.00023 -3.00596 D33 -3.04452 -0.00001 0.00000 -0.00113 -0.00114 -3.04566 D34 1.14170 -0.00039 0.00000 -0.00967 -0.00965 1.13205 D35 -0.91704 0.00035 0.00000 0.00322 0.00321 -0.91383 D36 -0.96003 0.00013 0.00000 -0.00023 -0.00023 -0.96026 D37 -3.05700 -0.00024 0.00000 -0.00876 -0.00874 -3.06574 D38 1.16745 0.00049 0.00000 0.00412 0.00412 1.17157 D39 -0.06868 0.00062 0.00000 0.06293 0.06293 -0.00574 D40 -3.14106 0.00059 0.00000 0.06069 0.06068 -3.08038 D41 1.96292 0.00086 0.00000 0.06709 0.06710 2.03002 D42 -1.10946 0.00084 0.00000 0.06484 0.06484 -1.04462 D43 -2.19360 -0.00073 0.00000 0.04752 0.04752 -2.14608 D44 1.01720 -0.00076 0.00000 0.04527 0.04526 1.06247 D45 0.10867 -0.00020 0.00000 0.00760 0.00757 0.11625 D46 -3.01261 -0.00047 0.00000 -0.00756 -0.00758 -3.02019 D47 -1.95082 0.00019 0.00000 0.00987 0.00990 -1.94092 D48 1.21108 -0.00008 0.00000 -0.00530 -0.00526 1.20583 D49 2.22706 0.00062 0.00000 0.02157 0.02155 2.24861 D50 -0.89422 0.00036 0.00000 0.00641 0.00640 -0.88783 D51 -3.10014 -0.00015 0.00000 -0.00834 -0.00834 -3.10848 D52 -0.04625 0.00035 0.00000 0.01262 0.01260 -0.03365 D53 -0.02612 -0.00002 0.00000 -0.00570 -0.00570 -0.03182 D54 3.02777 0.00048 0.00000 0.01526 0.01524 3.04302 D55 0.06673 -0.00006 0.00000 -0.00299 -0.00301 0.06372 D56 -3.12513 0.00015 0.00000 0.00340 0.00338 -3.12175 D57 -3.00631 -0.00009 0.00000 -0.00527 -0.00530 -3.01161 D58 0.08502 0.00012 0.00000 0.00112 0.00109 0.08611 D59 -3.13816 -0.00034 0.00000 -0.01485 -0.01477 3.13025 D60 -0.06996 0.00028 0.00000 0.00811 0.00813 -0.06183 D61 0.08781 -0.00078 0.00000 -0.03471 -0.03469 0.05312 D62 -3.12718 -0.00016 0.00000 -0.01175 -0.01179 -3.13897 D63 -3.11205 0.00056 0.00000 0.02019 0.02025 -3.09180 D64 0.11259 -0.00006 0.00000 -0.00237 -0.00233 0.11026 D65 0.10376 0.00001 0.00000 -0.00273 -0.00271 0.10105 D66 -2.95479 -0.00061 0.00000 -0.02529 -0.02529 -2.98008 D67 -0.04353 -0.00009 0.00000 -0.00288 -0.00288 -0.04641 D68 3.01105 0.00056 0.00000 0.02071 0.02074 3.03180 D69 3.03964 0.00034 0.00000 0.01052 0.01048 3.05012 D70 -0.05037 0.00009 0.00000 0.00381 0.00379 -0.04658 D71 0.08143 0.00009 0.00000 0.00323 0.00322 0.08465 D72 -3.11257 -0.00009 0.00000 -0.00753 -0.00752 -3.12009 D73 -3.08006 0.00035 0.00000 0.01807 0.01806 -3.06200 D74 0.00913 0.00016 0.00000 0.00731 0.00732 0.01645 D75 0.01157 -0.00020 0.00000 -0.01185 -0.01185 -0.00028 D76 3.13950 -0.00010 0.00000 -0.00633 -0.00635 3.13315 D77 -3.11809 -0.00014 0.00000 -0.00691 -0.00691 -3.12500 D78 0.00984 -0.00005 0.00000 -0.00140 -0.00141 0.00843 D79 -3.04800 -0.00000 0.00000 -0.00042 -0.00042 -3.04842 D80 0.09275 0.00000 0.00000 -0.00021 -0.00021 0.09254 D81 0.10789 -0.00009 0.00000 -0.00614 -0.00614 0.10174 D82 -3.03455 -0.00008 0.00000 -0.00593 -0.00594 -3.04049 D83 -3.13788 -0.00002 0.00000 -0.00072 -0.00072 -3.13859 D84 0.01307 -0.00005 0.00000 -0.00243 -0.00243 0.01064 D85 0.00456 -0.00002 0.00000 -0.00093 -0.00093 0.00363 D86 -3.12768 -0.00006 0.00000 -0.00264 -0.00264 -3.13032 D87 3.13804 0.00003 0.00000 0.00119 0.00119 3.13923 D88 -0.00299 0.00003 0.00000 0.00139 0.00139 -0.00160 D89 -0.00437 0.00003 0.00000 0.00139 0.00139 -0.00298 D90 3.13778 0.00004 0.00000 0.00159 0.00159 3.13938 D91 -0.00149 -0.00000 0.00000 -0.00012 -0.00012 -0.00161 D92 -3.13986 -0.00002 0.00000 -0.00064 -0.00064 -3.14049 D93 3.13092 0.00004 0.00000 0.00159 0.00159 3.13250 D94 -0.00745 0.00003 0.00000 0.00107 0.00107 -0.00638 D95 -0.00183 0.00002 0.00000 0.00073 0.00073 -0.00110 D96 3.14152 0.00000 0.00000 -0.00001 -0.00001 3.14151 D97 3.13657 0.00003 0.00000 0.00123 0.00123 3.13779 D98 -0.00327 0.00001 0.00000 0.00049 0.00049 -0.00278 D99 0.00201 -0.00001 0.00000 -0.00027 -0.00027 0.00174 D100 -3.14033 -0.00001 0.00000 -0.00061 -0.00061 -3.14094 D101 -3.14134 0.00001 0.00000 0.00047 0.00047 -3.14087 D102 -0.00050 0.00000 0.00000 0.00014 0.00014 -0.00036 D103 0.00112 -0.00002 0.00000 -0.00080 -0.00080 0.00032 D104 -3.14105 -0.00002 0.00000 -0.00100 -0.00100 3.14114 D105 -3.13972 -0.00001 0.00000 -0.00047 -0.00047 -3.14018 D106 0.00130 -0.00002 0.00000 -0.00067 -0.00067 0.00063 Item Value Threshold Converged? Maximum Force 0.009346 0.000002 NO RMS Force 0.001460 0.000001 NO Maximum Displacement 0.182322 0.000006 NO RMS Displacement 0.036410 0.000004 NO Predicted change in Energy=-9.266759D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.195630 5.339227 7.729130 2 9 0 -0.368689 7.431525 1.495919 3 9 0 3.049741 10.149420 4.741275 4 8 0 2.719352 5.918403 5.035578 5 1 0 1.770401 5.735523 4.999525 6 7 0 5.132151 6.109181 1.612521 7 7 0 4.910089 8.156504 2.537239 8 7 0 4.743062 7.194210 3.471727 9 7 0 1.872066 7.713792 8.746278 10 7 0 -0.112874 9.166529 15.935173 11 6 0 5.143588 7.457302 1.442882 12 6 0 4.873306 5.982115 2.900378 13 6 0 4.416427 7.530466 4.832865 14 6 0 2.918164 7.310336 5.142773 15 6 0 2.027408 8.104846 4.122477 16 6 0 1.181740 7.408883 3.254957 17 6 0 0.428661 8.117393 2.330654 18 6 0 0.439934 9.517068 2.294352 19 6 0 1.316964 10.173714 3.126843 20 6 0 2.113499 9.493648 4.001467 21 6 0 2.560000 7.828678 6.475068 22 6 0 2.197494 7.106819 7.599699 23 6 0 1.767039 5.492842 9.356375 24 6 0 1.636261 6.833750 9.731038 25 6 0 1.264175 7.312833 11.071113 26 6 0 1.118326 6.430953 12.150190 27 6 0 0.763889 6.902056 13.403297 28 6 0 0.550842 8.274002 13.594863 29 6 0 0.697186 9.165359 12.523105 30 6 0 1.051024 8.683633 11.274601 31 6 0 0.184885 8.763753 14.886542 32 1 0 5.334305 7.936168 0.491594 33 1 0 4.773733 5.061805 3.457630 34 1 0 1.139231 6.326180 3.238807 35 1 0 -0.278611 10.031468 1.657307 36 1 0 2.572315 8.905727 6.607906 37 1 0 1.615110 4.611459 9.964514 38 1 0 1.287297 5.366923 12.023646 39 1 0 0.653487 6.214841 14.234920 40 1 0 0.532237 10.226715 12.674546 41 1 0 1.166449 9.364328 10.438800 42 1 0 4.682226 8.574285 4.988054 43 1 0 4.995482 6.901338 5.513368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.057362 0.000000 3 F 5.726668 5.441043 0.000000 4 O 2.804452 4.935050 4.254090 0.000000 5 H 2.790808 4.441552 4.602814 0.967085 0.000000 6 N 6.828534 5.658748 5.518067 4.192292 4.786729 7 N 6.500851 5.429129 3.505764 4.006261 4.667081 8 N 5.296777 5.485447 3.634880 2.858096 3.646731 9 N 2.603429 7.593968 4.833140 4.208398 4.238165 10 N 9.344334 14.545368 11.673541 11.720624 11.614944 11 C 7.259036 5.512592 4.744585 4.599195 5.195442 12 C 5.558785 5.617099 4.907211 3.033588 3.754363 13 C 4.256973 5.834581 2.955527 2.349448 3.201727 14 C 3.331151 4.910971 2.870350 1.410140 1.953949 15 C 4.548064 3.618487 2.368197 2.468415 2.539480 16 C 5.032859 2.344900 3.634434 2.785030 2.488006 17 C 6.323284 1.342745 4.100035 4.171263 3.820529 18 C 7.076273 2.375049 3.632960 5.065615 4.836134 19 C 6.732411 3.608454 2.368438 4.870075 4.838397 20 C 5.582242 4.085508 1.361581 3.770785 3.903504 21 C 2.811192 5.790240 2.937980 2.397223 2.679925 22 C 1.772325 6.629243 4.260790 2.873915 2.970483 23 C 1.689739 8.372968 6.680434 4.444918 4.363605 24 C 2.560103 8.496725 6.155431 4.904926 4.859147 25 C 3.991439 9.714148 7.162494 6.363149 6.293517 26 C 4.679553 10.803973 8.511720 7.310519 7.213933 27 C 6.057103 11.972833 9.528962 8.649286 8.543843 28 C 6.762030 12.163048 9.388700 9.138525 9.044945 29 C 6.314018 11.213434 8.189002 8.408029 8.337855 30 C 5.006550 9.960220 6.987686 7.025328 6.970326 31 C 8.185293 13.468113 10.632681 10.562246 10.461221 32 H 8.305257 5.812699 5.308249 5.617574 6.153510 33 H 4.996928 5.992361 5.523017 2.728399 3.442578 34 H 4.717314 2.556026 4.530410 2.427230 1.961474 35 H 8.062631 2.606504 4.539020 6.108830 5.815842 36 H 3.757520 6.079078 2.293255 3.379045 3.644194 37 H 2.421486 9.143595 7.746573 5.217458 5.093010 38 H 4.389613 10.855316 8.888835 7.154579 7.050356 39 H 6.743160 12.837730 10.552357 9.433110 9.315029 40 H 7.149234 11.557960 8.323496 9.038742 8.978296 41 H 4.960137 9.277257 6.051855 6.593991 6.566483 42 H 4.915512 6.246010 2.281875 3.302854 4.066624 43 H 3.897302 6.722746 3.864203 2.524918 3.467608 6 7 8 9 10 6 N 0.000000 7 N 2.257421 0.000000 8 N 2.187539 1.351731 0.000000 9 N 8.005836 6.926597 6.027725 0.000000 10 N 15.556221 14.344161 13.520638 7.598069 0.000000 11 C 1.358800 1.319478 2.084670 8.006761 15.510588 12 C 1.319744 2.204812 1.346320 6.795637 14.314621 13 C 3.592064 2.430128 1.439602 4.671422 12.101757 14 C 4.336725 3.387119 2.477121 3.773903 11.362594 15 C 4.463405 3.290213 2.937262 4.642907 12.051878 16 C 4.471305 3.869709 3.574366 5.542935 12.866749 17 C 5.164441 4.486358 4.557233 6.588364 13.655654 18 C 5.839134 4.678933 5.029791 6.850559 13.656518 19 C 5.776612 4.162609 4.553519 6.159334 12.927188 20 C 5.125811 3.428241 3.533078 5.073402 12.144015 21 C 5.763419 4.597487 3.766745 2.375888 9.921073 22 C 6.741943 5.838537 4.850537 1.337521 8.891588 23 C 8.465880 7.967088 6.810319 2.305617 7.765992 24 C 8.868854 8.013637 6.997222 1.341578 6.855117 25 C 10.289557 9.318341 8.358672 2.436218 5.384378 26 C 11.280815 10.476823 9.435941 3.714891 4.829631 27 C 12.598919 11.697685 10.703049 4.855389 3.508126 28 C 13.009664 11.886458 11.009929 5.056505 2.591173 29 C 12.167579 10.885029 10.108510 4.213290 3.506909 30 C 10.799963 9.566177 8.759816 2.829686 4.827916 31 C 14.412558 13.236374 12.391063 6.453824 1.162117 32 H 2.152957 2.100754 3.127501 8.954125 16.422231 33 H 2.151717 3.231544 2.132672 6.589576 14.014877 34 H 4.316862 4.249900 3.714205 5.726670 13.070312 35 H 6.683014 5.586804 6.046433 7.762122 14.305001 36 H 6.271148 4.753614 4.180556 2.546310 9.709592 37 H 9.185235 8.865024 7.655780 3.342842 7.706060 38 H 11.123190 10.530826 9.403010 4.073191 5.630056 39 H 13.393825 12.598589 11.555522 5.818675 3.491509 40 H 12.668137 11.234605 10.564990 4.851929 3.488818 41 H 10.209112 8.826570 8.126603 2.467143 5.646761 42 H 4.203974 2.496589 2.051233 4.770922 11.965916 43 H 3.982813 3.231111 2.077928 4.568097 11.825414 11 12 13 14 15 11 C 0.000000 12 C 2.091297 0.000000 13 C 3.467866 2.518061 0.000000 14 C 4.320104 3.258080 1.545734 0.000000 15 C 4.160543 3.754817 2.557729 1.570253 0.000000 16 C 4.356857 3.973544 3.601081 2.566852 1.397180 17 C 4.842974 4.963755 4.744241 3.841481 2.401412 18 C 5.204997 5.702451 5.118900 4.373191 2.802943 19 C 4.985746 5.501668 4.416327 3.850552 2.403380 20 C 4.458082 4.599978 3.138278 2.591702 1.396720 21 C 5.668839 4.641076 2.496415 1.473761 2.427881 22 C 6.834376 5.523454 3.571906 2.568516 3.621610 23 C 8.825166 7.181099 5.624351 4.731049 5.855258 24 C 9.021291 7.606685 5.675108 4.787754 5.764081 25 C 10.381404 9.030922 6.992840 6.154747 7.035151 26 C 11.484883 9.993014 8.101213 7.288115 8.250607 27 C 12.749180 11.315693 9.337465 8.546570 9.443347 28 C 13.016564 11.760461 9.605634 8.830101 9.588271 29 C 12.060650 10.962203 8.697438 7.927368 8.571156 30 C 10.719872 9.593521 7.358784 6.555264 7.241630 31 C 14.388451 13.167647 10.977403 10.223711 10.940482 32 H 1.081959 3.135775 4.455751 5.278528 4.913993 33 H 3.151889 1.080469 2.848372 3.367304 4.152640 34 H 4.532069 3.765133 3.838142 2.785363 2.175634 35 H 6.006043 6.669688 6.195366 5.456410 3.886729 36 H 5.948684 5.252411 2.905661 2.193513 2.667525 37 H 9.652315 7.899149 6.534662 5.677242 6.819320 38 H 11.453960 9.822012 8.135091 7.333689 8.394787 39 H 13.613998 12.096812 10.212210 9.433770 10.378886 40 H 12.453292 11.506340 9.156892 8.421729 8.937323 41 H 10.019027 9.055824 6.734384 5.944350 6.497959 42 H 3.745497 3.333804 1.088252 2.175642 2.831546 43 H 4.110947 2.772655 1.092790 2.149388 3.491771 16 17 18 19 20 16 C 0.000000 17 C 1.386885 0.000000 18 C 2.432587 1.400191 0.000000 19 C 2.771098 2.377279 1.376011 0.000000 20 C 2.402436 2.743059 2.390734 1.364523 0.000000 21 C 3.527740 4.669275 4.982342 4.272580 3.014994 22 C 4.472113 5.649148 6.086463 5.494327 4.318714 23 C 6.421924 7.618418 8.235763 7.805140 6.693395 24 C 6.517438 7.607347 7.995980 7.407611 6.334888 25 C 7.817181 8.817087 9.086780 8.443865 7.446959 26 C 8.949052 9.987142 10.349969 9.770798 8.761972 27 C 10.169577 11.144185 11.417176 10.798850 9.845416 28 C 10.395197 11.265960 11.369216 10.666550 9.796054 29 C 9.445558 10.249702 10.238031 9.470514 8.644769 30 C 8.121378 8.983438 9.039521 8.287161 7.394827 31 C 11.752581 12.574877 12.617282 11.897904 11.078681 32 H 5.015775 5.242168 5.450142 5.300016 5.011840 33 H 4.295611 5.430133 6.323322 6.179829 5.197484 34 H 1.083657 2.130280 3.400408 3.853263 3.400544 35 H 3.400450 2.148793 1.089376 2.173852 3.392127 36 H 3.926386 4.848877 4.850519 3.911713 2.711031 37 H 7.282277 8.483811 9.180274 8.819371 7.722829 38 H 9.003924 10.112192 10.611356 10.112330 9.059129 39 H 11.057322 12.057437 12.390621 11.811107 10.844619 40 H 9.853461 10.557275 10.404833 9.580044 8.846473 41 H 7.445240 8.236577 8.178214 7.358157 6.507909 42 H 4.076174 5.036203 5.112916 4.165004 2.901196 43 H 4.461239 5.697746 6.160935 5.471328 4.160738 21 22 23 24 25 21 C 0.000000 22 C 1.384661 0.000000 23 C 3.793000 2.424072 0.000000 24 C 3.527679 2.220845 1.398395 0.000000 25 C 4.803008 3.600589 2.550601 1.470976 0.000000 26 C 6.019889 4.725289 3.017661 2.506550 1.401211 27 C 7.216994 5.981547 4.401110 3.775074 2.420353 28 C 7.411242 6.325801 5.213326 4.263989 2.793206 29 C 6.468040 5.543324 4.965898 3.756847 2.421076 30 C 5.103281 4.160005 3.791229 2.479346 1.402117 31 C 8.790246 7.739128 6.617009 5.693033 4.222266 32 H 6.596232 7.813614 9.863041 10.012901 11.352565 33 H 4.654153 5.289218 6.634848 7.234582 8.680395 34 H 3.840504 4.554855 6.205904 6.530982 7.895196 35 H 6.010060 7.070835 9.168395 8.892540 9.919219 36 H 1.085279 2.088113 4.455372 3.863061 4.916174 37 H 4.839375 3.486881 1.081550 2.234621 2.940262 38 H 6.202154 4.840144 2.712994 2.743976 2.166661 39 H 8.151967 6.870643 5.055836 4.651219 3.404144 40 H 6.949527 6.185540 5.911391 4.625507 3.405501 41 H 4.473407 3.770928 4.064573 2.669359 2.148953 42 H 2.696476 3.892048 6.088994 5.899430 7.090694 43 H 2.777840 3.496246 5.213004 5.392372 6.706751 26 27 28 29 30 26 C 0.000000 27 C 1.384862 0.000000 28 C 2.409554 1.401543 0.000000 29 C 2.791667 2.429348 1.401641 0.000000 30 C 2.417799 2.790665 2.408649 1.384205 0.000000 31 C 3.714956 2.449730 1.429061 2.451443 3.715203 32 H 12.488514 13.735726 13.953182 12.952646 11.626626 33 H 9.528755 10.880335 11.441788 10.753615 9.385161 34 H 8.912023 10.187707 10.554056 9.718772 8.374924 35 H 11.181044 12.200341 12.094706 10.943852 9.801885 36 H 6.241434 7.311802 7.300890 6.210725 4.913421 37 H 2.886958 4.218606 5.265578 5.303487 4.314756 38 H 1.084768 2.129326 3.385587 3.876313 3.408439 39 H 2.146830 1.084458 2.158786 3.411419 3.875107 40 H 3.876372 3.411465 2.158799 1.084720 2.147111 41 H 3.396448 3.874672 3.395366 2.145722 1.084082 42 H 8.281995 9.432181 9.551736 8.544408 7.260734 43 H 7.700714 8.953064 9.324676 8.528631 7.206048 31 32 33 34 35 31 C 0.000000 32 H 15.310648 0.000000 33 H 12.860093 4.168161 0.000000 34 H 11.938269 5.266676 3.854365 0.000000 35 H 13.297917 6.103605 7.311969 4.270899 0.000000 36 H 8.617180 6.780700 5.435643 4.478685 5.822672 37 H 6.596472 10.706181 7.247017 6.957145 10.098137 38 H 4.577110 12.488695 9.253376 8.838297 11.474799 39 H 2.672294 14.620260 11.595512 11.007400 13.176942 40 H 2.674666 13.294013 11.384996 10.228186 11.048763 41 H 4.594189 10.879226 8.958847 7.814792 8.924567 42 H 10.873916 4.588088 3.832504 4.546059 6.150379 43 H 10.698917 5.138471 2.767511 4.513878 7.244513 36 37 38 39 40 36 H 0.000000 37 H 5.533877 0.000000 38 H 6.595805 2.217703 0.000000 39 H 8.312287 4.661750 2.451614 0.000000 40 H 6.535369 6.328347 4.960984 4.306344 0.000000 41 H 4.106401 4.797500 4.301812 4.959126 2.478809 42 H 2.680578 7.062319 8.444659 10.358680 8.890168 43 H 3.329763 6.040129 7.647795 9.766763 9.069793 41 42 43 41 H 0.000000 42 H 6.534178 0.000000 43 H 6.707286 1.781246 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3166396 0.0584058 0.0553351 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.1398188154 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.042162 0.017307 -0.009828 Rot= 0.999999 -0.000238 -0.000093 0.001442 Ang= -0.17 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1918 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1729 200. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10237809 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000290923 0.001712752 0.002444483 2 9 -0.001482244 -0.001052293 -0.001136829 3 9 0.001796429 0.001823320 0.002871713 4 8 0.000005631 0.002258206 0.001214068 5 1 0.000647503 -0.000010572 0.000207476 6 7 0.000500031 -0.001098096 -0.001134464 7 7 0.000190946 0.001557025 0.001106409 8 7 0.000229740 0.000345797 -0.002841434 9 7 -0.000704815 -0.001274473 0.002698174 10 7 -0.000007796 -0.000145577 0.000082452 11 6 -0.000704977 -0.001627397 0.002290020 12 6 0.000007722 0.000733711 0.000167142 13 6 0.000947761 0.000229851 0.001347882 14 6 -0.001522752 -0.002339473 -0.002984762 15 6 0.002787484 0.000228161 0.002819362 16 6 -0.000346264 -0.000311587 -0.000551310 17 6 0.001171736 0.003031287 0.000758698 18 6 -0.000466643 -0.006141879 0.000025918 19 6 0.001728653 0.008998945 0.000850713 20 6 -0.005243795 -0.006928972 -0.003466125 21 6 -0.000134969 0.000045633 0.000802682 22 6 0.000475963 -0.001172417 -0.003056811 23 6 0.000320032 -0.002584750 -0.003402478 24 6 0.000293011 0.004306675 0.000204597 25 6 -0.000137269 -0.000088213 0.000373924 26 6 0.000168521 -0.000248164 -0.000661167 27 6 -0.000197895 0.000545824 0.000626230 28 6 0.000173235 -0.000783137 -0.000385710 29 6 -0.000173976 0.000341290 0.000478210 30 6 0.000267024 -0.000666761 -0.000558499 31 6 -0.000046468 0.000455471 0.000080892 32 1 -0.000105957 -0.000056830 0.000218753 33 1 0.000012788 0.000005032 -0.000216249 34 1 -0.000533105 0.000193050 -0.000249328 35 1 -0.000072216 -0.000046612 -0.000298081 36 1 0.000324054 0.000396257 -0.000398167 37 1 0.000048219 -0.000028872 0.000111899 38 1 -0.000062931 0.000095429 0.000073624 39 1 0.000007531 0.000038307 -0.000051890 40 1 0.000021923 -0.000110823 -0.000023851 41 1 -0.000033401 0.000091735 0.000022385 42 1 0.000020971 -0.000534012 -0.000179757 43 1 0.000121490 -0.000182846 -0.000280793 ------------------------------------------------------------------- Cartesian Forces: Max 0.008998945 RMS 0.001714809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005231143 RMS 0.000856432 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.03D-03 DEPred=-9.27D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 5.0454D-01 5.4779D-01 Trust test= 1.11D+00 RLast= 1.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00345 0.01120 0.01147 0.01196 Eigenvalues --- 0.01339 0.01540 0.01553 0.01601 0.01692 Eigenvalues --- 0.01700 0.01719 0.01795 0.01833 0.01946 Eigenvalues --- 0.02008 0.02058 0.02078 0.02080 0.02139 Eigenvalues --- 0.02147 0.02163 0.02181 0.02181 0.02187 Eigenvalues --- 0.02212 0.02215 0.02226 0.02248 0.02257 Eigenvalues --- 0.02260 0.02320 0.02415 0.02465 0.02479 Eigenvalues --- 0.02529 0.02572 0.04331 0.05499 0.05619 Eigenvalues --- 0.06557 0.07667 0.09380 0.12307 0.12844 Eigenvalues --- 0.15978 0.15981 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16094 Eigenvalues --- 0.16502 0.17180 0.18252 0.22002 0.22020 Eigenvalues --- 0.22106 0.22971 0.23468 0.23544 0.23671 Eigenvalues --- 0.23836 0.24072 0.24526 0.24953 0.24969 Eigenvalues --- 0.24970 0.24978 0.24987 0.24999 0.24999 Eigenvalues --- 0.25000 0.25989 0.27654 0.27805 0.28857 Eigenvalues --- 0.34274 0.34378 0.34947 0.34964 0.35283 Eigenvalues --- 0.35304 0.35364 0.35379 0.35415 0.35444 Eigenvalues --- 0.35525 0.35606 0.35791 0.35803 0.35879 Eigenvalues --- 0.39871 0.41022 0.41696 0.42454 0.42534 Eigenvalues --- 0.42951 0.44080 0.44374 0.45497 0.45574 Eigenvalues --- 0.46553 0.46699 0.46783 0.47028 0.47549 Eigenvalues --- 0.48329 0.48799 0.51702 0.52017 0.52673 Eigenvalues --- 0.53567 0.54067 0.54185 0.55869 0.57315 Eigenvalues --- 0.59601 0.63197 1.26757 RFO step: Lambda=-2.48146163D-03 EMin= 2.29731224D-03 Quartic linear search produced a step of 0.16751. Iteration 1 RMS(Cart)= 0.10504530 RMS(Int)= 0.00609814 Iteration 2 RMS(Cart)= 0.01100164 RMS(Int)= 0.00011788 Iteration 3 RMS(Cart)= 0.00010731 RMS(Int)= 0.00010470 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34921 -0.00132 -0.00112 -0.01441 -0.01554 3.33367 R2 3.19314 -0.00233 -0.00284 -0.03016 -0.03301 3.16013 R3 2.53742 0.00212 0.00137 0.01520 0.01657 2.55399 R4 2.57302 0.00368 0.00166 0.02136 0.02302 2.59603 R5 1.82753 -0.00064 -0.00080 -0.00766 -0.00846 1.81907 R6 2.66478 -0.00242 -0.00045 -0.01030 -0.01075 2.65402 R7 2.56776 -0.00015 0.00012 0.00061 0.00072 2.56848 R8 2.49395 -0.00067 0.00125 0.00842 0.00966 2.50362 R9 2.55440 -0.00147 0.00036 -0.00054 -0.00018 2.55422 R10 2.49345 0.00022 0.00014 0.00154 0.00168 2.49513 R11 2.54418 0.00004 -0.00098 -0.00752 -0.00850 2.53568 R12 2.72045 0.00045 0.00067 0.00658 0.00725 2.72770 R13 2.52755 0.00193 0.00044 0.00762 0.00807 2.53561 R14 2.53522 -0.00164 -0.00102 -0.01147 -0.01247 2.52274 R15 2.19608 0.00003 0.00016 0.00126 0.00142 2.19750 R16 2.04461 -0.00024 0.00007 -0.00028 -0.00021 2.04440 R17 2.04179 -0.00012 -0.00015 -0.00158 -0.00174 2.04005 R18 2.92101 0.00101 0.00011 0.00523 0.00533 2.92635 R19 2.05650 -0.00053 -0.00022 -0.00355 -0.00376 2.05274 R20 2.06507 -0.00000 -0.00054 -0.00417 -0.00471 2.06036 R21 2.96735 -0.00079 0.00017 -0.00244 -0.00228 2.96507 R22 2.78500 -0.00024 -0.00004 -0.00113 -0.00116 2.78384 R23 2.64029 0.00062 -0.00033 -0.00109 -0.00155 2.63874 R24 2.63942 -0.00068 0.00037 0.00121 0.00169 2.64111 R25 2.62083 -0.00021 -0.00018 -0.00223 -0.00264 2.61820 R26 2.04782 -0.00017 -0.00008 -0.00124 -0.00133 2.04649 R27 2.64598 -0.00175 0.00024 -0.00296 -0.00282 2.64316 R28 2.60028 0.00341 0.00207 0.02453 0.02672 2.62701 R29 2.05862 0.00020 0.00017 0.00203 0.00220 2.06082 R30 2.57858 0.00197 0.00083 0.01130 0.01235 2.59092 R31 2.61663 -0.00104 -0.00087 -0.00946 -0.01034 2.60630 R32 2.05088 0.00035 0.00012 0.00214 0.00226 2.05314 R33 2.64258 0.00241 0.00163 0.01895 0.02058 2.66316 R34 2.04383 0.00008 -0.00004 -0.00003 -0.00007 2.04376 R35 2.77974 -0.00010 -0.00005 -0.00072 -0.00077 2.77898 R36 2.64790 -0.00009 0.00021 0.00142 0.00163 2.64954 R37 2.64962 -0.00044 0.00036 0.00158 0.00194 2.65156 R38 2.61701 0.00052 -0.00014 0.00024 0.00010 2.61711 R39 2.04992 -0.00011 -0.00034 -0.00300 -0.00333 2.04658 R40 2.64853 -0.00044 0.00025 0.00080 0.00106 2.64959 R41 2.04933 -0.00006 -0.00022 -0.00195 -0.00218 2.04715 R42 2.64872 -0.00007 0.00025 0.00172 0.00197 2.65069 R43 2.70053 0.00027 -0.00029 -0.00142 -0.00171 2.69883 R44 2.61577 0.00038 -0.00031 -0.00146 -0.00177 2.61400 R45 2.04982 -0.00012 -0.00018 -0.00177 -0.00195 2.04787 R46 2.04862 0.00004 -0.00019 -0.00137 -0.00156 2.04706 A1 1.55072 0.00071 -0.00031 0.00055 0.00021 1.55093 A2 1.90481 0.00022 0.00285 0.02358 0.02643 1.93125 A3 1.79159 -0.00164 0.00110 0.00024 0.00133 1.79292 A4 1.79056 -0.00179 0.00139 0.00135 0.00274 1.79331 A5 1.91302 0.00106 -0.00027 0.00282 0.00254 1.91557 A6 2.11227 -0.00021 0.00115 0.00810 0.00923 2.12151 A7 2.25685 -0.00085 -0.00085 -0.01049 -0.01136 2.24549 A8 1.95446 0.00026 -0.00108 -0.00649 -0.00753 1.94693 A9 2.00502 0.00198 -0.00176 -0.00277 -0.00453 2.00049 A10 2.15360 -0.00094 0.00091 0.00204 0.00295 2.15655 A11 2.12455 -0.00105 0.00085 0.00070 0.00154 2.12609 A12 1.92454 0.00039 -0.00046 -0.00161 -0.00207 1.92248 A13 2.21852 -0.00038 0.00082 0.00395 0.00477 2.22329 A14 2.14012 -0.00001 -0.00036 -0.00236 -0.00273 2.13739 A15 1.95652 0.00001 -0.00134 -0.01059 -0.01193 1.94458 A16 1.87911 -0.00003 0.00086 0.00720 0.00810 1.88721 A17 1.91143 -0.00029 -0.00017 -0.00642 -0.00660 1.90483 A18 1.92277 0.00018 0.00054 0.00772 0.00828 1.93104 A19 1.88260 0.00010 0.00046 0.00370 0.00408 1.88668 A20 1.91132 0.00003 -0.00036 -0.00169 -0.00207 1.90925 A21 1.83588 -0.00086 0.00008 -0.00278 -0.00280 1.83308 A22 1.94988 0.00074 0.00129 0.02033 0.02159 1.97148 A23 1.96236 0.00028 0.00168 0.00996 0.01161 1.97397 A24 1.92572 0.00134 -0.00031 0.01029 0.00966 1.93538 A25 1.94628 -0.00005 -0.00240 -0.02275 -0.02516 1.92112 A26 1.84582 -0.00135 -0.00035 -0.01447 -0.01492 1.83091 A27 2.08835 0.00131 -0.00045 0.00362 0.00301 2.09136 A28 2.12285 -0.00026 0.00119 0.00848 0.00949 2.13234 A29 2.07009 -0.00102 -0.00072 -0.01019 -0.01106 2.05903 A30 2.08059 -0.00039 -0.00107 -0.01164 -0.01314 2.06745 A31 2.13020 0.00076 0.00009 0.00648 0.00662 2.13681 A32 2.07052 -0.00038 0.00121 0.00642 0.00770 2.07821 A33 2.06668 -0.00035 -0.00084 -0.00800 -0.00878 2.05791 A34 2.09355 -0.00042 0.00036 0.00083 0.00124 2.09479 A35 2.12185 0.00076 0.00068 0.00800 0.00830 2.13015 A36 2.05610 0.00221 0.00273 0.03338 0.03610 2.09221 A37 2.07359 -0.00127 -0.00142 -0.01885 -0.02040 2.05319 A38 2.15180 -0.00095 -0.00105 -0.01354 -0.01473 2.13707 A39 2.12001 -0.00523 -0.00597 -0.07052 -0.07588 2.04413 A40 2.06486 -0.00195 -0.00185 -0.02388 -0.02624 2.03862 A41 2.10554 -0.00171 -0.00250 -0.02765 -0.03065 2.07490 A42 2.11194 0.00370 0.00440 0.05328 0.05773 2.16967 A43 2.23256 -0.00066 0.00021 -0.00210 -0.00193 2.23064 A44 2.04535 -0.00020 -0.00024 -0.00412 -0.00439 2.04095 A45 2.00527 0.00086 0.00006 0.00626 0.00629 2.01155 A46 1.97114 -0.00046 0.00104 0.00599 0.00701 1.97815 A47 2.18894 -0.00040 0.00004 -0.00176 -0.00175 2.18719 A48 2.12160 0.00086 -0.00116 -0.00485 -0.00605 2.11556 A49 1.94863 0.00016 0.00068 0.00575 0.00641 1.95504 A50 2.09790 -0.00002 -0.00083 -0.00606 -0.00689 2.09101 A51 2.23653 -0.00014 0.00014 0.00045 0.00058 2.23711 A52 1.99974 -0.00066 -0.00033 -0.00574 -0.00605 1.99369 A53 2.09385 0.00082 0.00078 0.00998 0.01074 2.10459 A54 2.18957 -0.00016 -0.00044 -0.00425 -0.00470 2.18487 A55 2.12107 0.00012 -0.00094 -0.00664 -0.00758 2.11349 A56 2.08184 -0.00021 0.00022 0.00068 0.00090 2.08274 A57 2.08028 0.00009 0.00071 0.00596 0.00667 2.08695 A58 2.10526 -0.00007 -0.00046 -0.00390 -0.00437 2.10089 A59 2.10748 0.00011 0.00069 0.00602 0.00671 2.11419 A60 2.07043 -0.00004 -0.00022 -0.00210 -0.00233 2.06810 A61 2.08930 -0.00005 -0.00046 -0.00377 -0.00423 2.08507 A62 2.09946 0.00002 -0.00049 -0.00364 -0.00412 2.09534 A63 2.09442 0.00003 0.00095 0.00741 0.00836 2.10278 A64 2.09685 0.00009 0.00109 0.00888 0.00997 2.10682 A65 2.09202 0.00008 -0.00040 -0.00273 -0.00313 2.08888 A66 2.09432 -0.00018 -0.00068 -0.00615 -0.00683 2.08749 A67 2.08869 -0.00004 -0.00079 -0.00638 -0.00717 2.08153 A68 2.09394 0.00003 0.00097 0.00764 0.00860 2.10255 A69 2.10055 0.00001 -0.00017 -0.00126 -0.00144 2.09911 A70 2.10599 -0.00002 -0.00009 -0.00078 -0.00087 2.10512 A71 2.07807 0.00010 0.00088 0.00754 0.00842 2.08649 A72 2.09913 -0.00009 -0.00080 -0.00676 -0.00756 2.09157 A73 3.14576 -0.00036 0.00098 -0.01677 -0.01579 3.12997 A74 3.14157 -0.00002 0.00005 -0.00066 -0.00061 3.14096 D1 -0.01131 0.00021 -0.00137 0.00511 0.00376 -0.00756 D2 3.07186 0.00021 -0.00309 -0.00699 -0.01012 3.06173 D3 0.00630 -0.00023 0.00182 -0.00395 -0.00215 0.00415 D4 3.13254 -0.00001 0.00107 0.00525 0.00628 3.13882 D5 -2.89737 -0.00076 0.00099 -0.01136 -0.01037 -2.90774 D6 -0.80787 0.00073 0.00137 0.01031 0.01155 -0.79632 D7 1.26442 -0.00030 0.00292 0.01260 0.01566 1.28008 D8 0.00016 0.00015 -0.00053 0.00325 0.00273 0.00289 D9 3.13501 0.00004 -0.00042 -0.00146 -0.00189 3.13312 D10 -0.00479 -0.00006 0.00032 -0.00011 0.00021 -0.00459 D11 3.13898 -0.00004 0.00101 0.00526 0.00627 -3.13794 D12 -0.00714 0.00012 -0.00027 0.00451 0.00426 -0.00288 D13 -3.10401 0.00006 -0.00079 -0.00465 -0.00552 -3.10953 D14 0.00435 -0.00017 0.00050 -0.00488 -0.00439 -0.00004 D15 -3.13062 -0.00006 0.00040 -0.00026 0.00013 -3.13049 D16 0.00787 -0.00003 -0.00005 -0.00288 -0.00293 0.00494 D17 -3.13579 -0.00004 -0.00070 -0.00795 -0.00862 3.13878 D18 3.09992 0.00007 0.00059 0.00794 0.00848 3.10840 D19 -0.04373 0.00005 -0.00005 0.00287 0.00279 -0.04095 D20 1.78123 0.00018 0.00045 0.01142 0.01184 1.79307 D21 -0.33620 -0.00003 0.00003 0.00355 0.00358 -0.33262 D22 -2.41308 0.00011 0.00006 0.00499 0.00509 -2.40799 D23 -1.30590 0.00005 -0.00021 -0.00026 -0.00051 -1.30641 D24 2.85985 -0.00017 -0.00063 -0.00813 -0.00876 2.85109 D25 0.78297 -0.00002 -0.00060 -0.00669 -0.00726 0.77572 D26 0.01324 -0.00011 0.00051 -0.00486 -0.00437 0.00887 D27 -3.07248 -0.00007 0.00212 0.00661 0.00873 -3.06375 D28 -0.00849 -0.00007 0.00093 0.00187 0.00279 -0.00570 D29 3.14077 0.00003 0.00008 0.00312 0.00318 -3.13923 D30 1.14539 0.00029 -0.00077 -0.00410 -0.00492 1.14047 D31 -0.96009 -0.00080 -0.00219 -0.03222 -0.03442 -0.99451 D32 -3.00596 0.00005 -0.00004 -0.00669 -0.00665 -3.01261 D33 -3.04566 0.00038 -0.00019 0.00329 0.00303 -3.04263 D34 1.13205 -0.00071 -0.00162 -0.02483 -0.02648 1.10557 D35 -0.91383 0.00015 0.00054 0.00070 0.00129 -0.91253 D36 -0.96026 0.00058 -0.00004 0.00794 0.00785 -0.95241 D37 -3.06574 -0.00051 -0.00146 -0.02019 -0.02165 -3.08739 D38 1.17157 0.00035 0.00069 0.00534 0.00612 1.17769 D39 -0.00574 -0.00073 0.01054 -0.16353 -0.15304 -0.15878 D40 -3.08038 -0.00112 0.01016 -0.19687 -0.18690 3.01590 D41 2.03002 -0.00049 0.01124 -0.14798 -0.13655 1.89347 D42 -1.04462 -0.00088 0.01086 -0.18132 -0.17042 -1.21504 D43 -2.14608 -0.00062 0.00796 -0.17829 -0.17024 -2.31631 D44 1.06247 -0.00101 0.00758 -0.21163 -0.20411 0.85836 D45 0.11625 -0.00056 0.00127 -0.01452 -0.01330 0.10294 D46 -3.02019 -0.00052 -0.00127 -0.02778 -0.02907 -3.04926 D47 -1.94092 0.00037 0.00166 -0.00224 -0.00040 -1.94132 D48 1.20583 0.00042 -0.00088 -0.01549 -0.01616 1.18967 D49 2.24861 -0.00039 0.00361 0.00684 0.01028 2.25889 D50 -0.88783 -0.00034 0.00107 -0.00641 -0.00549 -0.89331 D51 -3.10848 0.00004 -0.00140 -0.01453 -0.01601 -3.12450 D52 -0.03365 0.00000 0.00211 0.00792 0.00997 -0.02368 D53 -0.03182 0.00044 -0.00096 0.01851 0.01721 -0.01461 D54 3.04302 0.00041 0.00255 0.04095 0.04319 3.08621 D55 0.06372 -0.00067 -0.00050 -0.03213 -0.03280 0.03092 D56 -3.12175 0.00014 0.00057 0.01243 0.01279 -3.10896 D57 -3.01161 -0.00114 -0.00089 -0.06565 -0.06657 -3.07818 D58 0.08611 -0.00033 0.00018 -0.02108 -0.02098 0.06513 D59 3.13025 0.00007 -0.00247 -0.01651 -0.01906 3.11119 D60 -0.06183 -0.00004 0.00136 0.00234 0.00347 -0.05837 D61 0.05312 0.00006 -0.00581 -0.03821 -0.04414 0.00897 D62 -3.13897 -0.00005 -0.00197 -0.01937 -0.02162 3.12260 D63 -3.09180 -0.00029 0.00339 0.00380 0.00705 -3.08475 D64 0.11026 -0.00019 -0.00039 -0.01318 -0.01362 0.09664 D65 0.10105 -0.00018 -0.00045 -0.01508 -0.01567 0.08538 D66 -2.98008 -0.00007 -0.00424 -0.03206 -0.03633 -3.01641 D67 -0.04641 0.00022 -0.00048 0.01130 0.01081 -0.03560 D68 3.03180 0.00011 0.00347 0.02901 0.03242 3.06421 D69 3.05012 0.00082 0.00176 0.05244 0.05400 3.10412 D70 -0.04658 -0.00000 0.00064 0.00668 0.00735 -0.03923 D71 0.08465 0.00002 0.00054 0.00458 0.00507 0.08972 D72 -3.12009 -0.00002 -0.00126 -0.00815 -0.00942 -3.12951 D73 -3.06200 -0.00003 0.00303 0.01755 0.02058 -3.04142 D74 0.01645 -0.00007 0.00123 0.00482 0.00609 0.02254 D75 -0.00028 0.00023 -0.00199 0.00218 0.00019 -0.00009 D76 3.13315 0.00013 -0.00106 0.00093 -0.00014 3.13301 D77 -3.12500 -0.00001 -0.00116 -0.00786 -0.00904 -3.13404 D78 0.00843 -0.00011 -0.00024 -0.00912 -0.00937 -0.00094 D79 -3.04842 -0.00011 -0.00007 -0.00836 -0.00842 -3.05684 D80 0.09254 -0.00010 -0.00004 -0.00771 -0.00774 0.08479 D81 0.10174 0.00001 -0.00103 -0.00697 -0.00800 0.09375 D82 -3.04049 0.00001 -0.00099 -0.00632 -0.00732 -3.04780 D83 -3.13859 -0.00000 -0.00012 -0.00102 -0.00114 -3.13973 D84 0.01064 -0.00001 -0.00041 -0.00349 -0.00390 0.00673 D85 0.00363 -0.00001 -0.00016 -0.00166 -0.00182 0.00182 D86 -3.13032 -0.00002 -0.00044 -0.00413 -0.00458 -3.13490 D87 3.13923 -0.00000 0.00020 0.00130 0.00149 3.14072 D88 -0.00160 0.00001 0.00023 0.00189 0.00213 0.00053 D89 -0.00298 0.00001 0.00023 0.00192 0.00216 -0.00083 D90 3.13938 0.00001 0.00027 0.00252 0.00279 -3.14102 D91 -0.00161 0.00001 -0.00002 0.00021 0.00019 -0.00142 D92 -3.14049 0.00000 -0.00011 -0.00069 -0.00079 -3.14128 D93 3.13250 0.00002 0.00027 0.00267 0.00292 3.13543 D94 -0.00638 0.00001 0.00018 0.00177 0.00194 -0.00444 D95 -0.00110 0.00000 0.00012 0.00101 0.00113 0.00004 D96 3.14151 0.00000 -0.00000 0.00013 0.00013 -3.14155 D97 3.13779 0.00001 0.00021 0.00189 0.00210 3.13989 D98 -0.00278 0.00001 0.00008 0.00101 0.00109 -0.00169 D99 0.00174 -0.00001 -0.00005 -0.00076 -0.00080 0.00094 D100 -3.14094 -0.00000 -0.00010 -0.00089 -0.00099 3.14126 D101 -3.14087 -0.00001 0.00008 0.00013 0.00021 -3.14066 D102 -0.00036 -0.00000 0.00002 -0.00001 0.00002 -0.00034 D103 0.00032 0.00000 -0.00013 -0.00072 -0.00086 -0.00053 D104 3.14114 -0.00000 -0.00017 -0.00132 -0.00149 3.13965 D105 -3.14018 -0.00000 -0.00008 -0.00059 -0.00067 -3.14086 D106 0.00063 -0.00001 -0.00011 -0.00119 -0.00130 -0.00067 Item Value Threshold Converged? Maximum Force 0.005231 0.000002 NO RMS Force 0.000856 0.000001 NO Maximum Displacement 0.702162 0.000006 NO RMS Displacement 0.110441 0.000004 NO Predicted change in Energy=-1.550642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173390 5.352793 7.723866 2 9 0 -0.122938 7.503738 1.248782 3 9 0 2.678173 10.133156 5.092708 4 8 0 2.703329 5.897154 5.024182 5 1 0 1.766775 5.679480 4.978383 6 7 0 5.152126 6.038948 1.658552 7 7 0 4.918328 8.103508 2.535439 8 7 0 4.731848 7.161820 3.486947 9 7 0 1.861337 7.737563 8.725615 10 7 0 -0.047021 9.145090 15.946417 11 6 0 5.167342 7.383066 1.457329 12 6 0 4.870488 5.940235 2.949358 13 6 0 4.389772 7.516316 4.843718 14 6 0 2.884652 7.286126 5.125950 15 6 0 1.996127 8.094874 4.116810 16 6 0 1.288274 7.420548 3.119789 17 6 0 0.528875 8.164432 2.231233 18 6 0 0.398381 9.552189 2.347276 19 6 0 1.122866 10.237211 3.315982 20 6 0 1.912317 9.489551 4.151189 21 6 0 2.531774 7.819362 6.453087 22 6 0 2.171645 7.111047 7.580371 23 6 0 1.765194 5.517380 9.337177 24 6 0 1.636028 6.869145 9.714175 25 6 0 1.276453 7.343122 11.059028 26 6 0 1.136158 6.447797 12.128852 27 6 0 0.794865 6.910298 13.388855 28 6 0 0.591861 8.283264 13.587969 29 6 0 0.730788 9.189359 12.526265 30 6 0 1.070883 8.714643 11.272305 31 6 0 0.239823 8.765312 14.885403 32 1 0 5.375679 7.842185 0.500144 33 1 0 4.765546 5.036263 3.530090 34 1 0 1.341707 6.346116 2.995160 35 1 0 -0.309572 10.050930 1.684452 36 1 0 2.563825 8.898575 6.574341 37 1 0 1.627825 4.636557 9.949508 38 1 0 1.294928 5.385003 11.994095 39 1 0 0.688114 6.213997 14.211850 40 1 0 0.572652 10.249698 12.684553 41 1 0 1.178863 9.405942 10.445329 42 1 0 4.653074 8.558935 4.997281 43 1 0 4.962449 6.893274 5.531183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.199056 0.000000 3 F 5.479933 5.434688 0.000000 4 O 2.804543 4.982223 4.236631 0.000000 5 H 2.794591 4.561673 4.547410 0.962608 0.000000 6 N 6.792033 5.489974 5.888668 4.164634 4.755113 7 N 6.482352 5.237325 3.959469 3.996005 4.666494 8 N 5.269703 5.356794 3.952833 2.842069 3.635020 9 N 2.605380 7.739190 4.427651 4.218609 4.276259 10 N 9.323202 14.789195 11.234142 11.722148 11.644659 11 C 7.235693 5.295764 5.193741 4.582765 5.183038 12 C 5.515012 5.501891 5.194303 3.000554 3.717253 13 C 4.229472 5.769599 3.136785 2.344854 3.205029 14 C 3.315545 4.911760 2.854701 1.404449 1.962839 15 C 4.534455 3.614619 2.360541 2.480611 2.574692 16 C 5.124116 2.345019 3.630766 2.819543 2.591264 17 C 6.385825 1.351513 4.084531 4.203495 3.905664 18 C 7.049348 2.382145 3.615574 5.083099 4.877817 19 C 6.662627 3.646536 2.363591 4.924623 4.893987 20 C 5.472198 4.063211 1.373762 3.780626 3.901547 21 C 2.797728 5.850805 2.688067 2.401267 2.709072 22 C 1.764101 6.745987 3.946920 2.879292 2.997273 23 C 1.672270 8.540071 6.336752 4.430153 4.361808 24 C 2.559182 8.669461 5.753068 4.907131 4.884682 25 C 3.986128 9.910854 6.733950 6.367588 6.323161 26 C 4.656048 11.003467 8.091168 7.296271 7.219224 27 C 6.034753 12.189172 9.097236 8.639239 8.555440 28 C 6.743634 12.384431 8.941155 9.137301 9.071112 29 C 6.313745 11.434675 7.742145 8.426789 8.388268 30 C 5.010886 10.166736 6.540869 7.045720 7.022103 31 C 8.165267 13.699657 10.183978 10.561197 10.488231 32 H 8.284558 5.559658 5.797994 5.602814 6.144600 33 H 4.940367 5.932123 5.725140 2.688156 3.391742 34 H 4.902963 2.556387 4.530731 2.484454 2.135008 35 H 8.044384 2.590913 4.533166 6.122518 5.854124 36 H 3.747855 6.125835 1.931968 3.380974 3.680345 37 H 2.400857 9.326765 7.409746 5.196600 5.081248 38 H 4.359769 11.043602 8.490433 7.129206 7.037725 39 H 6.711307 13.052294 10.123185 9.411414 9.311612 40 H 7.151955 11.781384 7.879270 9.064530 9.038687 41 H 4.982315 9.481010 5.606007 6.635091 6.642263 42 H 4.884920 6.162385 2.527353 3.299592 4.077050 43 H 3.867789 6.676286 3.988360 2.520501 3.462834 6 7 8 9 10 6 N 0.000000 7 N 2.255216 0.000000 8 N 2.186436 1.351635 0.000000 9 N 7.978594 6.913565 6.001246 0.000000 10 N 15.518452 14.338547 13.491084 7.600194 0.000000 11 C 1.359181 1.320366 2.087571 7.992704 15.499291 12 C 1.324856 2.203035 1.341824 6.756517 14.261015 13 C 3.592921 2.439737 1.443438 4.638001 12.066813 14 C 4.326631 3.393331 2.472633 3.769424 11.363669 15 C 4.497798 3.322659 2.958291 4.624599 12.050602 16 C 4.355844 3.739677 3.472743 5.643950 13.010743 17 C 5.120556 4.400403 4.499670 6.643393 13.762254 18 C 5.951074 4.750158 5.078548 6.790900 13.612523 19 C 6.050407 4.423513 4.744683 6.004807 12.731428 20 C 5.349416 3.683458 3.716087 4.898717 11.961817 21 C 5.746624 4.596123 3.751090 2.370772 9.926281 22 C 6.715698 5.829286 4.828388 1.341789 8.891038 23 C 8.408605 7.930571 6.762427 2.304878 7.754125 24 C 8.828660 7.989455 6.960469 1.334978 6.844956 25 C 10.251374 9.300162 8.325205 2.437723 5.374499 26 C 11.221513 10.444126 9.387297 3.710985 4.821733 27 C 12.543723 11.671475 10.658840 4.854641 3.499171 28 C 12.967034 11.870511 10.973959 5.054883 2.590983 29 C 12.148271 10.887202 10.091019 4.222652 3.507762 30 C 10.781472 9.566041 8.742181 2.839918 4.825176 31 C 14.370573 13.223010 12.356144 6.452021 1.162868 32 H 2.154889 2.102353 3.130241 8.945385 16.422260 33 H 2.158119 3.228105 2.126261 6.536431 13.935870 34 H 4.049712 4.011482 3.521403 5.919818 13.322833 35 H 6.776932 5.643365 6.083738 7.722855 14.293115 36 H 6.248339 4.742209 4.153149 2.543505 9.732066 37 H 9.117420 8.821314 7.601092 3.341958 7.687321 38 H 11.051203 10.487396 9.345645 4.066733 5.617822 39 H 13.324539 12.561987 11.501030 5.813474 3.484315 40 H 12.659964 11.247023 10.556034 4.862584 3.499131 41 H 10.214251 8.845693 8.128891 2.491320 5.642057 42 H 4.212659 2.517626 2.058943 4.729579 11.929714 43 H 3.970280 3.231268 2.074655 4.531458 11.774658 11 12 13 14 15 11 C 0.000000 12 C 2.096672 0.000000 13 C 3.477068 2.510721 0.000000 14 C 4.321904 3.239216 1.548557 0.000000 15 C 4.199538 3.777216 2.567617 1.569048 0.000000 16 C 4.220468 3.879772 3.549702 2.567327 1.396360 17 C 4.767057 4.930756 4.706555 3.834122 2.390203 18 C 5.314141 5.780005 5.129152 4.363211 2.794246 19 C 5.287582 5.713413 4.517734 3.884428 2.448167 20 C 4.721160 4.774182 3.242073 2.598206 1.397616 21 C 5.665172 4.612680 2.476704 1.473145 2.412678 22 C 6.822011 5.486422 3.545927 2.561877 3.604854 23 C 8.783360 7.115188 5.574525 4.702774 5.826580 24 C 8.994988 7.555618 5.632343 4.773337 5.741305 25 C 10.360176 8.980642 6.953620 6.147436 7.019790 26 C 11.445811 9.923002 8.049902 7.266407 8.224672 27 C 12.716264 11.248770 9.290316 8.531357 9.424281 28 C 12.996069 11.703695 9.564218 8.823658 9.576550 29 C 12.060972 10.927537 8.672298 7.938897 8.574258 30 C 10.718574 9.560637 7.333331 6.565676 7.241636 31 C 14.370255 13.110808 10.936979 10.219102 10.931454 32 H 1.081849 3.141859 4.465965 5.283228 4.956359 33 H 3.156780 1.079550 2.831517 3.338625 4.167616 34 H 4.251550 3.552342 3.751964 2.793665 2.178192 35 H 6.096366 6.732817 6.203956 5.448955 3.880563 36 H 5.937919 5.216605 2.870501 2.191063 2.647201 37 H 9.601490 7.824100 6.480004 5.645046 6.790874 38 H 11.402250 9.741673 8.077651 7.301569 8.359827 39 H 13.568641 12.017109 10.156781 9.408922 10.351735 40 H 12.465124 11.481153 9.138953 8.441598 8.948506 41 H 10.039131 9.045927 6.727456 5.974875 6.514366 42 H 3.765422 3.331493 1.086261 2.182640 2.837243 43 H 4.108304 2.753645 1.090297 2.153088 3.499051 16 17 18 19 20 16 C 0.000000 17 C 1.385490 0.000000 18 C 2.435688 1.398701 0.000000 19 C 2.828328 2.413694 1.390153 0.000000 20 C 2.394574 2.712210 2.355850 1.371058 0.000000 21 C 3.579974 4.685588 4.940824 4.203861 2.910669 22 C 4.557732 5.693996 6.040606 5.390534 4.181366 23 C 6.519618 7.683086 8.185755 7.677512 6.534085 24 C 6.626530 7.674502 7.937361 7.248730 6.155459 25 C 7.939625 8.897381 9.030261 8.267654 7.261524 26 C 9.062704 10.063722 10.288868 9.593046 8.573086 27 C 10.293567 11.231034 11.360161 10.613138 9.655864 28 C 10.526730 11.357532 11.313743 10.469651 9.604767 29 C 9.587557 10.347895 10.190876 9.277986 8.463334 30 C 8.257448 9.074001 8.989432 8.100864 7.212405 31 C 11.888537 12.671726 12.563795 11.696057 10.887842 32 H 4.873110 5.156746 5.577590 5.634849 5.295170 33 H 4.236105 5.424192 6.392556 6.353332 5.325266 34 H 1.082956 2.133203 3.404192 3.910427 3.397526 35 H 3.395911 2.135612 1.090539 2.179098 3.367006 36 H 3.968062 4.852069 4.794209 3.805945 2.577864 37 H 7.383154 8.557182 9.136132 8.696320 7.566571 38 H 9.104767 10.179663 10.546580 9.944002 8.873537 39 H 11.173619 12.139388 12.328649 11.623046 10.651048 40 H 10.000045 10.659369 10.362248 9.384722 8.671264 41 H 7.590605 8.332779 8.136892 7.177864 6.337282 42 H 4.017807 4.981533 5.109941 4.255085 3.015571 43 H 4.426330 5.671163 6.167480 5.552606 4.236548 21 22 23 24 25 21 C 0.000000 22 C 1.379192 0.000000 23 C 3.768918 2.406522 0.000000 24 C 3.512829 2.213261 1.409283 0.000000 25 C 4.797638 3.599484 2.556751 1.470571 0.000000 26 C 6.003603 4.711775 3.009121 2.501614 1.402075 27 C 7.207505 5.972798 4.392932 3.769949 2.418131 28 C 7.408441 6.321475 5.205387 4.253974 2.783536 29 C 6.481044 5.554937 4.972294 3.756422 2.420563 30 C 5.114743 4.172958 3.801220 2.480528 1.403144 31 C 8.789301 7.735117 6.607468 5.682116 4.211694 32 H 6.597412 7.805768 9.825145 9.991505 11.337670 33 H 4.612948 5.238113 6.554072 7.169118 8.612798 34 H 3.942584 4.722083 6.409939 6.745765 8.125531 35 H 5.982727 7.039972 9.133561 8.853562 9.885868 36 H 1.086476 2.088338 4.438869 3.852006 4.918250 37 H 4.813765 3.468667 1.081512 2.244971 2.946183 38 H 6.177270 4.819629 2.701460 2.741726 2.170005 39 H 8.134782 6.854347 5.040616 4.642934 3.400198 40 H 6.969638 6.201660 5.917932 4.624073 3.403799 41 H 4.503954 3.802650 4.085670 2.679352 2.154385 42 H 2.676986 3.863447 6.035363 5.848680 7.044470 43 H 2.759661 3.469176 5.157627 5.344444 6.659280 26 27 28 29 30 26 C 0.000000 27 C 1.384917 0.000000 28 C 2.407119 1.402103 0.000000 29 C 2.799719 2.437681 1.402685 0.000000 30 C 2.424154 2.794929 2.403716 1.383270 0.000000 31 C 3.711181 2.447204 1.428159 2.446712 3.707790 32 H 12.455710 13.710257 13.941687 12.962155 11.633224 33 H 9.439471 10.792292 11.363257 10.698535 9.333966 34 H 9.136570 10.423350 10.794554 9.964898 8.613616 35 H 11.142630 12.168665 12.067764 10.925637 9.778458 36 H 6.236757 7.315741 7.311513 6.234579 4.932907 37 H 2.876085 4.206284 5.254530 5.307764 4.323281 38 H 1.083004 2.126486 3.381516 3.882600 3.414334 39 H 2.143428 1.083306 2.163413 3.419912 3.878229 40 H 3.883400 3.420090 2.164115 1.083689 2.144545 41 H 3.403924 3.878149 3.388387 2.139620 1.083256 42 H 8.227084 9.382020 9.506280 8.512776 7.227189 43 H 7.639908 8.894496 9.270702 8.491768 7.170924 31 32 33 34 35 31 C 0.000000 32 H 15.302446 0.000000 33 H 12.780107 4.174450 0.000000 34 H 12.183781 4.973557 3.704665 0.000000 35 H 13.274779 6.213150 7.369538 4.262667 0.000000 36 H 8.630904 6.776308 5.388181 4.562801 5.787517 37 H 6.583026 10.658937 7.156395 7.167106 10.068768 38 H 4.571586 12.441913 9.154573 9.050235 11.429525 39 H 2.676537 14.582014 11.494021 11.236492 13.139754 40 H 2.675429 13.316343 11.338627 10.474432 11.037212 41 H 4.583281 10.907122 8.931905 8.055685 8.909793 42 H 10.830251 4.610871 3.817658 4.457601 6.150508 43 H 10.644678 5.136394 2.737085 4.454275 7.249989 36 37 38 39 40 36 H 0.000000 37 H 5.516579 0.000000 38 H 6.582478 2.202573 0.000000 39 H 8.310041 4.641005 2.444154 0.000000 40 H 6.566962 6.332552 4.966253 4.316579 0.000000 41 H 4.142474 4.816061 4.310464 4.961454 2.468509 42 H 2.639590 7.004408 8.384891 10.301841 8.865815 43 H 3.295877 5.977799 7.582535 9.699759 9.039170 41 42 43 41 H 0.000000 42 H 6.516809 0.000000 43 H 6.691626 1.776285 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3209189 0.0588695 0.0553033 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2807.2800607049 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.01D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.012720 0.012535 -0.006827 Rot= 0.999999 -0.000613 0.000144 -0.000849 Ang= -0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37361523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 945. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1713 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 945. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1713 223. Error on total polarization charges = 0.01008 SCF Done: E(RPBE1PBE) = -1753.10023221 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000574527 -0.000556845 -0.002555589 2 9 -0.000262661 0.001918310 0.002488706 3 9 0.005307467 0.005721435 -0.003639303 4 8 0.003978112 0.000689814 0.000260464 5 1 -0.004746721 0.001190273 -0.001213486 6 7 -0.000438159 -0.002131159 0.001985000 7 7 -0.000766615 0.003540754 0.001543406 8 7 0.001102385 0.003776227 -0.000408390 9 7 -0.000554638 -0.002642611 0.001711198 10 7 0.000458593 -0.000126264 -0.001853608 11 6 -0.000947788 -0.003459822 0.005791520 12 6 0.001999027 -0.000387395 -0.006576995 13 6 -0.001183279 -0.000781954 -0.004585942 14 6 -0.002110320 0.004693926 -0.001184775 15 6 0.000897138 0.000367080 0.001803613 16 6 -0.000017533 -0.000794457 0.000489362 17 6 0.000064526 0.001786461 -0.002713597 18 6 0.001116166 -0.002070979 -0.001310286 19 6 -0.001909560 -0.002576145 -0.001261455 20 6 -0.001956571 -0.002838604 0.000175450 21 6 -0.000182221 -0.003295560 0.006355781 22 6 0.002015458 0.002478330 -0.004020693 23 6 -0.001309001 -0.000206849 0.003962632 24 6 -0.000221967 -0.000035871 0.000963941 25 6 0.000179088 -0.000827764 -0.000461375 26 6 -0.000333562 0.002643593 -0.000357010 27 6 0.000090653 0.001884723 -0.001298460 28 6 -0.000239360 0.000748040 0.000658292 29 6 0.000233115 -0.003006051 0.000389406 30 6 0.000396531 -0.001451471 -0.000588447 31 6 -0.000808647 -0.000074658 0.003473136 32 1 -0.000186234 -0.000097526 0.000216827 33 1 -0.000132767 -0.000876581 -0.000639527 34 1 0.000862994 -0.000644580 0.000167091 35 1 -0.000073679 0.000049335 -0.000092382 36 1 -0.001192248 -0.003412077 0.000681473 37 1 -0.000307623 0.000266854 0.000873763 38 1 0.000308584 -0.000803362 -0.000526080 39 1 -0.000250277 0.000324318 0.001042648 40 1 -0.000213272 0.000264333 0.000771667 41 1 0.000330189 -0.000323152 -0.001088413 42 1 -0.000312138 0.001974341 -0.000544194 43 1 0.000742289 -0.000896409 0.001114634 ------------------------------------------------------------------- Cartesian Forces: Max 0.006576995 RMS 0.002048846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013756501 RMS 0.002470777 Search for a local minimum. Step number 3 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.15D-03 DEPred=-1.55D-03 R=-1.38D+00 Trust test=-1.38D+00 RLast= 4.72D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00820 0.01130 0.01146 0.01197 Eigenvalues --- 0.01422 0.01537 0.01559 0.01597 0.01692 Eigenvalues --- 0.01713 0.01715 0.01797 0.01831 0.01957 Eigenvalues --- 0.02032 0.02074 0.02078 0.02084 0.02139 Eigenvalues --- 0.02146 0.02179 0.02180 0.02181 0.02204 Eigenvalues --- 0.02211 0.02215 0.02218 0.02255 0.02257 Eigenvalues --- 0.02299 0.02327 0.02448 0.02465 0.02525 Eigenvalues --- 0.02561 0.03300 0.04424 0.05493 0.06273 Eigenvalues --- 0.07025 0.07485 0.09252 0.10641 0.12746 Eigenvalues --- 0.15992 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16102 Eigenvalues --- 0.16335 0.16906 0.19498 0.22001 0.22033 Eigenvalues --- 0.22122 0.22976 0.23478 0.23549 0.23675 Eigenvalues --- 0.23821 0.24071 0.24593 0.24960 0.24983 Eigenvalues --- 0.24990 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25982 0.27382 0.27685 0.28286 0.31686 Eigenvalues --- 0.34339 0.34494 0.34952 0.34971 0.35303 Eigenvalues --- 0.35362 0.35366 0.35381 0.35441 0.35522 Eigenvalues --- 0.35605 0.35790 0.35800 0.35878 0.36692 Eigenvalues --- 0.39890 0.41030 0.41665 0.42426 0.42506 Eigenvalues --- 0.43038 0.44126 0.44430 0.45497 0.45663 Eigenvalues --- 0.46446 0.46710 0.46816 0.47006 0.47523 Eigenvalues --- 0.48336 0.48584 0.51656 0.51968 0.52595 Eigenvalues --- 0.53778 0.54110 0.54273 0.55787 0.57410 Eigenvalues --- 0.59655 0.63338 1.26791 RFO step: Lambda=-9.13662430D-04 EMin= 2.29942288D-03 Quartic linear search produced a step of -0.70215. Iteration 1 RMS(Cart)= 0.09146265 RMS(Int)= 0.00414488 Iteration 2 RMS(Cart)= 0.00688414 RMS(Int)= 0.00006545 Iteration 3 RMS(Cart)= 0.00003551 RMS(Int)= 0.00006290 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33367 0.00172 0.01091 -0.00767 0.00325 3.33691 R2 3.16013 0.00457 0.02318 -0.01334 0.00984 3.16997 R3 2.55399 -0.00262 -0.01163 0.00756 -0.00407 2.54992 R4 2.59603 0.00314 -0.01616 0.01570 -0.00046 2.59557 R5 1.81907 0.00441 0.00594 -0.00148 0.00446 1.82353 R6 2.65402 -0.00169 0.00755 -0.00982 -0.00227 2.65175 R7 2.56848 -0.00062 -0.00051 -0.00048 -0.00097 2.56751 R8 2.50362 -0.00577 -0.00678 -0.00049 -0.00728 2.49634 R9 2.55422 -0.00296 0.00013 -0.00404 -0.00392 2.55030 R10 2.49513 -0.00023 -0.00118 0.00072 -0.00045 2.49468 R11 2.53568 0.00394 0.00597 -0.00055 0.00541 2.54108 R12 2.72770 -0.00174 -0.00509 0.00216 -0.00293 2.72477 R13 2.53561 0.00183 -0.00566 0.00675 0.00109 2.53670 R14 2.52274 0.00094 0.00876 -0.00630 0.00245 2.52519 R15 2.19750 -0.00185 -0.00100 0.00006 -0.00094 2.19656 R16 2.04440 -0.00027 0.00015 -0.00090 -0.00076 2.04364 R17 2.04005 0.00040 0.00122 -0.00055 0.00067 2.04073 R18 2.92635 0.00037 -0.00375 0.00548 0.00174 2.92809 R19 2.05274 0.00174 0.00264 -0.00118 0.00146 2.05419 R20 2.06036 0.00161 0.00331 -0.00020 0.00311 2.06347 R21 2.96507 0.00069 0.00160 -0.00277 -0.00117 2.96390 R22 2.78384 0.00463 0.00082 0.00288 0.00370 2.78754 R23 2.63874 0.00136 0.00109 0.00150 0.00268 2.64142 R24 2.64111 0.00264 -0.00119 0.00126 0.00004 2.64115 R25 2.61820 0.00052 0.00185 -0.00139 0.00058 2.61877 R26 2.04649 0.00066 0.00093 -0.00033 0.00060 2.04709 R27 2.64316 -0.00466 0.00198 -0.00783 -0.00583 2.63733 R28 2.62701 -0.00170 -0.01876 0.01415 -0.00470 2.62231 R29 2.06082 0.00013 -0.00154 0.00137 -0.00018 2.06064 R30 2.59092 0.00138 -0.00867 0.00873 -0.00005 2.59087 R31 2.60630 0.00154 0.00726 -0.00450 0.00276 2.60905 R32 2.05314 -0.00335 -0.00159 -0.00114 -0.00273 2.05041 R33 2.66316 -0.00114 -0.01445 0.01083 -0.00363 2.65953 R34 2.04376 0.00032 0.00005 0.00044 0.00049 2.04425 R35 2.77898 -0.00012 0.00054 -0.00061 -0.00008 2.77890 R36 2.64954 -0.00102 -0.00115 -0.00029 -0.00144 2.64810 R37 2.65156 -0.00198 -0.00136 -0.00153 -0.00289 2.64867 R38 2.61711 0.00132 -0.00007 0.00185 0.00177 2.61889 R39 2.04658 0.00090 0.00234 -0.00065 0.00169 2.04827 R40 2.64959 -0.00166 -0.00074 -0.00162 -0.00236 2.64723 R41 2.04715 0.00061 0.00153 -0.00039 0.00114 2.04829 R42 2.65069 -0.00100 -0.00139 -0.00014 -0.00153 2.64916 R43 2.69883 0.00149 0.00120 0.00111 0.00231 2.70114 R44 2.61400 0.00175 0.00124 0.00122 0.00246 2.61646 R45 2.04787 0.00040 0.00137 -0.00061 0.00076 2.04863 R46 2.04706 0.00066 0.00110 0.00012 0.00122 2.04828 A1 1.55093 0.00176 -0.00015 0.00451 0.00434 1.55527 A2 1.93125 -0.00395 -0.01856 0.00294 -0.01562 1.91563 A3 1.79292 -0.00237 -0.00094 -0.00926 -0.01020 1.78273 A4 1.79331 -0.00396 -0.00193 -0.01072 -0.01264 1.78066 A5 1.91557 0.00109 -0.00178 0.00612 0.00434 1.91990 A6 2.12151 -0.00260 -0.00648 -0.00071 -0.00717 2.11433 A7 2.24549 0.00151 0.00798 -0.00511 0.00289 2.24837 A8 1.94693 0.00328 0.00529 0.00272 0.00797 1.95490 A9 2.00049 0.00448 0.00318 0.01208 0.01527 2.01576 A10 2.15655 -0.00222 -0.00207 -0.00546 -0.00754 2.14901 A11 2.12609 -0.00226 -0.00108 -0.00665 -0.00774 2.11835 A12 1.92248 0.00077 0.00145 0.00178 0.00322 1.92570 A13 2.22329 -0.00138 -0.00335 -0.00251 -0.00585 2.21744 A14 2.13739 0.00061 0.00192 0.00072 0.00265 2.14004 A15 1.94458 0.00293 0.00838 -0.00031 0.00808 1.95266 A16 1.88721 -0.00129 -0.00569 -0.00034 -0.00605 1.88116 A17 1.90483 -0.00048 0.00463 -0.00477 -0.00014 1.90468 A18 1.93104 -0.00135 -0.00581 0.00190 -0.00391 1.92714 A19 1.88668 -0.00054 -0.00286 0.00232 -0.00050 1.88618 A20 1.90925 0.00072 0.00145 0.00112 0.00258 1.91183 A21 1.83308 0.00479 0.00197 -0.00238 -0.00029 1.83279 A22 1.97148 -0.00430 -0.01516 0.00122 -0.01384 1.95763 A23 1.97397 -0.00586 -0.00815 -0.01250 -0.02054 1.95342 A24 1.93538 -0.00463 -0.00678 0.00881 0.00199 1.93738 A25 1.92112 -0.00006 0.01766 -0.00540 0.01211 1.93323 A26 1.83091 0.00960 0.01047 0.01019 0.02055 1.85146 A27 2.09136 -0.01153 -0.00211 -0.00810 -0.01019 2.08117 A28 2.13234 0.01376 -0.00666 0.01824 0.01161 2.14395 A29 2.05903 -0.00227 0.00777 -0.00990 -0.00194 2.05709 A30 2.06745 0.00233 0.00923 -0.00411 0.00544 2.07289 A31 2.13681 -0.00187 -0.00465 0.00410 -0.00061 2.13621 A32 2.07821 -0.00045 -0.00540 0.00057 -0.00491 2.07331 A33 2.05791 0.00118 0.00616 -0.00219 0.00385 2.06176 A34 2.09479 -0.00117 -0.00087 -0.00188 -0.00286 2.09193 A35 2.13015 -0.00003 -0.00583 0.00391 -0.00175 2.12840 A36 2.09221 -0.00089 -0.02535 0.01954 -0.00580 2.08641 A37 2.05319 0.00044 0.01433 -0.01155 0.00283 2.05601 A38 2.13707 0.00045 0.01034 -0.00777 0.00262 2.13970 A39 2.04413 0.00364 0.05328 -0.03915 0.01388 2.05801 A40 2.03862 0.00706 0.01842 -0.00841 0.00992 2.04854 A41 2.07490 -0.00422 0.02152 -0.02237 -0.00093 2.07396 A42 2.16967 -0.00283 -0.04054 0.03081 -0.00997 2.15970 A43 2.23064 -0.00288 0.00135 -0.00726 -0.00590 2.22473 A44 2.04095 0.00280 0.00309 0.00129 0.00439 2.04534 A45 2.01155 0.00008 -0.00441 0.00597 0.00156 2.01311 A46 1.97815 -0.00355 -0.00492 -0.00327 -0.00820 1.96995 A47 2.18719 0.00127 0.00123 -0.00061 0.00063 2.18782 A48 2.11556 0.00231 0.00425 0.00385 0.00811 2.12366 A49 1.95504 -0.00129 -0.00450 0.00084 -0.00370 1.95134 A50 2.09101 0.00157 0.00484 0.00043 0.00527 2.09628 A51 2.23711 -0.00028 -0.00041 -0.00116 -0.00156 2.23555 A52 1.99369 -0.00020 0.00425 -0.00469 -0.00048 1.99321 A53 2.10459 -0.00042 -0.00754 0.00609 -0.00144 2.10315 A54 2.18487 0.00062 0.00330 -0.00146 0.00185 2.18672 A55 2.11349 0.00216 0.00532 0.00048 0.00580 2.11930 A56 2.08274 -0.00094 -0.00063 -0.00157 -0.00220 2.08054 A57 2.08695 -0.00122 -0.00469 0.00108 -0.00360 2.08335 A58 2.10089 0.00084 0.00307 -0.00069 0.00238 2.10327 A59 2.11419 -0.00088 -0.00471 0.00144 -0.00327 2.11092 A60 2.06810 0.00004 0.00163 -0.00075 0.00088 2.06898 A61 2.08507 0.00085 0.00297 -0.00057 0.00240 2.08747 A62 2.09534 0.00054 0.00290 -0.00008 0.00282 2.09816 A63 2.10278 -0.00139 -0.00587 0.00065 -0.00522 2.09756 A64 2.10682 -0.00204 -0.00700 0.00120 -0.00580 2.10102 A65 2.08888 0.00057 0.00220 -0.00003 0.00217 2.09105 A66 2.08749 0.00147 0.00480 -0.00116 0.00363 2.09112 A67 2.08153 0.00149 0.00503 -0.00069 0.00434 2.08587 A68 2.10255 -0.00150 -0.00604 0.00070 -0.00534 2.09721 A69 2.09911 0.00001 0.00101 -0.00001 0.00100 2.10011 A70 2.10512 0.00008 0.00061 -0.00033 0.00027 2.10540 A71 2.08649 -0.00104 -0.00591 0.00156 -0.00435 2.08214 A72 2.09157 0.00097 0.00531 -0.00123 0.00408 2.09564 A73 3.12997 0.00112 0.01109 -0.00690 0.00419 3.13416 A74 3.14096 0.00003 0.00043 -0.00060 -0.00017 3.14078 D1 -0.00756 0.00005 -0.00264 0.01478 0.01213 0.00457 D2 3.06173 0.00051 0.00711 0.01436 0.02144 3.08318 D3 0.00415 -0.00009 0.00151 -0.01629 -0.01483 -0.01068 D4 3.13882 -0.00004 -0.00441 -0.00003 -0.00443 3.13439 D5 -2.90774 0.00222 0.00728 -0.00054 0.00677 -2.90097 D6 -0.79632 -0.00275 -0.00811 0.00939 0.00126 -0.79506 D7 1.28008 0.00246 -0.01099 0.01457 0.00357 1.28364 D8 0.00289 -0.00006 -0.00192 0.00586 0.00396 0.00684 D9 3.13312 0.00013 0.00133 0.00185 0.00318 3.13629 D10 -0.00459 0.00003 -0.00015 -0.00139 -0.00151 -0.00610 D11 -3.13794 -0.00017 -0.00440 -0.00067 -0.00505 3.14019 D12 -0.00288 -0.00004 -0.00299 0.00634 0.00331 0.00043 D13 -3.10953 -0.00006 0.00388 -0.00216 0.00177 -3.10776 D14 -0.00004 0.00007 0.00308 -0.00765 -0.00457 -0.00461 D15 -3.13049 -0.00012 -0.00009 -0.00371 -0.00380 -3.13430 D16 0.00494 0.00002 0.00206 -0.00315 -0.00111 0.00384 D17 3.13878 0.00020 0.00605 -0.00385 0.00220 3.14097 D18 3.10840 -0.00007 -0.00595 0.00626 0.00033 3.10873 D19 -0.04095 0.00011 -0.00196 0.00556 0.00363 -0.03731 D20 1.79307 -0.00062 -0.00831 0.00541 -0.00289 1.79018 D21 -0.33262 0.00007 -0.00252 0.00347 0.00095 -0.33166 D22 -2.40799 0.00022 -0.00357 0.00502 0.00142 -2.40657 D23 -1.30641 -0.00061 0.00036 -0.00509 -0.00471 -1.31112 D24 2.85109 0.00008 0.00615 -0.00703 -0.00087 2.85022 D25 0.77572 0.00023 0.00510 -0.00548 -0.00040 0.77532 D26 0.00887 0.00004 0.00307 -0.00870 -0.00564 0.00322 D27 -3.06375 -0.00037 -0.00613 -0.00811 -0.01426 -3.07801 D28 -0.00570 -0.00012 -0.00196 -0.00396 -0.00593 -0.01163 D29 -3.13923 -0.00006 -0.00223 0.00306 0.00081 -3.13842 D30 1.14047 0.00032 0.00345 -0.00193 0.00156 1.14203 D31 -0.99451 0.00512 0.02417 -0.00686 0.01732 -0.97718 D32 -3.01261 -0.00385 0.00467 -0.02126 -0.01664 -3.02925 D33 -3.04263 -0.00027 -0.00213 -0.00129 -0.00337 -3.04600 D34 1.10557 0.00454 0.01859 -0.00621 0.01240 1.11797 D35 -0.91253 -0.00444 -0.00091 -0.02061 -0.02156 -0.93410 D36 -0.95241 -0.00051 -0.00551 0.00265 -0.00284 -0.95525 D37 -3.08739 0.00429 0.01520 -0.00228 0.01292 -3.07447 D38 1.17769 -0.00469 -0.00430 -0.01668 -0.02104 1.15666 D39 -0.15878 0.00218 0.10745 0.00611 0.11355 -0.04523 D40 3.01590 0.00381 0.13123 -0.00251 0.12883 -3.13845 D41 1.89347 0.00231 0.09588 0.00985 0.10557 1.99904 D42 -1.21504 0.00394 0.11966 0.00124 0.12086 -1.09419 D43 -2.31631 0.00545 0.11953 0.01390 0.13342 -2.18289 D44 0.85836 0.00708 0.14331 0.00528 0.14871 1.00707 D45 0.10294 0.00162 0.00934 -0.01734 -0.00795 0.09499 D46 -3.04926 0.00180 0.02041 -0.01777 0.00267 -3.04659 D47 -1.94132 -0.00066 0.00028 -0.00288 -0.00260 -1.94392 D48 1.18967 -0.00048 0.01135 -0.00331 0.00802 1.19768 D49 2.25889 -0.00064 -0.00722 -0.01633 -0.02356 2.23532 D50 -0.89331 -0.00045 0.00385 -0.01676 -0.01294 -0.90626 D51 -3.12450 0.00012 0.01124 -0.00169 0.00956 -3.11494 D52 -0.02368 0.00065 -0.00700 0.01447 0.00745 -0.01623 D53 -0.01461 -0.00113 -0.01208 0.00710 -0.00470 -0.01931 D54 3.08621 -0.00060 -0.03033 0.02326 -0.00681 3.07939 D55 0.03092 0.00422 0.02303 0.01374 0.03689 0.06781 D56 -3.10896 -0.00116 -0.00898 -0.00417 -0.01311 -3.12206 D57 -3.07818 0.00599 0.04674 0.00525 0.05213 -3.02605 D58 0.06513 0.00062 0.01473 -0.01266 0.00213 0.06726 D59 3.11119 0.00134 0.01338 0.01163 0.02509 3.13628 D60 -0.05837 0.00052 -0.00243 0.00498 0.00268 -0.05569 D61 0.00897 0.00087 0.03099 -0.00406 0.02703 0.03600 D62 3.12260 0.00005 0.01518 -0.01071 0.00462 3.12722 D63 -3.08475 -0.00044 -0.00495 -0.01671 -0.02154 -3.10629 D64 0.09664 -0.00068 0.00956 -0.02265 -0.01303 0.08361 D65 0.08538 0.00037 0.01100 -0.00992 0.00115 0.08653 D66 -3.01641 0.00013 0.02551 -0.01587 0.00966 -3.00676 D67 -0.03560 -0.00076 -0.00759 0.00404 -0.00351 -0.03911 D68 3.06421 -0.00051 -0.02276 0.01024 -0.01245 3.05176 D69 3.10412 -0.00529 -0.03792 -0.01127 -0.04894 3.05518 D70 -0.03923 0.00020 -0.00516 0.00700 0.00175 -0.03747 D71 0.08972 -0.00020 -0.00356 -0.00080 -0.00435 0.08537 D72 -3.12951 0.00007 0.00661 -0.00154 0.00509 -3.12442 D73 -3.04142 -0.00039 -0.01445 -0.00035 -0.01482 -3.05624 D74 0.02254 -0.00012 -0.00428 -0.00110 -0.00538 0.01716 D75 -0.00009 0.00014 -0.00013 0.01547 0.01532 0.01523 D76 3.13301 0.00007 0.00010 0.00811 0.00819 3.14120 D77 -3.13404 0.00008 0.00635 -0.00249 0.00386 -3.13018 D78 -0.00094 0.00001 0.00658 -0.00985 -0.00327 -0.00422 D79 -3.05684 -0.00004 0.00591 -0.01127 -0.00536 -3.06220 D80 0.08479 -0.00006 0.00544 -0.01105 -0.00561 0.07918 D81 0.09375 0.00004 0.00562 -0.00342 0.00219 0.09594 D82 -3.04780 0.00001 0.00514 -0.00320 0.00193 -3.04587 D83 -3.13973 -0.00001 0.00080 -0.00070 0.00009 -3.13964 D84 0.00673 0.00004 0.00274 -0.00162 0.00112 0.00786 D85 0.00182 0.00002 0.00128 -0.00093 0.00035 0.00217 D86 -3.13490 0.00006 0.00322 -0.00184 0.00138 -3.13352 D87 3.14072 -0.00002 -0.00105 0.00033 -0.00072 3.14001 D88 0.00053 -0.00001 -0.00149 0.00097 -0.00052 0.00001 D89 -0.00083 -0.00004 -0.00151 0.00055 -0.00097 -0.00179 D90 -3.14102 -0.00003 -0.00196 0.00119 -0.00077 3.14140 D91 -0.00142 0.00001 -0.00014 0.00053 0.00040 -0.00102 D92 -3.14128 0.00002 0.00055 -0.00001 0.00054 -3.14074 D93 3.13543 -0.00003 -0.00205 0.00143 -0.00062 3.13481 D94 -0.00444 -0.00002 -0.00136 0.00088 -0.00048 -0.00491 D95 0.00004 -0.00003 -0.00080 0.00024 -0.00055 -0.00051 D96 -3.14155 -0.00000 -0.00009 0.00011 0.00002 -3.14152 D97 3.13989 -0.00003 -0.00147 0.00079 -0.00069 3.13921 D98 -0.00169 -0.00001 -0.00077 0.00066 -0.00011 -0.00180 D99 0.00094 0.00000 0.00056 -0.00062 -0.00005 0.00088 D100 3.14126 0.00002 0.00070 -0.00032 0.00037 -3.14156 D101 -3.14066 -0.00002 -0.00015 -0.00048 -0.00063 -3.14129 D102 -0.00034 -0.00001 -0.00001 -0.00019 -0.00020 -0.00055 D103 -0.00053 0.00003 0.00060 0.00022 0.00082 0.00028 D104 3.13965 0.00002 0.00104 -0.00043 0.00061 3.14027 D105 -3.14086 0.00002 0.00047 -0.00008 0.00039 -3.14046 D106 -0.00067 0.00001 0.00091 -0.00072 0.00019 -0.00048 Item Value Threshold Converged? Maximum Force 0.013757 0.000002 NO RMS Force 0.002471 0.000001 NO Maximum Displacement 0.596139 0.000006 NO RMS Displacement 0.093666 0.000004 NO Predicted change in Energy=-1.147669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.181269 5.382050 7.705716 2 9 0 -0.337207 7.401181 1.456343 3 9 0 2.931264 10.200565 4.777245 4 8 0 2.717348 5.952530 5.052668 5 1 0 1.773653 5.754873 5.013458 6 7 0 5.163308 6.043654 1.663358 7 7 0 4.932258 8.124981 2.527906 8 7 0 4.749391 7.188023 3.481838 9 7 0 1.882557 7.747235 8.744542 10 7 0 -0.079367 9.098900 15.964013 11 6 0 5.173239 7.387004 1.460171 12 6 0 4.886955 5.959632 2.952397 13 6 0 4.412921 7.556827 4.834541 14 6 0 2.908317 7.340294 5.134806 15 6 0 2.012713 8.122382 4.111968 16 6 0 1.200493 7.405970 3.228319 17 6 0 0.437416 8.105875 2.307301 18 6 0 0.407486 9.500925 2.281063 19 6 0 1.237752 10.219193 3.129807 20 6 0 2.028322 9.515545 4.001360 21 6 0 2.560153 7.866163 6.468288 22 6 0 2.196091 7.143822 7.587161 23 6 0 1.742970 5.520399 9.318998 24 6 0 1.636119 6.865743 9.718129 25 6 0 1.269832 7.325461 11.066074 26 6 0 1.099228 6.423137 12.124558 27 6 0 0.751604 6.877119 13.386959 28 6 0 0.571320 8.249341 13.603519 29 6 0 0.741153 9.161289 12.552439 30 6 0 1.088073 8.696204 11.295308 31 6 0 0.212835 8.722401 14.903838 32 1 0 5.374618 7.837761 0.497988 33 1 0 4.782011 5.058342 3.537941 34 1 0 1.175280 6.323122 3.211347 35 1 0 -0.310981 9.981804 1.616509 36 1 0 2.589175 8.942814 6.599721 37 1 0 1.583028 4.632525 9.915933 38 1 0 1.240637 5.358577 11.977765 39 1 0 0.621630 6.175050 14.202474 40 1 0 0.600777 10.222472 12.723999 41 1 0 1.220498 9.393164 10.475824 42 1 0 4.680081 8.601778 4.969974 43 1 0 4.988782 6.939877 5.527429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.033795 0.000000 3 F 5.688279 5.435793 0.000000 4 O 2.766133 4.935833 4.262325 0.000000 5 H 2.748346 4.451867 4.600004 0.964970 0.000000 6 N 6.770552 5.669339 5.653160 4.180723 4.774549 7 N 6.473124 5.425808 3.656713 3.999974 4.666065 8 N 5.262883 5.479192 3.749543 2.850113 3.640713 9 N 2.600478 7.626594 4.781010 4.189006 4.231117 10 N 9.334073 14.608943 11.637068 11.695243 11.598744 11 C 7.209616 5.510466 4.893420 4.582047 5.181398 12 C 5.499853 5.622109 5.014012 3.019666 3.739324 13 C 4.237166 5.830966 3.031161 2.344422 3.200747 14 C 3.312536 4.905937 2.882625 1.403248 1.953394 15 C 4.522484 3.618646 2.367525 2.467729 2.544588 16 C 5.010515 2.346155 3.633800 2.782371 2.498270 17 C 6.293102 1.349357 4.087496 4.167976 3.825705 18 C 7.038345 2.375638 3.617994 5.060471 4.833766 19 C 6.725111 3.636230 2.362707 4.908259 4.874985 20 C 5.552606 4.067355 1.373519 3.778238 3.902800 21 C 2.801000 5.807796 2.906334 2.385514 2.681913 22 C 1.765819 6.638581 4.216608 2.848603 2.954925 23 C 1.677475 8.347803 6.628990 4.397467 4.312029 24 C 2.558972 8.511041 6.100063 4.875401 4.835999 25 C 3.987426 9.743471 7.111677 6.335715 6.273336 26 C 4.666994 10.808826 8.462170 7.269897 7.174202 27 C 6.046130 11.991652 9.482793 8.612747 8.509967 28 C 6.752582 12.210596 9.342361 9.110314 9.025360 29 C 6.312472 11.286460 8.144343 8.393333 8.337024 30 C 5.006382 10.025654 6.938703 7.010908 6.970157 31 C 8.175917 13.523434 10.588801 10.535194 10.443275 32 H 8.257078 5.808097 5.464875 5.600026 6.139612 33 H 4.923312 6.002361 5.603892 2.712343 3.422357 34 H 4.700743 2.555360 4.535426 2.430181 1.982059 35 H 8.027920 2.585721 4.533240 6.100247 5.809638 36 H 3.750820 6.115119 2.240621 3.369213 3.652981 37 H 2.409302 9.105900 7.695903 5.165311 5.032919 38 H 4.374442 10.833381 8.840280 7.105661 6.995909 39 H 6.728237 12.840818 10.505908 9.389382 9.270476 40 H 7.149182 11.653307 8.281458 9.031146 8.988188 41 H 4.968462 9.367256 6.004367 6.594630 6.586394 42 H 4.908666 6.241812 2.377314 3.298132 4.068671 43 H 3.879934 6.719576 3.927880 2.521837 3.464889 6 7 8 9 10 6 N 0.000000 7 N 2.265557 0.000000 8 N 2.188099 1.349562 0.000000 9 N 7.988033 6.934690 6.018929 0.000000 10 N 15.534764 14.373374 13.519359 7.602428 0.000000 11 C 1.358666 1.320129 2.075181 8.001275 15.520370 12 C 1.321004 2.207030 1.344684 6.765417 14.276607 13 C 3.592934 2.431682 1.441886 4.661234 12.100570 14 C 4.337881 3.392345 2.478920 3.774648 11.370605 15 C 4.499228 3.321596 2.959644 4.649560 12.074823 16 C 4.473132 3.864405 3.564610 5.568696 12.911311 17 C 5.196295 4.500293 4.562358 6.607202 13.702516 18 C 5.912032 4.735791 5.063942 6.857683 13.697510 19 C 5.915707 4.289217 4.652260 6.168597 12.950163 20 C 5.229572 3.540844 3.618215 5.064182 12.154054 21 C 5.760669 4.606569 3.764508 2.377943 9.932548 22 C 6.716114 5.834839 4.834767 1.342363 8.897848 23 C 8.401269 7.941935 6.774361 2.303971 7.764201 24 C 8.831547 8.009340 6.977654 1.336276 6.851347 25 C 10.257351 9.324854 8.345469 2.437794 5.381007 26 C 11.229312 10.473019 9.413042 3.713671 4.825993 27 C 12.553908 11.702737 10.685990 4.856767 3.502575 28 C 12.981481 11.903884 11.001414 5.057778 2.591733 29 C 12.159243 10.914695 10.111160 4.219293 3.509414 30 C 10.789718 9.590171 8.759576 2.835164 4.829274 31 C 14.387257 13.258716 12.385344 6.455684 1.162371 32 H 2.149781 2.097318 3.117119 8.955910 16.447929 33 H 2.151810 3.232185 2.130670 6.538017 13.941535 34 H 4.287043 4.222401 3.687206 5.757133 13.111430 35 H 6.743816 5.636487 6.073880 7.785484 14.376511 36 H 6.276860 4.768497 4.179356 2.555185 9.738349 37 H 9.105750 8.831621 7.612753 3.341151 7.700087 38 H 11.056386 10.515745 9.372247 4.070809 5.623398 39 H 13.336923 12.596796 11.532413 5.818138 3.484727 40 H 12.673476 11.274818 10.575274 4.858584 3.496098 41 H 10.218832 8.863118 8.138279 2.478860 5.647695 42 H 4.208470 2.500925 2.053791 4.775327 11.990345 43 H 3.970481 3.225648 2.074447 4.544257 11.801263 11 12 13 14 15 11 C 0.000000 12 C 2.084728 0.000000 13 C 3.463134 2.513604 0.000000 14 C 4.316828 3.253329 1.549477 0.000000 15 C 4.190672 3.779333 2.569622 1.568428 0.000000 16 C 4.348496 3.969639 3.594774 2.560404 1.397778 17 C 4.864404 4.982059 4.742682 3.832264 2.395549 18 C 5.277776 5.749530 5.132570 4.366501 2.798097 19 C 5.128063 5.611775 4.480625 3.885726 2.441684 20 C 4.569336 4.681520 3.196416 2.605918 1.397634 21 C 5.669131 4.627132 2.489491 1.475103 2.432608 22 C 6.816345 5.488542 3.558346 2.561232 3.614992 23 C 8.775655 7.114153 5.602324 4.709300 5.827198 24 C 8.998711 7.560694 5.660182 4.780223 5.757604 25 C 10.368883 8.987815 6.983161 6.153437 7.038930 26 C 11.456690 9.934297 8.087655 7.278091 8.241570 27 C 12.730243 11.261571 9.327973 8.541894 9.442803 28 C 13.014691 11.718100 9.598565 8.832158 9.601212 29 C 12.076004 10.936137 8.696098 7.939389 8.598706 30 C 10.729981 9.566843 7.354883 6.565330 7.265301 31 C 14.391701 13.126965 10.972239 10.227894 10.957373 32 H 1.081449 3.128787 4.450784 5.275434 4.944114 33 H 3.145291 1.079907 2.838984 3.356787 4.169756 34 H 4.492453 3.738411 3.826109 2.781682 2.179392 35 H 6.069109 6.706788 6.208984 5.451593 3.883854 36 H 5.959271 5.242341 2.891862 2.194515 2.682225 37 H 9.590447 7.820996 6.510022 5.652219 6.785996 38 H 11.410507 9.752649 8.119196 7.316724 8.372902 39 H 13.585001 12.033438 10.200067 9.423870 10.370416 40 H 12.482833 11.490315 9.158693 8.439641 8.976136 41 H 10.046435 9.046215 6.737045 5.965692 6.537672 42 H 3.746679 3.330818 1.087033 2.181207 2.842683 43 H 4.095917 2.757180 1.091942 2.154721 3.501262 16 17 18 19 20 16 C 0.000000 17 C 1.385795 0.000000 18 C 2.432075 1.395617 0.000000 19 C 2.815193 2.404821 1.387666 0.000000 20 C 2.394410 2.718085 2.363630 1.371031 0.000000 21 C 3.543705 4.677316 4.983901 4.293128 3.014803 22 C 4.478776 5.647601 6.075336 5.499483 4.302462 23 C 6.398908 7.586373 8.195159 7.787169 6.657319 24 C 6.526810 7.608889 7.985216 7.403399 6.313218 25 C 7.838475 8.832783 9.091353 8.447428 7.435184 26 C 8.950937 9.982391 10.336618 9.763953 8.741427 27 C 10.182295 11.152011 11.416816 10.798840 9.832637 28 C 10.428418 11.297922 11.392599 10.678159 9.794263 29 C 9.499018 10.303834 10.282405 9.494829 8.654667 30 C 8.170290 9.030842 9.075648 8.307665 7.399802 31 C 11.790937 12.613614 12.648258 11.912961 11.081024 32 H 5.006443 5.265118 5.533341 5.450812 5.127014 33 H 4.293541 5.447701 6.360248 6.273972 5.259679 34 H 1.083275 2.130716 3.399025 3.897425 3.397554 35 H 3.393730 2.134572 1.090445 2.178302 3.373018 36 H 3.956852 4.873951 4.870530 3.936470 2.719202 37 H 7.250001 8.442030 9.130962 8.796680 7.682730 38 H 8.985891 10.085171 10.577297 10.095145 9.029057 39 H 11.058133 12.052267 12.378503 11.804179 10.825914 40 H 9.922715 10.630816 10.469618 9.615314 8.866908 41 H 7.515030 8.306329 8.235698 7.392334 6.525814 42 H 4.070731 5.033484 5.127746 4.225148 2.967323 43 H 4.455814 5.695938 6.171396 5.529261 4.210377 21 22 23 24 25 21 C 0.000000 22 C 1.380650 0.000000 23 C 3.781130 2.416626 0.000000 24 C 3.523656 2.220793 1.407364 0.000000 25 C 4.805926 3.604689 2.556244 1.470531 0.000000 26 C 6.017476 4.723396 3.016705 2.505005 1.401315 27 C 7.219215 5.982919 4.401341 3.773964 2.419933 28 C 7.417129 6.329188 5.213157 4.259624 2.789283 29 C 6.480973 5.553467 4.971404 3.755504 2.420547 30 C 5.114305 4.169885 3.797424 2.477586 1.401613 31 C 8.797815 7.743318 6.616990 5.688979 4.218663 32 H 6.600492 7.800061 9.816784 9.996609 11.348840 33 H 4.626818 5.237595 6.547510 7.166454 8.610924 34 H 3.860896 4.567642 6.186278 6.545611 7.918987 35 H 6.021553 7.070236 9.135162 8.895914 9.942304 36 H 1.085032 2.089479 4.452354 3.866136 4.929990 37 H 4.826743 3.479316 1.081773 2.242589 2.944965 38 H 6.195438 4.835018 2.710640 2.744797 2.168102 39 H 8.150790 6.868756 5.053148 4.649257 3.403030 40 H 6.966008 6.197597 5.916767 4.623291 3.404265 41 H 4.492968 3.788891 4.075479 2.671086 2.150866 42 H 2.698179 3.891724 6.085683 5.901229 7.100790 43 H 2.764319 3.476092 5.189047 5.367291 6.682503 26 27 28 29 30 26 C 0.000000 27 C 1.385856 0.000000 28 C 2.408533 1.400855 0.000000 29 C 2.794418 2.431864 1.401878 0.000000 30 C 2.419630 2.792361 2.407189 1.384571 0.000000 31 C 3.714391 2.448726 1.429379 2.449657 3.713249 32 H 12.468250 13.726640 13.964097 12.981930 11.648756 33 H 9.442222 10.796077 11.367861 10.696910 9.330378 34 H 8.914097 10.199485 10.586422 9.772393 8.425530 35 H 11.183555 12.219314 12.143652 11.017023 9.863533 36 H 6.252402 7.328735 7.321600 6.236807 4.935854 37 H 2.884160 4.216336 5.263383 5.307506 4.319854 38 H 1.083897 2.128603 3.383427 3.878189 3.410099 39 H 2.146481 1.083910 2.159621 3.413872 3.876261 40 H 3.878495 3.413744 2.160479 1.084088 2.146651 41 H 3.399130 3.876215 3.392968 2.143797 1.083902 42 H 8.291988 9.447381 9.567875 8.562826 7.274702 43 H 7.675791 8.929155 9.297951 8.504574 7.181131 31 32 33 34 35 31 C 0.000000 32 H 15.328245 0.000000 33 H 12.786177 4.161450 0.000000 34 H 11.974856 5.224068 3.835993 0.000000 35 H 13.357155 6.178514 7.339683 4.258924 0.000000 36 H 8.640250 6.797866 5.410374 4.510318 5.858567 37 H 6.594217 10.646473 7.147979 6.926460 10.053979 38 H 4.575324 12.450761 9.157626 8.819564 11.451523 39 H 2.673578 14.600289 11.501655 11.006059 13.182096 40 H 2.674399 13.339856 11.337311 10.296870 11.147447 41 H 4.590491 10.919396 8.922404 7.886687 9.009961 42 H 10.892772 4.589637 3.823225 4.535271 6.169352 43 H 10.672586 5.123509 2.746087 4.504156 7.255074 36 37 38 39 40 36 H 0.000000 37 H 5.530658 0.000000 38 H 6.602171 2.212585 0.000000 39 H 8.326680 4.655975 2.449311 0.000000 40 H 6.564909 6.332263 4.962233 4.309054 0.000000 41 H 4.135247 4.807139 4.305127 4.960122 2.475095 42 H 2.672877 7.057565 8.453240 10.372998 8.910234 43 H 3.304493 6.015148 7.626004 9.742350 9.045476 41 42 43 41 H 0.000000 42 H 6.550527 0.000000 43 H 6.686194 1.779879 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3158847 0.0584691 0.0553132 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2804.2082925036 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.97D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.028702 -0.006363 0.001843 Rot= 0.999999 -0.000017 -0.000325 -0.001501 Ang= -0.18 deg. B after Tr= 0.011419 -0.017338 0.008371 Rot= 1.000000 0.000597 -0.000426 -0.000455 Ang= 0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37171200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1786 1293. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2525 1383. Error on total polarization charges = 0.01011 SCF Done: E(RPBE1PBE) = -1753.10277741 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000545927 -0.001354484 -0.001002755 2 9 0.000669031 0.001132252 0.000881082 3 9 0.000541845 -0.001974901 0.001564045 4 8 0.001410091 -0.001792300 -0.000691778 5 1 -0.001727764 0.000233274 -0.000750630 6 7 -0.000821771 0.001541978 0.001429096 7 7 -0.000825182 -0.001690964 -0.000940552 8 7 -0.000331792 0.000640354 0.003263553 9 7 -0.000359334 -0.000584732 0.000584702 10 7 0.000212006 0.000057321 -0.000793275 11 6 0.001254041 0.000850299 -0.002244468 12 6 0.000397604 -0.000678055 -0.000718117 13 6 -0.000315728 -0.000324500 -0.001353591 14 6 0.000191507 0.002619541 -0.001342192 15 6 0.000478756 -0.000207243 0.001053827 16 6 -0.000573075 -0.000080408 0.000633702 17 6 -0.000640451 -0.000573830 -0.000748319 18 6 -0.000118783 0.000817148 -0.000288387 19 6 -0.001011210 -0.003157155 -0.000595141 20 6 0.001791277 0.000590038 0.000139824 21 6 -0.000062451 0.001096868 0.000672889 22 6 0.000980264 0.001648504 -0.000110575 23 6 0.000595557 0.000266223 0.001993502 24 6 -0.000648268 -0.000079091 -0.000722407 25 6 0.000135185 -0.000496540 -0.000309974 26 6 -0.000182739 0.000975182 0.000219978 27 6 0.000176080 0.000277207 -0.000864596 28 6 -0.000124548 0.000709718 0.000318719 29 6 0.000196152 -0.001160739 -0.000288636 30 6 -0.000023685 0.000130625 0.000210921 31 6 -0.000328318 -0.000339709 0.001254399 32 1 0.000099769 0.000094746 -0.000339749 33 1 -0.000144557 -0.000282701 0.000055561 34 1 0.000313676 -0.000137841 -0.000599779 35 1 0.000031290 0.000082674 -0.000016361 36 1 -0.000288090 0.000614984 -0.000378689 37 1 -0.000126607 0.000122428 0.000306757 38 1 0.000132910 -0.000344579 -0.000175468 39 1 -0.000073434 0.000046343 0.000356449 40 1 -0.000082172 0.000175104 0.000269107 41 1 0.000123589 -0.000134498 -0.000341231 42 1 -0.000317538 0.000911211 -0.000206008 43 1 -0.000057209 -0.000239750 0.000614564 ------------------------------------------------------------------- Cartesian Forces: Max 0.003263553 RMS 0.000890864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005222090 RMS 0.000886112 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -3.99D-04 DEPred=-1.15D-03 R= 3.48D-01 Trust test= 3.48D-01 RLast= 1.98D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00866 0.01135 0.01144 0.01195 Eigenvalues --- 0.01418 0.01510 0.01565 0.01599 0.01692 Eigenvalues --- 0.01697 0.01741 0.01796 0.01832 0.01962 Eigenvalues --- 0.02046 0.02078 0.02078 0.02089 0.02139 Eigenvalues --- 0.02147 0.02181 0.02181 0.02183 0.02209 Eigenvalues --- 0.02212 0.02215 0.02221 0.02256 0.02274 Eigenvalues --- 0.02294 0.02326 0.02451 0.02474 0.02525 Eigenvalues --- 0.02562 0.03224 0.04406 0.05488 0.06766 Eigenvalues --- 0.07254 0.07444 0.09411 0.11008 0.12792 Eigenvalues --- 0.15989 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16009 0.16127 Eigenvalues --- 0.16309 0.17083 0.19342 0.22002 0.22114 Eigenvalues --- 0.22201 0.22984 0.23475 0.23595 0.23698 Eigenvalues --- 0.23865 0.24087 0.24668 0.24971 0.24973 Eigenvalues --- 0.24985 0.24997 0.24999 0.25000 0.25336 Eigenvalues --- 0.26378 0.27116 0.27911 0.28260 0.34331 Eigenvalues --- 0.34439 0.34952 0.34962 0.35128 0.35302 Eigenvalues --- 0.35363 0.35378 0.35437 0.35522 0.35599 Eigenvalues --- 0.35758 0.35796 0.35828 0.35908 0.39077 Eigenvalues --- 0.39967 0.41033 0.41685 0.42421 0.42472 Eigenvalues --- 0.43773 0.44211 0.45098 0.45501 0.45813 Eigenvalues --- 0.46710 0.46732 0.46776 0.47366 0.48287 Eigenvalues --- 0.48357 0.50605 0.51665 0.52401 0.52478 Eigenvalues --- 0.53847 0.54123 0.54519 0.55765 0.57750 Eigenvalues --- 0.59645 0.63389 1.26816 RFO step: Lambda=-2.78166323D-04 EMin= 2.30423855D-03 Quartic linear search produced a step of -0.34039. Iteration 1 RMS(Cart)= 0.03608925 RMS(Int)= 0.00023461 Iteration 2 RMS(Cart)= 0.00044739 RMS(Int)= 0.00001906 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33691 0.00155 0.00418 -0.00035 0.00384 3.34075 R2 3.16997 0.00174 0.00789 -0.00334 0.00455 3.17452 R3 2.54992 -0.00153 -0.00425 0.00195 -0.00230 2.54761 R4 2.59557 0.00026 -0.00768 0.00723 -0.00045 2.59512 R5 1.82353 0.00167 0.00136 0.00099 0.00235 1.82588 R6 2.65175 0.00167 0.00443 -0.00221 0.00222 2.65398 R7 2.56751 -0.00041 0.00009 -0.00069 -0.00060 2.56691 R8 2.49634 0.00021 -0.00081 0.00005 -0.00076 2.49557 R9 2.55030 0.00127 0.00140 -0.00039 0.00100 2.55130 R10 2.49468 0.00000 -0.00042 0.00033 -0.00009 2.49459 R11 2.54108 0.00042 0.00105 0.00013 0.00118 2.54226 R12 2.72477 -0.00069 -0.00147 0.00005 -0.00142 2.72335 R13 2.53670 0.00015 -0.00311 0.00310 -0.00001 2.53669 R14 2.52519 -0.00050 0.00341 -0.00341 0.00001 2.52520 R15 2.19656 -0.00076 -0.00016 -0.00029 -0.00046 2.19611 R16 2.04364 0.00036 0.00033 0.00017 0.00050 2.04414 R17 2.04073 0.00028 0.00036 0.00018 0.00054 2.04127 R18 2.92809 -0.00082 -0.00241 0.00080 -0.00161 2.92648 R19 2.05419 0.00077 0.00078 0.00064 0.00143 2.05562 R20 2.06347 0.00050 0.00055 0.00067 0.00121 2.06469 R21 2.96390 -0.00392 0.00117 -0.00976 -0.00858 2.95532 R22 2.78754 0.00173 -0.00086 0.00387 0.00301 2.79055 R23 2.64142 0.00040 -0.00038 0.00114 0.00079 2.64221 R24 2.64115 -0.00350 -0.00059 -0.00393 -0.00454 2.63661 R25 2.61877 0.00051 0.00070 0.00014 0.00088 2.61965 R26 2.04709 0.00014 0.00025 0.00005 0.00029 2.04739 R27 2.63733 -0.00020 0.00294 -0.00347 -0.00052 2.63682 R28 2.62231 -0.00077 -0.00750 0.00552 -0.00201 2.62030 R29 2.06064 0.00003 -0.00069 0.00065 -0.00004 2.06060 R30 2.59087 -0.00028 -0.00419 0.00342 -0.00081 2.59007 R31 2.60905 0.00077 0.00258 -0.00116 0.00143 2.61048 R32 2.05041 0.00056 0.00016 0.00051 0.00066 2.05108 R33 2.65953 -0.00060 -0.00577 0.00414 -0.00163 2.65790 R34 2.04425 0.00009 -0.00014 0.00033 0.00018 2.04444 R35 2.77890 -0.00020 0.00029 -0.00059 -0.00030 2.77860 R36 2.64810 -0.00037 -0.00007 -0.00057 -0.00063 2.64747 R37 2.64867 -0.00021 0.00032 -0.00088 -0.00056 2.64810 R38 2.61889 -0.00002 -0.00064 0.00076 0.00012 2.61901 R39 2.04827 0.00038 0.00056 0.00028 0.00084 2.04911 R40 2.64723 -0.00024 0.00044 -0.00098 -0.00054 2.64669 R41 2.04829 0.00025 0.00035 0.00020 0.00055 2.04884 R42 2.64916 -0.00026 -0.00015 -0.00036 -0.00051 2.64866 R43 2.70114 0.00036 -0.00020 0.00094 0.00074 2.70187 R44 2.61646 0.00018 -0.00024 0.00072 0.00048 2.61694 R45 2.04863 0.00022 0.00041 0.00007 0.00048 2.04911 R46 2.04828 0.00019 0.00012 0.00033 0.00045 2.04872 A1 1.55527 0.00001 -0.00155 0.00232 0.00074 1.55602 A2 1.91563 -0.00100 -0.00368 -0.00195 -0.00563 1.91000 A3 1.78273 0.00177 0.00302 -0.00014 0.00287 1.78560 A4 1.78066 0.00183 0.00337 -0.00013 0.00323 1.78389 A5 1.91990 -0.00133 -0.00234 -0.00005 -0.00240 1.91751 A6 2.11433 0.00019 -0.00070 0.00005 -0.00065 2.11368 A7 2.24837 0.00113 0.00288 -0.00000 0.00289 2.25127 A8 1.95490 0.00089 -0.00015 0.00281 0.00265 1.95755 A9 2.01576 -0.00195 -0.00365 0.00028 -0.00339 2.01237 A10 2.14901 0.00091 0.00156 -0.00006 0.00150 2.15050 A11 2.11835 0.00104 0.00211 -0.00015 0.00195 2.12030 A12 1.92570 -0.00032 -0.00039 0.00008 -0.00032 1.92538 A13 2.21744 0.00007 0.00037 -0.00099 -0.00062 2.21682 A14 2.14004 0.00024 0.00003 0.00092 0.00095 2.14099 A15 1.95266 0.00021 0.00131 -0.00000 0.00130 1.95396 A16 1.88116 -0.00019 -0.00070 -0.00255 -0.00325 1.87791 A17 1.90468 0.00039 0.00230 0.00193 0.00423 1.90891 A18 1.92714 -0.00045 -0.00149 -0.00286 -0.00435 1.92278 A19 1.88618 -0.00018 -0.00122 0.00162 0.00040 1.88658 A20 1.91183 0.00024 -0.00017 0.00197 0.00181 1.91364 A21 1.83279 0.00043 0.00105 0.00365 0.00474 1.83753 A22 1.95763 -0.00011 -0.00264 0.00141 -0.00121 1.95642 A23 1.95342 0.00138 0.00304 0.00572 0.00879 1.96221 A24 1.93738 -0.00059 -0.00397 -0.00260 -0.00659 1.93079 A25 1.93323 -0.00036 0.00444 -0.00517 -0.00076 1.93248 A26 1.85146 -0.00074 -0.00192 -0.00313 -0.00508 1.84637 A27 2.08117 0.00386 0.00244 0.00578 0.00822 2.08939 A28 2.14395 -0.00522 -0.00718 -0.00431 -0.01150 2.13245 A29 2.05709 0.00136 0.00442 -0.00149 0.00298 2.06008 A30 2.07289 -0.00084 0.00262 -0.00373 -0.00100 2.07189 A31 2.13621 0.00066 -0.00205 0.00359 0.00151 2.13772 A32 2.07331 0.00017 -0.00095 0.00010 -0.00089 2.07242 A33 2.06176 0.00057 0.00168 -0.00007 0.00157 2.06332 A34 2.09193 -0.00041 0.00055 -0.00204 -0.00152 2.09041 A35 2.12840 -0.00016 -0.00223 0.00201 -0.00015 2.12825 A36 2.08641 -0.00070 -0.01032 0.00736 -0.00296 2.08345 A37 2.05601 0.00043 0.00598 -0.00420 0.00179 2.05781 A38 2.13970 0.00027 0.00412 -0.00309 0.00105 2.14074 A39 2.05801 0.00123 0.02110 -0.01524 0.00577 2.06378 A40 2.04854 -0.00278 0.00555 -0.01007 -0.00450 2.04403 A41 2.07396 0.00368 0.01075 -0.00114 0.00963 2.08359 A42 2.15970 -0.00089 -0.01626 0.01149 -0.00482 2.15488 A43 2.22473 0.00276 0.00267 0.00398 0.00665 2.23138 A44 2.04534 -0.00174 0.00000 -0.00440 -0.00440 2.04094 A45 2.01311 -0.00103 -0.00267 0.00042 -0.00225 2.01086 A46 1.96995 -0.00092 0.00041 -0.00326 -0.00287 1.96708 A47 2.18782 0.00184 0.00038 0.00388 0.00426 2.19208 A48 2.12366 -0.00091 -0.00070 -0.00037 -0.00107 2.12259 A49 1.95134 -0.00036 -0.00092 -0.00040 -0.00134 1.95000 A50 2.09628 0.00053 0.00055 0.00172 0.00227 2.09856 A51 2.23555 -0.00017 0.00033 -0.00130 -0.00097 2.23459 A52 1.99321 0.00038 0.00222 -0.00136 0.00085 1.99406 A53 2.10315 -0.00049 -0.00317 0.00174 -0.00142 2.10172 A54 2.18672 0.00011 0.00097 -0.00034 0.00063 2.18736 A55 2.11930 0.00052 0.00060 0.00131 0.00192 2.12121 A56 2.08054 -0.00020 0.00044 -0.00110 -0.00066 2.07988 A57 2.08335 -0.00032 -0.00105 -0.00021 -0.00126 2.08209 A58 2.10327 0.00022 0.00068 0.00015 0.00082 2.10410 A59 2.11092 -0.00026 -0.00117 -0.00007 -0.00124 2.10968 A60 2.06898 0.00003 0.00049 -0.00008 0.00041 2.06939 A61 2.08747 0.00031 0.00062 0.00040 0.00102 2.08849 A62 2.09816 0.00012 0.00044 0.00055 0.00100 2.09916 A63 2.09756 -0.00043 -0.00107 -0.00095 -0.00202 2.09554 A64 2.10102 -0.00063 -0.00142 -0.00084 -0.00226 2.09876 A65 2.09105 0.00009 0.00033 0.00020 0.00053 2.09158 A66 2.09112 0.00053 0.00109 0.00064 0.00173 2.09285 A67 2.08587 0.00044 0.00096 0.00072 0.00169 2.08755 A68 2.09721 -0.00047 -0.00111 -0.00103 -0.00214 2.09507 A69 2.10011 0.00003 0.00015 0.00031 0.00046 2.10057 A70 2.10540 -0.00003 0.00020 -0.00022 -0.00002 2.10537 A71 2.08214 -0.00033 -0.00139 -0.00042 -0.00181 2.08034 A72 2.09564 0.00036 0.00118 0.00064 0.00183 2.09747 A73 3.13416 0.00070 0.00395 0.01943 0.02338 3.15754 A74 3.14078 0.00004 0.00027 0.00095 0.00122 3.14200 D1 0.00457 -0.00044 -0.00541 -0.00820 -0.01360 -0.00904 D2 3.08318 -0.00029 -0.00385 -0.00378 -0.00763 3.07555 D3 -0.01068 0.00048 0.00578 0.00880 0.01460 0.00392 D4 3.13439 0.00008 -0.00063 0.00323 0.00259 3.13698 D5 -2.90097 0.00077 0.00122 0.01705 0.01829 -2.88268 D6 -0.79506 0.00026 -0.00436 0.01699 0.01263 -0.78244 D7 1.28364 0.00019 -0.00654 0.01791 0.01135 1.29499 D8 0.00684 -0.00035 -0.00228 -0.00548 -0.00775 -0.00091 D9 3.13629 0.00000 -0.00044 0.00130 0.00086 3.13715 D10 -0.00610 0.00013 0.00044 0.00181 0.00225 -0.00385 D11 3.14019 0.00003 -0.00041 0.00024 -0.00017 3.14003 D12 0.00043 -0.00030 -0.00258 -0.00507 -0.00765 -0.00722 D13 -3.10776 -0.00021 0.00128 -0.00485 -0.00355 -3.11132 D14 -0.00461 0.00041 0.00305 0.00663 0.00968 0.00507 D15 -3.13430 0.00006 0.00125 -0.00002 0.00123 -3.13306 D16 0.00384 0.00011 0.00137 0.00211 0.00348 0.00732 D17 3.14097 0.00019 0.00219 0.00358 0.00577 -3.13644 D18 3.10873 -0.00002 -0.00300 0.00186 -0.00113 3.10760 D19 -0.03731 0.00007 -0.00219 0.00334 0.00116 -0.03615 D20 1.79018 -0.00040 -0.00305 -0.00665 -0.00969 1.78049 D21 -0.33166 0.00016 -0.00154 -0.00138 -0.00292 -0.33459 D22 -2.40657 -0.00023 -0.00222 -0.00336 -0.00557 -2.41214 D23 -1.31112 -0.00024 0.00178 -0.00638 -0.00460 -1.31572 D24 2.85022 0.00032 0.00328 -0.00111 0.00217 2.85239 D25 0.77532 -0.00007 0.00261 -0.00309 -0.00048 0.77483 D26 0.00322 0.00027 0.00341 0.00517 0.00856 0.01179 D27 -3.07801 0.00001 0.00188 0.00075 0.00263 -3.07538 D28 -0.01163 0.00010 0.00107 0.00167 0.00273 -0.00890 D29 -3.13842 -0.00006 -0.00136 -0.00110 -0.00247 -3.14089 D30 1.14203 -0.00030 0.00114 0.00697 0.00812 1.15015 D31 -0.97718 -0.00011 0.00582 0.00446 0.01029 -0.96690 D32 -3.02925 0.00142 0.00793 0.01324 0.02115 -3.00810 D33 -3.04600 -0.00071 0.00011 0.00180 0.00192 -3.04408 D34 1.11797 -0.00052 0.00479 -0.00071 0.00410 1.12206 D35 -0.93410 0.00101 0.00690 0.00807 0.01496 -0.91914 D36 -0.95525 -0.00080 -0.00171 0.00352 0.00181 -0.95344 D37 -3.07447 -0.00060 0.00297 0.00101 0.00398 -3.07048 D38 1.15666 0.00092 0.00508 0.00978 0.01484 1.17150 D39 -0.04523 0.00024 0.01344 0.00476 0.01820 -0.02703 D40 -3.13845 0.00032 0.01977 0.00525 0.02503 -3.11343 D41 1.99904 0.00032 0.01055 0.00855 0.01907 2.01812 D42 -1.09419 0.00040 0.01687 0.00903 0.02591 -1.06828 D43 -2.18289 -0.00090 0.01253 -0.00107 0.01145 -2.17144 D44 1.00707 -0.00082 0.01886 -0.00059 0.01828 1.02535 D45 0.09499 0.00054 0.00724 0.00634 0.01357 0.10855 D46 -3.04659 0.00061 0.00899 0.00897 0.01794 -3.02865 D47 -1.94392 -0.00063 0.00102 0.00151 0.00254 -1.94138 D48 1.19768 -0.00056 0.00277 0.00414 0.00692 1.20460 D49 2.23532 0.00074 0.00452 0.00944 0.01396 2.24928 D50 -0.90626 0.00081 0.00627 0.01207 0.01833 -0.88792 D51 -3.11494 0.00018 0.00220 0.00249 0.00472 -3.11022 D52 -0.01623 -0.00014 -0.00593 0.00112 -0.00479 -0.02103 D53 -0.01931 -0.00009 -0.00426 0.00194 -0.00224 -0.02155 D54 3.07939 -0.00040 -0.01238 0.00057 -0.01176 3.06764 D55 0.06781 -0.00050 -0.00139 -0.00955 -0.01091 0.05690 D56 -3.12206 0.00009 0.00011 -0.00282 -0.00268 -3.12474 D57 -3.02605 -0.00049 0.00492 -0.00926 -0.00433 -3.03038 D58 0.06726 0.00010 0.00642 -0.00254 0.00390 0.07116 D59 3.13628 -0.00002 -0.00205 0.00449 0.00247 3.13875 D60 -0.05569 0.00001 -0.00209 0.00224 0.00020 -0.05549 D61 0.03600 0.00028 0.00583 0.00571 0.01156 0.04757 D62 3.12722 0.00031 0.00579 0.00347 0.00930 3.13652 D63 -3.10629 -0.00000 0.00493 -0.00726 -0.00228 -3.10857 D64 0.08361 0.00002 0.00907 -0.00877 0.00032 0.08393 D65 0.08653 -0.00006 0.00494 -0.00503 -0.00007 0.08646 D66 -3.00676 -0.00004 0.00908 -0.00654 0.00254 -3.00422 D67 -0.03911 0.00006 -0.00249 0.00413 0.00164 -0.03747 D68 3.05176 0.00004 -0.00680 0.00570 -0.00108 3.05068 D69 3.05518 0.00034 -0.00172 0.00611 0.00443 3.05961 D70 -0.03747 -0.00008 -0.00310 -0.00048 -0.00360 -0.04107 D71 0.08537 0.00003 -0.00025 0.00056 0.00031 0.08568 D72 -3.12442 0.00021 0.00147 0.00527 0.00675 -3.11767 D73 -3.05624 -0.00004 -0.00196 -0.00203 -0.00400 -3.06024 D74 0.01716 0.00014 -0.00024 0.00268 0.00244 0.01960 D75 0.01523 -0.00045 -0.00528 -0.00807 -0.01334 0.00189 D76 3.14120 -0.00029 -0.00274 -0.00513 -0.00787 3.13332 D77 -3.13018 -0.00001 0.00176 -0.00193 -0.00016 -3.13035 D78 -0.00422 0.00015 0.00430 0.00101 0.00531 0.00109 D79 -3.06220 0.00008 0.00469 -0.00184 0.00286 -3.05934 D80 0.07918 0.00007 0.00455 -0.00213 0.00242 0.08160 D81 0.09594 -0.00010 0.00198 -0.00492 -0.00295 0.09299 D82 -3.04587 -0.00011 0.00183 -0.00522 -0.00339 -3.04926 D83 -3.13964 0.00001 0.00036 0.00001 0.00037 -3.13927 D84 0.00786 0.00002 0.00095 -0.00003 0.00092 0.00878 D85 0.00217 0.00003 0.00050 0.00031 0.00081 0.00298 D86 -3.13352 0.00004 0.00109 0.00027 0.00136 -3.13216 D87 3.14001 -0.00001 -0.00026 -0.00022 -0.00048 3.13953 D88 0.00001 -0.00001 -0.00055 0.00012 -0.00043 -0.00042 D89 -0.00179 -0.00003 -0.00040 -0.00051 -0.00091 -0.00270 D90 3.14140 -0.00002 -0.00069 -0.00017 -0.00086 3.14054 D91 -0.00102 -0.00000 -0.00020 0.00013 -0.00007 -0.00110 D92 -3.14074 0.00000 0.00008 -0.00000 0.00008 -3.14066 D93 3.13481 -0.00002 -0.00078 0.00017 -0.00062 3.13419 D94 -0.00491 -0.00001 -0.00050 0.00004 -0.00046 -0.00537 D95 -0.00051 -0.00002 -0.00020 -0.00038 -0.00057 -0.00109 D96 -3.14152 -0.00001 -0.00005 -0.00028 -0.00033 3.14133 D97 3.13921 -0.00002 -0.00048 -0.00025 -0.00073 3.13848 D98 -0.00180 -0.00002 -0.00033 -0.00015 -0.00048 -0.00228 D99 0.00088 0.00002 0.00029 0.00018 0.00048 0.00136 D100 -3.14156 0.00001 0.00021 0.00017 0.00039 -3.14117 D101 -3.14129 0.00001 0.00014 0.00008 0.00023 -3.14106 D102 -0.00055 0.00001 0.00006 0.00007 0.00014 -0.00041 D103 0.00028 0.00001 0.00001 0.00026 0.00027 0.00055 D104 3.14027 0.00000 0.00030 -0.00008 0.00022 3.14048 D105 -3.14046 0.00001 0.00009 0.00027 0.00036 -3.14010 D106 -0.00048 0.00001 0.00038 -0.00007 0.00031 -0.00017 Item Value Threshold Converged? Maximum Force 0.005222 0.000002 NO RMS Force 0.000886 0.000001 NO Maximum Displacement 0.151758 0.000006 NO RMS Displacement 0.036090 0.000004 NO Predicted change in Energy=-2.820370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.192001 5.347288 7.729430 2 9 0 -0.358488 7.440464 1.468876 3 9 0 2.983207 10.141807 4.799589 4 8 0 2.713393 5.918023 5.033351 5 1 0 1.767792 5.727630 4.977180 6 7 0 5.159525 6.096782 1.626994 7 7 0 4.910905 8.153254 2.537754 8 7 0 4.743157 7.194506 3.473386 9 7 0 1.873944 7.719497 8.744646 10 7 0 -0.099132 9.169728 15.937095 11 6 0 5.161247 7.443934 1.452945 12 6 0 4.888896 5.979609 2.914246 13 6 0 4.407967 7.532264 4.833696 14 6 0 2.905557 7.305656 5.133124 15 6 0 2.016220 8.097091 4.119001 16 6 0 1.186585 7.401026 3.234607 17 6 0 0.435500 8.121760 2.319109 18 6 0 0.435312 9.516970 2.299893 19 6 0 1.284045 10.208982 3.150446 20 6 0 2.064758 9.487652 4.015735 21 6 0 2.554304 7.828431 6.468772 22 6 0 2.196763 7.109866 7.593097 23 6 0 1.766965 5.498498 9.347602 24 6 0 1.638677 6.846356 9.728473 25 6 0 1.268407 7.319053 11.070652 26 6 0 1.111653 6.431094 12.142893 27 6 0 0.759466 6.898600 13.399149 28 6 0 0.560177 8.270682 13.597321 29 6 0 0.716937 9.168052 12.532118 30 6 0 1.068733 8.690040 11.280924 31 6 0 0.196454 8.757076 14.891680 32 1 0 5.355493 7.918068 0.500283 33 1 0 4.791755 5.063041 3.477529 34 1 0 1.144429 6.318792 3.206053 35 1 0 -0.275712 10.018170 1.642422 36 1 0 2.571583 8.906305 6.595050 37 1 0 1.618930 4.616739 9.956722 38 1 0 1.268357 5.366265 12.011050 39 1 0 0.640228 6.207421 14.225917 40 1 0 0.562177 10.229691 12.689488 41 1 0 1.191433 9.375827 10.450265 42 1 0 4.667310 8.577582 4.986443 43 1 0 4.988093 6.906427 5.515989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076787 0.000000 3 F 5.674274 5.436712 0.000000 4 O 2.804716 4.945681 4.238843 0.000000 5 H 2.810604 4.445566 4.581891 0.966213 0.000000 6 N 6.826980 5.681456 5.582468 4.197473 4.781617 7 N 6.497645 5.423751 3.575788 4.006659 4.659786 8 N 5.294764 5.486834 3.680058 2.860566 3.642241 9 N 2.599846 7.615671 4.760412 4.209952 4.262934 10 N 9.339492 14.573503 11.596973 11.720730 11.638436 11 C 7.253041 5.519759 4.818963 4.597793 5.184734 12 C 5.555094 5.635445 4.950765 3.037632 3.749731 13 C 4.250870 5.835198 2.973352 2.348874 3.201220 14 C 3.329440 4.909061 2.856752 1.404423 1.951664 15 C 4.541753 3.618502 2.362018 2.463823 2.532298 16 C 5.043029 2.346617 3.631653 2.786740 2.484877 17 C 6.328867 1.348139 4.089521 4.172812 3.817355 18 C 7.067679 2.373307 3.623627 5.061014 4.827262 19 C 6.739997 3.631844 2.368826 4.899051 4.863485 20 C 5.563302 4.068119 1.373279 3.768092 3.892342 21 C 2.806527 5.799469 2.884760 2.394870 2.693847 22 C 1.767850 6.644147 4.197005 2.870487 2.989585 23 C 1.679881 8.388272 6.612411 4.436720 4.376425 24 C 2.559208 8.518368 6.079610 4.905200 4.882930 25 C 3.988063 9.739386 7.087645 6.363951 6.317628 26 C 4.671235 10.821958 8.437785 7.305778 7.229995 27 C 6.050160 11.994785 9.455995 8.646730 8.562562 28 C 6.755829 12.191488 9.315163 9.138540 9.068201 29 C 6.311883 11.248841 8.116414 8.413086 8.367669 30 C 5.004881 9.993732 6.912347 7.030018 7.000124 31 C 8.179651 13.498633 10.560955 10.563231 10.485416 32 H 8.299226 5.815141 5.390435 5.615120 6.141028 33 H 4.991811 6.017626 5.550906 2.733343 3.440201 34 H 4.743645 2.556304 4.531656 2.441575 1.968488 35 H 8.059678 2.584867 4.539112 6.102815 5.805621 36 H 3.754665 6.083721 2.218012 3.374736 3.656167 37 H 2.413077 9.161176 7.680081 5.208721 5.104124 38 H 4.380153 10.866754 8.817691 7.147086 7.060832 39 H 6.734402 12.855346 10.479723 9.427886 9.329563 40 H 7.148172 11.598687 8.253460 9.046250 9.011202 41 H 4.963185 9.317362 5.977233 6.604220 6.602741 42 H 4.907742 6.238988 2.306061 3.300492 4.065651 43 H 3.892090 6.726830 3.873046 2.526685 3.471342 6 7 8 9 10 6 N 0.000000 7 N 2.262824 0.000000 8 N 2.188041 1.350091 0.000000 9 N 8.005573 6.923639 6.024465 0.000000 10 N 15.552346 14.341410 13.516409 7.597863 0.000000 11 C 1.358349 1.320082 2.078267 8.003199 15.506146 12 C 1.320601 2.206120 1.345308 6.790487 14.305659 13 C 3.592824 2.431034 1.441137 4.663888 12.094656 14 C 4.339895 3.387594 2.478681 3.778701 11.367881 15 C 4.482376 3.298894 2.944090 4.643212 12.053739 16 C 4.479924 3.862902 3.570556 5.561872 12.889321 17 C 5.186132 4.480853 4.555004 6.596853 13.668710 18 C 5.871002 4.684788 5.032739 6.843641 13.652088 19 C 5.852387 4.213730 4.599654 6.151471 12.903164 20 C 5.175100 3.473557 3.567420 5.052265 12.120327 21 C 5.764425 4.594778 3.763679 2.377889 9.924159 22 C 6.737854 5.831957 4.843894 1.342358 8.895868 23 C 8.454300 7.956514 6.800042 2.303874 7.770564 24 C 8.865223 8.007615 6.991789 1.336279 6.853103 25 C 10.286759 9.315258 8.355109 2.436665 5.383069 26 C 11.273027 10.471811 9.430321 3.713375 4.833435 27 C 12.593135 11.695234 10.699445 4.855958 3.512319 28 C 13.006481 11.885143 11.006795 5.057494 2.591817 29 C 12.169264 10.886068 10.107717 4.216861 3.501406 30 C 10.800829 9.565220 8.757606 2.832494 4.824308 31 C 14.410451 13.236696 12.389171 6.455739 1.162130 32 H 2.150573 2.098633 3.120551 8.951544 16.419950 33 H 2.151361 3.232149 2.132023 6.581253 14.000944 34 H 4.320152 4.242431 3.713380 5.759356 13.105485 35 H 6.702187 5.583953 6.042727 7.768301 14.320919 36 H 6.266772 4.743539 4.170225 2.552641 9.719873 37 H 9.171189 8.853537 7.644561 3.340848 7.710143 38 H 11.113210 10.525150 9.397255 4.071097 5.634731 39 H 13.385408 12.595162 11.550986 5.818313 3.500007 40 H 12.672620 11.237469 10.565485 4.856293 3.479627 41 H 10.215086 8.828192 8.127099 2.473537 5.640332 42 H 4.205061 2.497092 2.051340 4.760598 11.957692 43 H 3.976077 3.229615 2.077308 4.558863 11.815323 11 12 13 14 15 11 C 0.000000 12 C 2.086582 0.000000 13 C 3.464781 2.515217 0.000000 14 C 4.318678 3.258137 1.548626 0.000000 15 C 4.174406 3.766622 2.559350 1.563886 0.000000 16 C 4.355927 3.978714 3.598834 2.562875 1.398196 17 C 4.852048 4.977523 4.738264 3.832217 2.395598 18 C 5.229652 5.720557 5.112847 4.361103 2.797227 19 C 5.055660 5.562225 4.444889 3.871643 2.436034 20 C 4.509204 4.636314 3.159625 2.591642 1.395234 21 C 5.665908 4.637146 2.489429 1.476695 2.425518 22 C 6.826510 5.515135 3.561199 2.567526 3.616152 23 C 8.810872 7.167007 5.611278 4.724831 5.844064 24 C 9.013876 7.599267 5.665534 4.788859 5.759606 25 C 10.376420 9.023802 6.985837 6.159113 7.034915 26 C 11.476063 9.981950 8.093368 7.288333 8.244794 27 C 12.743031 11.306190 9.331670 8.549770 9.441238 28 C 13.013040 11.752230 9.599576 8.835989 9.591076 29 C 12.061199 10.957868 8.692824 7.937486 8.579955 30 C 10.718704 9.588607 7.352392 6.563983 7.248618 31 C 14.386559 13.160253 10.972695 10.231093 10.945216 32 H 1.081712 3.130903 4.452541 5.276405 4.927262 33 H 3.147080 1.080194 2.843157 3.365718 4.161795 34 H 4.524838 3.771105 3.843490 2.790892 2.180789 35 H 6.018564 6.678375 6.188764 5.446394 3.882902 36 H 5.940213 5.242500 2.891827 2.193364 2.663470 37 H 9.636143 7.883309 6.521074 5.670342 6.808060 38 H 11.443114 9.810011 8.127921 7.331270 8.384578 39 H 13.605785 12.085403 10.206120 9.434867 10.373715 40 H 12.456796 11.503871 9.153124 8.434456 8.950725 41 H 10.022145 9.055226 6.729834 5.957836 6.511555 42 H 3.743627 3.330551 1.087788 2.177863 2.830479 43 H 4.102099 2.763674 1.092584 2.154744 3.493034 16 17 18 19 20 16 C 0.000000 17 C 1.386262 0.000000 18 C 2.432143 1.395343 0.000000 19 C 2.810908 2.401593 1.386604 0.000000 20 C 2.394861 2.720052 2.366447 1.370604 0.000000 21 C 3.537394 4.668519 4.972006 4.276900 3.001676 22 C 4.483489 5.651630 6.075761 5.493153 4.297535 23 C 6.428465 7.619318 8.221412 7.799142 6.665645 24 C 6.533173 7.613998 7.985241 7.396179 6.308198 25 C 7.836901 8.827660 9.080259 8.430991 7.423533 26 C 8.961247 9.991109 10.337539 9.755320 8.735081 27 C 10.185911 11.152056 11.408524 10.782845 9.821173 28 C 10.417991 11.279884 11.366649 10.649798 9.775048 29 C 9.475582 10.270320 10.242045 9.456263 8.628298 30 C 8.149764 9.002114 9.041236 8.273948 7.376396 31 C 11.777376 12.590882 12.616956 11.880550 11.059406 32 H 5.012350 5.249376 5.477524 5.371065 5.064675 33 H 4.303770 5.447444 6.340576 6.236323 5.225261 34 H 1.083431 2.130713 3.398869 3.893092 3.397685 35 H 3.394526 2.135439 1.090423 2.177931 3.375183 36 H 3.934039 4.843762 4.835797 3.901284 2.692155 37 H 7.288759 8.486390 9.167347 8.815369 7.695445 38 H 9.009600 10.110396 10.593813 10.097646 9.030235 39 H 11.069422 12.061454 12.378415 11.793772 10.818365 40 H 9.888681 10.583203 10.414785 9.566339 8.834158 41 H 7.481015 8.261950 8.186587 7.347795 6.494488 42 H 4.070462 5.023013 5.099982 4.180770 2.922974 43 H 4.461030 5.694135 6.155162 5.497512 4.178441 21 22 23 24 25 21 C 0.000000 22 C 1.381404 0.000000 23 C 3.786311 2.420644 0.000000 24 C 3.525407 2.222775 1.406500 0.000000 25 C 4.805236 3.605411 2.555755 1.470370 0.000000 26 C 6.019089 4.726397 3.018744 2.505917 1.400979 27 C 7.219152 5.985039 4.403450 3.774865 2.420268 28 C 7.415412 6.330609 5.215501 4.261437 2.791280 29 C 6.475697 5.551570 4.970847 3.755036 2.420495 30 C 5.109412 4.167669 3.796208 2.476713 1.401317 31 C 8.795863 7.744924 6.619791 5.691183 4.221048 32 H 6.593752 7.806330 9.849208 10.006137 11.348824 33 H 4.647699 5.278388 6.617910 7.224708 8.669434 34 H 3.861618 4.580324 6.227283 6.562361 7.928923 35 H 6.008127 7.069787 9.163501 8.894352 9.927792 36 H 1.085383 2.088967 4.453886 3.864200 4.924292 37 H 4.832772 3.483718 1.081869 2.241357 2.943842 38 H 6.199416 4.839461 2.712941 2.745535 2.167424 39 H 8.152586 6.872518 5.056685 4.651036 3.403826 40 H 6.959304 6.195028 5.916409 4.623139 3.404586 41 H 4.483763 3.782681 4.071951 2.668189 2.149680 42 H 2.687624 3.879748 6.075563 5.886986 7.081952 43 H 2.771501 3.485296 5.199922 5.382120 6.697806 26 27 28 29 30 26 C 0.000000 27 C 1.385922 0.000000 28 C 2.409060 1.400570 0.000000 29 C 2.792533 2.429807 1.401608 0.000000 30 C 2.418196 2.791376 2.408357 1.384826 0.000000 31 C 3.715322 2.449196 1.429769 2.450987 3.715229 32 H 12.480850 13.731115 13.951767 12.955451 11.627316 33 H 9.513319 10.865872 11.428272 10.744339 9.375979 34 H 8.937606 10.216829 10.589130 9.760969 8.416180 35 H 11.182655 12.207536 12.110822 10.967840 9.822025 36 H 6.247930 7.321913 7.313109 6.225512 4.925723 37 H 2.885923 4.218515 5.265569 5.306666 4.318333 38 H 1.084343 2.129282 3.384289 3.876746 3.408873 39 H 2.147385 1.084201 2.158376 3.411771 3.875564 40 H 3.876859 3.411555 2.159139 1.084340 2.147365 41 H 3.397471 3.875457 3.394671 2.145327 1.084137 42 H 8.274351 9.426762 9.545153 8.537640 7.251406 43 H 7.692112 8.945701 9.315340 8.519612 7.195633 31 32 33 34 35 31 C 0.000000 32 H 15.311170 0.000000 33 H 12.847004 4.163288 0.000000 34 H 11.974881 5.254706 3.866988 0.000000 35 H 13.317512 6.117629 7.321211 4.259945 0.000000 36 H 8.631198 6.772957 5.423908 4.496365 5.819952 37 H 6.596941 10.690412 7.228135 6.978085 10.094191 38 H 4.576528 12.478547 9.237275 8.857236 11.468775 39 H 2.672250 14.613455 11.578973 11.031955 13.179722 40 H 2.674322 13.300233 11.377336 10.274711 11.080815 41 H 4.593365 10.884236 8.954411 7.862969 8.952274 42 H 10.868969 4.586304 3.826788 4.547815 6.139319 43 H 10.690570 5.129883 2.755347 4.522706 7.238446 36 37 38 39 40 36 H 0.000000 37 H 5.532519 0.000000 38 H 6.600253 2.214713 0.000000 39 H 8.321313 4.659845 2.451066 0.000000 40 H 6.552193 6.331664 4.961036 4.306433 0.000000 41 H 4.121644 4.803671 4.303319 4.959655 2.477734 42 H 2.662282 7.048728 8.438634 10.353885 8.883607 43 H 3.317138 6.026113 7.641620 9.759887 9.060458 41 42 43 41 H 0.000000 42 H 6.524742 0.000000 43 H 6.697734 1.782156 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3161067 0.0584764 0.0553328 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2804.8868924929 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.020577 0.004454 0.002057 Rot= 1.000000 -0.000012 0.000161 0.000944 Ang= -0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1975. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1780 1284. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1975. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2596 1764. EnCoef did 8 forward-backward iterations Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10302865 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000368331 -0.000602863 -0.000965528 2 9 0.000450391 0.000472376 0.000409870 3 9 -0.000188455 -0.000107198 0.000553530 4 8 0.000292729 -0.000862720 0.000725061 5 1 -0.000262268 0.000078253 0.000069843 6 7 0.000125476 0.000462545 0.000782364 7 7 0.000583683 -0.000595505 -0.000260735 8 7 -0.000484317 -0.000128689 0.001310096 9 7 0.000097076 -0.000008469 0.000265856 10 7 0.000040391 -0.000654446 0.000050607 11 6 -0.000411392 0.000429751 -0.000987100 12 6 0.000122454 -0.000290492 -0.000416024 13 6 0.000272735 0.000050321 -0.000478201 14 6 0.000461485 0.001337046 -0.001124878 15 6 -0.000148193 -0.000952510 0.000276589 16 6 -0.000122642 0.000202293 0.000320172 17 6 -0.000430870 -0.000618764 -0.000155053 18 6 0.000091991 0.000776594 0.000052032 19 6 -0.000052407 -0.001239863 -0.000103420 20 6 -0.000005884 0.000813992 -0.000361743 21 6 -0.000402115 0.000016741 0.000612438 22 6 -0.000299881 0.000592932 0.000124319 23 6 -0.000260450 0.000244282 0.000372835 24 6 0.000231181 -0.000042392 -0.000631965 25 6 0.000092321 -0.000311561 -0.000042301 26 6 -0.000107746 0.000208664 0.000213077 27 6 0.000141895 -0.000115675 -0.000565972 28 6 -0.000073366 -0.000478799 0.000494070 29 6 0.000072495 -0.000206569 -0.000227395 30 6 -0.000120673 0.000364789 0.000325864 31 6 -0.000023107 0.001307003 -0.000310543 32 1 0.000049542 0.000037283 -0.000084699 33 1 -0.000044210 -0.000082360 0.000057944 34 1 0.000032100 -0.000076238 -0.000341066 35 1 0.000058760 0.000039891 0.000014075 36 1 0.000029586 0.000143807 -0.000074502 37 1 -0.000042985 0.000064712 0.000053359 38 1 0.000026600 -0.000108022 -0.000049278 39 1 -0.000009659 -0.000021587 0.000066689 40 1 -0.000021650 0.000083728 0.000063039 41 1 0.000032508 -0.000049115 -0.000039928 42 1 -0.000064003 -0.000036483 0.000000571 43 1 -0.000097456 -0.000136682 0.000006030 ------------------------------------------------------------------- Cartesian Forces: Max 0.001337046 RMS 0.000421871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001377475 RMS 0.000294643 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -2.51D-04 DEPred=-2.82D-04 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 9.41D-02 DXNew= 4.2426D-01 2.8242D-01 Trust test= 8.91D-01 RLast= 9.41D-02 DXMaxT set to 2.82D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00232 0.00817 0.01137 0.01146 0.01194 Eigenvalues --- 0.01401 0.01445 0.01560 0.01582 0.01692 Eigenvalues --- 0.01721 0.01796 0.01831 0.01933 0.02039 Eigenvalues --- 0.02062 0.02078 0.02078 0.02107 0.02139 Eigenvalues --- 0.02147 0.02167 0.02181 0.02181 0.02211 Eigenvalues --- 0.02212 0.02214 0.02215 0.02255 0.02295 Eigenvalues --- 0.02322 0.02370 0.02452 0.02504 0.02525 Eigenvalues --- 0.02608 0.03542 0.04526 0.05489 0.06762 Eigenvalues --- 0.07272 0.08211 0.09396 0.11730 0.12809 Eigenvalues --- 0.15978 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16089 Eigenvalues --- 0.16175 0.17019 0.19247 0.22000 0.22055 Eigenvalues --- 0.22896 0.23013 0.23474 0.23585 0.23746 Eigenvalues --- 0.23832 0.23950 0.24553 0.24943 0.24971 Eigenvalues --- 0.24977 0.24995 0.24999 0.24999 0.25723 Eigenvalues --- 0.27002 0.27635 0.28095 0.28905 0.34333 Eigenvalues --- 0.34556 0.34672 0.34952 0.34995 0.35300 Eigenvalues --- 0.35361 0.35379 0.35437 0.35511 0.35596 Eigenvalues --- 0.35620 0.35791 0.35797 0.35878 0.37072 Eigenvalues --- 0.39915 0.41023 0.41691 0.42460 0.42655 Eigenvalues --- 0.43708 0.44192 0.44642 0.45495 0.45766 Eigenvalues --- 0.46339 0.46713 0.46767 0.46856 0.48260 Eigenvalues --- 0.48631 0.49422 0.51657 0.52027 0.52499 Eigenvalues --- 0.53519 0.54083 0.54390 0.55863 0.57378 Eigenvalues --- 0.59558 0.63210 1.26749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.30937514D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.86175 0.13825 Iteration 1 RMS(Cart)= 0.01156146 RMS(Int)= 0.00018129 Iteration 2 RMS(Cart)= 0.00018802 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34075 0.00032 -0.00053 0.00224 0.00171 3.34246 R2 3.17452 0.00041 -0.00063 0.00207 0.00144 3.17596 R3 2.54761 -0.00076 0.00032 -0.00152 -0.00120 2.54642 R4 2.59512 0.00014 0.00006 0.00094 0.00101 2.59613 R5 1.82588 0.00024 -0.00032 0.00129 0.00096 1.82684 R6 2.65398 0.00071 -0.00031 0.00177 0.00146 2.65543 R7 2.56691 -0.00004 0.00008 -0.00035 -0.00026 2.56664 R8 2.49557 -0.00005 0.00011 -0.00023 -0.00013 2.49545 R9 2.55130 0.00049 -0.00014 0.00105 0.00091 2.55221 R10 2.49459 -0.00006 0.00001 -0.00006 -0.00005 2.49455 R11 2.54226 0.00016 -0.00016 0.00059 0.00042 2.54269 R12 2.72335 -0.00036 0.00020 -0.00113 -0.00093 2.72242 R13 2.53669 -0.00032 0.00000 -0.00011 -0.00011 2.53658 R14 2.52520 -0.00049 -0.00000 -0.00104 -0.00105 2.52415 R15 2.19611 -0.00020 0.00006 -0.00029 -0.00023 2.19588 R16 2.04414 0.00010 -0.00007 0.00041 0.00034 2.04448 R17 2.04127 0.00010 -0.00008 0.00042 0.00034 2.04161 R18 2.92648 0.00004 0.00022 -0.00048 -0.00026 2.92622 R19 2.05562 -0.00005 -0.00020 0.00060 0.00040 2.05602 R20 2.06469 0.00003 -0.00017 0.00053 0.00036 2.06505 R21 2.95532 -0.00061 0.00119 -0.00513 -0.00395 2.95137 R22 2.79055 -0.00003 -0.00042 0.00169 0.00127 2.79182 R23 2.64221 0.00004 -0.00011 0.00041 0.00030 2.64251 R24 2.63661 0.00005 0.00063 -0.00145 -0.00083 2.63578 R25 2.61965 0.00009 -0.00012 0.00050 0.00038 2.62003 R26 2.04739 0.00008 -0.00004 0.00033 0.00029 2.04768 R27 2.63682 0.00021 0.00007 -0.00020 -0.00013 2.63668 R28 2.62030 -0.00067 0.00028 -0.00106 -0.00079 2.61951 R29 2.06060 -0.00003 0.00001 0.00001 0.00002 2.06062 R30 2.59007 -0.00059 0.00011 -0.00072 -0.00061 2.58946 R31 2.61048 -0.00083 -0.00020 -0.00090 -0.00110 2.60938 R32 2.05108 0.00013 -0.00009 0.00024 0.00015 2.05123 R33 2.65790 -0.00010 0.00023 -0.00024 -0.00002 2.65788 R34 2.04444 -0.00002 -0.00003 0.00006 0.00004 2.04447 R35 2.77860 -0.00003 0.00004 -0.00022 -0.00018 2.77842 R36 2.64747 -0.00012 0.00009 -0.00045 -0.00037 2.64710 R37 2.64810 0.00024 0.00008 0.00014 0.00021 2.64832 R38 2.61901 -0.00023 -0.00002 -0.00026 -0.00027 2.61874 R39 2.04911 0.00012 -0.00012 0.00055 0.00043 2.04954 R40 2.64669 0.00018 0.00007 0.00002 0.00009 2.64679 R41 2.04884 0.00007 -0.00008 0.00034 0.00026 2.04910 R42 2.64866 -0.00004 0.00007 -0.00027 -0.00020 2.64846 R43 2.70187 -0.00002 -0.00010 0.00030 0.00020 2.70207 R44 2.61694 -0.00022 -0.00007 -0.00011 -0.00018 2.61677 R45 2.04911 0.00009 -0.00007 0.00036 0.00030 2.04940 R46 2.04872 0.00000 -0.00006 0.00018 0.00012 2.04885 A1 1.55602 -0.00058 -0.00010 -0.00100 -0.00110 1.55492 A2 1.91000 -0.00024 0.00078 -0.00321 -0.00243 1.90757 A3 1.78560 0.00065 -0.00040 0.00303 0.00264 1.78823 A4 1.78389 0.00063 -0.00045 0.00337 0.00292 1.78681 A5 1.91751 -0.00046 0.00033 -0.00210 -0.00177 1.91574 A6 2.11368 0.00016 0.00009 0.00020 0.00029 2.11398 A7 2.25127 0.00030 -0.00040 0.00188 0.00148 2.25274 A8 1.95755 -0.00039 -0.00037 -0.00018 -0.00054 1.95701 A9 2.01237 -0.00071 0.00047 -0.00374 -0.00328 2.00909 A10 2.15050 0.00035 -0.00021 0.00176 0.00155 2.15205 A11 2.12030 0.00036 -0.00027 0.00198 0.00170 2.12201 A12 1.92538 -0.00011 0.00004 -0.00055 -0.00050 1.92488 A13 2.21682 0.00007 0.00009 0.00001 0.00010 2.21692 A14 2.14099 0.00004 -0.00013 0.00053 0.00040 2.14139 A15 1.95396 -0.00004 -0.00018 0.00025 0.00007 1.95404 A16 1.87791 0.00009 0.00045 -0.00029 0.00016 1.87807 A17 1.90891 -0.00002 -0.00058 0.00106 0.00048 1.90939 A18 1.92278 0.00002 0.00060 -0.00153 -0.00093 1.92186 A19 1.88658 -0.00011 -0.00006 -0.00082 -0.00087 1.88571 A20 1.91364 0.00006 -0.00025 0.00139 0.00114 1.91477 A21 1.83753 -0.00027 -0.00066 0.00157 0.00092 1.83845 A22 1.95642 0.00043 0.00017 0.00062 0.00078 1.95721 A23 1.96221 -0.00034 -0.00122 -0.00120 -0.00241 1.95980 A24 1.93079 0.00029 0.00091 -0.00050 0.00041 1.93120 A25 1.93248 0.00041 0.00010 0.00095 0.00106 1.93354 A26 1.84637 -0.00048 0.00070 -0.00142 -0.00071 1.84566 A27 2.08939 0.00106 -0.00114 0.00447 0.00334 2.09273 A28 2.13245 -0.00104 0.00159 -0.00531 -0.00372 2.12872 A29 2.06008 -0.00001 -0.00041 0.00071 0.00030 2.06038 A30 2.07189 -0.00018 0.00014 -0.00087 -0.00073 2.07115 A31 2.13772 0.00032 -0.00021 0.00145 0.00124 2.13896 A32 2.07242 -0.00015 0.00012 -0.00089 -0.00077 2.07165 A33 2.06332 0.00009 -0.00022 0.00070 0.00048 2.06381 A34 2.09041 -0.00017 0.00021 -0.00121 -0.00100 2.08942 A35 2.12825 0.00009 0.00002 0.00062 0.00064 2.12890 A36 2.08345 -0.00027 0.00041 -0.00116 -0.00075 2.08270 A37 2.05781 0.00019 -0.00025 0.00093 0.00068 2.05849 A38 2.14074 0.00007 -0.00014 0.00024 0.00009 2.14083 A39 2.06378 0.00049 -0.00080 0.00168 0.00089 2.06467 A40 2.04403 -0.00027 0.00062 -0.00237 -0.00175 2.04228 A41 2.08359 0.00038 -0.00133 0.00345 0.00212 2.08571 A42 2.15488 -0.00010 0.00067 -0.00087 -0.00020 2.15468 A43 2.23138 -0.00128 -0.00092 -0.00183 -0.00275 2.22862 A44 2.04094 0.00054 0.00061 0.00028 0.00089 2.04183 A45 2.01086 0.00074 0.00031 0.00154 0.00185 2.01271 A46 1.96708 0.00058 0.00040 0.00034 0.00074 1.96782 A47 2.19208 -0.00102 -0.00059 -0.00092 -0.00151 2.19057 A48 2.12259 0.00044 0.00015 0.00073 0.00088 2.12347 A49 1.95000 0.00009 0.00018 -0.00014 0.00005 1.95006 A50 2.09856 0.00005 -0.00031 0.00117 0.00086 2.09942 A51 2.23459 -0.00014 0.00013 -0.00105 -0.00092 2.23367 A52 1.99406 0.00031 -0.00012 0.00097 0.00086 1.99492 A53 2.10172 -0.00021 0.00020 -0.00089 -0.00069 2.10103 A54 2.18736 -0.00010 -0.00009 -0.00008 -0.00016 2.18719 A55 2.12121 0.00004 -0.00026 0.00087 0.00061 2.12182 A56 2.07988 -0.00000 0.00009 -0.00033 -0.00024 2.07964 A57 2.08209 -0.00004 0.00017 -0.00054 -0.00037 2.08172 A58 2.10410 -0.00002 -0.00011 0.00020 0.00009 2.10418 A59 2.10968 -0.00003 0.00017 -0.00054 -0.00036 2.10932 A60 2.06939 0.00005 -0.00006 0.00033 0.00028 2.06967 A61 2.08849 0.00012 -0.00014 0.00073 0.00059 2.08908 A62 2.09916 -0.00003 -0.00014 0.00032 0.00018 2.09934 A63 2.09554 -0.00009 0.00028 -0.00105 -0.00077 2.09477 A64 2.09876 -0.00012 0.00031 -0.00118 -0.00086 2.09789 A65 2.09158 0.00032 -0.00007 0.00108 0.00100 2.09259 A66 2.09285 -0.00020 -0.00024 0.00010 -0.00014 2.09271 A67 2.08755 0.00004 -0.00023 0.00074 0.00051 2.08806 A68 2.09507 -0.00007 0.00030 -0.00109 -0.00080 2.09427 A69 2.10057 0.00003 -0.00006 0.00035 0.00029 2.10086 A70 2.10537 0.00003 0.00000 0.00005 0.00006 2.10543 A71 2.08034 -0.00008 0.00025 -0.00100 -0.00075 2.07959 A72 2.09747 0.00006 -0.00025 0.00094 0.00069 2.09816 A73 3.15754 -0.00138 -0.00323 -0.04556 -0.04879 3.10875 A74 3.14200 -0.00004 -0.00017 -0.00115 -0.00132 3.14068 D1 -0.00904 0.00011 0.00188 -0.00126 0.00062 -0.00842 D2 3.07555 0.00013 0.00105 0.00189 0.00294 3.07849 D3 0.00392 -0.00011 -0.00202 0.00176 -0.00026 0.00366 D4 3.13698 -0.00004 -0.00036 -0.00046 -0.00081 3.13617 D5 -2.88268 -0.00014 -0.00253 0.00657 0.00404 -2.87864 D6 -0.78244 0.00028 -0.00175 0.00729 0.00555 -0.77689 D7 1.29499 -0.00027 -0.00157 0.00508 0.00351 1.29850 D8 -0.00091 0.00023 0.00107 0.00300 0.00407 0.00316 D9 3.13715 -0.00005 -0.00012 -0.00114 -0.00126 3.13590 D10 -0.00385 -0.00010 -0.00031 -0.00137 -0.00169 -0.00554 D11 3.14003 -0.00010 0.00002 -0.00276 -0.00274 3.13729 D12 -0.00722 0.00018 0.00106 0.00219 0.00325 -0.00397 D13 -3.11132 0.00014 0.00049 0.00254 0.00304 -3.10828 D14 0.00507 -0.00025 -0.00134 -0.00327 -0.00460 0.00047 D15 -3.13306 0.00001 -0.00017 0.00080 0.00062 -3.13244 D16 0.00732 -0.00006 -0.00048 -0.00053 -0.00101 0.00631 D17 -3.13644 -0.00005 -0.00080 0.00079 -0.00001 -3.13645 D18 3.10760 -0.00002 0.00016 -0.00097 -0.00081 3.10679 D19 -0.03615 -0.00001 -0.00016 0.00035 0.00019 -0.03597 D20 1.78049 0.00011 0.00134 -0.00185 -0.00050 1.77999 D21 -0.33459 0.00005 0.00040 0.00009 0.00049 -0.33409 D22 -2.41214 -0.00007 0.00077 -0.00200 -0.00123 -2.41337 D23 -1.31572 0.00008 0.00064 -0.00132 -0.00068 -1.31640 D24 2.85239 0.00002 -0.00030 0.00062 0.00032 2.85270 D25 0.77483 -0.00009 0.00007 -0.00147 -0.00141 0.77343 D26 0.01179 -0.00008 -0.00118 0.00037 -0.00081 0.01097 D27 -3.07538 -0.00005 -0.00036 -0.00258 -0.00295 -3.07833 D28 -0.00890 0.00000 -0.00038 0.00100 0.00063 -0.00828 D29 -3.14089 0.00003 0.00034 0.00011 0.00045 -3.14044 D30 1.15015 0.00018 -0.00112 -0.00373 -0.00486 1.14530 D31 -0.96690 -0.00033 -0.00142 -0.00516 -0.00658 -0.97347 D32 -3.00810 -0.00017 -0.00292 -0.00368 -0.00661 -3.01470 D33 -3.04408 0.00028 -0.00027 -0.00496 -0.00523 -3.04931 D34 1.12206 -0.00023 -0.00057 -0.00639 -0.00695 1.11511 D35 -0.91914 -0.00006 -0.00207 -0.00491 -0.00698 -0.92612 D36 -0.95344 0.00030 -0.00025 -0.00467 -0.00492 -0.95836 D37 -3.07048 -0.00021 -0.00055 -0.00609 -0.00664 -3.07713 D38 1.17150 -0.00005 -0.00205 -0.00462 -0.00667 1.16483 D39 -0.02703 -0.00044 -0.00252 0.00047 -0.00205 -0.02908 D40 -3.11343 -0.00053 -0.00346 0.00332 -0.00014 -3.11357 D41 2.01812 -0.00032 -0.00264 0.00250 -0.00014 2.01797 D42 -1.06828 -0.00041 -0.00358 0.00535 0.00177 -1.06651 D43 -2.17144 0.00004 -0.00158 0.00252 0.00093 -2.17051 D44 1.02535 -0.00005 -0.00253 0.00537 0.00284 1.02819 D45 0.10855 -0.00024 -0.00188 -0.00208 -0.00396 0.10459 D46 -3.02865 -0.00020 -0.00248 0.00101 -0.00147 -3.03012 D47 -1.94138 0.00005 -0.00035 -0.00392 -0.00427 -1.94565 D48 1.20460 0.00009 -0.00096 -0.00083 -0.00179 1.20282 D49 2.24928 -0.00023 -0.00193 -0.00299 -0.00491 2.24437 D50 -0.88792 -0.00019 -0.00253 0.00011 -0.00243 -0.89035 D51 -3.11022 0.00003 -0.00065 0.00214 0.00149 -3.10874 D52 -0.02103 -0.00014 0.00066 -0.00478 -0.00412 -0.02515 D53 -0.02155 0.00007 0.00031 -0.00080 -0.00048 -0.02204 D54 3.06764 -0.00009 0.00163 -0.00772 -0.00609 3.06155 D55 0.05690 -0.00034 0.00151 -0.00875 -0.00724 0.04966 D56 -3.12474 0.00003 0.00037 -0.00246 -0.00209 -3.12683 D57 -3.03038 -0.00046 0.00060 -0.00606 -0.00546 -3.03584 D58 0.07116 -0.00009 -0.00054 0.00023 -0.00031 0.07086 D59 3.13875 -0.00009 -0.00034 -0.00080 -0.00114 3.13761 D60 -0.05549 0.00001 -0.00003 0.00173 0.00171 -0.05378 D61 0.04757 0.00006 -0.00160 0.00579 0.00418 0.05175 D62 3.13652 0.00015 -0.00129 0.00832 0.00703 -3.13963 D63 -3.10857 0.00002 0.00032 0.00043 0.00075 -3.10782 D64 0.08393 0.00005 -0.00004 0.00037 0.00032 0.08426 D65 0.08646 -0.00008 0.00001 -0.00220 -0.00219 0.08427 D66 -3.00422 -0.00005 -0.00035 -0.00226 -0.00261 -3.00683 D67 -0.03747 0.00007 -0.00023 0.00159 0.00136 -0.03610 D68 3.05068 0.00005 0.00015 0.00168 0.00182 3.05251 D69 3.05961 0.00038 -0.00061 0.00567 0.00505 3.06467 D70 -0.04107 0.00001 0.00050 -0.00063 -0.00013 -0.04121 D71 0.08568 -0.00012 -0.00004 -0.00369 -0.00373 0.08195 D72 -3.11767 -0.00010 -0.00093 -0.00029 -0.00123 -3.11890 D73 -3.06024 -0.00016 0.00055 -0.00674 -0.00619 -3.06643 D74 0.01960 -0.00014 -0.00034 -0.00334 -0.00368 0.01591 D75 0.00189 0.00008 0.00184 -0.00199 -0.00015 0.00174 D76 3.13332 0.00006 0.00109 -0.00105 0.00004 3.13336 D77 -3.13035 0.00002 0.00002 0.00042 0.00045 -3.12990 D78 0.00109 -0.00001 -0.00073 0.00137 0.00063 0.00172 D79 -3.05934 -0.00005 -0.00040 -0.00180 -0.00220 -3.06154 D80 0.08160 -0.00004 -0.00033 -0.00164 -0.00197 0.07963 D81 0.09299 -0.00002 0.00041 -0.00281 -0.00240 0.09059 D82 -3.04926 -0.00001 0.00047 -0.00264 -0.00217 -3.05143 D83 -3.13927 0.00001 -0.00005 0.00033 0.00028 -3.13899 D84 0.00878 0.00001 -0.00013 0.00053 0.00041 0.00918 D85 0.00298 -0.00000 -0.00011 0.00017 0.00005 0.00303 D86 -3.13216 -0.00000 -0.00019 0.00037 0.00018 -3.13198 D87 3.13953 -0.00001 0.00007 -0.00038 -0.00031 3.13922 D88 -0.00042 -0.00001 0.00006 -0.00057 -0.00051 -0.00092 D89 -0.00270 0.00000 0.00013 -0.00021 -0.00009 -0.00279 D90 3.14054 -0.00000 0.00012 -0.00040 -0.00028 3.14025 D91 -0.00110 0.00000 0.00001 0.00000 0.00001 -0.00108 D92 -3.14066 0.00000 -0.00001 0.00010 0.00009 -3.14057 D93 3.13419 -0.00000 0.00009 -0.00020 -0.00011 3.13408 D94 -0.00537 0.00000 0.00006 -0.00010 -0.00004 -0.00541 D95 -0.00109 0.00000 0.00008 -0.00013 -0.00005 -0.00114 D96 3.14133 0.00000 0.00005 -0.00009 -0.00004 3.14129 D97 3.13848 0.00000 0.00010 -0.00023 -0.00012 3.13836 D98 -0.00228 -0.00000 0.00007 -0.00019 -0.00012 -0.00240 D99 0.00136 -0.00000 -0.00007 0.00008 0.00002 0.00138 D100 -3.14117 -0.00000 -0.00005 0.00013 0.00008 -3.14109 D101 -3.14106 -0.00000 -0.00003 0.00005 0.00001 -3.14105 D102 -0.00041 0.00000 -0.00002 0.00009 0.00007 -0.00034 D103 0.00055 -0.00000 -0.00004 0.00009 0.00005 0.00060 D104 3.14048 0.00001 -0.00003 0.00028 0.00025 3.14073 D105 -3.14010 -0.00000 -0.00005 0.00004 -0.00001 -3.14011 D106 -0.00017 0.00000 -0.00004 0.00023 0.00019 0.00002 Item Value Threshold Converged? Maximum Force 0.001377 0.000002 NO RMS Force 0.000295 0.000001 NO Maximum Displacement 0.102157 0.000006 NO RMS Displacement 0.011579 0.000004 NO Predicted change in Energy=-6.569496D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191469 5.355421 7.723121 2 9 0 -0.362646 7.438396 1.474778 3 9 0 2.980853 10.140564 4.802693 4 8 0 2.719733 5.923285 5.041363 5 1 0 1.773669 5.732768 4.984632 6 7 0 5.163012 6.082985 1.635076 7 7 0 4.906609 8.143866 2.527338 8 7 0 4.744566 7.193416 3.473080 9 7 0 1.877947 7.726928 8.744888 10 7 0 -0.101788 9.115668 15.955378 11 6 0 5.155242 7.428013 1.446464 12 6 0 4.895897 5.974484 2.923751 13 6 0 4.409786 7.542668 4.830062 14 6 0 2.908888 7.312625 5.133703 15 6 0 2.015530 8.096882 4.120755 16 6 0 1.184334 7.399263 3.238804 17 6 0 0.431850 8.119451 2.323725 18 6 0 0.433126 9.514541 2.301110 19 6 0 1.283045 10.206612 3.149750 20 6 0 2.064442 9.486817 4.015188 21 6 0 2.557561 7.838426 6.468889 22 6 0 2.200060 7.119297 7.592153 23 6 0 1.764579 5.504441 9.341800 24 6 0 1.639302 6.851803 9.725381 25 6 0 1.268606 7.322341 11.068099 26 6 0 1.105339 6.432815 12.137814 27 6 0 0.752552 6.898949 13.394253 28 6 0 0.558982 8.271377 13.596011 29 6 0 0.722400 9.170152 12.533132 30 6 0 1.074782 8.693787 11.281578 31 6 0 0.194537 8.756998 14.890573 32 1 0 5.345337 7.894719 0.489104 33 1 0 4.804287 5.061750 3.494481 34 1 0 1.145074 6.316842 3.207539 35 1 0 -0.277112 10.015547 1.642630 36 1 0 2.572772 8.916624 6.593339 37 1 0 1.612777 4.622323 9.949505 38 1 0 1.257613 5.367419 12.003515 39 1 0 0.628283 6.206460 14.219365 40 1 0 0.572127 10.232186 12.693242 41 1 0 1.202895 9.380633 10.452527 42 1 0 4.663914 8.590964 4.972322 43 1 0 4.992772 6.925492 5.518089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064281 0.000000 3 F 5.661238 5.436517 0.000000 4 O 2.791658 4.951480 4.232091 0.000000 5 H 2.795759 4.448829 4.573736 0.966722 0.000000 6 N 6.813494 5.691725 5.591025 4.194986 4.778056 7 N 6.491808 5.419467 3.587838 4.004215 4.654783 8 N 5.287662 5.489703 3.682966 2.858792 3.639301 9 N 2.601221 7.613016 4.752152 4.204501 4.257591 10 N 9.336410 14.579748 11.616173 11.716143 11.632654 11 C 7.244032 5.517971 4.832201 4.595564 5.179529 12 C 5.543565 5.647551 4.955203 3.036872 3.748861 13 C 4.251443 5.834802 2.965074 2.350177 3.201366 14 C 3.324217 4.909836 2.848155 1.405195 1.951126 15 C 4.530297 3.618083 2.360831 2.463320 2.528599 16 C 5.029981 2.346586 3.631523 2.790194 2.484439 17 C 6.315821 1.347506 4.089938 4.176496 3.818005 18 C 7.056079 2.372015 3.625015 5.063071 4.827023 19 C 6.728670 3.629994 2.370471 4.897874 4.860328 20 C 5.552777 4.066998 1.373811 3.765794 3.888092 21 C 2.805786 5.799033 2.873191 2.394138 2.692825 22 C 1.768752 6.640147 4.185544 2.864792 2.983863 23 C 1.680644 8.375876 6.601246 4.425099 4.363156 24 C 2.559901 8.510249 6.070302 4.895865 4.872884 25 C 3.988650 9.731714 7.080218 6.354893 6.307963 26 C 4.672255 10.810481 8.430240 7.295581 7.218362 27 C 6.051008 11.983678 9.449249 8.636694 8.551280 28 C 6.757119 12.184726 9.310305 9.130410 9.059573 29 C 6.312412 11.245599 8.111843 8.405837 8.360660 30 C 5.005427 9.990772 6.906680 7.022950 6.993398 31 C 8.181126 13.491950 10.556663 10.555258 10.476989 32 H 8.290110 5.810409 5.407555 5.612790 6.135195 33 H 4.979403 6.035300 5.552538 2.735041 3.443175 34 H 4.733894 2.556084 4.531606 2.448949 1.973406 35 H 8.048791 2.584028 4.540481 6.105660 5.806624 36 H 3.755524 6.082886 2.207028 3.374953 3.655605 37 H 2.414354 9.146232 7.668917 5.196894 5.090083 38 H 4.381096 10.852119 8.809331 7.135709 7.047305 39 H 6.735652 12.842278 10.473083 9.417540 9.317542 40 H 7.148930 11.598836 8.250523 9.040469 9.006172 41 H 4.962788 9.317896 5.971537 6.598087 6.597771 42 H 4.914124 6.231174 2.294064 3.301685 4.064844 43 H 3.895457 6.729928 3.859572 2.529505 3.474160 6 7 8 9 10 6 N 0.000000 7 N 2.260333 0.000000 8 N 2.187787 1.350572 0.000000 9 N 8.002726 6.928533 6.024458 0.000000 10 N 15.555910 14.364564 13.527378 7.605203 0.000000 11 C 1.358210 1.320057 2.081072 8.006060 15.523953 12 C 1.320533 2.205329 1.345532 6.787099 14.306194 13 C 3.592486 2.431216 1.440644 4.665836 12.107902 14 C 4.339756 3.387476 2.478224 3.778246 11.376458 15 C 4.487875 3.301443 2.946756 4.640948 12.065623 16 C 4.487138 3.862117 3.573865 5.559265 12.896179 17 C 5.196665 4.479456 4.558298 6.593680 13.678420 18 C 5.881411 4.684227 5.034844 6.841444 13.670562 19 C 5.861116 4.215748 4.600655 6.148847 12.926408 20 C 5.181905 3.477805 3.568842 5.049956 12.140776 21 C 5.765041 4.598603 3.764824 2.377915 9.934634 22 C 6.733483 5.833310 4.842186 1.342301 8.900985 23 C 8.442609 7.954609 6.795206 2.304041 7.762970 24 C 8.857801 8.009778 6.989322 1.335725 6.853419 25 C 10.280288 9.319580 8.353635 2.435630 5.383261 26 C 11.264750 10.475619 9.428684 3.712626 4.819611 27 C 12.585555 11.700250 10.698250 4.854756 3.493294 28 C 13.001928 11.892588 11.007036 5.056628 2.591535 29 C 12.166235 10.893888 10.107910 4.215327 3.520514 30 C 10.797449 9.571940 8.757344 2.831022 4.838048 31 C 14.406397 13.244967 12.389782 6.454793 1.162008 32 H 2.151482 2.099751 3.123599 8.955943 16.442856 33 H 2.151510 3.231916 2.132609 6.575212 13.992061 34 H 4.321013 4.236725 3.714194 5.760875 13.110892 35 H 6.712678 5.581833 6.044190 7.766861 14.342081 36 H 6.270823 4.751454 4.173985 2.554862 9.738617 37 H 9.157917 8.850942 7.639548 3.340657 7.694179 38 H 11.102644 10.527192 9.394755 4.070718 5.613784 39 H 13.376971 12.600044 11.549913 5.817506 3.465579 40 H 12.671824 11.246974 10.566681 4.854995 3.513162 41 H 10.212955 8.834914 8.126502 2.471126 5.661605 42 H 4.204316 2.497348 2.051188 4.768692 11.983937 43 H 3.977008 3.230550 2.077366 4.555948 11.818985 11 12 13 14 15 11 C 0.000000 12 C 2.088631 0.000000 13 C 3.466639 2.515855 0.000000 14 C 4.319161 3.259250 1.548487 0.000000 15 C 4.178159 3.772784 2.557876 1.561797 0.000000 16 C 4.356767 3.988101 3.599474 2.563637 1.398355 17 C 4.853670 4.988851 4.736917 3.831797 2.395386 18 C 5.232820 5.730271 5.108592 4.359061 2.797297 19 C 5.061196 5.569082 4.438081 3.867117 2.435231 20 C 4.515535 4.641643 3.153470 2.586750 1.394796 21 C 5.669315 4.637898 2.490776 1.477369 2.423702 22 C 6.826265 5.511089 3.562482 2.565889 3.611139 23 C 8.805285 7.156636 5.613134 4.720916 5.834640 24 C 9.013008 7.591921 5.667188 4.786200 5.753572 25 C 10.377522 9.016893 6.987751 6.156921 7.030177 26 C 11.475935 9.973833 8.096566 7.285906 8.238373 27 C 12.744145 11.298378 9.334619 8.547374 9.435460 28 C 13.017233 11.746561 9.602165 8.834700 9.588142 29 C 12.066455 10.953108 8.693838 7.936163 8.578588 30 C 10.722957 9.583778 7.353189 6.562615 7.246977 31 C 14.391624 13.154847 10.975282 10.229879 10.942611 32 H 1.081892 3.133179 4.454561 5.277065 4.931265 33 H 3.149086 1.080375 2.845059 3.368386 4.169102 34 H 4.518576 3.777091 3.846242 2.795127 2.181789 35 H 6.020323 6.688160 6.184002 5.444628 3.883117 36 H 5.947725 5.245853 2.893359 2.194612 2.663863 37 H 9.629260 7.872003 6.523831 5.666532 6.797727 38 H 11.440668 9.800395 8.131810 7.328359 8.376294 39 H 13.606342 12.077137 10.210006 9.432604 10.367259 40 H 12.464282 11.500694 9.153728 8.433914 8.951562 41 H 10.027110 9.051109 6.728624 5.956253 6.511507 42 H 3.745068 3.331130 1.088000 2.177226 2.825459 43 H 4.105734 2.764849 1.092776 2.154111 3.491226 16 17 18 19 20 16 C 0.000000 17 C 1.386461 0.000000 18 C 2.432691 1.395273 0.000000 19 C 2.810495 2.400644 1.386187 0.000000 20 C 2.394837 2.719576 2.366437 1.370281 0.000000 21 C 3.537241 4.666906 4.969202 4.271930 2.996833 22 C 4.479032 5.646522 6.070781 5.487019 4.291645 23 C 6.416665 7.607090 8.211272 7.789979 6.657479 24 C 6.525519 7.605878 7.979025 7.390574 6.303201 25 C 7.830126 8.820409 9.075454 8.427305 7.420368 26 C 8.951684 9.980715 10.330036 9.749790 8.730627 27 C 10.176930 11.142220 11.401806 10.778307 9.817585 28 C 10.412656 11.274027 11.363807 10.648652 9.774246 29 C 9.472802 10.267443 10.241902 9.457084 8.628831 30 C 8.147025 8.999242 9.040695 8.273973 7.376228 31 C 11.772293 12.585247 12.614491 11.879948 11.059077 32 H 5.012013 5.249638 5.480603 5.378299 5.072703 33 H 4.316642 5.462455 6.352837 6.244005 5.230593 34 H 1.083584 2.130544 3.399083 3.892646 3.397982 35 H 3.395370 2.135813 1.090432 2.177615 3.375125 36 H 3.934851 4.842380 4.833097 3.896893 2.688937 37 H 7.275196 8.472132 9.155508 8.805094 7.686574 38 H 8.997440 10.097222 10.583717 10.089975 9.024067 39 H 11.059146 12.050078 12.370379 11.788397 10.814274 40 H 9.888713 10.583487 10.417809 9.569968 8.836923 41 H 7.480907 8.262113 8.188778 7.349777 6.495604 42 H 4.066044 5.014754 5.088019 4.166817 2.911342 43 H 4.463608 5.694867 6.151626 5.489704 4.170637 21 22 23 24 25 21 C 0.000000 22 C 1.380824 0.000000 23 C 3.785489 2.420469 0.000000 24 C 3.524395 2.221861 1.406490 0.000000 25 C 4.804215 3.604308 2.555555 1.470277 0.000000 26 C 6.018421 4.725749 3.018969 2.506092 1.400786 27 C 7.218126 5.983995 4.403547 3.774807 2.420034 28 C 7.414691 6.329830 5.216102 4.261932 2.791877 29 C 6.474284 5.550024 4.970732 3.754853 2.420552 30 C 5.108057 4.166189 3.796115 2.476558 1.401430 31 C 8.795022 7.744103 6.620653 5.691777 4.221750 32 H 6.597931 7.806878 9.844058 10.006557 11.351761 33 H 4.648098 5.273178 6.605069 7.214259 8.658579 34 H 3.866102 4.580586 6.218757 6.558408 7.925572 35 H 6.005665 7.065513 9.154005 8.888914 9.923813 36 H 1.085463 2.089719 4.455357 3.865817 4.926059 37 H 4.832248 3.483804 1.081888 2.240874 2.942754 38 H 6.199018 4.839153 2.713027 2.745720 2.167221 39 H 8.152012 6.871950 5.057138 4.651292 3.403775 40 H 6.958060 6.193654 5.916560 4.623208 3.404904 41 H 4.481394 3.780174 4.071126 2.667241 2.149375 42 H 2.691236 3.885858 6.084826 5.896145 7.091969 43 H 2.769065 3.484041 5.202055 5.380752 6.695484 26 27 28 29 30 26 C 0.000000 27 C 1.385777 0.000000 28 C 2.409389 1.400620 0.000000 29 C 2.792120 2.429157 1.401505 0.000000 30 C 2.417865 2.790820 2.408544 1.384733 0.000000 31 C 3.716055 2.450041 1.429873 2.450890 3.715329 32 H 12.482275 13.734195 13.958585 12.963676 11.634159 33 H 9.501012 10.853448 11.417759 10.734895 9.366951 34 H 8.931116 10.210880 10.586977 9.761492 8.416942 35 H 11.175689 12.201395 12.108861 10.968900 9.822626 36 H 6.250109 7.323704 7.314992 6.226499 4.926785 37 H 2.885146 4.217736 5.265271 5.305718 4.317485 38 H 1.084570 2.129512 3.384834 3.876561 3.408717 39 H 2.147481 1.084340 2.158067 3.411115 3.875145 40 H 3.876601 3.410930 2.158689 1.084496 2.147586 41 H 3.396960 3.874960 3.395080 2.145716 1.084202 42 H 8.286455 9.438781 9.556183 8.546159 7.259418 43 H 7.692569 8.945062 9.312504 8.513836 7.189945 31 32 33 34 35 31 C 0.000000 32 H 15.319157 0.000000 33 H 12.836493 4.165423 0.000000 34 H 11.972935 5.246122 3.879102 0.000000 35 H 13.315945 6.118862 7.334172 4.260514 0.000000 36 H 8.632819 6.781821 5.426107 4.501204 5.817130 37 H 6.597051 10.683622 7.214303 6.967370 10.082794 38 H 4.577606 12.477115 9.223664 8.847783 11.458988 39 H 2.672807 14.615775 11.566006 11.024499 13.172060 40 H 2.673391 13.311208 11.369335 10.277974 11.085313 41 H 4.593687 10.892087 8.946350 7.866385 8.955882 42 H 10.880009 4.587847 3.828717 4.546243 6.126176 43 H 10.687419 5.133653 2.757544 4.529225 7.234591 36 37 38 39 40 36 H 0.000000 37 H 5.534118 0.000000 38 H 6.602765 2.213654 0.000000 39 H 8.323598 4.659444 2.451538 0.000000 40 H 6.553022 6.331003 4.961005 4.305656 0.000000 41 H 4.121310 4.802348 4.302841 4.959296 2.478672 42 H 2.665826 7.059172 8.451734 10.367255 8.890947 43 H 3.313181 6.030456 7.644590 9.761043 9.053129 41 42 43 41 H 0.000000 42 H 6.529539 0.000000 43 H 6.688763 1.783201 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3166893 0.0584906 0.0553447 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5344779129 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000508 0.001890 -0.003188 Rot= 1.000000 -0.000139 -0.000026 -0.000048 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1965 27. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1778. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3352 2678. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10302010 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000256238 -0.000228373 -0.000094471 2 9 0.000157935 0.000090602 0.000194452 3 9 -0.000284080 0.000280698 -0.000019501 4 8 -0.000186886 -0.000454979 0.000351493 5 1 0.000201239 0.000006563 -0.000092095 6 7 -0.000143928 -0.000454424 0.000132632 7 7 -0.000128003 0.000456936 0.000067665 8 7 0.000043157 -0.000044374 -0.000180838 9 7 0.000072307 0.000022580 -0.000213718 10 7 -0.000034425 0.001301337 -0.000314010 11 6 0.000042608 -0.000144033 0.000698469 12 6 0.000104412 -0.000032735 -0.000564076 13 6 0.000306723 0.000001267 -0.000059559 14 6 0.000395806 0.000747862 -0.000498822 15 6 -0.000292015 -0.000829057 -0.000175709 16 6 0.000060122 0.000237817 0.000100352 17 6 -0.000125621 -0.000474933 -0.000136926 18 6 0.000131299 0.000600406 0.000068852 19 6 0.000194217 -0.000489032 0.000077809 20 6 -0.000354618 0.000762854 -0.000018750 21 6 -0.000196300 0.000018345 0.000216235 22 6 -0.000257019 0.000286061 0.000128135 23 6 -0.000213419 0.000171542 0.000041450 24 6 0.000202678 -0.000251698 -0.000118537 25 6 0.000033471 -0.000010286 0.000024484 26 6 -0.000064370 0.000034861 0.000167676 27 6 -0.000014701 -0.000275396 0.000212501 28 6 -0.000023700 0.001633359 -0.000499058 29 6 0.000099378 -0.000183691 -0.000321360 30 6 -0.000053511 0.000324842 0.000078124 31 6 0.000064535 -0.002783062 0.000747272 32 1 -0.000032472 -0.000023891 0.000095262 33 1 0.000025769 0.000023495 -0.000037010 34 1 -0.000037658 -0.000029624 -0.000065903 35 1 0.000014885 -0.000010929 0.000052634 36 1 0.000092315 -0.000024866 0.000002258 37 1 -0.000013458 0.000031492 -0.000015777 38 1 -0.000028596 0.000040706 0.000059037 39 1 0.000007985 -0.000005526 -0.000020465 40 1 0.000015805 0.000006261 -0.000038389 41 1 -0.000000805 -0.000033677 0.000027257 42 1 -0.000010767 -0.000268240 0.000068836 43 1 -0.000026531 -0.000027061 -0.000127911 ------------------------------------------------------------------- Cartesian Forces: Max 0.002783062 RMS 0.000391429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002927742 RMS 0.000259632 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= 8.56D-06 DEPred=-6.57D-05 R=-1.30D-01 Trust test=-1.30D-01 RLast= 5.89D-02 DXMaxT set to 1.41D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00852 0.01097 0.01153 0.01199 Eigenvalues --- 0.01314 0.01428 0.01563 0.01649 0.01693 Eigenvalues --- 0.01726 0.01796 0.01832 0.01946 0.02040 Eigenvalues --- 0.02077 0.02078 0.02083 0.02119 0.02139 Eigenvalues --- 0.02147 0.02181 0.02181 0.02203 0.02211 Eigenvalues --- 0.02212 0.02215 0.02253 0.02291 0.02301 Eigenvalues --- 0.02330 0.02451 0.02478 0.02524 0.02562 Eigenvalues --- 0.03356 0.04483 0.05448 0.06095 0.07149 Eigenvalues --- 0.07291 0.08165 0.09360 0.11546 0.12818 Eigenvalues --- 0.15526 0.15988 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16178 0.17131 0.19587 0.21456 0.22093 Eigenvalues --- 0.22280 0.22990 0.23481 0.23500 0.23638 Eigenvalues --- 0.23750 0.23925 0.24405 0.24879 0.24974 Eigenvalues --- 0.24981 0.24995 0.24999 0.25436 0.25805 Eigenvalues --- 0.27274 0.27479 0.28218 0.28507 0.32912 Eigenvalues --- 0.34333 0.34576 0.34952 0.35062 0.35212 Eigenvalues --- 0.35315 0.35370 0.35384 0.35439 0.35530 Eigenvalues --- 0.35616 0.35795 0.35800 0.35880 0.36634 Eigenvalues --- 0.39903 0.41016 0.41694 0.42450 0.42875 Eigenvalues --- 0.43709 0.43805 0.44231 0.45511 0.45625 Eigenvalues --- 0.46134 0.46711 0.46757 0.46843 0.48173 Eigenvalues --- 0.48556 0.49690 0.51601 0.51986 0.52846 Eigenvalues --- 0.53416 0.54088 0.54400 0.55964 0.57284 Eigenvalues --- 0.59557 0.63457 1.26702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.30265145D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.55973 0.46468 -0.02441 Iteration 1 RMS(Cart)= 0.00764738 RMS(Int)= 0.00009174 Iteration 2 RMS(Cart)= 0.00009542 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34246 0.00015 -0.00066 0.00126 0.00060 3.34306 R2 3.17596 0.00004 -0.00052 0.00072 0.00020 3.17615 R3 2.54642 -0.00026 0.00047 -0.00084 -0.00036 2.54605 R4 2.59613 -0.00007 -0.00045 0.00106 0.00061 2.59674 R5 1.82684 -0.00019 -0.00037 0.00053 0.00016 1.82700 R6 2.65543 0.00042 -0.00059 0.00123 0.00064 2.65607 R7 2.56664 0.00015 0.00010 -0.00010 -0.00000 2.56664 R8 2.49545 -0.00058 0.00004 -0.00029 -0.00025 2.49519 R9 2.55221 -0.00028 -0.00038 0.00051 0.00013 2.55234 R10 2.49455 -0.00011 0.00002 -0.00007 -0.00005 2.49449 R11 2.54269 0.00025 -0.00016 0.00038 0.00022 2.54291 R12 2.72242 -0.00017 0.00038 -0.00075 -0.00038 2.72204 R13 2.53658 -0.00022 0.00005 -0.00010 -0.00005 2.53653 R14 2.52415 0.00005 0.00046 -0.00091 -0.00045 2.52371 R15 2.19588 0.00012 0.00009 -0.00013 -0.00004 2.19584 R16 2.04448 -0.00010 -0.00014 0.00016 0.00002 2.04450 R17 2.04161 -0.00004 -0.00014 0.00020 0.00006 2.04167 R18 2.92622 0.00009 0.00008 -0.00001 0.00007 2.92628 R19 2.05602 -0.00025 -0.00014 0.00006 -0.00008 2.05594 R20 2.06505 -0.00008 -0.00013 0.00014 0.00001 2.06506 R21 2.95137 0.00032 0.00153 -0.00229 -0.00076 2.95061 R22 2.79182 0.00010 -0.00049 0.00111 0.00062 2.79245 R23 2.64251 -0.00012 -0.00011 0.00012 0.00001 2.64252 R24 2.63578 0.00081 0.00025 0.00021 0.00046 2.63624 R25 2.62003 -0.00007 -0.00014 0.00020 0.00005 2.62008 R26 2.04768 0.00003 -0.00012 0.00025 0.00013 2.04781 R27 2.63668 0.00030 0.00004 0.00002 0.00006 2.63675 R28 2.61951 -0.00034 0.00030 -0.00049 -0.00019 2.61932 R29 2.06062 -0.00005 -0.00001 0.00000 -0.00001 2.06061 R30 2.58946 -0.00046 0.00025 -0.00056 -0.00031 2.58915 R31 2.60938 -0.00017 0.00052 -0.00109 -0.00058 2.60880 R32 2.05123 -0.00002 -0.00005 -0.00003 -0.00008 2.05115 R33 2.65788 -0.00015 -0.00003 0.00015 0.00012 2.65800 R34 2.04447 -0.00003 -0.00001 -0.00000 -0.00001 2.04446 R35 2.77842 0.00013 0.00007 -0.00002 0.00005 2.77847 R36 2.64710 0.00014 0.00015 -0.00016 -0.00001 2.64709 R37 2.64832 0.00015 -0.00011 0.00029 0.00018 2.64850 R38 2.61874 -0.00018 0.00012 -0.00032 -0.00020 2.61854 R39 2.04954 -0.00005 -0.00017 0.00024 0.00007 2.04961 R40 2.64679 0.00005 -0.00005 0.00012 0.00006 2.64685 R41 2.04910 -0.00001 -0.00010 0.00016 0.00006 2.04916 R42 2.64846 0.00017 0.00007 -0.00001 0.00006 2.64852 R43 2.70207 -0.00012 -0.00007 0.00004 -0.00003 2.70204 R44 2.61677 -0.00016 0.00009 -0.00026 -0.00017 2.61660 R45 2.04940 -0.00000 -0.00012 0.00020 0.00008 2.04948 R46 2.04885 -0.00004 -0.00004 0.00004 -0.00001 2.04884 A1 1.55492 -0.00014 0.00050 -0.00098 -0.00048 1.55444 A2 1.90757 0.00007 0.00093 -0.00141 -0.00048 1.90709 A3 1.78823 -0.00034 -0.00109 0.00146 0.00037 1.78861 A4 1.78681 -0.00051 -0.00121 0.00151 0.00031 1.78712 A5 1.91574 0.00024 0.00072 -0.00094 -0.00022 1.91552 A6 2.11398 -0.00023 -0.00015 -0.00001 -0.00015 2.11383 A7 2.25274 -0.00001 -0.00058 0.00096 0.00038 2.25312 A8 1.95701 -0.00009 0.00030 -0.00063 -0.00033 1.95668 A9 2.00909 0.00052 0.00136 -0.00173 -0.00037 2.00872 A10 2.15205 -0.00024 -0.00064 0.00085 0.00021 2.15226 A11 2.12201 -0.00028 -0.00070 0.00086 0.00016 2.12216 A12 1.92488 0.00008 0.00021 -0.00030 -0.00009 1.92479 A13 2.21692 -0.00006 -0.00006 0.00003 -0.00003 2.21689 A14 2.14139 -0.00002 -0.00015 0.00027 0.00012 2.14151 A15 1.95404 -0.00016 -0.00000 -0.00026 -0.00026 1.95377 A16 1.87807 0.00012 -0.00015 0.00072 0.00057 1.87864 A17 1.90939 -0.00004 -0.00011 -0.00021 -0.00032 1.90907 A18 1.92186 0.00009 0.00030 -0.00023 0.00007 1.92193 A19 1.88571 0.00003 0.00039 -0.00078 -0.00038 1.88532 A20 1.91477 -0.00003 -0.00046 0.00079 0.00033 1.91511 A21 1.83845 -0.00040 -0.00029 -0.00031 -0.00060 1.83785 A22 1.95721 0.00005 -0.00037 0.00024 -0.00013 1.95708 A23 1.95980 0.00003 0.00128 -0.00311 -0.00184 1.95796 A24 1.93120 0.00053 -0.00034 0.00181 0.00147 1.93267 A25 1.93354 0.00014 -0.00049 0.00114 0.00065 1.93419 A26 1.84566 -0.00031 0.00019 0.00031 0.00050 1.84616 A27 2.09273 -0.00012 -0.00127 0.00148 0.00021 2.09294 A28 2.12872 0.00034 0.00136 -0.00122 0.00014 2.12887 A29 2.06038 -0.00021 -0.00006 -0.00028 -0.00034 2.06004 A30 2.07115 0.00010 0.00030 -0.00040 -0.00010 2.07106 A31 2.13896 0.00003 -0.00051 0.00085 0.00034 2.13930 A32 2.07165 -0.00012 0.00032 -0.00063 -0.00031 2.07134 A33 2.06381 -0.00007 -0.00017 0.00017 -0.00000 2.06380 A34 2.08942 0.00006 0.00040 -0.00064 -0.00024 2.08918 A35 2.12890 0.00001 -0.00029 0.00058 0.00029 2.12919 A36 2.08270 -0.00008 0.00026 -0.00029 -0.00003 2.08267 A37 2.05849 0.00005 -0.00026 0.00036 0.00010 2.05859 A38 2.14083 0.00003 -0.00002 -0.00006 -0.00007 2.14076 A39 2.06467 0.00024 -0.00025 0.00008 -0.00017 2.06450 A40 2.04228 0.00046 0.00066 -0.00059 0.00007 2.04236 A41 2.08571 -0.00041 -0.00070 0.00016 -0.00053 2.08517 A42 2.15468 -0.00004 -0.00003 0.00050 0.00047 2.15515 A43 2.22862 -0.00019 0.00137 -0.00275 -0.00138 2.22725 A44 2.04183 0.00007 -0.00050 0.00108 0.00058 2.04241 A45 2.01271 0.00011 -0.00087 0.00166 0.00079 2.01351 A46 1.96782 0.00013 -0.00040 0.00081 0.00041 1.96823 A47 2.19057 -0.00020 0.00077 -0.00151 -0.00074 2.18983 A48 2.12347 0.00007 -0.00041 0.00073 0.00032 2.12379 A49 1.95006 0.00005 -0.00006 0.00020 0.00014 1.95020 A50 2.09942 -0.00002 -0.00032 0.00055 0.00022 2.09964 A51 2.23367 -0.00004 0.00038 -0.00073 -0.00035 2.23332 A52 1.99492 0.00005 -0.00036 0.00062 0.00027 1.99518 A53 2.10103 0.00001 0.00027 -0.00037 -0.00010 2.10093 A54 2.18719 -0.00006 0.00009 -0.00026 -0.00017 2.18702 A55 2.12182 -0.00005 -0.00022 0.00030 0.00008 2.12190 A56 2.07964 0.00004 0.00009 -0.00012 -0.00003 2.07961 A57 2.08172 0.00001 0.00013 -0.00018 -0.00005 2.08168 A58 2.10418 0.00008 -0.00002 0.00012 0.00010 2.10428 A59 2.10932 0.00002 0.00013 -0.00013 -0.00000 2.10932 A60 2.06967 -0.00010 -0.00011 0.00001 -0.00010 2.06957 A61 2.08908 -0.00010 -0.00023 0.00024 0.00001 2.08909 A62 2.09934 0.00003 -0.00006 0.00012 0.00007 2.09941 A63 2.09477 0.00007 0.00029 -0.00037 -0.00008 2.09469 A64 2.09789 0.00007 0.00033 -0.00045 -0.00012 2.09777 A65 2.09259 -0.00065 -0.00043 -0.00008 -0.00050 2.09208 A66 2.09271 0.00058 0.00010 0.00052 0.00062 2.09333 A67 2.08806 0.00003 -0.00018 0.00034 0.00016 2.08822 A68 2.09427 0.00003 0.00030 -0.00044 -0.00014 2.09413 A69 2.10086 -0.00006 -0.00012 0.00009 -0.00002 2.10083 A70 2.10543 -0.00009 -0.00002 -0.00008 -0.00010 2.10533 A71 2.07959 0.00003 0.00028 -0.00042 -0.00013 2.07946 A72 2.09816 0.00005 -0.00026 0.00050 0.00024 2.09840 A73 3.10875 0.00293 0.02205 0.01542 0.03747 3.14622 A74 3.14068 0.00004 0.00061 -0.00028 0.00033 3.14102 D1 -0.00842 0.00011 -0.00060 0.00282 0.00222 -0.00620 D2 3.07849 0.00005 -0.00148 0.00348 0.00200 3.08050 D3 0.00366 -0.00012 0.00047 -0.00268 -0.00221 0.00145 D4 3.13617 -0.00004 0.00042 -0.00127 -0.00085 3.13532 D5 -2.87864 -0.00011 -0.00133 0.00390 0.00257 -2.87607 D6 -0.77689 0.00031 -0.00213 0.00604 0.00390 -0.77299 D7 1.29850 -0.00003 -0.00127 0.00446 0.00319 1.30169 D8 0.00316 -0.00008 -0.00198 0.00234 0.00036 0.00352 D9 3.13590 0.00001 0.00058 -0.00089 -0.00031 3.13558 D10 -0.00554 0.00005 0.00080 -0.00076 0.00004 -0.00550 D11 3.13729 0.00004 0.00120 -0.00159 -0.00039 3.13690 D12 -0.00397 -0.00004 -0.00162 0.00219 0.00057 -0.00339 D13 -3.10828 -0.00003 -0.00142 0.00191 0.00049 -3.10779 D14 0.00047 0.00007 0.00226 -0.00284 -0.00058 -0.00011 D15 -3.13244 -0.00001 -0.00024 0.00032 0.00007 -3.13236 D16 0.00631 -0.00000 0.00053 -0.00093 -0.00040 0.00591 D17 -3.13645 0.00001 0.00014 -0.00014 0.00001 -3.13644 D18 3.10679 -0.00002 0.00033 -0.00065 -0.00032 3.10647 D19 -0.03597 -0.00001 -0.00005 0.00014 0.00008 -0.03589 D20 1.77999 0.00008 -0.00001 0.00068 0.00066 1.78065 D21 -0.33409 -0.00001 -0.00029 0.00065 0.00036 -0.33373 D22 -2.41337 -0.00002 0.00041 -0.00060 -0.00020 -2.41357 D23 -1.31640 0.00008 0.00019 0.00039 0.00058 -1.31582 D24 2.85270 -0.00001 -0.00009 0.00036 0.00027 2.85297 D25 0.77343 -0.00001 0.00061 -0.00089 -0.00028 0.77314 D26 0.01097 -0.00007 0.00057 -0.00214 -0.00158 0.00940 D27 -3.07833 -0.00000 0.00136 -0.00270 -0.00133 -3.07966 D28 -0.00828 -0.00002 -0.00021 0.00008 -0.00013 -0.00841 D29 -3.14044 0.00002 -0.00026 0.00081 0.00055 -3.13988 D30 1.14530 0.00001 0.00234 -0.00331 -0.00097 1.14432 D31 -0.97347 -0.00010 0.00315 -0.00441 -0.00126 -0.97473 D32 -3.01470 -0.00013 0.00342 -0.00662 -0.00319 -3.01790 D33 -3.04931 0.00011 0.00235 -0.00273 -0.00038 -3.04968 D34 1.11511 0.00000 0.00316 -0.00383 -0.00067 1.11444 D35 -0.92612 -0.00003 0.00344 -0.00604 -0.00260 -0.92872 D36 -0.95836 0.00014 0.00221 -0.00237 -0.00016 -0.95852 D37 -3.07713 0.00003 0.00302 -0.00347 -0.00045 -3.07758 D38 1.16483 0.00000 0.00330 -0.00568 -0.00238 1.16245 D39 -0.02908 -0.00018 0.00135 -0.00974 -0.00839 -0.03747 D40 -3.11357 -0.00027 0.00067 -0.00947 -0.00880 -3.12236 D41 2.01797 -0.00031 0.00053 -0.00879 -0.00827 2.00971 D42 -1.06651 -0.00040 -0.00015 -0.00853 -0.00867 -1.07518 D43 -2.17051 -0.00004 -0.00013 -0.00625 -0.00638 -2.17689 D44 1.02819 -0.00013 -0.00081 -0.00598 -0.00679 1.02141 D45 0.10459 -0.00011 0.00208 -0.00391 -0.00184 0.10275 D46 -3.03012 -0.00013 0.00109 -0.00292 -0.00183 -3.03196 D47 -1.94565 0.00029 0.00194 -0.00228 -0.00034 -1.94599 D48 1.20282 0.00026 0.00096 -0.00129 -0.00033 1.20249 D49 2.24437 -0.00024 0.00250 -0.00526 -0.00276 2.24161 D50 -0.89035 -0.00026 0.00152 -0.00427 -0.00275 -0.89310 D51 -3.10874 -0.00001 -0.00054 0.00068 0.00014 -3.10859 D52 -0.02515 -0.00005 0.00170 -0.00303 -0.00134 -0.02649 D53 -0.02204 0.00010 0.00016 0.00039 0.00055 -0.02149 D54 3.06155 0.00006 0.00239 -0.00333 -0.00093 3.06062 D55 0.04966 -0.00011 0.00292 -0.00436 -0.00144 0.04822 D56 -3.12683 -0.00001 0.00086 -0.00182 -0.00096 -3.12779 D57 -3.03584 -0.00021 0.00230 -0.00415 -0.00185 -3.03770 D58 0.07086 -0.00011 0.00023 -0.00161 -0.00138 0.06947 D59 3.13761 -0.00002 0.00056 -0.00097 -0.00041 3.13720 D60 -0.05378 -0.00002 -0.00075 0.00152 0.00078 -0.05300 D61 0.05175 0.00002 -0.00156 0.00255 0.00099 0.05274 D62 -3.13963 0.00002 -0.00287 0.00504 0.00218 -3.13746 D63 -3.10782 -0.00005 -0.00038 0.00028 -0.00011 -3.10793 D64 0.08426 0.00001 -0.00013 -0.00005 -0.00018 0.08408 D65 0.08427 -0.00004 0.00096 -0.00228 -0.00131 0.08296 D66 -3.00683 0.00001 0.00121 -0.00260 -0.00139 -3.00822 D67 -0.03610 0.00004 -0.00056 0.00106 0.00050 -0.03560 D68 3.05251 -0.00002 -0.00083 0.00141 0.00058 3.05309 D69 3.06467 0.00016 -0.00212 0.00346 0.00134 3.06601 D70 -0.04121 0.00004 -0.00003 0.00088 0.00085 -0.04036 D71 0.08195 0.00003 0.00165 -0.00262 -0.00097 0.08098 D72 -3.11890 -0.00004 0.00071 -0.00191 -0.00121 -3.12010 D73 -3.06643 0.00005 0.00263 -0.00360 -0.00098 -3.06740 D74 0.01591 -0.00001 0.00168 -0.00289 -0.00121 0.01470 D75 0.00174 0.00011 -0.00026 0.00212 0.00186 0.00360 D76 3.13336 0.00007 -0.00021 0.00134 0.00113 3.13450 D77 -3.12990 0.00002 -0.00020 0.00057 0.00037 -3.12953 D78 0.00172 -0.00002 -0.00015 -0.00021 -0.00036 0.00136 D79 -3.06154 -0.00005 0.00104 -0.00301 -0.00197 -3.06351 D80 0.07963 -0.00004 0.00093 -0.00265 -0.00172 0.07791 D81 0.09059 -0.00001 0.00099 -0.00219 -0.00120 0.08938 D82 -3.05143 0.00000 0.00087 -0.00183 -0.00095 -3.05238 D83 -3.13899 0.00001 -0.00012 0.00029 0.00018 -3.13881 D84 0.00918 0.00000 -0.00016 0.00027 0.00011 0.00929 D85 0.00303 -0.00000 -0.00000 -0.00007 -0.00007 0.00296 D86 -3.13198 -0.00001 -0.00005 -0.00009 -0.00014 -3.13212 D87 3.13922 -0.00001 0.00012 -0.00029 -0.00017 3.13905 D88 -0.00092 -0.00001 0.00021 -0.00046 -0.00025 -0.00117 D89 -0.00279 0.00001 0.00002 0.00006 0.00008 -0.00271 D90 3.14025 0.00000 0.00010 -0.00010 -0.00000 3.14025 D91 -0.00108 0.00000 -0.00001 0.00004 0.00004 -0.00105 D92 -3.14057 -0.00000 -0.00004 0.00003 -0.00001 -3.14058 D93 3.13408 0.00001 0.00003 0.00007 0.00010 3.13418 D94 -0.00541 0.00000 0.00000 0.00005 0.00006 -0.00535 D95 -0.00114 -0.00000 0.00001 -0.00002 -0.00001 -0.00115 D96 3.14129 -0.00001 0.00001 -0.00012 -0.00011 3.14118 D97 3.13836 0.00000 0.00004 0.00000 0.00004 3.13840 D98 -0.00240 -0.00000 0.00004 -0.00010 -0.00006 -0.00246 D99 0.00138 0.00000 0.00000 0.00001 0.00001 0.00139 D100 -3.14109 -0.00000 -0.00002 0.00003 0.00000 -3.14109 D101 -3.14105 0.00001 -0.00000 0.00011 0.00011 -3.14094 D102 -0.00034 0.00001 -0.00003 0.00013 0.00010 -0.00023 D103 0.00060 -0.00000 -0.00002 -0.00003 -0.00005 0.00056 D104 3.14073 -0.00000 -0.00010 0.00013 0.00003 3.14076 D105 -3.14011 -0.00000 0.00001 -0.00005 -0.00004 -3.14015 D106 0.00002 -0.00000 -0.00008 0.00011 0.00004 0.00006 Item Value Threshold Converged? Maximum Force 0.002928 0.000002 NO RMS Force 0.000260 0.000001 NO Maximum Displacement 0.054745 0.000006 NO RMS Displacement 0.007653 0.000004 NO Predicted change in Energy=-6.523433D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191093 5.359109 7.719076 2 9 0 -0.352574 7.434317 1.467491 3 9 0 2.963954 10.147533 4.813112 4 8 0 2.721051 5.927736 5.045342 5 1 0 1.774974 5.737310 4.987083 6 7 0 5.161270 6.076828 1.638902 7 7 0 4.906930 8.140285 2.525040 8 7 0 4.744589 7.192833 3.473834 9 7 0 1.880489 7.729385 8.746106 10 7 0 -0.100297 9.144638 15.944480 11 6 0 5.154065 7.421245 1.445975 12 6 0 4.895037 5.972124 2.927936 13 6 0 4.410619 7.546685 4.829611 14 6 0 2.909770 7.317689 5.134463 15 6 0 2.014491 8.099032 4.121583 16 6 0 1.189593 7.399019 3.235618 17 6 0 0.435365 8.117458 2.320557 18 6 0 0.429204 9.512611 2.300879 19 6 0 1.272371 10.207358 3.153891 20 6 0 2.054858 9.489777 4.019927 21 6 0 2.558813 7.843891 6.469955 22 6 0 2.201159 7.123582 7.592039 23 6 0 1.761890 5.505633 9.337480 24 6 0 1.639919 6.852466 9.724201 25 6 0 1.269631 7.320557 11.067914 26 6 0 1.102015 6.428691 12.134996 27 6 0 0.749532 6.892463 13.392279 28 6 0 0.560549 8.265016 13.597742 29 6 0 0.728314 9.166125 12.537474 30 6 0 1.080348 8.692168 11.285005 31 6 0 0.196293 8.747536 14.893498 32 1 0 5.343992 7.884995 0.487132 33 1 0 4.803099 5.061003 3.501248 34 1 0 1.157383 6.316424 3.200164 35 1 0 -0.281334 10.011284 1.640959 36 1 0 2.574596 8.921975 6.594969 37 1 0 1.607620 4.622709 9.943378 38 1 0 1.250583 5.363088 11.997915 39 1 0 0.621882 6.198112 14.215346 40 1 0 0.581584 10.228258 12.700469 41 1 0 1.211845 9.380749 10.457931 42 1 0 4.665011 8.595281 4.968842 43 1 0 4.993426 6.931022 5.519155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061094 0.000000 3 F 5.654285 5.436367 0.000000 4 O 2.784429 4.951563 4.233157 0.000000 5 H 2.789260 4.449025 4.570997 0.966808 0.000000 6 N 6.804821 5.681078 5.610210 4.192939 4.774159 7 N 6.487582 5.411024 3.611021 4.003169 4.652429 8 N 5.282515 5.483138 3.700619 2.857414 3.636906 9 N 2.601822 7.619178 4.742339 4.200969 4.255555 10 N 9.340127 14.579851 11.588908 11.708957 11.627170 11 C 7.237638 5.506697 4.854570 4.594080 5.176229 12 C 5.535533 5.639888 4.971621 3.035061 3.745667 13 C 4.249799 5.831337 2.976159 2.349931 3.200822 14 C 3.321559 4.909498 2.848547 1.405534 1.951174 15 C 4.525519 3.617878 2.361366 2.463145 2.526696 16 C 5.026493 2.346444 3.631966 2.790186 2.484267 17 C 6.311504 1.347312 4.089964 4.176565 3.817070 18 C 7.050723 2.371712 3.624831 5.063197 4.824903 19 C 6.722386 3.629621 2.370242 4.898104 4.857421 20 C 5.546592 4.066396 1.374133 3.766088 3.885195 21 C 2.805292 5.802462 2.866363 2.393218 2.692767 22 C 1.769069 6.642905 4.177149 2.861119 2.981472 23 C 1.680749 8.374217 6.592579 4.418213 4.356581 24 C 2.560164 8.513627 6.060473 4.890368 4.868481 25 C 3.988870 9.737177 7.070012 6.349641 6.303851 26 C 4.672307 10.813084 8.420605 7.289405 7.212735 27 C 6.050993 11.987861 9.439346 8.630698 8.545948 28 C 6.757343 12.192901 9.299997 9.125469 9.055803 29 C 6.312690 11.256642 8.101050 8.401798 8.358270 30 C 5.005886 10.000952 6.895756 7.019073 6.991246 31 C 8.181259 13.501239 10.546758 10.550443 10.473335 32 H 8.283832 5.797851 5.431184 5.611413 6.131884 33 H 4.970062 6.029076 5.565629 2.733199 3.440151 34 H 4.733453 2.555741 4.532405 2.449657 1.977340 35 H 8.043577 2.583782 4.540156 6.105694 5.804465 36 H 3.755623 6.088718 2.197409 3.374649 3.656061 37 H 2.414591 9.142656 7.660480 5.189758 5.082834 38 H 4.380986 10.851264 8.800451 7.128771 7.040368 39 H 6.735568 12.844671 10.463519 9.411089 9.311434 40 H 7.149364 11.612861 8.239696 9.037299 9.004949 41 H 4.963249 9.330810 5.960019 6.595235 6.597116 42 H 4.914964 6.227637 2.308102 3.301610 4.064560 43 H 3.894051 6.726737 3.868228 2.528788 3.473684 6 7 8 9 10 6 N 0.000000 7 N 2.260041 0.000000 8 N 2.187709 1.350641 0.000000 9 N 8.000427 6.930357 6.023937 0.000000 10 N 15.548155 14.358357 13.520336 7.598884 0.000000 11 C 1.358209 1.320029 2.081360 8.006446 15.517251 12 C 1.320399 2.205309 1.345649 6.784289 14.298554 13 C 3.592295 2.430994 1.440443 4.666249 12.101328 14 C 4.339118 3.387389 2.477870 3.777946 11.369024 15 C 4.489458 3.304066 2.948595 4.641208 12.055975 16 C 4.480169 3.856551 3.568929 5.563449 12.892874 17 C 5.192592 4.476296 4.555699 6.597475 13.673088 18 C 5.885174 4.688662 5.037831 6.843031 13.658830 19 C 5.871969 4.228269 4.609341 6.146790 12.907856 20 C 5.193005 3.491436 3.578941 5.046400 12.122656 21 C 5.764926 4.600420 3.765400 2.377835 9.926199 22 C 6.730364 5.833469 4.840810 1.342274 8.896328 23 C 8.435055 7.952484 6.791574 2.304097 7.769334 24 C 8.852887 8.009979 6.987268 1.335489 6.853778 25 C 10.276088 9.321083 8.352346 2.435380 5.383761 26 C 11.259190 10.476554 9.426982 3.712466 4.830537 27 C 12.580564 11.702047 10.697021 4.854526 3.508309 28 C 12.998795 11.895853 11.006783 5.056433 2.591840 29 C 12.164446 10.897799 10.108111 4.214997 3.506387 30 C 10.795427 9.575192 8.757229 2.830757 4.827977 31 C 14.403750 13.249061 12.390029 6.454732 1.161989 32 H 2.151611 2.099824 3.123901 8.957160 16.436441 33 H 2.151400 3.231987 2.132809 6.570423 13.984041 34 H 4.304191 4.223903 3.702841 5.768606 13.114807 35 H 6.715795 5.585725 6.046735 7.769405 14.330895 36 H 6.272827 4.755538 4.176157 2.555669 9.727178 37 H 9.149166 8.848194 7.635517 3.340562 7.705715 38 H 11.095587 10.526968 9.392337 4.070676 5.630308 39 H 13.371152 12.601466 11.548431 5.817343 3.491914 40 H 12.671470 11.252004 10.567649 4.854740 3.487521 41 H 10.212205 8.838731 8.126799 2.470715 5.646210 42 H 4.204448 2.497542 2.051400 4.771904 11.978088 43 H 3.976705 3.230251 2.076969 4.554226 11.812431 11 12 13 14 15 11 C 0.000000 12 C 2.088841 0.000000 13 C 3.466618 2.516003 0.000000 14 C 4.318858 3.258926 1.548523 0.000000 15 C 4.180335 3.774398 2.558871 1.561393 0.000000 16 C 4.349754 3.982589 3.596891 2.563442 1.398359 17 C 4.849303 4.985985 4.735375 3.831498 2.395344 18 C 5.237269 5.733404 5.109894 4.358909 2.797553 19 C 5.074146 5.577811 4.442501 3.867031 2.435612 20 C 4.528702 4.651123 3.159241 2.586703 1.395039 21 C 5.670480 4.637603 2.491636 1.477700 2.424095 22 C 6.825128 5.507876 3.562547 2.565050 3.609766 23 C 8.800698 7.149579 5.612713 4.718742 5.830533 24 C 9.011203 7.586832 5.667075 4.784835 5.751832 25 C 10.376930 9.012274 6.988087 6.155964 7.029392 26 C 11.474296 9.968221 8.097248 7.284624 8.236349 27 C 12.743380 11.293127 9.335463 8.546284 9.434074 28 C 13.018364 11.742653 9.603081 8.834215 9.588488 29 C 12.068689 10.950181 8.694430 7.935996 8.580220 30 C 10.724595 9.580767 7.353568 6.562404 7.248383 31 C 14.393556 13.151266 10.976539 10.229671 10.943517 32 H 1.081903 3.133394 4.454521 5.276832 4.933621 33 H 3.149297 1.080407 2.845558 3.368193 4.170224 34 H 4.502364 3.763337 3.840857 2.795515 2.182049 35 H 6.024109 6.690736 6.185158 5.444554 3.883428 36 H 5.951302 5.247209 2.894632 2.195257 2.666195 37 H 9.623666 7.864125 6.523577 5.664289 6.792913 38 H 11.437510 9.793747 8.132558 7.326686 8.372906 39 H 13.604911 12.071311 10.211034 9.431347 10.365178 40 H 12.467981 11.498824 9.154384 8.434233 8.954558 41 H 10.029762 9.049059 6.728591 5.956381 6.514319 42 H 3.745415 3.331541 1.087959 2.177279 2.826547 43 H 4.105718 2.764703 1.092783 2.153862 3.491634 16 17 18 19 20 16 C 0.000000 17 C 1.386489 0.000000 18 C 2.432941 1.395306 0.000000 19 C 2.810748 2.400564 1.386086 0.000000 20 C 2.394806 2.719168 2.366094 1.370119 0.000000 21 C 3.540284 4.669194 4.970016 4.270502 2.994253 22 C 4.480796 5.647507 6.069898 5.483564 4.287221 23 C 6.414449 7.603848 8.206442 7.783484 6.650985 24 C 6.527115 7.606912 7.977965 7.386431 6.298121 25 C 7.833098 8.823112 9.075920 8.424095 7.415943 26 C 8.952550 9.980961 10.328267 9.745132 8.725394 27 C 10.178803 11.143714 11.401182 10.774343 9.812793 28 C 10.417258 11.278845 11.366304 10.646755 9.770749 29 C 9.479450 10.274771 10.246824 9.456838 8.626301 30 C 8.153331 9.005977 9.044979 8.273312 7.373412 31 C 11.777577 12.590989 12.617989 11.878863 11.056208 32 H 5.004935 5.245007 5.485795 5.392872 5.086685 33 H 4.312111 5.460133 6.355207 6.250733 5.237928 34 H 1.083654 2.130432 3.399201 3.892908 3.398182 35 H 3.395658 2.135905 1.090428 2.177478 3.374797 36 H 3.939908 4.847077 4.836401 3.897309 2.687633 37 H 7.271636 8.467282 9.149186 8.797603 7.679560 38 H 8.995921 10.094672 10.579495 10.083857 9.018021 39 H 11.059788 12.050091 12.368410 11.783589 10.809026 40 H 9.897357 10.593367 10.425298 9.571560 8.835592 41 H 7.489296 8.271378 8.195573 7.350914 6.493878 42 H 4.063698 5.013146 5.089360 4.171672 2.917783 43 H 4.461245 5.693380 6.152562 5.493186 4.174935 21 22 23 24 25 21 C 0.000000 22 C 1.380519 0.000000 23 C 3.784869 2.420182 0.000000 24 C 3.523834 2.221399 1.406553 0.000000 25 C 4.803862 3.603921 2.555518 1.470301 0.000000 26 C 6.018118 4.725405 3.018869 2.506164 1.400780 27 C 7.217845 5.983596 4.403359 3.774809 2.420009 28 C 7.414563 6.329529 5.216057 4.262001 2.791923 29 C 6.474088 5.549647 4.970659 3.754803 2.420486 30 C 5.107851 4.165895 3.796230 2.476637 1.401526 31 C 8.795121 7.743902 6.620451 5.691834 4.221779 32 H 6.599476 7.806206 9.839790 10.005484 11.352178 33 H 4.646989 5.268671 6.596079 7.206955 8.651324 34 H 3.871523 4.585797 6.220085 6.563783 7.932362 35 H 6.006932 7.065192 9.149431 8.888653 9.925370 36 H 1.085423 2.089933 4.455698 3.866339 4.926937 37 H 4.831712 3.483597 1.081881 2.240736 2.942311 38 H 6.198724 4.838871 2.712871 2.745834 2.167244 39 H 8.151771 6.871594 5.056948 4.651340 3.403791 40 H 6.958012 6.193391 5.916587 4.623225 3.404904 41 H 4.481094 3.779799 4.071177 2.667174 2.149374 42 H 2.693325 3.888140 6.087613 5.899325 7.095928 43 H 2.768518 3.482913 5.201362 5.379089 6.693811 26 27 28 29 30 26 C 0.000000 27 C 1.385673 0.000000 28 C 2.409336 1.400654 0.000000 29 C 2.791986 2.429132 1.401539 0.000000 30 C 2.417909 2.790874 2.408610 1.384645 0.000000 31 C 3.715738 2.449699 1.429857 2.451349 3.715621 32 H 12.481503 13.734518 13.961154 12.967518 11.637192 33 H 9.492639 10.845190 11.410702 10.728899 9.361149 34 H 8.935709 10.216525 10.595417 9.771912 8.427025 35 H 11.174679 12.201773 12.112922 10.975779 9.828625 36 H 6.251148 7.324834 7.316202 6.227498 4.927680 37 H 2.884509 4.216991 5.264706 5.305199 4.317229 38 H 1.084607 2.129388 3.384786 3.876465 3.408811 39 H 2.147452 1.084370 2.158075 3.411112 3.875230 40 H 3.876508 3.410914 2.158671 1.084538 2.147527 41 H 3.396948 3.875009 3.395211 2.145778 1.084199 42 H 8.291129 9.443774 9.561046 8.550300 7.263134 43 H 7.691864 8.944172 9.310935 8.511385 7.187409 31 32 33 34 35 31 C 0.000000 32 H 15.322733 0.000000 33 H 12.829519 4.165620 0.000000 34 H 11.981989 5.229593 3.867555 0.000000 35 H 13.321222 6.123456 7.336036 4.260636 0.000000 36 H 8.634369 6.786056 5.426273 4.508003 5.821095 37 H 6.596190 10.678182 7.204459 6.967232 10.076460 38 H 4.577162 12.474539 9.214390 8.849743 11.455087 39 H 2.672187 14.615326 11.557140 11.028826 13.170850 40 H 2.674016 13.316793 11.364302 10.290276 11.095244 41 H 4.594187 10.896272 8.941630 7.878340 8.964717 42 H 10.885376 4.588163 3.829363 4.541461 6.127496 43 H 10.685996 5.133635 2.757742 4.524452 7.235434 36 37 38 39 40 36 H 0.000000 37 H 5.534489 0.000000 38 H 6.603825 2.212862 0.000000 39 H 8.324822 4.658678 2.451434 0.000000 40 H 6.554052 6.330598 4.960949 4.305642 0.000000 41 H 4.121897 4.802118 4.302865 4.959375 2.478805 42 H 2.668493 7.062222 8.456551 10.372615 8.894888 43 H 3.312402 6.030402 7.644712 9.760702 9.050269 41 42 43 41 H 0.000000 42 H 6.532336 0.000000 43 H 6.685284 1.783384 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3166951 0.0585179 0.0553599 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6874630691 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.005110 -0.003421 0.003309 Rot= 1.000000 0.000113 -0.000011 -0.000209 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 40. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 2718 2490. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 40. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3349 2678. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10307889 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000029941 -0.000107225 0.000173759 2 9 0.000046701 -0.000024037 0.000113620 3 9 -0.000132102 0.000122625 -0.000205138 4 8 -0.000263855 -0.000372603 0.000110044 5 1 0.000229131 -0.000005390 -0.000166518 6 7 -0.000126495 -0.000538383 -0.000041572 7 7 -0.000247244 0.000557601 0.000111025 8 7 0.000162294 0.000019524 -0.000448694 9 7 0.000009852 0.000015044 -0.000328548 10 7 -0.000015632 -0.000119406 0.000176601 11 6 0.000102640 -0.000200493 0.000864233 12 6 0.000044337 0.000022432 -0.000456382 13 6 0.000118468 -0.000010472 0.000010939 14 6 0.000198737 0.000545781 -0.000147947 15 6 -0.000234638 -0.000500272 -0.000221830 16 6 0.000093806 0.000185695 0.000020326 17 6 -0.000029721 -0.000326057 -0.000163553 18 6 0.000087624 0.000462870 0.000042957 19 6 0.000144149 -0.000317756 0.000102765 20 6 -0.000196292 0.000579890 0.000134744 21 6 -0.000026316 -0.000005456 0.000069098 22 6 -0.000041587 0.000180475 0.000097413 23 6 -0.000030871 0.000137293 0.000024531 24 6 0.000049742 -0.000306582 0.000084678 25 6 0.000006362 -0.000007024 0.000059584 26 6 -0.000008978 -0.000134833 0.000057836 27 6 0.000010788 -0.000133039 0.000040160 28 6 -0.000005542 -0.000159672 0.000138313 29 6 0.000004221 0.000166639 -0.000071408 30 6 -0.000028073 0.000138076 0.000105286 31 6 0.000044705 0.000251064 -0.000382644 32 1 -0.000042263 -0.000033078 0.000107180 33 1 0.000034999 0.000051964 -0.000046107 34 1 -0.000014988 0.000000938 0.000028052 35 1 -0.000002782 -0.000027311 0.000047585 36 1 0.000042178 -0.000051207 0.000004633 37 1 -0.000000625 0.000015245 -0.000023652 38 1 -0.000022874 0.000067681 0.000034936 39 1 0.000014486 -0.000006720 -0.000049984 40 1 0.000015859 -0.000017742 -0.000032583 41 1 -0.000015593 0.000000271 0.000055526 42 1 0.000001081 -0.000156207 0.000059984 43 1 -0.000005632 0.000039859 -0.000089249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864233 RMS 0.000192695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000636570 RMS 0.000137648 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -5.88D-05 DEPred=-6.52D-05 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 4.41D-02 DXNew= 2.3748D-01 1.3235D-01 Trust test= 9.01D-01 RLast= 4.41D-02 DXMaxT set to 1.41D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00823 0.01087 0.01162 0.01200 Eigenvalues --- 0.01291 0.01450 0.01569 0.01659 0.01693 Eigenvalues --- 0.01726 0.01796 0.01834 0.01973 0.02044 Eigenvalues --- 0.02078 0.02078 0.02095 0.02139 0.02142 Eigenvalues --- 0.02148 0.02181 0.02181 0.02197 0.02211 Eigenvalues --- 0.02212 0.02215 0.02254 0.02291 0.02329 Eigenvalues --- 0.02348 0.02453 0.02484 0.02524 0.02618 Eigenvalues --- 0.03337 0.04490 0.05488 0.06782 0.07229 Eigenvalues --- 0.07943 0.08469 0.09377 0.11692 0.12819 Eigenvalues --- 0.15799 0.15988 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16012 0.16043 Eigenvalues --- 0.16161 0.17217 0.19330 0.22031 0.22125 Eigenvalues --- 0.22946 0.23032 0.23481 0.23535 0.23612 Eigenvalues --- 0.23756 0.24012 0.24444 0.24871 0.24975 Eigenvalues --- 0.24995 0.24999 0.25226 0.25471 0.25864 Eigenvalues --- 0.26779 0.27759 0.28402 0.31564 0.32838 Eigenvalues --- 0.34322 0.34526 0.34950 0.35091 0.35245 Eigenvalues --- 0.35334 0.35373 0.35418 0.35441 0.35552 Eigenvalues --- 0.35627 0.35795 0.35804 0.35885 0.36960 Eigenvalues --- 0.39811 0.41050 0.41696 0.42450 0.42580 Eigenvalues --- 0.43382 0.43757 0.44409 0.45522 0.45579 Eigenvalues --- 0.46670 0.46728 0.46818 0.47214 0.48078 Eigenvalues --- 0.48749 0.49978 0.51682 0.52028 0.52495 Eigenvalues --- 0.53812 0.54116 0.54357 0.55970 0.57094 Eigenvalues --- 0.59713 0.64162 1.26771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.91866684D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09384 -0.07884 0.04141 -0.05642 Iteration 1 RMS(Cart)= 0.00587003 RMS(Int)= 0.00001166 Iteration 2 RMS(Cart)= 0.00001736 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34306 0.00013 0.00030 0.00041 0.00071 3.34376 R2 3.17615 -0.00002 0.00030 0.00009 0.00038 3.17654 R3 2.54605 -0.00009 -0.00018 -0.00022 -0.00040 2.54565 R4 2.59674 -0.00015 0.00005 -0.00046 -0.00042 2.59632 R5 1.82700 -0.00021 0.00016 -0.00032 -0.00016 1.82685 R6 2.65607 0.00038 0.00021 0.00082 0.00103 2.65710 R7 2.56664 0.00016 -0.00004 0.00024 0.00020 2.56685 R8 2.49519 -0.00052 -0.00007 -0.00053 -0.00060 2.49460 R9 2.55234 -0.00036 0.00008 -0.00035 -0.00027 2.55208 R10 2.49449 -0.00010 -0.00001 -0.00013 -0.00014 2.49435 R11 2.54291 0.00020 0.00009 0.00023 0.00033 2.54323 R12 2.72204 -0.00008 -0.00013 -0.00016 -0.00029 2.72175 R13 2.53653 -0.00012 -0.00001 -0.00032 -0.00032 2.53621 R14 2.52371 0.00024 -0.00006 0.00039 0.00034 2.52404 R15 2.19584 0.00012 -0.00003 0.00008 0.00005 2.19589 R16 2.04450 -0.00012 0.00004 -0.00022 -0.00018 2.04432 R17 2.04167 -0.00007 0.00004 -0.00014 -0.00010 2.04158 R18 2.92628 0.00000 -0.00009 -0.00007 -0.00016 2.92613 R19 2.05594 -0.00014 0.00008 -0.00030 -0.00022 2.05573 R20 2.06506 -0.00008 0.00008 -0.00022 -0.00014 2.06492 R21 2.95061 0.00027 -0.00062 0.00121 0.00060 2.95120 R22 2.79245 0.00018 0.00025 0.00026 0.00051 2.79296 R23 2.64252 -0.00015 0.00005 -0.00031 -0.00026 2.64226 R24 2.63624 0.00054 -0.00023 0.00113 0.00090 2.63715 R25 2.62008 -0.00006 0.00006 -0.00009 -0.00002 2.62006 R26 2.04781 -0.00000 0.00003 0.00002 0.00005 2.04786 R27 2.63675 0.00027 -0.00003 0.00063 0.00060 2.63735 R28 2.61932 -0.00015 -0.00014 -0.00049 -0.00063 2.61869 R29 2.06061 -0.00004 -0.00000 -0.00011 -0.00011 2.06050 R30 2.58915 -0.00030 -0.00008 -0.00059 -0.00067 2.58848 R31 2.60880 0.00014 0.00001 0.00017 0.00018 2.60898 R32 2.05115 -0.00005 0.00003 -0.00017 -0.00014 2.05102 R33 2.65800 -0.00017 -0.00008 -0.00042 -0.00050 2.65750 R34 2.04446 -0.00003 0.00001 -0.00007 -0.00006 2.04440 R35 2.77847 0.00014 -0.00002 0.00030 0.00028 2.77875 R36 2.64709 0.00009 -0.00004 0.00018 0.00014 2.64723 R37 2.64850 0.00015 -0.00001 0.00031 0.00030 2.64880 R38 2.61854 -0.00006 -0.00002 -0.00017 -0.00018 2.61836 R39 2.04961 -0.00007 0.00006 -0.00016 -0.00010 2.04951 R40 2.64685 0.00011 -0.00002 0.00024 0.00021 2.64706 R41 2.04916 -0.00004 0.00004 -0.00008 -0.00004 2.04912 R42 2.64852 0.00007 -0.00003 0.00014 0.00012 2.64864 R43 2.70204 -0.00015 0.00004 -0.00032 -0.00028 2.70176 R44 2.61660 -0.00013 0.00001 -0.00026 -0.00025 2.61635 R45 2.04948 -0.00002 0.00004 -0.00005 -0.00001 2.04947 R46 2.04884 -0.00004 0.00003 -0.00011 -0.00009 2.04875 A1 1.55444 0.00006 -0.00002 -0.00007 -0.00009 1.55435 A2 1.90709 0.00011 -0.00040 0.00061 0.00021 1.90730 A3 1.78861 -0.00046 0.00024 -0.00116 -0.00093 1.78768 A4 1.78712 -0.00060 0.00025 -0.00149 -0.00124 1.78588 A5 1.91552 0.00032 -0.00018 0.00077 0.00059 1.91611 A6 2.11383 -0.00028 -0.00005 -0.00072 -0.00076 2.11306 A7 2.25312 -0.00005 0.00022 -0.00008 0.00014 2.25326 A8 1.95668 0.00009 0.00011 0.00003 0.00014 1.95682 A9 2.00872 0.00064 -0.00028 0.00165 0.00137 2.01009 A10 2.15226 -0.00030 0.00013 -0.00073 -0.00060 2.15166 A11 2.12216 -0.00034 0.00015 -0.00090 -0.00075 2.12142 A12 1.92479 0.00011 -0.00003 0.00023 0.00020 1.92499 A13 2.21689 -0.00007 -0.00004 -0.00011 -0.00014 2.21675 A14 2.14151 -0.00004 0.00007 -0.00013 -0.00006 2.14145 A15 1.95377 -0.00011 0.00005 -0.00040 -0.00035 1.95342 A16 1.87864 0.00007 -0.00013 0.00067 0.00055 1.87919 A17 1.90907 -0.00001 0.00022 -0.00039 -0.00018 1.90889 A18 1.92193 0.00004 -0.00025 0.00043 0.00018 1.92211 A19 1.88532 0.00005 -0.00003 -0.00002 -0.00005 1.88528 A20 1.91511 -0.00004 0.00015 -0.00031 -0.00016 1.91495 A21 1.83785 -0.00018 0.00022 -0.00132 -0.00110 1.83676 A22 1.95708 -0.00007 -0.00007 -0.00082 -0.00089 1.95619 A23 1.95796 0.00012 0.00029 -0.00027 0.00001 1.95798 A24 1.93267 0.00024 -0.00023 0.00127 0.00104 1.93371 A25 1.93419 -0.00003 0.00003 0.00038 0.00042 1.93461 A26 1.84616 -0.00007 -0.00025 0.00080 0.00055 1.84671 A27 2.09294 -0.00020 0.00053 -0.00108 -0.00055 2.09239 A28 2.12887 0.00030 -0.00069 0.00135 0.00065 2.12952 A29 2.06004 -0.00010 0.00014 -0.00022 -0.00008 2.05996 A30 2.07106 0.00012 -0.00008 0.00057 0.00049 2.07155 A31 2.13930 -0.00007 0.00014 -0.00048 -0.00035 2.13895 A32 2.07134 -0.00005 -0.00009 -0.00006 -0.00016 2.07119 A33 2.06380 -0.00007 0.00010 -0.00024 -0.00014 2.06366 A34 2.08918 0.00013 -0.00012 0.00046 0.00034 2.08951 A35 2.12919 -0.00006 0.00003 -0.00025 -0.00022 2.12897 A36 2.08267 -0.00005 -0.00018 -0.00055 -0.00073 2.08194 A37 2.05859 0.00002 0.00012 0.00026 0.00038 2.05897 A38 2.14076 0.00004 0.00005 0.00026 0.00031 2.14108 A39 2.06450 0.00017 0.00032 0.00117 0.00150 2.06600 A40 2.04236 0.00033 -0.00027 0.00148 0.00120 2.04356 A41 2.08517 -0.00026 0.00052 -0.00088 -0.00035 2.08482 A42 2.15515 -0.00007 -0.00023 -0.00070 -0.00093 2.15422 A43 2.22725 0.00036 0.00020 0.00077 0.00097 2.22822 A44 2.04241 -0.00018 -0.00018 -0.00021 -0.00039 2.04202 A45 2.01351 -0.00018 -0.00002 -0.00055 -0.00058 2.01293 A46 1.96823 -0.00012 -0.00011 -0.00006 -0.00017 1.96806 A47 2.18983 0.00025 0.00015 0.00039 0.00054 2.19038 A48 2.12379 -0.00013 -0.00002 -0.00042 -0.00044 2.12336 A49 1.95020 0.00002 -0.00006 0.00010 0.00003 1.95023 A50 2.09964 -0.00002 0.00016 -0.00015 0.00001 2.09965 A51 2.23332 0.00000 -0.00010 0.00006 -0.00004 2.23328 A52 1.99518 -0.00005 0.00009 0.00000 0.00009 1.99527 A53 2.10093 0.00005 -0.00010 0.00004 -0.00006 2.10087 A54 2.18702 -0.00001 0.00002 -0.00005 -0.00003 2.18699 A55 2.12190 -0.00004 0.00012 -0.00022 -0.00010 2.12180 A56 2.07961 0.00003 -0.00004 0.00014 0.00009 2.07971 A57 2.08168 0.00001 -0.00008 0.00008 0.00000 2.08168 A58 2.10428 -0.00002 0.00006 -0.00006 -0.00001 2.10428 A59 2.10932 0.00004 -0.00008 0.00018 0.00010 2.10942 A60 2.06957 -0.00002 0.00002 -0.00012 -0.00010 2.06947 A61 2.08909 -0.00004 0.00007 -0.00015 -0.00009 2.08900 A62 2.09941 -0.00002 0.00007 -0.00015 -0.00009 2.09932 A63 2.09469 0.00006 -0.00013 0.00031 0.00017 2.09486 A64 2.09777 0.00009 -0.00015 0.00032 0.00017 2.09794 A65 2.09208 0.00003 -0.00000 -0.00005 -0.00006 2.09203 A66 2.09333 -0.00012 0.00015 -0.00027 -0.00011 2.09322 A67 2.08822 -0.00007 0.00012 -0.00025 -0.00013 2.08809 A68 2.09413 0.00007 -0.00015 0.00032 0.00017 2.09430 A69 2.10083 0.00000 0.00003 -0.00007 -0.00004 2.10079 A70 2.10533 0.00002 -0.00001 0.00006 0.00005 2.10538 A71 2.07946 0.00003 -0.00013 0.00017 0.00004 2.07950 A72 2.09840 -0.00005 0.00014 -0.00023 -0.00009 2.09831 A73 3.14622 -0.00038 0.00410 -0.00887 -0.00477 3.14145 A74 3.14102 0.00002 0.00008 0.00082 0.00090 3.14192 D1 -0.00620 0.00001 -0.00055 0.00100 0.00045 -0.00576 D2 3.08050 -0.00003 -0.00020 -0.00065 -0.00085 3.07964 D3 0.00145 -0.00002 0.00061 -0.00123 -0.00062 0.00084 D4 3.13532 -0.00001 0.00005 -0.00040 -0.00035 3.13497 D5 -2.87607 0.00003 0.00133 0.00413 0.00546 -2.87061 D6 -0.77299 0.00017 0.00116 0.00438 0.00554 -0.76745 D7 1.30169 0.00011 0.00099 0.00465 0.00564 1.30733 D8 0.00352 -0.00010 -0.00034 -0.00270 -0.00305 0.00047 D9 3.13558 0.00002 0.00000 0.00053 0.00053 3.13611 D10 -0.00550 0.00005 0.00011 0.00119 0.00130 -0.00420 D11 3.13690 0.00005 -0.00009 0.00141 0.00133 3.13822 D12 -0.00339 -0.00008 -0.00033 -0.00206 -0.00239 -0.00579 D13 -3.10779 -0.00006 -0.00011 -0.00143 -0.00154 -3.10932 D14 -0.00011 0.00011 0.00042 0.00300 0.00342 0.00330 D15 -3.13236 -0.00001 0.00009 -0.00018 -0.00009 -3.13245 D16 0.00591 0.00002 0.00014 0.00055 0.00070 0.00661 D17 -3.13644 0.00002 0.00033 0.00034 0.00067 -3.13577 D18 3.10647 -0.00001 -0.00011 -0.00017 -0.00027 3.10620 D19 -0.03589 -0.00001 0.00008 -0.00038 -0.00030 -0.03619 D20 1.78065 0.00001 -0.00049 0.00068 0.00018 1.78084 D21 -0.33373 -0.00001 -0.00012 -0.00006 -0.00019 -0.33392 D22 -2.41357 0.00000 -0.00035 0.00014 -0.00021 -2.41378 D23 -1.31582 0.00003 -0.00022 0.00144 0.00122 -1.31461 D24 2.85297 0.00000 0.00015 0.00070 0.00085 2.85382 D25 0.77314 0.00002 -0.00007 0.00090 0.00082 0.77397 D26 0.00940 -0.00000 0.00032 -0.00046 -0.00014 0.00926 D27 -3.07966 0.00003 -0.00002 0.00109 0.00107 -3.07859 D28 -0.00841 -0.00002 0.00015 -0.00050 -0.00034 -0.00875 D29 -3.13988 -0.00001 -0.00008 0.00000 -0.00008 -3.13996 D30 1.14432 -0.00004 0.00029 0.00325 0.00354 1.14787 D31 -0.97473 0.00002 0.00036 0.00434 0.00470 -0.97003 D32 -3.01790 -0.00002 0.00079 0.00232 0.00312 -3.01478 D33 -3.04968 -0.00000 -0.00001 0.00413 0.00412 -3.04556 D34 1.11444 0.00006 0.00006 0.00522 0.00528 1.11973 D35 -0.92872 0.00002 0.00050 0.00320 0.00370 -0.92502 D36 -0.95852 0.00000 0.00001 0.00399 0.00401 -0.95451 D37 -3.07758 0.00007 0.00008 0.00508 0.00517 -3.07241 D38 1.16245 0.00002 0.00051 0.00307 0.00358 1.16603 D39 -0.03747 0.00001 0.00021 -0.00652 -0.00631 -0.04378 D40 -3.12236 -0.00001 0.00058 -0.00737 -0.00678 -3.12915 D41 2.00971 -0.00010 0.00030 -0.00787 -0.00757 2.00214 D42 -1.07518 -0.00013 0.00067 -0.00871 -0.00804 -1.08322 D43 -2.17689 -0.00005 0.00006 -0.00623 -0.00617 -2.18305 D44 1.02141 -0.00008 0.00044 -0.00708 -0.00664 1.01477 D45 0.10275 0.00001 0.00053 0.00209 0.00263 0.10538 D46 -3.03196 -0.00002 0.00082 0.00028 0.00109 -3.03086 D47 -1.94599 0.00018 0.00005 0.00367 0.00372 -1.94227 D48 1.20249 0.00014 0.00033 0.00186 0.00219 1.20467 D49 2.24161 -0.00005 0.00045 0.00145 0.00191 2.24351 D50 -0.89310 -0.00009 0.00074 -0.00036 0.00037 -0.89273 D51 -3.10859 -0.00001 0.00030 -0.00043 -0.00012 -3.10871 D52 -0.02649 0.00000 -0.00046 0.00020 -0.00025 -0.02674 D53 -0.02149 0.00003 -0.00008 0.00044 0.00036 -0.02113 D54 3.06062 0.00004 -0.00084 0.00107 0.00022 3.06084 D55 0.04822 0.00005 -0.00086 0.00299 0.00214 0.05036 D56 -3.12779 -0.00001 -0.00027 -0.00019 -0.00046 -3.12825 D57 -3.03770 0.00003 -0.00050 0.00219 0.00169 -3.03601 D58 0.06947 -0.00004 0.00009 -0.00099 -0.00091 0.06857 D59 3.13720 0.00002 0.00008 0.00045 0.00053 3.13773 D60 -0.05300 -0.00001 0.00011 -0.00007 0.00004 -0.05296 D61 0.05274 0.00001 0.00081 -0.00014 0.00067 0.05341 D62 -3.13746 -0.00002 0.00083 -0.00066 0.00018 -3.13728 D63 -3.10793 -0.00004 -0.00013 -0.00040 -0.00052 -3.10846 D64 0.08408 -0.00001 0.00001 0.00018 0.00019 0.08427 D65 0.08296 -0.00000 -0.00016 0.00015 -0.00001 0.08295 D66 -3.00822 0.00003 -0.00003 0.00073 0.00070 -3.00751 D67 -0.03560 -0.00001 0.00016 -0.00063 -0.00047 -0.03607 D68 3.05309 -0.00004 0.00002 -0.00124 -0.00122 3.05187 D69 3.06601 -0.00003 0.00045 -0.00213 -0.00167 3.06434 D70 -0.04036 0.00003 -0.00013 0.00108 0.00096 -0.03940 D71 0.08098 0.00005 -0.00013 0.00112 0.00099 0.08197 D72 -3.12010 0.00000 0.00025 -0.00065 -0.00040 -3.12051 D73 -3.06740 0.00008 -0.00041 0.00291 0.00250 -3.06490 D74 0.01470 0.00004 -0.00003 0.00114 0.00111 0.01581 D75 0.00360 0.00003 -0.00058 0.00127 0.00069 0.00430 D76 3.13450 0.00002 -0.00034 0.00074 0.00041 3.13490 D77 -3.12953 0.00001 0.00003 0.00037 0.00040 -3.12913 D78 0.00136 -0.00000 0.00028 -0.00016 0.00012 0.00148 D79 -3.06351 -0.00003 -0.00006 -0.00143 -0.00149 -3.06500 D80 0.07791 -0.00002 -0.00005 -0.00123 -0.00129 0.07662 D81 0.08938 -0.00001 -0.00032 -0.00087 -0.00119 0.08820 D82 -3.05238 -0.00001 -0.00031 -0.00067 -0.00099 -3.05337 D83 -3.13881 0.00000 0.00004 0.00013 0.00018 -3.13863 D84 0.00929 -0.00000 0.00007 -0.00003 0.00004 0.00933 D85 0.00296 -0.00000 0.00004 -0.00007 -0.00003 0.00293 D86 -3.13212 -0.00001 0.00007 -0.00023 -0.00017 -3.13229 D87 3.13905 -0.00000 -0.00005 -0.00008 -0.00013 3.13892 D88 -0.00117 -0.00000 -0.00005 -0.00008 -0.00014 -0.00131 D89 -0.00271 0.00000 -0.00005 0.00011 0.00007 -0.00265 D90 3.14025 0.00000 -0.00005 0.00012 0.00006 3.14031 D91 -0.00105 0.00000 -0.00000 0.00001 0.00001 -0.00103 D92 -3.14058 -0.00000 0.00001 -0.00008 -0.00008 -3.14066 D93 3.13418 0.00001 -0.00003 0.00018 0.00015 3.13433 D94 -0.00535 0.00000 -0.00002 0.00008 0.00006 -0.00529 D95 -0.00115 -0.00000 -0.00003 -0.00001 -0.00004 -0.00119 D96 3.14118 -0.00000 -0.00003 -0.00013 -0.00015 3.14103 D97 3.13840 0.00000 -0.00004 0.00009 0.00005 3.13845 D98 -0.00246 -0.00000 -0.00003 -0.00003 -0.00006 -0.00253 D99 0.00139 0.00000 0.00003 0.00005 0.00008 0.00147 D100 -3.14109 0.00000 0.00002 -0.00001 0.00002 -3.14107 D101 -3.14094 0.00000 0.00002 0.00017 0.00019 -3.14075 D102 -0.00023 0.00000 0.00002 0.00011 0.00013 -0.00010 D103 0.00056 -0.00000 0.00001 -0.00011 -0.00009 0.00046 D104 3.14076 -0.00000 0.00002 -0.00011 -0.00009 3.14067 D105 -3.14015 -0.00000 0.00002 -0.00005 -0.00003 -3.14018 D106 0.00006 -0.00000 0.00002 -0.00005 -0.00002 0.00004 Item Value Threshold Converged? Maximum Force 0.000637 0.000002 NO RMS Force 0.000138 0.000001 NO Maximum Displacement 0.024356 0.000006 NO RMS Displacement 0.005871 0.000004 NO Predicted change in Energy=-9.571917D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.192031 5.356477 7.722492 2 9 0 -0.339685 7.432738 1.455435 3 9 0 2.953137 10.149678 4.821478 4 8 0 2.717709 5.925594 5.043813 5 1 0 1.771850 5.736508 4.979337 6 7 0 5.155297 6.082304 1.634759 7 7 0 4.908270 8.143676 2.530358 8 7 0 4.742821 7.192206 3.474382 9 7 0 1.878941 7.727784 8.746516 10 7 0 -0.097926 9.144492 15.946617 11 6 0 5.155149 7.427883 1.449168 12 6 0 4.888387 5.973196 2.922965 13 6 0 4.409744 7.541491 4.831399 14 6 0 2.908137 7.315760 5.134533 15 6 0 2.014182 8.098177 4.120824 16 6 0 1.195726 7.398238 3.229059 17 6 0 0.442184 8.116451 2.313276 18 6 0 0.430419 9.511945 2.298287 19 6 0 1.267443 10.206165 3.157215 20 6 0 2.049129 9.489928 4.024522 21 6 0 2.556514 7.841182 6.470455 22 6 0 2.199509 7.121162 7.593049 23 6 0 1.763159 5.504733 9.341037 24 6 0 1.640210 6.851694 9.726047 25 6 0 1.270384 7.321164 11.069567 26 6 0 1.103016 6.430190 12.137528 27 6 0 0.750826 6.895038 13.394389 28 6 0 0.561856 8.267898 13.598571 29 6 0 0.729380 9.168202 12.537498 30 6 0 1.081067 8.693116 11.285505 31 6 0 0.197729 8.751535 14.893785 32 1 0 5.347194 7.895225 0.492604 33 1 0 4.792584 5.059974 3.492187 34 1 0 1.168239 6.315618 3.189759 35 1 0 -0.279760 10.010312 1.637848 36 1 0 2.572616 8.919145 6.595844 37 1 0 1.610046 4.622491 9.948163 38 1 0 1.251418 5.364492 12.001438 39 1 0 0.623327 6.201349 14.218010 40 1 0 0.582688 10.230490 12.699489 41 1 0 1.212294 9.380967 10.457840 42 1 0 4.667511 8.588465 4.975637 43 1 0 4.990251 6.920867 5.518311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.070817 0.000000 3 F 5.654197 5.436422 0.000000 4 O 2.788468 4.949303 4.236478 0.000000 5 H 2.801049 4.444510 4.571261 0.966726 0.000000 6 N 6.809424 5.661330 5.616779 4.193810 4.770061 7 N 6.488812 5.403881 3.618814 4.004485 4.650708 8 N 5.284209 5.474109 3.710024 2.858058 3.634640 9 N 2.601874 7.626875 4.735546 4.202551 4.262427 10 N 9.339657 14.593934 11.579642 11.711543 11.635792 11 C 7.240537 5.494840 4.861018 4.595591 5.173930 12 C 5.539507 5.622869 4.979211 3.035145 3.741322 13 C 4.248642 5.828040 2.987380 2.349304 3.199740 14 C 3.324023 4.908951 2.851511 1.406079 1.951736 15 C 4.529962 3.617707 2.362458 2.463123 2.524529 16 C 5.035112 2.346150 3.632453 2.788986 2.481277 17 C 6.319734 1.347098 4.090229 4.175368 3.813138 18 C 7.056429 2.372037 3.624541 5.062758 4.820932 19 C 6.724291 3.629162 2.369499 4.897531 4.853080 20 C 5.548047 4.066777 1.373913 3.767019 3.882875 21 C 2.806101 5.805620 2.864540 2.393902 2.696068 22 C 1.769443 6.649428 4.173903 2.862957 2.988587 23 C 1.680952 8.385815 6.589232 4.422039 4.367863 24 C 2.560159 8.524120 6.054360 4.893054 4.877727 25 C 3.989028 9.748657 7.061924 6.352329 6.312963 26 C 4.672404 10.825600 8.413211 7.292643 7.222758 27 C 6.051005 12.000707 9.430676 8.633688 8.555570 28 C 6.757378 12.205164 9.289601 9.127868 9.064393 29 C 6.312914 11.267958 8.089831 8.403766 8.365947 30 C 5.006243 10.011862 6.885483 7.021147 6.999034 31 C 8.181143 13.513597 10.535580 10.552639 10.481628 32 H 8.286831 5.786323 5.436287 5.613122 6.129757 33 H 4.974562 6.009872 5.572761 2.731656 3.434260 34 H 4.744868 2.555323 4.533032 2.447548 1.975425 35 H 8.049275 2.584715 4.539444 6.104945 5.800005 36 H 3.755900 6.092185 2.192574 3.375086 3.658347 37 H 2.414757 9.155620 7.657453 5.194000 5.094747 38 H 4.381119 10.864044 8.794640 7.132559 7.051181 39 H 6.735458 12.857956 10.455244 9.414264 9.321388 40 H 7.149580 11.623552 8.227310 9.038796 9.011700 41 H 4.963722 9.340639 5.948952 6.596785 6.603725 42 H 4.911106 6.228929 2.323840 3.301100 4.064299 43 H 3.890471 6.721398 3.880802 2.525898 3.471498 6 7 8 9 10 6 N 0.000000 7 N 2.261056 0.000000 8 N 2.187745 1.350500 0.000000 9 N 8.001200 6.927512 6.023624 0.000000 10 N 15.550004 14.354777 13.520388 7.599771 0.000000 11 C 1.358317 1.319955 2.080156 8.004672 15.515076 12 C 1.320083 2.205792 1.345821 6.785948 14.301607 13 C 3.592155 2.430214 1.440290 4.665599 12.101107 14 C 4.338152 3.386400 2.477384 3.778284 11.370217 15 C 4.484513 3.302634 2.946886 4.642468 12.058406 16 C 4.466729 3.850564 3.561532 5.569355 12.901908 17 C 5.177989 4.471442 4.549492 6.603174 13.682711 18 C 5.875983 4.687981 5.035990 6.845517 13.663495 19 C 5.868518 4.231126 4.611160 6.144639 12.905820 20 C 5.193375 3.495655 3.583038 5.042950 12.118809 21 C 5.764657 4.598545 3.765310 2.377482 9.926849 22 C 6.731799 5.832131 4.841167 1.342103 8.896863 23 C 8.439603 7.952427 6.792907 2.304087 7.768215 24 C 8.855322 8.007956 6.987521 1.335667 6.853724 25 C 10.278274 9.318199 8.352322 2.435620 5.383532 26 C 11.262777 10.474431 9.427563 3.712785 4.828960 27 C 12.583671 11.699171 10.697236 4.854774 3.506322 28 C 13.000358 11.891681 11.006216 5.056567 2.591727 29 C 12.164753 10.892916 10.107044 4.215192 3.508146 30 C 10.795952 9.570892 8.756416 2.831066 4.829050 31 C 14.405000 13.244358 12.389194 6.454723 1.162017 32 H 2.151285 2.099244 3.122580 8.954545 16.432788 33 H 2.150990 3.232293 2.132887 6.573773 13.989753 34 H 4.285917 4.214788 3.691483 5.777271 13.127953 35 H 6.705901 5.585388 6.044907 7.771943 14.336094 36 H 6.271385 4.752347 4.175600 2.554588 9.727257 37 H 9.154918 8.848777 7.637247 3.340524 7.703708 38 H 11.100611 10.526053 9.393675 4.071051 5.627927 39 H 13.375019 12.598991 11.548921 5.817544 3.488607 40 H 12.670613 11.246185 10.566006 4.854874 3.490912 41 H 10.211523 8.833804 8.125514 2.471045 5.647944 42 H 4.204788 2.497036 2.051580 4.768273 11.974179 43 H 3.976481 3.229527 2.076654 4.555511 11.814552 11 12 13 14 15 11 C 0.000000 12 C 2.087906 0.000000 13 C 3.465259 2.516102 0.000000 14 C 4.317818 3.258052 1.548441 0.000000 15 C 4.177644 3.769809 2.559987 1.561710 0.000000 16 C 4.341189 3.969910 3.594152 2.563199 1.398224 17 C 4.840749 4.973327 4.734243 3.831648 2.395567 18 C 5.233296 5.725945 5.112179 4.359657 2.797979 19 C 5.074499 5.575315 4.447183 3.867312 2.435113 20 C 4.531207 4.652120 3.165432 2.587861 1.395517 21 C 5.668954 4.638069 2.492144 1.477969 2.425064 22 C 6.824746 5.509771 3.562096 2.565993 3.611821 23 C 8.802596 7.153891 5.611563 4.720749 5.834346 24 C 9.010744 7.589752 5.666014 4.785916 5.754311 25 C 10.375686 9.015214 6.987050 6.156857 7.031502 26 C 11.474154 9.972264 8.096232 7.285920 8.238929 27 C 12.742459 11.296899 9.334366 8.547292 9.436240 28 C 13.015835 11.745343 9.601938 8.834678 9.589877 29 C 12.065124 10.951924 8.693402 7.936146 8.581147 30 C 10.721590 9.582574 7.352675 6.562755 7.249643 31 C 14.390476 13.153782 10.975286 10.229895 10.944545 32 H 1.081807 3.132308 4.452985 5.275632 4.930937 33 H 3.148392 1.080355 2.845696 3.367048 4.164778 34 H 4.490238 3.745388 3.834723 2.794580 2.181746 35 H 6.020198 6.682783 6.187512 5.445192 3.883762 36 H 5.948244 5.247042 2.895900 2.195187 2.666751 37 H 9.626571 7.869264 6.522281 5.666548 6.797175 38 H 11.438842 9.798814 8.131656 7.328476 8.376093 39 H 13.604599 12.075630 10.209868 9.432487 10.367526 40 H 12.463215 11.499740 9.153356 8.433974 8.954855 41 H 10.025807 9.049912 6.727867 5.956388 6.515087 42 H 3.744426 3.331948 1.087843 2.177251 2.830414 43 H 4.103922 2.764828 1.092708 2.153700 3.492279 16 17 18 19 20 16 C 0.000000 17 C 1.386476 0.000000 18 C 2.433062 1.395624 0.000000 19 C 2.809762 2.400040 1.385752 0.000000 20 C 2.395042 2.719757 2.366557 1.369762 0.000000 21 C 3.543246 4.672077 4.971792 4.269942 2.993057 22 C 4.486509 5.652857 6.072892 5.482938 4.285796 23 C 6.423677 7.612849 8.211837 7.783884 6.650481 24 C 6.535069 7.614726 7.981989 7.385186 6.295624 25 C 7.841243 8.831253 9.079670 8.421909 7.412331 26 C 8.961391 9.989800 10.332486 9.743256 8.722270 27 C 10.187496 11.152496 11.405014 10.771731 9.808846 28 C 10.425204 11.286945 11.369316 10.643150 9.765641 29 C 9.486691 10.282188 10.249341 9.452862 8.620674 30 C 8.160649 9.013413 9.047868 8.270015 7.368442 31 C 11.785298 12.598901 12.620576 11.874650 11.050511 32 H 4.996986 5.236689 5.481692 5.393048 5.088689 33 H 4.298151 5.445903 6.346174 6.246768 5.237788 34 H 1.083681 2.130347 3.399354 3.891947 3.398388 35 H 3.395872 2.136380 1.090369 2.177309 3.375017 36 H 3.942617 4.850098 4.838328 3.896674 2.685429 37 H 7.281675 8.477214 9.155265 8.798395 7.679470 38 H 9.005213 10.103892 10.584260 10.082775 9.015918 39 H 11.068750 12.059151 12.372431 11.781113 10.805317 40 H 9.903864 10.600110 10.427104 9.566843 8.829153 41 H 7.495784 8.278043 8.197975 7.347321 6.488432 42 H 4.064538 5.016409 5.096466 4.181397 2.928000 43 H 4.457238 5.690921 6.154210 5.497932 4.181110 21 22 23 24 25 21 C 0.000000 22 C 1.380615 0.000000 23 C 3.785320 2.420477 0.000000 24 C 3.523858 2.221510 1.406290 0.000000 25 C 4.803788 3.604088 2.555399 1.470449 0.000000 26 C 6.018245 4.725678 3.018712 2.506289 1.400852 27 C 7.217795 5.983758 4.403115 3.774866 2.419983 28 C 7.414229 6.329550 5.215823 4.262033 2.791806 29 C 6.473671 5.549705 4.970620 3.755007 2.420549 30 C 5.107587 4.166075 3.796313 2.476971 1.401686 31 C 8.794607 7.743771 6.620068 5.691719 4.221516 32 H 6.597387 7.805345 9.841470 10.004357 11.349981 33 H 4.648140 5.271584 6.601838 7.211707 8.656532 34 H 3.875257 4.593624 6.232952 6.575195 7.944365 35 H 6.008633 7.068125 9.154938 8.892813 9.929340 36 H 1.085351 2.089586 4.455280 3.865476 4.925804 37 H 4.832207 3.483875 1.081848 2.240444 2.942066 38 H 6.199117 4.839284 2.712800 2.745968 2.167328 39 H 8.151741 6.871719 5.056615 4.651315 3.403728 40 H 6.957417 6.193364 5.916543 4.623416 3.404960 41 H 4.480749 3.779992 4.071350 2.667556 2.149505 42 H 2.692438 3.885210 6.082876 5.894686 7.091016 43 H 2.770674 3.483231 5.199307 5.378903 6.694333 26 27 28 29 30 26 C 0.000000 27 C 1.385576 0.000000 28 C 2.409289 1.400766 0.000000 29 C 2.792183 2.429402 1.401601 0.000000 30 C 2.418110 2.790973 2.408456 1.384513 0.000000 31 C 3.715527 2.449629 1.429711 2.451194 3.715290 32 H 12.480530 13.732553 13.957246 12.962413 11.632850 33 H 9.499069 10.851583 11.416165 10.733350 9.365409 34 H 8.948740 10.229586 10.607661 9.783152 8.438081 35 H 11.179116 12.205872 12.116238 10.978611 9.831793 36 H 6.250191 7.323670 7.314743 6.225978 4.926330 37 H 2.884125 4.216540 5.264331 5.305065 4.317209 38 H 1.084554 2.129196 3.384686 3.876609 3.409006 39 H 2.147295 1.084349 2.158266 3.411390 3.875308 40 H 3.876702 3.411215 2.158830 1.084535 2.147382 41 H 3.397113 3.875062 3.395023 2.145566 1.084153 42 H 8.285919 9.438405 9.555844 8.545567 7.258648 43 H 7.691905 8.944607 9.312131 8.513197 7.189097 31 32 33 34 35 31 C 0.000000 32 H 15.318103 0.000000 33 H 12.834981 4.164582 0.000000 34 H 11.994158 5.218569 3.847594 0.000000 35 H 13.324128 6.119460 7.326193 4.260974 0.000000 36 H 8.632729 6.782052 5.427168 4.511324 5.823094 37 H 6.595667 10.681042 7.211071 6.981253 10.082724 38 H 4.576898 12.475306 9.221710 8.863253 11.460025 39 H 2.672312 14.614065 11.564113 11.042297 13.175138 40 H 2.674030 13.310223 11.368019 10.300683 11.097397 41 H 4.593815 10.890857 8.944818 7.888176 8.967418 42 H 10.880037 4.586953 3.829689 4.538733 6.134981 43 H 10.687335 5.131716 2.758110 4.516221 7.237105 36 37 38 39 40 36 H 0.000000 37 H 5.534060 0.000000 38 H 6.603149 2.212492 0.000000 39 H 8.323675 4.658112 2.451126 0.000000 40 H 6.552398 6.330475 4.961090 4.305988 0.000000 41 H 4.120530 4.802194 4.303057 4.959408 2.478524 42 H 2.668896 7.057128 8.451366 10.367025 8.890440 43 H 3.316497 6.027595 7.644091 9.760763 9.052598 41 42 43 41 H 0.000000 42 H 6.528486 0.000000 43 H 6.687600 1.783126 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170828 0.0584951 0.0553392 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5118087369 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.005418 -0.002190 0.001342 Rot= 1.000000 0.000029 0.000008 -0.000189 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2936 553. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2837 2591. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10308624 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000093157 0.000049905 0.000020120 2 9 -0.000018852 -0.000055879 0.000000020 3 9 0.000019869 -0.000060594 -0.000115346 4 8 -0.000156633 -0.000173371 0.000219389 5 1 0.000148443 0.000013003 0.000002960 6 7 0.000195870 -0.000098486 -0.000041479 7 7 0.000236756 0.000054129 0.000047996 8 7 -0.000028593 -0.000022399 -0.000114471 9 7 -0.000006000 0.000008982 -0.000112737 10 7 -0.000037664 0.000038717 0.000055319 11 6 -0.000292813 0.000019734 0.000044173 12 6 -0.000066190 0.000025929 -0.000011417 13 6 -0.000089328 0.000017806 0.000022817 14 6 -0.000098719 0.000214668 -0.000033380 15 6 -0.000005666 -0.000082182 0.000027399 16 6 0.000064367 0.000105235 -0.000013068 17 6 -0.000014172 -0.000023735 -0.000088045 18 6 0.000004267 0.000056277 0.000031128 19 6 0.000034061 0.000003632 0.000082879 20 6 -0.000006219 0.000092898 -0.000009621 21 6 0.000061916 -0.000176449 -0.000000007 22 6 0.000062866 -0.000010557 -0.000017518 23 6 0.000071836 0.000040211 -0.000100121 24 6 -0.000039597 -0.000074188 0.000111535 25 6 -0.000010621 0.000039315 0.000019049 26 6 0.000015061 -0.000062233 -0.000043039 27 6 -0.000022447 -0.000007426 0.000101370 28 6 -0.000017919 -0.000004371 -0.000006575 29 6 -0.000013776 0.000078370 0.000012693 30 6 0.000028097 -0.000026552 -0.000013983 31 6 0.000077777 -0.000071857 -0.000081623 32 1 -0.000005159 -0.000011843 0.000014145 33 1 0.000008859 0.000039561 0.000011625 34 1 -0.000013221 0.000025334 0.000009155 35 1 -0.000007103 -0.000024110 0.000003514 36 1 -0.000022151 -0.000012253 -0.000007325 37 1 0.000013734 -0.000007173 -0.000015651 38 1 -0.000012445 0.000035069 0.000017004 39 1 0.000006178 0.000005684 -0.000024147 40 1 0.000009993 -0.000021424 -0.000015162 41 1 -0.000005586 0.000003702 0.000016902 42 1 0.000041155 0.000005674 -0.000003961 43 1 -0.000017072 0.000053246 -0.000002514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292813 RMS 0.000070830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222623 RMS 0.000051267 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -7.35D-06 DEPred=-9.57D-06 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 2.3748D-01 7.8914D-02 Trust test= 7.68D-01 RLast= 2.63D-02 DXMaxT set to 1.41D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00237 0.00780 0.01049 0.01165 0.01197 Eigenvalues --- 0.01292 0.01438 0.01571 0.01680 0.01701 Eigenvalues --- 0.01727 0.01796 0.01833 0.01987 0.02044 Eigenvalues --- 0.02078 0.02078 0.02091 0.02139 0.02147 Eigenvalues --- 0.02158 0.02181 0.02181 0.02207 0.02212 Eigenvalues --- 0.02215 0.02236 0.02255 0.02291 0.02325 Eigenvalues --- 0.02364 0.02452 0.02510 0.02525 0.03023 Eigenvalues --- 0.03623 0.04546 0.05499 0.06784 0.07240 Eigenvalues --- 0.07874 0.08456 0.09386 0.11412 0.12840 Eigenvalues --- 0.15850 0.15988 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16017 0.16052 Eigenvalues --- 0.16098 0.17511 0.20604 0.22013 0.22068 Eigenvalues --- 0.22545 0.22978 0.23473 0.23562 0.23677 Eigenvalues --- 0.23784 0.24017 0.24541 0.24840 0.24981 Eigenvalues --- 0.24998 0.25001 0.25193 0.25691 0.25849 Eigenvalues --- 0.26306 0.27841 0.28254 0.31971 0.34098 Eigenvalues --- 0.34364 0.34536 0.34953 0.35101 0.35303 Eigenvalues --- 0.35366 0.35380 0.35438 0.35524 0.35584 Eigenvalues --- 0.35765 0.35797 0.35877 0.36155 0.37331 Eigenvalues --- 0.39809 0.41019 0.41697 0.42029 0.42463 Eigenvalues --- 0.43385 0.43774 0.44391 0.45525 0.45588 Eigenvalues --- 0.46680 0.46728 0.46863 0.47064 0.48142 Eigenvalues --- 0.48806 0.49871 0.51627 0.52080 0.52386 Eigenvalues --- 0.53564 0.54022 0.54400 0.55857 0.57139 Eigenvalues --- 0.59711 0.63658 1.26755 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-4.03423201D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95193 0.13999 -0.03514 -0.05284 -0.00394 Iteration 1 RMS(Cart)= 0.00195036 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000174 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 3.34376 -0.00007 0.00013 -0.00012 0.00001 3.34377 R2 3.17654 -0.00009 0.00010 -0.00021 -0.00011 3.17643 R3 2.54565 0.00004 -0.00009 0.00005 -0.00005 2.54560 R4 2.59632 -0.00008 0.00013 -0.00028 -0.00015 2.59617 R5 1.82685 -0.00015 0.00009 -0.00031 -0.00023 1.82662 R6 2.65710 0.00015 0.00010 0.00041 0.00051 2.65762 R7 2.56685 0.00005 -0.00003 0.00014 0.00011 2.56696 R8 2.49460 0.00001 -0.00000 -0.00013 -0.00014 2.49446 R9 2.55208 -0.00003 0.00008 -0.00018 -0.00010 2.55197 R10 2.49435 -0.00002 -0.00000 -0.00005 -0.00005 2.49430 R11 2.54323 -0.00002 0.00003 0.00001 0.00005 2.54328 R12 2.72175 0.00005 -0.00008 0.00010 0.00002 2.72177 R13 2.53621 -0.00002 0.00000 -0.00007 -0.00006 2.53614 R14 2.52404 0.00011 -0.00012 0.00031 0.00019 2.52424 R15 2.19589 0.00007 -0.00002 0.00007 0.00005 2.19594 R16 2.04432 -0.00002 0.00003 -0.00011 -0.00008 2.04424 R17 2.04158 -0.00003 0.00003 -0.00011 -0.00008 2.04150 R18 2.92613 0.00001 -0.00001 0.00000 -0.00000 2.92612 R19 2.05573 0.00002 0.00003 -0.00005 -0.00002 2.05571 R20 2.06492 -0.00004 0.00003 -0.00014 -0.00011 2.06481 R21 2.95120 0.00003 -0.00036 0.00029 -0.00007 2.95114 R22 2.79296 -0.00015 0.00012 -0.00027 -0.00016 2.79280 R23 2.64226 -0.00005 0.00003 -0.00016 -0.00013 2.64213 R24 2.63715 0.00003 -0.00007 0.00017 0.00011 2.63725 R25 2.62006 0.00000 0.00003 -0.00002 0.00001 2.62007 R26 2.04786 -0.00002 0.00003 -0.00007 -0.00004 2.04782 R27 2.63735 0.00004 -0.00003 0.00023 0.00020 2.63754 R28 2.61869 0.00004 -0.00004 -0.00000 -0.00004 2.61865 R29 2.06050 -0.00001 0.00001 -0.00005 -0.00004 2.06046 R30 2.58848 -0.00005 -0.00003 -0.00018 -0.00021 2.58826 R31 2.60898 -0.00007 -0.00012 0.00004 -0.00008 2.60891 R32 2.05102 -0.00001 0.00001 -0.00001 -0.00000 2.05102 R33 2.65750 -0.00001 0.00003 -0.00012 -0.00009 2.65741 R34 2.04440 -0.00000 0.00000 -0.00003 -0.00002 2.04438 R35 2.77875 0.00003 -0.00002 0.00015 0.00013 2.77887 R36 2.64723 0.00003 -0.00003 0.00010 0.00007 2.64730 R37 2.64880 -0.00001 0.00001 0.00004 0.00005 2.64885 R38 2.61836 0.00004 -0.00002 0.00005 0.00002 2.61838 R39 2.04951 -0.00004 0.00004 -0.00014 -0.00010 2.04941 R40 2.64706 -0.00001 -0.00000 0.00003 0.00003 2.64710 R41 2.04912 -0.00002 0.00002 -0.00008 -0.00005 2.04907 R42 2.64864 0.00003 -0.00001 0.00008 0.00007 2.64871 R43 2.70176 -0.00005 0.00002 -0.00016 -0.00014 2.70162 R44 2.61635 0.00001 -0.00001 -0.00003 -0.00005 2.61631 R45 2.04947 -0.00002 0.00003 -0.00007 -0.00005 2.04942 R46 2.04875 -0.00001 0.00001 -0.00005 -0.00004 2.04871 A1 1.55435 0.00002 -0.00010 0.00009 -0.00001 1.55434 A2 1.90730 0.00003 -0.00021 0.00037 0.00016 1.90746 A3 1.78768 -0.00009 0.00024 -0.00067 -0.00043 1.78725 A4 1.78588 -0.00005 0.00027 -0.00070 -0.00043 1.78545 A5 1.91611 0.00003 -0.00016 0.00035 0.00019 1.91630 A6 2.11306 -0.00001 0.00004 -0.00021 -0.00017 2.11289 A7 2.25326 -0.00003 0.00012 -0.00013 -0.00001 2.25326 A8 1.95682 -0.00001 -0.00006 0.00012 0.00006 1.95688 A9 2.01009 0.00007 -0.00030 0.00083 0.00053 2.01062 A10 2.15166 -0.00004 0.00014 -0.00041 -0.00027 2.15139 A11 2.12142 -0.00003 0.00015 -0.00043 -0.00027 2.12114 A12 1.92499 0.00003 -0.00005 0.00020 0.00015 1.92514 A13 2.21675 0.00001 0.00001 0.00004 0.00005 2.21679 A14 2.14145 -0.00005 0.00004 -0.00023 -0.00019 2.14125 A15 1.95342 0.00005 0.00000 0.00011 0.00011 1.95353 A16 1.87919 -0.00003 0.00002 -0.00005 -0.00003 1.87916 A17 1.90889 0.00000 0.00002 0.00004 0.00007 1.90896 A18 1.92211 0.00002 -0.00007 0.00025 0.00018 1.92228 A19 1.88528 -0.00002 -0.00008 -0.00001 -0.00009 1.88519 A20 1.91495 -0.00001 0.00011 -0.00035 -0.00024 1.91471 A21 1.83676 0.00008 0.00007 -0.00001 0.00006 1.83681 A22 1.95619 0.00010 0.00007 0.00075 0.00082 1.95701 A23 1.95798 -0.00021 -0.00027 -0.00076 -0.00103 1.95695 A24 1.93371 -0.00014 0.00008 -0.00009 -0.00001 1.93370 A25 1.93461 0.00003 0.00010 -0.00022 -0.00012 1.93449 A26 1.84671 0.00012 -0.00004 0.00030 0.00026 1.84697 A27 2.09239 0.00007 0.00027 0.00027 0.00053 2.09292 A28 2.12952 -0.00003 -0.00027 -0.00013 -0.00041 2.12911 A29 2.05996 -0.00005 0.00000 -0.00015 -0.00015 2.05981 A30 2.07155 0.00007 -0.00008 0.00030 0.00022 2.07177 A31 2.13895 -0.00003 0.00012 -0.00015 -0.00003 2.13892 A32 2.07119 -0.00004 -0.00007 -0.00010 -0.00017 2.07101 A33 2.06366 -0.00003 0.00004 -0.00016 -0.00012 2.06354 A34 2.08951 0.00008 -0.00010 0.00038 0.00028 2.08979 A35 2.12897 -0.00005 0.00007 -0.00027 -0.00019 2.12878 A36 2.08194 0.00000 -0.00002 -0.00007 -0.00009 2.08185 A37 2.05897 -0.00002 0.00004 -0.00010 -0.00006 2.05891 A38 2.14108 0.00002 -0.00001 0.00017 0.00016 2.14123 A39 2.06600 -0.00001 -0.00001 0.00017 0.00016 2.06616 A40 2.04356 -0.00004 -0.00017 0.00003 -0.00014 2.04342 A41 2.08482 0.00000 0.00013 0.00001 0.00014 2.08496 A42 2.15422 0.00003 0.00006 -0.00008 -0.00003 2.15419 A43 2.22822 -0.00022 -0.00030 -0.00002 -0.00032 2.22790 A44 2.04202 0.00011 0.00011 -0.00002 0.00009 2.04211 A45 2.01293 0.00011 0.00020 0.00004 0.00023 2.01316 A46 1.96806 0.00002 0.00008 -0.00011 -0.00004 1.96802 A47 2.19038 -0.00013 -0.00016 0.00000 -0.00016 2.19022 A48 2.12336 0.00012 0.00010 0.00014 0.00023 2.12359 A49 1.95023 0.00004 0.00001 0.00012 0.00013 1.95036 A50 2.09965 -0.00004 0.00008 -0.00020 -0.00012 2.09952 A51 2.23328 -0.00000 -0.00009 0.00008 -0.00001 2.23327 A52 1.99527 -0.00006 0.00007 -0.00022 -0.00015 1.99512 A53 2.10087 0.00004 -0.00005 0.00016 0.00011 2.10098 A54 2.18699 0.00002 -0.00002 0.00006 0.00004 2.18703 A55 2.12180 -0.00001 0.00005 -0.00008 -0.00002 2.12178 A56 2.07971 0.00000 -0.00002 0.00004 0.00002 2.07972 A57 2.08168 0.00001 -0.00003 0.00004 0.00001 2.08168 A58 2.10428 -0.00000 0.00002 -0.00001 0.00001 2.10428 A59 2.10942 0.00001 -0.00003 0.00011 0.00008 2.10950 A60 2.06947 -0.00001 0.00001 -0.00010 -0.00009 2.06938 A61 2.08900 -0.00002 0.00004 -0.00012 -0.00008 2.08892 A62 2.09932 -0.00000 0.00002 -0.00006 -0.00003 2.09929 A63 2.09486 0.00002 -0.00007 0.00018 0.00011 2.09497 A64 2.09794 0.00003 -0.00008 0.00019 0.00011 2.09805 A65 2.09203 -0.00003 0.00002 -0.00010 -0.00008 2.09194 A66 2.09322 -0.00000 0.00006 -0.00009 -0.00003 2.09319 A67 2.08809 -0.00002 0.00006 -0.00014 -0.00008 2.08801 A68 2.09430 0.00002 -0.00007 0.00019 0.00011 2.09442 A69 2.10079 -0.00000 0.00002 -0.00005 -0.00003 2.10076 A70 2.10538 0.00001 -0.00001 0.00005 0.00004 2.10542 A71 2.07950 0.00001 -0.00006 0.00011 0.00005 2.07955 A72 2.09831 -0.00002 0.00007 -0.00016 -0.00009 2.09822 A73 3.14145 0.00004 0.00100 -0.00031 0.00068 3.14213 A74 3.14192 -0.00004 -0.00008 -0.00148 -0.00156 3.14036 D1 -0.00576 -0.00003 0.00016 -0.00177 -0.00160 -0.00736 D2 3.07964 -0.00000 0.00036 -0.00124 -0.00088 3.07877 D3 0.00084 0.00003 -0.00013 0.00152 0.00139 0.00223 D4 3.13497 0.00002 -0.00010 0.00073 0.00063 3.13560 D5 -2.87061 0.00002 0.00028 0.00113 0.00140 -2.86921 D6 -0.76745 -0.00004 0.00046 0.00143 0.00189 -0.76556 D7 1.30733 0.00004 0.00027 0.00182 0.00208 1.30941 D8 0.00047 0.00012 0.00038 0.00246 0.00284 0.00331 D9 3.13611 -0.00000 -0.00012 0.00009 -0.00003 3.13608 D10 -0.00420 -0.00006 -0.00015 -0.00127 -0.00142 -0.00562 D11 3.13822 -0.00003 -0.00026 -0.00036 -0.00061 3.13761 D12 -0.00579 0.00008 0.00032 0.00159 0.00191 -0.00388 D13 -3.10932 0.00007 0.00028 0.00126 0.00154 -3.10778 D14 0.00330 -0.00013 -0.00044 -0.00255 -0.00299 0.00031 D15 -3.13245 -0.00000 0.00005 -0.00022 -0.00017 -3.13262 D16 0.00661 -0.00001 -0.00011 -0.00018 -0.00029 0.00632 D17 -3.13577 -0.00004 -0.00001 -0.00105 -0.00106 -3.13683 D18 3.10620 0.00001 -0.00007 0.00018 0.00011 3.10631 D19 -0.03619 -0.00002 0.00004 -0.00069 -0.00065 -0.03684 D20 1.78084 0.00002 -0.00001 0.00050 0.00049 1.78133 D21 -0.33392 -0.00001 0.00006 0.00016 0.00022 -0.33370 D22 -2.41378 0.00002 -0.00010 0.00059 0.00049 -2.41328 D23 -1.31461 0.00000 -0.00006 0.00010 0.00004 -1.31457 D24 2.85382 -0.00003 0.00001 -0.00024 -0.00023 2.85359 D25 0.77397 0.00001 -0.00015 0.00019 0.00004 0.77401 D26 0.00926 0.00003 -0.00015 0.00151 0.00136 0.01062 D27 -3.07859 0.00001 -0.00033 0.00101 0.00068 -3.07791 D28 -0.00875 -0.00001 0.00005 -0.00034 -0.00029 -0.00904 D29 -3.13996 -0.00001 0.00007 -0.00071 -0.00064 -3.14060 D30 1.14787 0.00009 -0.00050 0.00067 0.00016 1.14803 D31 -0.97003 -0.00000 -0.00067 -0.00018 -0.00086 -0.97089 D32 -3.01478 -0.00009 -0.00074 -0.00037 -0.00110 -3.01588 D33 -3.04556 0.00009 -0.00052 0.00084 0.00032 -3.04524 D34 1.11973 -0.00000 -0.00069 -0.00001 -0.00070 1.11903 D35 -0.92502 -0.00009 -0.00075 -0.00019 -0.00095 -0.92597 D36 -0.95451 0.00008 -0.00048 0.00055 0.00007 -0.95444 D37 -3.07241 -0.00002 -0.00065 -0.00030 -0.00095 -3.07336 D38 1.16603 -0.00011 -0.00071 -0.00048 -0.00119 1.16483 D39 -0.04378 -0.00004 -0.00051 0.00004 -0.00048 -0.04426 D40 -3.12915 -0.00001 -0.00039 0.00036 -0.00004 -3.12918 D41 2.00214 0.00004 -0.00033 0.00045 0.00012 2.00226 D42 -1.08322 0.00006 -0.00021 0.00076 0.00056 -1.08267 D43 -2.18305 0.00008 -0.00019 0.00032 0.00013 -2.18293 D44 1.01477 0.00010 -0.00007 0.00064 0.00057 1.01533 D45 0.10538 -0.00005 -0.00047 -0.00065 -0.00111 0.10427 D46 -3.03086 -0.00004 -0.00023 -0.00073 -0.00096 -3.03182 D47 -1.94227 -0.00005 -0.00044 -0.00001 -0.00045 -1.94272 D48 1.20467 -0.00004 -0.00021 -0.00009 -0.00030 1.20437 D49 2.24351 0.00003 -0.00057 0.00003 -0.00054 2.24298 D50 -0.89273 0.00004 -0.00034 -0.00005 -0.00038 -0.89311 D51 -3.10871 -0.00001 0.00012 -0.00037 -0.00025 -3.10896 D52 -0.02674 0.00001 -0.00036 0.00054 0.00018 -0.02656 D53 -0.02113 -0.00003 -0.00000 -0.00068 -0.00068 -0.02181 D54 3.06084 -0.00001 -0.00049 0.00023 -0.00025 3.06059 D55 0.05036 0.00007 -0.00069 0.00221 0.00152 0.05187 D56 -3.12825 0.00002 -0.00020 0.00070 0.00051 -3.12775 D57 -3.03601 0.00009 -0.00058 0.00250 0.00193 -3.03408 D58 0.06857 0.00004 -0.00009 0.00100 0.00092 0.06948 D59 3.13773 0.00002 -0.00012 0.00085 0.00074 3.13847 D60 -0.05296 -0.00000 0.00017 -0.00028 -0.00011 -0.05308 D61 0.05341 -0.00000 0.00034 -0.00002 0.00032 0.05373 D62 -3.13728 -0.00002 0.00063 -0.00116 -0.00053 -3.13781 D63 -3.10846 0.00000 0.00005 -0.00018 -0.00014 -3.10859 D64 0.08427 -0.00001 -0.00001 -0.00027 -0.00028 0.08399 D65 0.08295 0.00003 -0.00024 0.00098 0.00074 0.08368 D66 -3.00751 0.00001 -0.00030 0.00089 0.00059 -3.00692 D67 -0.03607 -0.00002 0.00015 -0.00069 -0.00053 -0.03661 D68 3.05187 -0.00001 0.00021 -0.00060 -0.00039 3.05148 D69 3.06434 -0.00007 0.00051 -0.00185 -0.00134 3.06300 D70 -0.03940 -0.00001 0.00001 -0.00031 -0.00030 -0.03970 D71 0.08197 -0.00005 -0.00035 -0.00090 -0.00125 0.08072 D72 -3.12051 -0.00002 -0.00013 -0.00033 -0.00047 -3.12097 D73 -3.06490 -0.00006 -0.00058 -0.00082 -0.00140 -3.06629 D74 0.01581 -0.00003 -0.00036 -0.00025 -0.00062 0.01519 D75 0.00430 -0.00002 0.00008 -0.00104 -0.00096 0.00333 D76 3.13490 -0.00001 0.00006 -0.00064 -0.00058 3.13432 D77 -3.12913 -0.00000 0.00004 -0.00017 -0.00013 -3.12926 D78 0.00148 0.00000 0.00002 0.00023 0.00025 0.00173 D79 -3.06500 -0.00001 -0.00022 -0.00096 -0.00118 -3.06618 D80 0.07662 -0.00001 -0.00020 -0.00104 -0.00124 0.07538 D81 0.08820 -0.00002 -0.00020 -0.00138 -0.00158 0.08662 D82 -3.05337 -0.00002 -0.00018 -0.00146 -0.00164 -3.05501 D83 -3.13863 -0.00000 0.00003 -0.00007 -0.00005 -3.13868 D84 0.00933 -0.00000 0.00004 -0.00019 -0.00015 0.00918 D85 0.00293 -0.00000 0.00000 0.00001 0.00001 0.00294 D86 -3.13229 -0.00000 0.00001 -0.00011 -0.00010 -3.13239 D87 3.13892 0.00000 -0.00003 0.00008 0.00006 3.13898 D88 -0.00131 0.00000 -0.00005 0.00012 0.00008 -0.00123 D89 -0.00265 0.00000 -0.00000 0.00000 -0.00000 -0.00265 D90 3.14031 0.00000 -0.00002 0.00004 0.00002 3.14033 D91 -0.00103 -0.00000 0.00000 -0.00003 -0.00002 -0.00106 D92 -3.14066 -0.00000 0.00001 -0.00004 -0.00003 -3.14069 D93 3.13433 0.00000 -0.00001 0.00008 0.00008 3.13441 D94 -0.00529 0.00000 -0.00000 0.00007 0.00007 -0.00522 D95 -0.00119 0.00000 -0.00000 0.00004 0.00003 -0.00115 D96 3.14103 0.00000 -0.00001 0.00007 0.00007 3.14109 D97 3.13845 0.00000 -0.00001 0.00005 0.00004 3.13848 D98 -0.00253 0.00000 -0.00001 0.00008 0.00007 -0.00245 D99 0.00147 -0.00000 0.00000 -0.00002 -0.00002 0.00145 D100 -3.14107 0.00000 0.00001 0.00002 0.00003 -3.14105 D101 -3.14075 -0.00000 0.00000 -0.00006 -0.00006 -3.14080 D102 -0.00010 -0.00000 0.00001 -0.00002 -0.00001 -0.00011 D103 0.00046 0.00000 0.00000 0.00001 0.00001 0.00047 D104 3.14067 0.00000 0.00002 -0.00003 -0.00001 3.14066 D105 -3.14018 -0.00000 -0.00000 -0.00004 -0.00004 -3.14022 D106 0.00004 -0.00000 0.00002 -0.00008 -0.00006 -0.00003 Item Value Threshold Converged? Maximum Force 0.000223 0.000002 NO RMS Force 0.000051 0.000001 NO Maximum Displacement 0.007797 0.000006 NO RMS Displacement 0.001951 0.000004 NO Predicted change in Energy=-2.014949D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189160 5.357812 7.720794 2 9 0 -0.340152 7.431590 1.454839 3 9 0 2.953911 10.149951 4.818267 4 8 0 2.718110 5.926354 5.045709 5 1 0 1.772638 5.736457 4.979764 6 7 0 5.157837 6.080313 1.637548 7 7 0 4.909105 8.143086 2.530474 8 7 0 4.743308 7.192603 3.475355 9 7 0 1.877411 7.728726 8.746000 10 7 0 -0.096288 9.142935 15.947518 11 6 0 5.154996 7.425699 1.450147 12 6 0 4.890089 5.972937 2.925652 13 6 0 4.409151 7.543462 4.831708 14 6 0 2.907559 7.317060 5.134405 15 6 0 2.013576 8.098420 4.119962 16 6 0 1.195534 7.398234 3.228116 17 6 0 0.441858 8.115921 2.312021 18 6 0 0.429570 9.511515 2.297003 19 6 0 1.266786 10.205940 3.155540 20 6 0 2.048662 9.490170 4.022882 21 6 0 2.555409 7.842722 6.470002 22 6 0 2.198060 7.122570 7.592350 23 6 0 1.762251 5.505533 9.339845 24 6 0 1.639137 6.852260 9.725444 25 6 0 1.270071 7.321175 11.069442 26 6 0 1.101891 6.429555 12.136782 27 6 0 0.750511 6.893844 13.394089 28 6 0 0.563230 8.266803 13.599277 29 6 0 0.731555 9.167790 12.538866 30 6 0 1.082405 8.693210 11.286473 31 6 0 0.200043 8.749837 14.894900 32 1 0 5.346892 7.891884 0.493034 33 1 0 4.795139 5.060572 3.496313 34 1 0 1.168091 6.315623 3.189164 35 1 0 -0.281028 10.009538 1.636790 36 1 0 2.571241 8.920710 6.595216 37 1 0 1.609634 4.623021 9.946684 38 1 0 1.248902 5.363816 11.999914 39 1 0 0.622367 6.199655 14.217154 40 1 0 0.586202 10.230116 12.701636 41 1 0 1.214224 9.381564 10.459348 42 1 0 4.666302 8.590743 4.974744 43 1 0 4.989654 6.924269 5.519822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.068251 0.000000 3 F 5.654565 5.436265 0.000000 4 O 2.785517 4.951066 4.236284 0.000000 5 H 2.798234 4.445498 4.571697 0.966606 0.000000 6 N 6.807417 5.664557 5.615711 4.194226 4.769508 7 N 6.488087 5.405360 3.617221 4.005093 4.650625 8 N 5.283359 5.475506 3.708269 2.858466 3.634349 9 N 2.601820 7.626723 4.737960 4.200889 4.262001 10 N 9.339669 14.595408 11.583524 11.709683 11.635662 11 C 7.238325 5.495152 4.859069 4.595053 5.172241 12 C 5.537760 5.625511 4.977772 3.035507 3.740829 13 C 4.248793 5.828519 2.985244 2.349565 3.199748 14 C 3.323275 4.909170 2.850853 1.406350 1.951990 15 C 4.528549 3.617675 2.362337 2.463990 2.525110 16 C 5.033366 2.346051 3.632136 2.790755 2.482503 17 C 6.317837 1.347074 4.090104 4.177150 3.814404 18 C 7.054567 2.372298 3.624454 5.064206 4.822043 19 C 6.722847 3.629277 2.369428 4.898361 4.853861 20 C 5.547132 4.066820 1.373835 3.767641 3.883578 21 C 2.805958 5.805615 2.865368 2.393230 2.696275 22 C 1.769448 6.648839 4.175151 2.861252 2.987960 23 C 1.680893 8.384696 6.590549 4.419317 4.366205 24 C 2.560180 8.523856 6.056714 4.890951 4.876917 25 C 3.989105 9.749133 7.065017 6.350409 6.312534 26 C 4.672445 10.825316 8.416174 7.290315 7.221718 27 C 6.051064 12.001017 9.434084 8.631508 8.554833 28 C 6.757399 12.206599 9.293425 9.126047 9.064289 29 C 6.313031 11.270253 8.093896 8.402422 8.366477 30 C 5.006381 10.013809 6.889290 7.019840 6.999528 31 C 8.181089 13.515355 10.539575 10.550795 10.481577 32 H 8.284522 5.786139 5.434415 5.612545 6.127961 33 H 4.972496 6.013365 5.571307 2.732079 3.434087 34 H 4.742959 2.555007 4.532681 2.449663 1.976653 35 H 8.047080 2.585037 4.539421 6.106386 5.801055 36 H 3.755949 6.092385 2.194315 3.374716 3.658814 37 H 2.414613 9.154297 7.658635 5.191045 5.092800 38 H 4.381209 10.862753 8.797170 7.129936 7.049516 39 H 6.735446 12.857713 10.458490 9.411813 9.320250 40 H 7.149658 11.626707 8.231645 9.037733 9.012653 41 H 4.963946 9.343428 5.953043 6.596031 6.604883 42 H 4.912114 6.228799 2.321184 3.301432 4.064513 43 H 3.891122 6.722223 3.878331 2.525970 3.471563 6 7 8 9 10 6 N 0.000000 7 N 2.261463 0.000000 8 N 2.187820 1.350447 0.000000 9 N 8.000534 6.927888 6.023330 0.000000 10 N 15.548657 14.355164 13.519629 7.599825 0.000000 11 C 1.358378 1.319929 2.079732 8.003990 15.514466 12 C 1.320011 2.205918 1.345846 6.784945 14.299715 13 C 3.592213 2.430058 1.440298 4.665374 12.100352 14 C 4.338353 3.386586 2.477482 3.778133 11.370151 15 C 4.485701 3.303416 2.947450 4.642784 12.059586 16 C 4.468407 3.851250 3.562319 5.569670 12.903332 17 C 5.180644 4.472668 4.550642 6.603546 13.684705 18 C 5.879161 4.689706 5.037282 6.845739 13.665611 19 C 5.870721 4.232323 4.611799 6.145136 12.908241 20 C 5.194604 3.496291 3.583255 5.043794 12.120987 21 C 5.764661 4.598911 3.765298 2.377571 9.927002 22 C 6.730991 5.832136 4.840749 1.342069 8.896895 23 C 8.437165 7.951536 6.791551 2.304019 7.768282 24 C 8.853881 8.007903 6.986797 1.335768 6.853693 25 C 10.276919 9.318373 8.351651 2.435845 5.383435 26 C 11.260843 10.474361 9.426691 3.713042 4.829055 27 C 12.581836 11.699259 10.696400 4.855066 3.506491 28 C 12.999004 11.892029 11.005488 5.056767 2.591680 29 C 12.164013 10.893569 10.106570 4.215415 3.507827 30 C 10.795282 9.571509 8.756004 2.831301 4.828759 31 C 14.403592 13.244714 12.388392 6.454859 1.162042 32 H 2.151150 2.099029 3.122106 8.954070 16.432724 33 H 2.150914 3.232294 2.132764 6.572016 13.986574 34 H 4.287301 4.215291 3.692313 5.777406 13.128898 35 H 6.709699 5.587468 6.046437 7.771861 14.338134 36 H 6.271906 4.753150 4.175855 2.555015 9.727829 37 H 9.151786 8.847459 7.635494 3.340471 7.703882 38 H 11.098278 10.525765 9.392734 4.071337 5.628042 39 H 13.372778 12.598870 11.547915 5.817793 3.489057 40 H 12.670231 11.247032 10.565618 4.855021 3.490489 41 H 10.211488 8.834762 8.125401 2.471285 5.647513 42 H 4.204847 2.496759 2.051559 4.769000 11.974513 43 H 3.976506 3.229273 2.076665 4.554276 11.812118 11 12 13 14 15 11 C 0.000000 12 C 2.087536 0.000000 13 C 3.464839 2.516128 0.000000 14 C 4.317005 3.258172 1.548439 0.000000 15 C 4.177198 3.770727 2.559949 1.561674 0.000000 16 C 4.340422 3.971485 3.594431 2.563505 1.398157 17 C 4.840754 4.975509 4.734548 3.831933 2.395674 18 C 5.234257 5.728260 5.112243 4.359692 2.798051 19 C 5.075064 5.576691 4.446660 3.866998 2.435045 20 C 4.531039 4.652800 3.164771 2.587585 1.395573 21 C 5.668395 4.637806 2.491971 1.477886 2.425212 22 C 6.823636 5.508788 3.561912 2.565679 3.611620 23 C 8.800289 7.151483 5.610930 4.720073 5.833816 24 C 9.009474 7.588087 5.665632 4.785663 5.754524 25 C 10.374699 9.013522 6.986598 6.156788 7.032224 26 C 11.472756 9.970149 8.095855 7.285697 8.239277 27 C 12.741276 11.294793 9.333918 8.547183 9.436936 28 C 13.015112 11.743501 9.601281 8.834701 9.591104 29 C 12.064882 10.950542 8.692723 7.936386 8.582836 30 C 10.721282 9.581319 7.352084 6.562996 7.251188 31 C 14.389798 13.151829 10.974505 10.229895 10.945891 32 H 1.081767 3.131878 4.452511 5.274761 4.930341 33 H 3.148034 1.080315 2.845525 3.367201 4.165880 34 H 4.489082 3.747018 3.835363 2.795101 2.181649 35 H 6.021745 6.685489 6.187634 5.445167 3.883777 36 H 5.948326 5.247106 2.895632 2.195170 2.667214 37 H 9.623707 7.866292 6.521445 5.665728 6.796488 38 H 11.437067 9.796505 8.131495 7.328132 8.375944 39 H 13.603101 12.073229 10.209414 9.432233 10.367934 40 H 12.463331 11.498560 9.152530 8.434309 8.956933 41 H 10.026005 9.049160 6.727295 5.956893 6.517149 42 H 3.744186 3.331931 1.087834 2.177370 2.830193 43 H 4.103782 2.764898 1.092650 2.153590 3.492174 16 17 18 19 20 16 C 0.000000 17 C 1.386483 0.000000 18 C 2.433029 1.395728 0.000000 19 C 2.809548 2.400043 1.385728 0.000000 20 C 2.394928 2.719821 2.366553 1.369650 0.000000 21 C 3.543537 4.672317 4.971718 4.269778 2.993204 22 C 4.486378 5.652687 6.072505 5.482676 4.285902 23 C 6.423139 7.612351 8.211307 7.783634 6.650523 24 C 6.535299 7.615061 7.982256 7.385760 6.296466 25 C 7.842058 8.832325 9.080732 8.423285 7.413821 26 C 8.961665 9.990266 10.333041 9.744280 8.723481 27 C 10.188202 11.153518 11.406161 10.773320 9.810486 28 C 10.426658 11.288917 11.371392 10.645511 9.767829 29 C 9.488765 10.284878 10.252077 9.455741 8.623264 30 C 8.162529 9.015783 9.050214 8.272510 7.370790 31 C 11.786928 12.601158 12.622989 11.877322 11.052885 32 H 4.995812 5.236246 5.482478 5.393612 5.088484 33 H 4.300436 5.448740 6.348814 6.248217 5.238487 34 H 1.083658 2.130227 3.399278 3.891714 3.398270 35 H 3.395801 2.136419 1.090348 2.177362 3.375002 36 H 3.943078 4.850538 4.838433 3.896767 2.685940 37 H 7.280964 8.476564 9.154646 8.798078 7.679408 38 H 9.004784 10.103498 10.584006 10.083127 9.016621 39 H 11.069058 12.059720 12.373179 11.782398 10.806710 40 H 9.906483 10.603525 10.430594 9.570357 8.832161 41 H 7.498310 8.281143 8.201002 7.350372 6.491238 42 H 4.064359 5.016122 5.095882 4.180320 2.926952 43 H 4.457791 5.691438 6.154248 5.497175 4.180204 21 22 23 24 25 21 C 0.000000 22 C 1.380574 0.000000 23 C 3.785176 2.420429 0.000000 24 C 3.523985 2.221610 1.406242 0.000000 25 C 4.804056 3.604271 2.555445 1.470517 0.000000 26 C 6.018485 4.725856 3.018733 2.506365 1.400888 27 C 7.218103 5.983969 4.403171 3.774963 2.420029 28 C 7.414526 6.329701 5.215844 4.262053 2.791757 29 C 6.474053 5.549917 4.970733 3.755093 2.420577 30 C 5.107981 4.166310 3.796424 2.477066 1.401713 31 C 8.794858 7.743856 6.620018 5.691667 4.221394 32 H 6.596889 7.804312 9.839228 10.003283 11.349299 33 H 4.647534 5.270121 6.598732 7.209200 8.653826 34 H 3.875639 4.593479 6.232187 6.575167 7.944829 35 H 6.008361 7.067472 9.154131 8.892793 9.930162 36 H 1.085351 2.089701 4.455434 3.865958 4.926485 37 H 4.832006 3.483802 1.081837 2.240385 2.942095 38 H 6.199344 4.839497 2.712854 2.746082 2.167368 39 H 8.151974 6.871870 5.056607 4.651362 3.403736 40 H 6.957779 6.193523 5.916622 4.623451 3.404948 41 H 4.481260 3.780299 4.071515 2.667685 2.149543 42 H 2.692805 3.885822 6.083268 5.895354 7.091652 43 H 2.769827 3.482483 5.198223 5.377583 6.692616 26 27 28 29 30 26 C 0.000000 27 C 1.385587 0.000000 28 C 2.409259 1.400783 0.000000 29 C 2.792266 2.429526 1.401636 0.000000 30 C 2.418168 2.791042 2.408408 1.384489 0.000000 31 C 3.715408 2.449523 1.429638 2.451140 3.715174 32 H 12.479396 13.731716 13.956991 12.962690 11.632983 33 H 9.495889 10.848312 11.413100 10.730783 9.363068 34 H 8.948589 10.229820 10.608648 9.784802 8.439590 35 H 11.179382 12.206789 12.118209 10.981308 9.834025 36 H 6.250904 7.324474 7.315503 6.226754 4.927097 37 H 2.884077 4.216554 5.264366 5.305219 4.317342 38 H 1.084502 2.129109 3.384589 3.876640 3.409045 39 H 2.147264 1.084322 2.158325 3.411509 3.875350 40 H 3.876759 3.411335 2.158909 1.084509 2.147320 41 H 3.397170 3.875112 3.394944 2.145476 1.084133 42 H 8.286770 9.439187 9.556292 8.545827 7.258977 43 H 7.690488 8.942893 9.309845 8.510685 7.186794 31 32 33 34 35 31 C 0.000000 32 H 15.317960 0.000000 33 H 12.831733 4.164186 0.000000 34 H 11.995281 5.216905 3.850321 0.000000 35 H 13.326506 6.120958 7.329227 4.260847 0.000000 36 H 8.633455 6.782282 5.426747 4.511817 5.822969 37 H 6.595635 10.678205 7.207369 6.980254 10.081841 38 H 4.576701 12.473690 9.218404 8.862380 11.459396 39 H 2.672289 14.612879 11.560534 11.042093 13.175617 40 H 2.674089 13.310953 11.365619 10.302862 11.100971 41 H 4.593666 10.891534 8.943029 7.890354 8.970376 42 H 10.880362 4.586647 3.829421 4.538937 6.134410 43 H 10.684810 5.131520 2.757860 4.517384 7.237189 36 37 38 39 40 36 H 0.000000 37 H 5.534181 0.000000 38 H 6.603851 2.212387 0.000000 39 H 8.324433 4.658045 2.450985 0.000000 40 H 6.553113 6.330615 4.961095 4.306126 0.000000 41 H 4.121334 4.802385 4.303121 4.959430 2.478368 42 H 2.669099 7.057352 8.452497 10.367876 8.890423 43 H 3.315263 6.026390 7.643287 9.759192 9.049722 41 42 43 41 H 0.000000 42 H 6.528638 0.000000 43 H 6.685139 1.782920 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170501 0.0584910 0.0553397 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5271737030 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.001471 0.000466 -0.000446 Rot= 1.000000 -0.000004 0.000001 0.000045 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2695. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 2617 2485. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3018. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1764 1227. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10308760 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000063213 0.000030568 0.000077879 2 9 0.000000641 -0.000026365 -0.000034213 3 9 -0.000018847 -0.000004816 -0.000030292 4 8 -0.000043850 0.000002564 0.000023603 5 1 0.000019794 0.000013007 -0.000042768 6 7 -0.000133375 0.000071094 -0.000074193 7 7 -0.000132930 -0.000126676 -0.000089303 8 7 0.000050231 -0.000046736 0.000073980 9 7 0.000035124 0.000018208 -0.000006033 10 7 0.000033076 -0.000000696 0.000027345 11 6 0.000215912 0.000105315 -0.000122533 12 6 0.000000734 0.000016429 0.000145705 13 6 -0.000039497 -0.000035914 0.000037585 14 6 -0.000058431 0.000062292 0.000025002 15 6 0.000047398 -0.000075331 0.000020886 16 6 0.000033249 0.000033727 0.000018495 17 6 -0.000033633 0.000045414 0.000002858 18 6 0.000002250 -0.000042492 0.000006699 19 6 -0.000010656 0.000045949 0.000037749 20 6 0.000061865 0.000013407 -0.000037506 21 6 0.000000002 -0.000053373 -0.000020002 22 6 -0.000055464 -0.000041152 -0.000015723 23 6 -0.000045989 0.000001904 -0.000092883 24 6 0.000015277 0.000002510 0.000076417 25 6 0.000004028 0.000030482 -0.000006974 26 6 0.000004237 -0.000014560 -0.000049809 27 6 -0.000005081 0.000032402 0.000042648 28 6 0.000037917 -0.000033566 -0.000005657 29 6 -0.000008400 0.000025151 0.000034023 30 6 0.000023238 -0.000055167 -0.000029980 31 6 -0.000061233 0.000012610 -0.000028869 32 1 0.000000988 0.000000646 -0.000024176 33 1 -0.000000780 0.000008369 0.000023809 34 1 -0.000011882 -0.000010312 0.000027797 35 1 -0.000011583 -0.000006725 -0.000003109 36 1 -0.000003673 -0.000005344 0.000015179 37 1 0.000001126 -0.000012651 -0.000007487 38 1 -0.000006316 0.000003249 0.000001450 39 1 0.000004017 0.000002674 -0.000004669 40 1 0.000006185 -0.000008031 -0.000000978 41 1 0.000000171 0.000006067 -0.000000718 42 1 0.000014740 0.000003299 -0.000008216 43 1 0.000006207 0.000012573 0.000016982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215912 RMS 0.000046878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155611 RMS 0.000030454 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -1.36D-06 DEPred=-2.01D-06 R= 6.76D-01 TightC=F SS= 1.41D+00 RLast= 9.43D-03 DXNew= 2.3748D-01 2.8279D-02 Trust test= 6.76D-01 RLast= 9.43D-03 DXMaxT set to 1.41D-01 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00238 0.00732 0.00971 0.01166 0.01196 Eigenvalues --- 0.01280 0.01452 0.01570 0.01685 0.01725 Eigenvalues --- 0.01781 0.01796 0.01851 0.01992 0.02046 Eigenvalues --- 0.02076 0.02078 0.02083 0.02139 0.02146 Eigenvalues --- 0.02154 0.02180 0.02181 0.02208 0.02211 Eigenvalues --- 0.02215 0.02216 0.02264 0.02304 0.02331 Eigenvalues --- 0.02367 0.02465 0.02512 0.02527 0.03295 Eigenvalues --- 0.04265 0.04533 0.05482 0.06853 0.07495 Eigenvalues --- 0.07858 0.08494 0.09365 0.11531 0.12859 Eigenvalues --- 0.15887 0.15930 0.15995 0.15996 0.16000 Eigenvalues --- 0.16000 0.16004 0.16006 0.16013 0.16054 Eigenvalues --- 0.16214 0.17631 0.20284 0.22038 0.22157 Eigenvalues --- 0.22924 0.23024 0.23406 0.23565 0.23661 Eigenvalues --- 0.23805 0.24001 0.24604 0.24868 0.24949 Eigenvalues --- 0.24998 0.25052 0.25238 0.25626 0.25867 Eigenvalues --- 0.27518 0.28005 0.30084 0.32505 0.34140 Eigenvalues --- 0.34331 0.34713 0.34947 0.35115 0.35283 Eigenvalues --- 0.35357 0.35375 0.35440 0.35526 0.35662 Eigenvalues --- 0.35795 0.35843 0.35893 0.36087 0.37386 Eigenvalues --- 0.39993 0.41019 0.41682 0.41854 0.42461 Eigenvalues --- 0.43508 0.43694 0.44408 0.45505 0.45693 Eigenvalues --- 0.46675 0.46766 0.46825 0.46903 0.48244 Eigenvalues --- 0.48840 0.49479 0.51438 0.52167 0.52720 Eigenvalues --- 0.53330 0.54017 0.54396 0.55861 0.57204 Eigenvalues --- 0.60096 0.66352 1.26688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.42601128D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97197 0.05071 0.02472 -0.01459 -0.04140 RFO-DIIS coefs: 0.00859 Iteration 1 RMS(Cart)= 0.00169568 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34377 -0.00003 0.00007 -0.00012 -0.00006 3.34372 R2 3.17643 -0.00006 0.00003 -0.00019 -0.00016 3.17627 R3 2.54560 0.00003 -0.00004 0.00007 0.00002 2.54562 R4 2.59617 -0.00003 0.00006 -0.00009 -0.00003 2.59614 R5 1.82662 -0.00002 0.00002 -0.00011 -0.00009 1.82653 R6 2.65762 -0.00001 0.00007 0.00008 0.00015 2.65777 R7 2.56696 0.00000 -0.00000 0.00004 0.00004 2.56700 R8 2.49446 0.00016 -0.00002 0.00011 0.00009 2.49455 R9 2.55197 0.00009 0.00002 0.00004 0.00006 2.55204 R10 2.49430 0.00001 -0.00001 -0.00001 -0.00001 2.49429 R11 2.54328 -0.00009 0.00002 -0.00009 -0.00007 2.54321 R12 2.72177 0.00005 -0.00004 0.00012 0.00007 2.72184 R13 2.53614 0.00000 -0.00001 0.00002 0.00000 2.53615 R14 2.52424 0.00002 -0.00005 0.00011 0.00005 2.52429 R15 2.19594 0.00002 -0.00001 0.00003 0.00002 2.19596 R16 2.04424 0.00002 0.00001 0.00000 0.00001 2.04425 R17 2.04150 0.00001 0.00001 -0.00002 -0.00001 2.04149 R18 2.92612 0.00000 0.00001 0.00001 0.00002 2.92614 R19 2.05571 0.00001 -0.00001 0.00000 -0.00001 2.05570 R20 2.06481 0.00001 0.00000 -0.00002 -0.00002 2.06479 R21 2.95114 -0.00006 -0.00008 -0.00019 -0.00026 2.95087 R22 2.79280 -0.00002 0.00006 -0.00013 -0.00007 2.79273 R23 2.64213 -0.00004 0.00000 -0.00008 -0.00008 2.64205 R24 2.63725 0.00003 0.00005 0.00000 0.00006 2.63731 R25 2.62007 0.00001 0.00001 0.00001 0.00002 2.62009 R26 2.04782 0.00001 0.00002 -0.00001 0.00001 2.04782 R27 2.63754 -0.00002 0.00001 -0.00000 0.00001 2.63755 R28 2.61865 0.00004 -0.00003 0.00009 0.00006 2.61871 R29 2.06046 0.00001 -0.00000 0.00000 -0.00000 2.06046 R30 2.58826 0.00002 -0.00004 -0.00000 -0.00004 2.58822 R31 2.60891 -0.00000 -0.00007 0.00002 -0.00005 2.60886 R32 2.05102 -0.00000 -0.00001 0.00002 0.00001 2.05103 R33 2.65741 0.00002 0.00001 0.00001 0.00002 2.65743 R34 2.04438 0.00001 -0.00000 0.00001 0.00001 2.04438 R35 2.77887 -0.00003 0.00000 -0.00001 -0.00001 2.77887 R36 2.64730 -0.00001 -0.00001 0.00001 0.00000 2.64730 R37 2.64885 -0.00004 0.00003 -0.00006 -0.00003 2.64882 R38 2.61838 0.00004 -0.00002 0.00008 0.00006 2.61844 R39 2.04941 -0.00000 0.00001 -0.00005 -0.00004 2.04938 R40 2.64710 -0.00002 0.00001 -0.00004 -0.00002 2.64708 R41 2.04907 -0.00001 0.00001 -0.00003 -0.00002 2.04905 R42 2.64871 -0.00000 0.00000 0.00001 0.00001 2.64872 R43 2.70162 0.00001 -0.00000 -0.00002 -0.00002 2.70160 R44 2.61631 0.00003 -0.00002 0.00005 0.00002 2.61633 R45 2.04942 -0.00001 0.00001 -0.00004 -0.00003 2.04940 R46 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 A1 1.55434 0.00001 -0.00007 0.00008 0.00001 1.55436 A2 1.90746 -0.00001 -0.00005 0.00003 -0.00002 1.90744 A3 1.78725 0.00008 0.00007 -0.00000 0.00007 1.78732 A4 1.78545 0.00013 0.00007 0.00010 0.00016 1.78561 A5 1.91630 -0.00006 -0.00004 -0.00005 -0.00009 1.91621 A6 2.11289 0.00007 -0.00000 0.00011 0.00011 2.11300 A7 2.25326 -0.00001 0.00004 -0.00007 -0.00002 2.25323 A8 1.95688 -0.00001 -0.00005 0.00008 0.00003 1.95691 A9 2.01062 -0.00014 -0.00008 -0.00008 -0.00016 2.01046 A10 2.15139 0.00006 0.00004 0.00001 0.00005 2.15144 A11 2.12114 0.00008 0.00004 0.00008 0.00012 2.12126 A12 1.92514 -0.00001 -0.00002 0.00004 0.00002 1.92516 A13 2.21679 0.00003 0.00000 0.00011 0.00011 2.21691 A14 2.14125 -0.00002 0.00001 -0.00015 -0.00014 2.14112 A15 1.95353 -0.00000 -0.00003 0.00006 0.00003 1.95357 A16 1.87916 -0.00001 0.00007 -0.00017 -0.00010 1.87906 A17 1.90896 0.00001 -0.00004 0.00014 0.00010 1.90906 A18 1.92228 0.00001 0.00001 0.00009 0.00010 1.92239 A19 1.88519 -0.00000 -0.00005 0.00003 -0.00001 1.88517 A20 1.91471 -0.00001 0.00004 -0.00017 -0.00013 1.91458 A21 1.83681 0.00003 -0.00007 0.00009 0.00002 1.83684 A22 1.95701 -0.00004 -0.00001 0.00008 0.00006 1.95707 A23 1.95695 -0.00002 -0.00021 -0.00020 -0.00041 1.95654 A24 1.93370 -0.00002 0.00016 -0.00009 0.00007 1.93377 A25 1.93449 -0.00001 0.00009 -0.00007 0.00002 1.93451 A26 1.84697 0.00006 0.00005 0.00019 0.00024 1.84721 A27 2.09292 -0.00008 0.00002 0.00010 0.00013 2.09305 A28 2.12911 0.00009 0.00001 -0.00002 -0.00002 2.12910 A29 2.05981 -0.00001 -0.00003 -0.00007 -0.00010 2.05972 A30 2.07177 0.00003 -0.00002 0.00012 0.00010 2.07188 A31 2.13892 -0.00003 0.00004 -0.00007 -0.00003 2.13889 A32 2.07101 0.00000 -0.00003 -0.00003 -0.00006 2.07095 A33 2.06354 -0.00000 0.00000 -0.00004 -0.00004 2.06350 A34 2.08979 0.00002 -0.00003 0.00016 0.00013 2.08992 A35 2.12878 -0.00002 0.00004 -0.00013 -0.00010 2.12869 A36 2.08185 0.00001 -0.00001 0.00007 0.00005 2.08190 A37 2.05891 -0.00002 0.00002 -0.00013 -0.00011 2.05880 A38 2.14123 0.00001 -0.00001 0.00007 0.00006 2.14129 A39 2.06616 -0.00001 0.00000 -0.00008 -0.00008 2.06607 A40 2.04342 0.00002 0.00002 -0.00010 -0.00008 2.04334 A41 2.08496 -0.00001 -0.00005 0.00007 0.00002 2.08498 A42 2.15419 -0.00000 0.00004 0.00004 0.00008 2.15427 A43 2.22790 -0.00001 -0.00018 0.00005 -0.00013 2.22777 A44 2.04211 0.00002 0.00008 -0.00002 0.00007 2.04217 A45 2.01316 -0.00001 0.00010 -0.00003 0.00007 2.01323 A46 1.96802 0.00000 0.00007 -0.00008 -0.00001 1.96801 A47 2.19022 -0.00000 -0.00010 0.00003 -0.00007 2.19014 A48 2.12359 -0.00001 0.00004 0.00003 0.00007 2.12366 A49 1.95036 0.00001 0.00002 0.00006 0.00008 1.95044 A50 2.09952 -0.00002 0.00002 -0.00011 -0.00009 2.09944 A51 2.23327 0.00001 -0.00004 0.00006 0.00002 2.23329 A52 1.99512 -0.00002 0.00004 -0.00014 -0.00010 1.99502 A53 2.10098 -0.00001 -0.00002 0.00005 0.00003 2.10101 A54 2.18703 0.00003 -0.00002 0.00009 0.00007 2.18711 A55 2.12178 0.00000 0.00001 0.00000 0.00001 2.12179 A56 2.07972 -0.00001 -0.00000 -0.00001 -0.00002 2.07971 A57 2.08168 0.00000 -0.00000 0.00001 0.00001 2.08169 A58 2.10428 -0.00000 0.00000 -0.00001 -0.00001 2.10428 A59 2.10950 0.00000 -0.00000 0.00004 0.00004 2.10955 A60 2.06938 -0.00000 0.00000 -0.00004 -0.00004 2.06935 A61 2.08892 -0.00000 0.00001 -0.00003 -0.00002 2.08890 A62 2.09929 -0.00000 -0.00000 -0.00001 -0.00001 2.09928 A63 2.09497 0.00000 -0.00001 0.00004 0.00003 2.09500 A64 2.09805 0.00000 -0.00001 0.00004 0.00003 2.09808 A65 2.09194 0.00001 0.00001 -0.00002 -0.00002 2.09193 A66 2.09319 -0.00001 0.00001 -0.00002 -0.00001 2.09317 A67 2.08801 -0.00000 0.00001 -0.00004 -0.00003 2.08798 A68 2.09442 0.00000 -0.00001 0.00005 0.00003 2.09445 A69 2.10076 0.00000 0.00000 -0.00001 -0.00001 2.10076 A70 2.10542 0.00000 -0.00000 0.00002 0.00002 2.10543 A71 2.07955 0.00000 -0.00002 0.00004 0.00002 2.07957 A72 2.09822 -0.00001 0.00002 -0.00006 -0.00004 2.09818 A73 3.14213 -0.00002 -0.00015 -0.00003 -0.00019 3.14195 A74 3.14036 0.00006 0.00003 0.00182 0.00185 3.14220 D1 -0.00736 0.00005 0.00030 0.00106 0.00136 -0.00600 D2 3.07877 0.00003 0.00026 0.00081 0.00107 3.07984 D3 0.00223 -0.00004 -0.00029 -0.00110 -0.00139 0.00083 D4 3.13560 -0.00001 -0.00011 -0.00021 -0.00032 3.13528 D5 -2.86921 0.00003 0.00018 0.00148 0.00166 -2.86755 D6 -0.76556 0.00001 0.00033 0.00146 0.00179 -0.76377 D7 1.30941 0.00004 0.00024 0.00162 0.00185 1.31127 D8 0.00331 -0.00009 0.00007 -0.00144 -0.00137 0.00194 D9 3.13608 0.00000 -0.00005 0.00012 0.00007 3.13616 D10 -0.00562 0.00005 -0.00000 0.00079 0.00078 -0.00484 D11 3.13761 0.00003 -0.00006 0.00058 0.00052 3.13813 D12 -0.00388 -0.00005 0.00009 -0.00086 -0.00076 -0.00464 D13 -3.10778 -0.00004 0.00008 -0.00053 -0.00045 -3.10823 D14 0.00031 0.00009 -0.00010 0.00145 0.00135 0.00166 D15 -3.13262 -0.00000 0.00002 -0.00009 -0.00007 -3.13269 D16 0.00632 -0.00000 -0.00006 0.00003 -0.00003 0.00629 D17 -3.13683 0.00002 -0.00000 0.00023 0.00023 -3.13660 D18 3.10631 -0.00001 -0.00004 -0.00033 -0.00037 3.10594 D19 -0.03684 0.00000 0.00001 -0.00013 -0.00012 -0.03696 D20 1.78133 -0.00001 0.00009 -0.00017 -0.00008 1.78125 D21 -0.33370 -0.00001 0.00005 -0.00021 -0.00016 -0.33386 D22 -2.41328 -0.00000 -0.00002 0.00001 -0.00001 -2.41329 D23 -1.31457 0.00001 0.00007 0.00023 0.00031 -1.31426 D24 2.85359 0.00000 0.00003 0.00019 0.00022 2.85382 D25 0.77401 0.00001 -0.00004 0.00041 0.00038 0.77438 D26 0.01062 -0.00003 -0.00022 -0.00070 -0.00092 0.00970 D27 -3.07791 -0.00002 -0.00018 -0.00046 -0.00064 -3.07855 D28 -0.00904 0.00000 -0.00001 -0.00015 -0.00016 -0.00920 D29 -3.14060 0.00001 0.00008 0.00010 0.00018 -3.14042 D30 1.14803 -0.00000 -0.00020 0.00000 -0.00020 1.14784 D31 -0.97089 0.00004 -0.00023 -0.00009 -0.00032 -0.97121 D32 -3.01588 -0.00001 -0.00045 -0.00022 -0.00067 -3.01655 D33 -3.04524 -0.00001 -0.00012 -0.00011 -0.00023 -3.04547 D34 1.11903 0.00003 -0.00016 -0.00020 -0.00036 1.11867 D35 -0.92597 -0.00002 -0.00037 -0.00033 -0.00070 -0.92667 D36 -0.95444 -0.00002 -0.00010 -0.00024 -0.00033 -0.95477 D37 -3.07336 0.00003 -0.00013 -0.00033 -0.00046 -3.07382 D38 1.16483 -0.00003 -0.00034 -0.00046 -0.00080 1.16403 D39 -0.04426 0.00002 -0.00075 0.00136 0.00060 -0.04365 D40 -3.12918 0.00002 -0.00079 0.00112 0.00033 -3.12885 D41 2.00226 0.00002 -0.00074 0.00145 0.00072 2.00297 D42 -1.08267 0.00002 -0.00077 0.00122 0.00044 -1.08223 D43 -2.18293 0.00003 -0.00051 0.00143 0.00092 -2.18201 D44 1.01533 0.00003 -0.00055 0.00120 0.00064 1.01598 D45 0.10427 0.00002 -0.00024 0.00007 -0.00017 0.10410 D46 -3.03182 0.00002 -0.00024 -0.00002 -0.00025 -3.03208 D47 -1.94272 -0.00000 -0.00008 0.00013 0.00005 -1.94267 D48 1.20437 -0.00000 -0.00008 0.00005 -0.00003 1.20434 D49 2.24298 -0.00001 -0.00035 0.00017 -0.00018 2.24280 D50 -0.89311 -0.00001 -0.00035 0.00008 -0.00027 -0.89338 D51 -3.10896 -0.00001 0.00002 -0.00044 -0.00042 -3.10939 D52 -0.02656 0.00000 -0.00017 0.00007 -0.00010 -0.02667 D53 -0.02181 -0.00001 0.00006 -0.00021 -0.00016 -0.02197 D54 3.06059 0.00001 -0.00013 0.00030 0.00017 3.06075 D55 0.05187 0.00001 -0.00021 0.00051 0.00031 0.05218 D56 -3.12775 0.00002 -0.00012 0.00098 0.00086 -3.12689 D57 -3.03408 0.00001 -0.00025 0.00028 0.00003 -3.03405 D58 0.06948 0.00002 -0.00016 0.00074 0.00059 0.07007 D59 3.13847 -0.00001 -0.00009 -0.00004 -0.00012 3.13834 D60 -0.05308 -0.00001 0.00010 -0.00036 -0.00027 -0.05334 D61 0.05373 -0.00002 0.00009 -0.00053 -0.00043 0.05330 D62 -3.13781 -0.00002 0.00027 -0.00085 -0.00058 -3.13839 D63 -3.10859 0.00001 0.00003 0.00012 0.00015 -3.10844 D64 0.08399 0.00001 0.00001 0.00015 0.00016 0.08415 D65 0.08368 0.00001 -0.00015 0.00046 0.00031 0.08399 D66 -3.00692 0.00000 -0.00017 0.00049 0.00032 -3.00660 D67 -0.03661 0.00000 0.00006 0.00003 0.00009 -0.03651 D68 3.05148 0.00001 0.00008 -0.00000 0.00008 3.05156 D69 3.06300 -0.00001 0.00019 -0.00018 0.00001 3.06302 D70 -0.03970 -0.00002 0.00010 -0.00065 -0.00055 -0.04025 D71 0.08072 0.00001 -0.00011 -0.00010 -0.00021 0.08051 D72 -3.12097 -0.00001 -0.00015 -0.00037 -0.00052 -3.12150 D73 -3.06629 0.00001 -0.00012 -0.00001 -0.00013 -3.06642 D74 0.01519 -0.00001 -0.00016 -0.00029 -0.00044 0.01475 D75 0.00333 0.00004 0.00024 0.00098 0.00122 0.00455 D76 3.13432 0.00003 0.00015 0.00071 0.00086 3.13518 D77 -3.12926 -0.00000 0.00005 -0.00000 0.00004 -3.12921 D78 0.00173 -0.00001 -0.00005 -0.00027 -0.00032 0.00141 D79 -3.06618 -0.00002 -0.00019 -0.00131 -0.00150 -3.06768 D80 0.07538 -0.00002 -0.00016 -0.00134 -0.00150 0.07389 D81 0.08662 -0.00001 -0.00009 -0.00102 -0.00111 0.08550 D82 -3.05501 -0.00001 -0.00006 -0.00105 -0.00112 -3.05612 D83 -3.13868 -0.00000 0.00002 -0.00007 -0.00005 -3.13873 D84 0.00918 -0.00000 0.00002 -0.00015 -0.00013 0.00904 D85 0.00294 -0.00000 -0.00001 -0.00004 -0.00005 0.00290 D86 -3.13239 -0.00000 -0.00001 -0.00012 -0.00013 -3.13252 D87 3.13898 0.00000 -0.00002 0.00004 0.00002 3.13900 D88 -0.00123 0.00000 -0.00003 0.00006 0.00003 -0.00120 D89 -0.00265 0.00000 0.00001 0.00001 0.00002 -0.00262 D90 3.14033 0.00000 -0.00000 0.00003 0.00003 3.14036 D91 -0.00106 0.00000 0.00000 0.00005 0.00005 -0.00100 D92 -3.14069 -0.00000 0.00000 -0.00002 -0.00002 -3.14071 D93 3.13441 0.00000 0.00001 0.00013 0.00014 3.13455 D94 -0.00522 0.00000 0.00000 0.00006 0.00007 -0.00515 D95 -0.00115 -0.00000 0.00000 -0.00004 -0.00004 -0.00120 D96 3.14109 -0.00000 -0.00001 -0.00009 -0.00010 3.14100 D97 3.13848 0.00000 0.00000 0.00003 0.00003 3.13851 D98 -0.00245 -0.00000 -0.00001 -0.00002 -0.00002 -0.00248 D99 0.00145 0.00000 -0.00000 0.00002 0.00002 0.00146 D100 -3.14105 0.00000 -0.00000 0.00003 0.00003 -3.14102 D101 -3.14080 0.00000 0.00001 0.00007 0.00007 -3.14073 D102 -0.00011 0.00000 0.00001 0.00008 0.00009 -0.00002 D103 0.00047 -0.00000 -0.00001 -0.00000 -0.00001 0.00046 D104 3.14066 -0.00000 0.00001 -0.00002 -0.00002 3.14065 D105 -3.14022 -0.00000 -0.00000 -0.00002 -0.00002 -3.14024 D106 -0.00003 -0.00000 0.00001 -0.00003 -0.00003 -0.00006 Item Value Threshold Converged? Maximum Force 0.000156 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 0.008074 0.000006 NO RMS Displacement 0.001696 0.000004 NO Predicted change in Energy=-7.095780D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189866 5.358627 7.720363 2 9 0 -0.341418 7.429725 1.456115 3 9 0 2.954042 10.150516 4.816165 4 8 0 2.718834 5.927117 5.046434 5 1 0 1.773573 5.736936 4.979002 6 7 0 5.158507 6.079661 1.638543 7 7 0 4.909283 8.142932 2.529922 8 7 0 4.743825 7.193153 3.475617 9 7 0 1.877937 7.729273 8.746047 10 7 0 -0.094585 9.141903 15.948232 11 6 0 5.156271 7.424945 1.450251 12 6 0 4.890922 5.973167 2.926803 13 6 0 4.409290 7.544869 4.831696 14 6 0 2.907752 7.318024 5.134377 15 6 0 2.013542 8.098500 4.119669 16 6 0 1.195138 7.397774 3.228648 17 6 0 0.440799 8.114778 2.312548 18 6 0 0.428047 9.510367 2.297035 19 6 0 1.265652 10.205452 3.154711 20 6 0 2.048437 9.490218 4.021643 21 6 0 2.555389 7.843683 6.469879 22 6 0 2.198305 7.123376 7.592180 23 6 0 1.761335 5.505945 9.338935 24 6 0 1.639122 6.852578 9.725191 25 6 0 1.270034 7.321182 11.069287 26 6 0 1.099572 6.429105 12.135885 27 6 0 0.748263 6.893150 13.393334 28 6 0 0.563308 8.266290 13.599343 29 6 0 0.733911 9.167736 12.539676 30 6 0 1.084691 8.693380 11.287165 31 6 0 0.200096 8.749053 14.895046 32 1 0 5.348157 7.890459 0.492802 33 1 0 4.796063 5.061268 3.498210 34 1 0 1.167634 6.315134 3.190476 35 1 0 -0.283234 10.007814 1.637124 36 1 0 2.570880 8.921683 6.595073 37 1 0 1.608148 4.623228 9.945335 38 1 0 1.244630 5.363201 11.998368 39 1 0 0.618334 6.198608 14.215804 40 1 0 0.590385 10.230198 12.703081 41 1 0 1.218242 9.382094 10.460619 42 1 0 4.666056 8.592351 4.973924 43 1 0 4.989967 6.926550 5.520436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.066658 0.000000 3 F 5.655134 5.436240 0.000000 4 O 2.784400 4.951098 4.236207 0.000000 5 H 2.798478 4.444036 4.571621 0.966558 0.000000 6 N 6.805973 5.666139 5.615052 4.193924 4.768009 7 N 6.487547 5.406625 3.616665 4.005089 4.649676 8 N 5.282619 5.476683 3.707613 2.858479 3.633611 9 N 2.601785 7.626164 4.739662 4.200239 4.262736 10 N 9.339685 14.594997 11.585955 11.708944 11.636486 11 C 7.237647 5.497695 4.858799 4.595337 5.171470 12 C 5.536387 5.626888 4.977091 3.035280 3.739677 13 C 4.248517 5.828983 2.984524 2.349654 3.199582 14 C 3.322939 4.909094 2.850687 1.406430 1.952010 15 C 4.528023 3.617681 2.362291 2.463988 2.524485 16 C 5.032207 2.346039 3.632017 2.790847 2.481272 17 C 6.316650 1.347086 4.090075 4.177252 3.813187 18 C 7.053612 2.372403 3.624425 5.064245 4.821014 19 C 6.722430 3.629403 2.369411 4.898418 4.853211 20 C 5.547123 4.066814 1.373819 3.767667 3.883196 21 C 2.805854 5.805230 2.866213 2.392934 2.696726 22 C 1.769418 6.647957 4.176240 2.860560 2.988530 23 C 1.680808 8.382205 6.591664 4.418116 4.366065 24 C 2.560184 8.522515 6.058379 4.890094 4.877401 25 C 3.989111 9.747905 7.067005 6.349582 6.313079 26 C 4.672419 10.822901 8.418210 7.289329 7.221797 27 C 6.051081 11.998855 9.436299 8.630591 8.555062 28 C 6.757411 12.205588 9.295705 9.125254 9.064913 29 C 6.313073 11.270420 8.096139 8.401798 8.367502 30 C 5.006403 10.013998 6.891412 7.019213 7.000574 31 C 8.181091 13.514390 10.541924 10.550001 10.482204 32 H 8.283877 5.788913 5.434253 5.612808 6.127095 33 H 4.970640 6.014438 5.570502 2.731588 3.432888 34 H 4.741281 2.554909 4.532580 2.449768 1.974919 35 H 8.045929 2.585090 4.539452 6.106382 5.799914 36 H 3.755905 6.092316 2.195759 3.374551 3.659234 37 H 2.414479 9.151180 7.659683 5.189700 5.092365 38 H 4.381188 10.859335 8.799120 7.128861 7.049181 39 H 6.735431 12.854822 10.460704 9.410800 9.320205 40 H 7.149687 11.627775 8.233873 9.037203 9.013919 41 H 4.964004 9.344805 5.955110 6.595607 6.606337 42 H 4.912374 6.229084 2.320293 3.301576 4.064465 43 H 3.890839 6.722764 3.877492 2.526180 3.471818 6 7 8 9 10 6 N 0.000000 7 N 2.261361 0.000000 8 N 2.187845 1.350479 0.000000 9 N 7.999998 6.928231 6.023137 0.000000 10 N 15.547974 14.355754 13.519392 7.599858 0.000000 11 C 1.358399 1.319923 2.079890 8.004294 15.514860 12 C 1.320060 2.205840 1.345808 6.784216 14.298733 13 C 3.592268 2.430193 1.440337 4.665179 12.100114 14 C 4.338237 3.386707 2.477548 3.778068 11.370137 15 C 4.485811 3.303723 2.947694 4.643069 12.060174 16 C 4.469245 3.852059 3.563151 5.569362 12.903224 17 C 5.181964 4.473857 4.551720 6.603323 13.684790 18 C 5.880528 4.691012 5.038301 6.845745 13.666165 19 C 5.871562 4.233249 4.612441 6.145680 12.909514 20 C 5.194575 3.496406 3.583263 5.044798 12.122598 21 C 5.764531 4.599308 3.765376 2.377597 9.927079 22 C 6.730374 5.832268 4.840520 1.342072 8.896932 23 C 8.435993 7.951473 6.791202 2.303974 7.768361 24 C 8.853099 8.008175 6.986584 1.335796 6.853684 25 C 10.276213 9.318807 8.351494 2.435884 5.383429 26 C 11.260163 10.475000 9.426802 3.713124 4.829003 27 C 12.581222 11.699990 10.696525 4.855157 3.506392 28 C 12.998383 11.892636 11.005371 5.056790 2.591679 29 C 12.163387 10.893995 10.106214 4.215400 3.507894 30 C 10.794602 9.571823 8.755583 2.831259 4.828810 31 C 14.402999 13.245381 12.388288 6.454866 1.162053 32 H 2.151203 2.099098 3.122280 8.954577 16.433498 33 H 2.151013 3.232190 2.132645 6.570654 13.984744 34 H 4.288475 4.216292 3.693422 5.776564 13.127991 35 H 6.711403 5.589017 6.047619 7.771692 14.338522 36 H 6.272168 4.753949 4.176184 2.555132 9.728041 37 H 9.150358 8.847269 7.635067 3.340448 7.704057 38 H 11.097645 10.526540 9.393103 4.071482 5.627923 39 H 13.372166 12.599701 11.548178 5.817884 3.488917 40 H 12.669598 11.247343 10.565075 4.854950 3.490641 41 H 10.210817 8.834888 8.124743 2.471188 5.647575 42 H 4.204865 2.496855 2.051519 4.769426 11.975022 43 H 3.976773 3.229438 2.076764 4.553423 11.810985 11 12 13 14 15 11 C 0.000000 12 C 2.087648 0.000000 13 C 3.465045 2.516115 0.000000 14 C 4.317413 3.258065 1.548448 0.000000 15 C 4.178063 3.770846 2.559902 1.561534 0.000000 16 C 4.342121 3.972334 3.594743 2.563438 1.398113 17 C 4.843047 4.976685 4.734958 3.831891 2.395719 18 C 5.236614 5.729367 5.112532 4.359566 2.798063 19 C 5.076743 5.577343 4.446734 3.866886 2.435103 20 C 4.531671 4.652746 3.164522 2.587475 1.395602 21 C 5.668915 4.637557 2.491964 1.477851 2.425288 22 C 6.823767 5.508076 3.561795 2.565540 3.611556 23 C 8.799971 7.150388 5.611067 4.719768 5.833154 24 C 9.009582 7.587203 5.665632 4.785565 5.754511 25 C 10.374944 9.012659 6.986595 6.156727 7.032370 26 C 11.473068 9.969423 8.096316 7.285658 8.239050 27 C 12.741687 11.294081 9.334319 8.547180 9.436878 28 C 13.015514 11.742647 9.601232 8.834663 9.591431 29 C 12.065237 10.949582 8.692242 7.936339 8.583545 30 C 10.721547 9.580324 7.351538 6.562923 7.251872 31 C 14.390255 13.150978 10.974442 10.229853 10.946258 32 H 1.081772 3.132001 4.452741 5.275175 4.931237 33 H 3.148152 1.080308 2.845357 3.366855 4.165743 34 H 4.491023 3.748245 3.835908 2.795095 2.181594 35 H 6.024479 6.686818 6.187987 5.445011 3.883773 36 H 5.949257 5.247146 2.895663 2.195185 2.667561 37 H 9.623163 7.865033 6.521632 5.665352 6.795605 38 H 11.437416 9.795958 8.132400 7.328143 8.375379 39 H 13.603533 12.072588 10.210056 9.432224 10.367649 40 H 12.463665 11.497501 9.151706 8.434229 8.957928 41 H 10.026227 9.048079 6.726288 5.956818 6.518264 42 H 3.744251 3.331875 1.087831 2.177450 2.830101 43 H 4.103957 2.765082 1.092642 2.153581 3.492094 16 17 18 19 20 16 C 0.000000 17 C 1.386492 0.000000 18 C 2.432978 1.395734 0.000000 19 C 2.809536 2.400112 1.385761 0.000000 20 C 2.394845 2.719805 2.366504 1.369629 0.000000 21 C 3.543261 4.672086 4.971524 4.269861 2.993650 22 C 4.485761 5.652098 6.072075 5.482715 4.286389 23 C 6.421464 7.610515 8.209836 7.783038 6.650597 24 C 6.534480 7.614224 7.981732 7.385963 6.297233 25 C 7.841371 8.831642 9.080412 8.423749 7.414844 26 C 8.960264 9.988665 10.331897 9.744222 8.724200 27 C 10.187011 11.152163 11.405272 10.773506 9.811412 28 C 10.426162 11.288476 11.371376 10.646312 9.769132 29 C 9.488980 10.285368 10.252934 9.457123 8.624897 30 C 8.162750 9.016270 9.051027 8.273809 7.372351 31 C 11.786471 12.600774 12.623052 11.878214 11.054256 32 H 4.997515 5.238698 5.485147 5.395535 5.089214 33 H 4.300999 5.449591 6.349557 6.248554 5.238228 34 H 1.083662 2.130202 3.399226 3.891717 3.398207 35 H 3.395709 2.136354 1.090347 2.177425 3.374986 36 H 3.943067 4.850604 4.838533 3.897149 2.686767 37 H 7.278913 8.474259 9.152774 8.797221 7.679295 38 H 9.002773 10.101109 10.582138 10.082564 9.017012 39 H 11.067443 12.057807 12.371783 11.782257 10.807442 40 H 9.907231 10.604742 10.432176 9.572250 8.834073 41 H 7.499297 8.282606 8.202741 7.352309 6.493174 42 H 4.064515 5.016353 5.095999 4.180237 2.926591 43 H 4.458147 5.691867 6.154473 5.497124 4.179877 21 22 23 24 25 21 C 0.000000 22 C 1.380547 0.000000 23 C 3.785105 2.420367 0.000000 24 C 3.524044 2.221656 1.406254 0.000000 25 C 4.804133 3.604316 2.555500 1.470514 0.000000 26 C 6.018642 4.725937 3.018789 2.506370 1.400889 27 C 7.218272 5.984064 4.403272 3.774990 2.420052 28 C 7.414596 6.329730 5.215923 4.262043 2.791751 29 C 6.474051 5.549917 4.970821 3.755089 2.420585 30 C 5.107953 4.166289 3.796471 2.477036 1.401696 31 C 8.794915 7.743870 6.620089 5.691644 4.221376 32 H 6.597514 7.804559 9.838966 10.003557 11.349767 33 H 4.646856 5.268892 6.597073 7.207660 8.652243 34 H 3.875154 4.592443 6.229833 6.573709 7.943443 35 H 6.008059 7.066874 9.152321 8.892008 9.929569 36 H 1.085356 2.089724 4.455492 3.866137 4.926703 37 H 4.831914 3.483729 1.081840 2.240407 2.942201 38 H 6.199602 4.839649 2.712921 2.746124 2.167378 39 H 8.152165 6.871965 5.056687 4.651375 3.403741 40 H 6.957693 6.193469 5.916686 4.623418 3.404935 41 H 4.481146 3.780248 4.071566 2.667667 2.149539 42 H 2.693196 3.886251 6.084129 5.896073 7.092411 43 H 2.769430 3.481987 5.198376 5.377136 6.692039 26 27 28 29 30 26 C 0.000000 27 C 1.385617 0.000000 28 C 2.409261 1.400772 0.000000 29 C 2.792285 2.429543 1.401643 0.000000 30 C 2.418158 2.791050 2.408405 1.384502 0.000000 31 C 3.715398 2.449490 1.429625 2.451126 3.715160 32 H 12.479880 13.732348 13.957702 12.963405 11.633576 33 H 9.494443 10.846841 11.411453 10.729039 9.361322 34 H 8.946394 10.227820 10.607391 9.784325 8.439154 35 H 11.177804 12.205474 12.117930 10.982075 9.834747 36 H 6.251263 7.324837 7.315715 6.226822 4.927130 37 H 2.884155 4.216710 5.264538 5.305417 4.317482 38 H 1.084484 2.129097 3.384560 3.876640 3.409030 39 H 2.147273 1.084309 2.158324 3.411522 3.875345 40 H 3.876763 3.411344 2.158924 1.084494 2.147316 41 H 3.397167 3.875119 3.394930 2.145462 1.084132 42 H 8.288132 9.440490 9.557024 8.545960 7.259022 43 H 7.690695 8.942913 9.309079 8.509210 7.185265 31 32 33 34 35 31 C 0.000000 32 H 15.318758 0.000000 33 H 12.830064 4.164326 0.000000 34 H 11.994043 5.218799 3.851283 0.000000 35 H 13.326312 6.124151 7.330159 4.260728 0.000000 36 H 8.633654 6.783391 5.426307 4.511594 5.822964 37 H 6.595807 10.677680 7.205561 6.977444 10.079557 38 H 4.576657 12.474133 9.217186 8.859518 11.456970 39 H 2.672276 14.613499 11.559143 11.039618 13.173688 40 H 2.674103 13.311712 11.363768 10.302941 11.102616 41 H 4.593638 10.892132 8.941223 7.890740 8.972180 42 H 10.881085 4.586760 3.829253 4.539313 6.134594 43 H 10.683992 5.131718 2.757947 4.518050 7.237469 36 37 38 39 40 36 H 0.000000 37 H 5.534242 0.000000 38 H 6.604342 2.212385 0.000000 39 H 8.324850 4.658160 2.450954 0.000000 40 H 6.553040 6.330807 4.961081 4.306139 0.000000 41 H 4.121171 4.802536 4.303123 4.959424 2.478331 42 H 2.669522 7.058305 8.454370 10.369494 8.890079 43 H 3.314722 6.026751 7.644292 9.759636 9.047696 41 42 43 41 H 0.000000 42 H 6.528011 0.000000 43 H 6.682889 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169954 0.0584903 0.0553428 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5284577127 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.001667 -0.001107 0.000667 Rot= 1.000000 0.000021 -0.000017 -0.000069 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2040 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 2837 2591. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10308823 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000045992 0.000011832 0.000020625 2 9 0.000002239 -0.000007159 -0.000026004 3 9 -0.000018259 -0.000001049 -0.000015114 4 8 0.000022555 0.000031590 -0.000022819 5 1 -0.000017546 0.000004479 -0.000027793 6 7 0.000027182 0.000049871 -0.000016290 7 7 0.000015916 -0.000049225 -0.000024066 8 7 0.000006016 -0.000025095 0.000021511 9 7 -0.000011699 0.000016477 0.000012223 10 7 -0.000026740 -0.000009343 -0.000015574 11 6 -0.000018687 0.000036543 -0.000079912 12 6 -0.000040515 0.000002824 0.000076965 13 6 -0.000024164 -0.000019461 0.000018509 14 6 -0.000041987 -0.000018230 0.000018672 15 6 0.000035933 -0.000028516 0.000013055 16 6 0.000012556 -0.000000008 0.000008595 17 6 -0.000023400 0.000044694 0.000025780 18 6 0.000002078 -0.000050630 -0.000005987 19 6 -0.000018037 0.000035637 -0.000005823 20 6 0.000044823 0.000000042 0.000014847 21 6 0.000015539 0.000012883 -0.000018084 22 6 0.000026979 -0.000044098 0.000022116 23 6 0.000060923 -0.000010375 -0.000018569 24 6 -0.000044459 0.000023204 0.000017837 25 6 0.000005320 0.000016520 -0.000013585 26 6 0.000004359 0.000004751 -0.000022027 27 6 -0.000004872 0.000023655 0.000003527 28 6 -0.000020033 -0.000020573 -0.000025060 29 6 -0.000006356 -0.000001804 0.000019644 30 6 0.000021317 -0.000029234 -0.000013814 31 6 0.000058744 0.000024082 0.000041981 32 1 0.000004729 0.000001722 -0.000013609 33 1 -0.000004590 -0.000005436 0.000008289 34 1 -0.000011368 -0.000012414 0.000006434 35 1 -0.000009156 0.000003703 -0.000002084 36 1 -0.000001516 0.000001340 0.000014478 37 1 0.000003247 -0.000010235 -0.000001205 38 1 -0.000001814 -0.000006562 -0.000001892 39 1 0.000000784 -0.000001330 0.000002369 40 1 0.000001422 0.000000273 0.000002309 41 1 0.000001740 0.000004452 -0.000002615 42 1 0.000001140 0.000005164 -0.000000784 43 1 0.000015648 -0.000004958 0.000002942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079912 RMS 0.000023513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075775 RMS 0.000017160 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -6.25D-07 DEPred=-7.10D-07 R= 8.81D-01 Trust test= 8.81D-01 RLast= 6.58D-03 DXMaxT set to 1.41D-01 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00240 0.00546 0.00888 0.01166 0.01196 Eigenvalues --- 0.01284 0.01460 0.01570 0.01677 0.01726 Eigenvalues --- 0.01796 0.01829 0.01889 0.02023 0.02037 Eigenvalues --- 0.02076 0.02078 0.02135 0.02138 0.02146 Eigenvalues --- 0.02163 0.02181 0.02182 0.02198 0.02212 Eigenvalues --- 0.02215 0.02242 0.02296 0.02304 0.02352 Eigenvalues --- 0.02441 0.02463 0.02517 0.02536 0.03555 Eigenvalues --- 0.04519 0.05457 0.05826 0.06871 0.07495 Eigenvalues --- 0.08009 0.08496 0.09348 0.11690 0.12864 Eigenvalues --- 0.15825 0.15897 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16009 0.16032 0.16062 Eigenvalues --- 0.16231 0.17693 0.20471 0.22033 0.22168 Eigenvalues --- 0.22924 0.23070 0.23335 0.23572 0.23728 Eigenvalues --- 0.23876 0.24006 0.24550 0.24849 0.24949 Eigenvalues --- 0.25004 0.25116 0.25229 0.25815 0.25867 Eigenvalues --- 0.27272 0.28027 0.30084 0.32374 0.33944 Eigenvalues --- 0.34344 0.34662 0.34955 0.35107 0.35307 Eigenvalues --- 0.35362 0.35378 0.35441 0.35527 0.35671 Eigenvalues --- 0.35791 0.35833 0.35940 0.36566 0.38315 Eigenvalues --- 0.39897 0.41100 0.41686 0.42226 0.42462 Eigenvalues --- 0.43372 0.43892 0.44381 0.45486 0.45699 Eigenvalues --- 0.46591 0.46697 0.46786 0.46937 0.48015 Eigenvalues --- 0.48857 0.49784 0.51579 0.52170 0.52683 Eigenvalues --- 0.53765 0.54021 0.54433 0.55951 0.57172 Eigenvalues --- 0.59915 0.65358 1.26773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-5.54442359D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38808 -0.02019 -0.27874 -0.10047 0.00373 RFO-DIIS coefs: 0.00762 -0.00003 Iteration 1 RMS(Cart)= 0.00157472 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34372 -0.00001 0.00003 -0.00008 -0.00005 3.34366 R2 3.17627 -0.00002 -0.00008 -0.00007 -0.00015 3.17612 R3 2.54562 0.00002 -0.00003 0.00006 0.00003 2.54565 R4 2.59614 -0.00002 -0.00012 0.00009 -0.00002 2.59612 R5 1.82653 0.00002 -0.00014 0.00010 -0.00005 1.82648 R6 2.65777 -0.00003 0.00032 -0.00023 0.00009 2.65786 R7 2.56700 -0.00001 0.00008 -0.00005 0.00003 2.56703 R8 2.49455 0.00008 -0.00006 0.00016 0.00010 2.49465 R9 2.55204 0.00005 -0.00005 0.00011 0.00007 2.55210 R10 2.49429 0.00000 -0.00003 0.00002 -0.00001 2.49428 R11 2.54321 -0.00004 0.00001 -0.00009 -0.00008 2.54313 R12 2.72184 0.00002 0.00002 0.00004 0.00006 2.72190 R13 2.53615 0.00001 -0.00005 0.00006 0.00001 2.53616 R14 2.52429 -0.00002 0.00013 -0.00013 0.00001 2.52429 R15 2.19596 -0.00001 0.00003 -0.00002 0.00001 2.19597 R16 2.04425 0.00001 -0.00004 0.00006 0.00002 2.04427 R17 2.04149 0.00001 -0.00005 0.00005 0.00000 2.04149 R18 2.92614 -0.00000 -0.00001 0.00002 0.00001 2.92616 R19 2.05570 0.00001 -0.00003 0.00003 -0.00000 2.05570 R20 2.06479 0.00001 -0.00006 0.00007 0.00001 2.06480 R21 2.95087 -0.00003 -0.00004 -0.00023 -0.00026 2.95061 R22 2.79273 0.00002 -0.00005 0.00007 0.00001 2.79275 R23 2.64205 0.00000 -0.00010 0.00006 -0.00005 2.64200 R24 2.63731 0.00002 0.00014 -0.00004 0.00011 2.63741 R25 2.62009 0.00001 0.00001 0.00002 0.00002 2.62011 R26 2.04782 0.00001 -0.00001 0.00004 0.00003 2.04785 R27 2.63755 -0.00003 0.00013 -0.00017 -0.00004 2.63751 R28 2.61871 0.00002 -0.00004 0.00010 0.00006 2.61877 R29 2.06046 0.00001 -0.00003 0.00004 0.00001 2.06047 R30 2.58822 0.00004 -0.00015 0.00015 0.00001 2.58823 R31 2.60886 0.00002 -0.00002 -0.00000 -0.00002 2.60884 R32 2.05103 0.00000 -0.00001 0.00002 0.00001 2.05103 R33 2.65743 0.00003 -0.00007 0.00013 0.00006 2.65749 R34 2.04438 0.00001 -0.00001 0.00003 0.00002 2.04440 R35 2.77887 -0.00003 0.00007 -0.00012 -0.00005 2.77882 R36 2.64730 -0.00001 0.00004 -0.00006 -0.00002 2.64728 R37 2.64882 -0.00002 0.00003 -0.00007 -0.00004 2.64878 R38 2.61844 0.00001 0.00002 0.00003 0.00005 2.61849 R39 2.04938 0.00001 -0.00006 0.00005 -0.00001 2.04936 R40 2.64708 -0.00001 0.00002 -0.00005 -0.00003 2.64705 R41 2.04905 0.00000 -0.00003 0.00002 -0.00001 2.04904 R42 2.64872 -0.00001 0.00004 -0.00004 -0.00000 2.64872 R43 2.70160 0.00002 -0.00009 0.00010 0.00001 2.70161 R44 2.61633 0.00002 -0.00003 0.00006 0.00003 2.61636 R45 2.04940 0.00000 -0.00003 0.00002 -0.00002 2.04938 R46 2.04871 0.00001 -0.00002 0.00003 0.00001 2.04872 A1 1.55436 0.00000 0.00001 -0.00001 0.00000 1.55436 A2 1.90744 -0.00001 0.00009 -0.00016 -0.00007 1.90737 A3 1.78732 0.00004 -0.00024 0.00034 0.00010 1.78742 A4 1.78561 0.00006 -0.00023 0.00039 0.00016 1.78577 A5 1.91621 -0.00002 0.00010 -0.00017 -0.00007 1.91614 A6 2.11300 0.00003 -0.00009 0.00018 0.00009 2.11309 A7 2.25323 -0.00001 -0.00001 -0.00002 -0.00004 2.25320 A8 1.95691 -0.00000 0.00005 -0.00004 0.00001 1.95692 A9 2.01046 -0.00006 0.00028 -0.00046 -0.00018 2.01028 A10 2.15144 0.00003 -0.00015 0.00020 0.00005 2.15149 A11 2.12126 0.00004 -0.00013 0.00026 0.00012 2.12139 A12 1.92516 -0.00002 0.00009 -0.00011 -0.00002 1.92514 A13 2.21691 0.00001 0.00005 0.00006 0.00010 2.21701 A14 2.14112 0.00000 -0.00013 0.00005 -0.00008 2.14103 A15 1.95357 -0.00001 0.00002 -0.00005 -0.00003 1.95354 A16 1.87906 0.00000 -0.00001 -0.00007 -0.00007 1.87899 A17 1.90906 0.00000 0.00005 -0.00001 0.00004 1.90910 A18 1.92239 0.00000 0.00013 -0.00005 0.00007 1.92246 A19 1.88517 0.00001 -0.00003 0.00010 0.00007 1.88524 A20 1.91458 -0.00000 -0.00016 0.00008 -0.00009 1.91449 A21 1.83684 -0.00000 -0.00007 -0.00002 -0.00009 1.83675 A22 1.95707 -0.00004 0.00024 -0.00039 -0.00015 1.95693 A23 1.95654 0.00003 -0.00050 0.00037 -0.00013 1.95640 A24 1.93377 0.00001 0.00010 0.00002 0.00012 1.93389 A25 1.93451 -0.00002 -0.00002 0.00002 0.00001 1.93451 A26 1.84721 0.00001 0.00024 0.00001 0.00024 1.84745 A27 2.09305 -0.00005 0.00017 -0.00018 -0.00001 2.09304 A28 2.12910 0.00005 -0.00007 0.00021 0.00014 2.12923 A29 2.05972 -0.00000 -0.00010 -0.00001 -0.00011 2.05961 A30 2.07188 0.00001 0.00017 -0.00008 0.00009 2.07197 A31 2.13889 -0.00000 -0.00007 0.00007 0.00001 2.13890 A32 2.07095 -0.00000 -0.00009 0.00000 -0.00009 2.07087 A33 2.06350 0.00000 -0.00008 0.00005 -0.00002 2.06348 A34 2.08992 -0.00000 0.00019 -0.00011 0.00009 2.09001 A35 2.12869 0.00000 -0.00014 0.00008 -0.00006 2.12863 A36 2.08190 0.00001 -0.00007 0.00013 0.00006 2.08196 A37 2.05880 -0.00001 -0.00004 -0.00006 -0.00009 2.05871 A38 2.14129 -0.00000 0.00011 -0.00008 0.00003 2.14132 A39 2.06607 -0.00001 0.00016 -0.00024 -0.00009 2.06599 A40 2.04334 0.00002 0.00004 -0.00003 0.00000 2.04334 A41 2.08498 -0.00001 0.00002 -0.00008 -0.00006 2.08492 A42 2.15427 -0.00001 -0.00007 0.00014 0.00007 2.15434 A43 2.22777 0.00005 -0.00005 0.00009 0.00005 2.22782 A44 2.04217 -0.00001 0.00001 0.00002 0.00003 2.04220 A45 2.01323 -0.00004 0.00004 -0.00011 -0.00007 2.01316 A46 1.96801 0.00000 -0.00004 0.00005 0.00000 1.96801 A47 2.19014 0.00004 -0.00002 0.00008 0.00006 2.19020 A48 2.12366 -0.00004 0.00006 -0.00011 -0.00005 2.12361 A49 1.95044 0.00000 0.00008 -0.00001 0.00006 1.95050 A50 2.09944 -0.00001 -0.00009 -0.00000 -0.00009 2.09934 A51 2.23329 0.00001 0.00001 0.00002 0.00003 2.23331 A52 1.99502 -0.00000 -0.00010 0.00002 -0.00008 1.99494 A53 2.10101 -0.00002 0.00005 -0.00007 -0.00002 2.10099 A54 2.18711 0.00002 0.00004 0.00005 0.00010 2.18720 A55 2.12179 -0.00000 -0.00002 0.00002 0.00000 2.12179 A56 2.07971 0.00000 0.00001 -0.00002 -0.00001 2.07970 A57 2.08169 0.00000 0.00001 -0.00000 0.00001 2.08170 A58 2.10428 -0.00000 -0.00000 -0.00001 -0.00001 2.10427 A59 2.10955 0.00000 0.00006 -0.00002 0.00004 2.10958 A60 2.06935 0.00000 -0.00006 0.00003 -0.00003 2.06932 A61 2.08890 0.00000 -0.00005 0.00005 -0.00000 2.08890 A62 2.09928 -0.00000 -0.00003 0.00001 -0.00001 2.09926 A63 2.09500 -0.00000 0.00007 -0.00006 0.00002 2.09502 A64 2.09808 -0.00000 0.00008 -0.00007 0.00001 2.09809 A65 2.09193 0.00001 -0.00004 0.00004 -0.00000 2.09192 A66 2.09317 -0.00000 -0.00003 0.00003 -0.00001 2.09317 A67 2.08798 0.00000 -0.00006 0.00004 -0.00002 2.08796 A68 2.09445 -0.00000 0.00008 -0.00006 0.00002 2.09447 A69 2.10076 0.00000 -0.00002 0.00002 0.00000 2.10076 A70 2.10543 0.00000 0.00003 -0.00001 0.00001 2.10545 A71 2.07957 0.00000 0.00004 -0.00002 0.00002 2.07959 A72 2.09818 -0.00000 -0.00006 0.00003 -0.00003 2.09815 A73 3.14195 -0.00001 -0.00030 0.00019 -0.00011 3.14184 A74 3.14220 -0.00006 0.00023 -0.00232 -0.00209 3.14012 D1 -0.00600 -0.00002 -0.00005 -0.00017 -0.00023 -0.00623 D2 3.07984 -0.00001 -0.00003 0.00013 0.00010 3.07993 D3 0.00083 0.00002 -0.00006 0.00036 0.00030 0.00113 D4 3.13528 0.00001 0.00009 0.00004 0.00013 3.13541 D5 -2.86755 0.00002 0.00159 0.00042 0.00201 -2.86554 D6 -0.76377 0.00001 0.00180 0.00022 0.00201 -0.76176 D7 1.31127 0.00002 0.00193 0.00021 0.00213 1.31340 D8 0.00194 0.00001 0.00021 -0.00011 0.00010 0.00204 D9 3.13616 -0.00000 0.00008 -0.00008 -0.00001 3.13615 D10 -0.00484 -0.00001 -0.00009 -0.00007 -0.00016 -0.00499 D11 3.13813 -0.00000 0.00012 -0.00008 0.00004 3.13816 D12 -0.00464 0.00000 0.00016 -0.00026 -0.00010 -0.00474 D13 -3.10823 0.00000 0.00023 -0.00011 0.00011 -3.10812 D14 0.00166 -0.00001 -0.00023 0.00023 -0.00000 0.00166 D15 -3.13269 0.00001 -0.00010 0.00020 0.00010 -3.13259 D16 0.00629 0.00001 -0.00004 0.00021 0.00017 0.00646 D17 -3.13660 -0.00000 -0.00024 0.00023 -0.00001 -3.13662 D18 3.10594 0.00000 -0.00012 0.00006 -0.00006 3.10587 D19 -0.03696 -0.00000 -0.00031 0.00007 -0.00024 -0.03720 D20 1.78125 -0.00001 0.00016 -0.00015 0.00001 1.78126 D21 -0.33386 -0.00000 -0.00000 -0.00001 -0.00001 -0.33387 D22 -2.41329 0.00000 0.00017 -0.00006 0.00011 -2.41318 D23 -1.31426 -0.00000 0.00024 0.00003 0.00027 -1.31399 D24 2.85382 0.00000 0.00007 0.00017 0.00024 2.85406 D25 0.77438 0.00001 0.00025 0.00012 0.00037 0.77475 D26 0.00970 0.00001 0.00015 -0.00007 0.00008 0.00978 D27 -3.07855 -0.00000 0.00013 -0.00037 -0.00023 -3.07879 D28 -0.00920 0.00001 -0.00020 0.00036 0.00015 -0.00905 D29 -3.14042 -0.00000 -0.00018 0.00014 -0.00004 -3.14046 D30 1.14784 -0.00002 0.00035 0.00019 0.00054 1.14838 D31 -0.97121 0.00002 0.00004 0.00067 0.00071 -0.97050 D32 -3.01655 0.00001 -0.00030 0.00063 0.00033 -3.01622 D33 -3.04547 -0.00002 0.00044 0.00004 0.00048 -3.04499 D34 1.11867 0.00001 0.00014 0.00051 0.00065 1.11932 D35 -0.92667 0.00001 -0.00021 0.00048 0.00027 -0.92640 D36 -0.95477 -0.00002 0.00029 0.00017 0.00046 -0.95431 D37 -3.07382 0.00002 -0.00001 0.00064 0.00063 -3.07318 D38 1.16403 0.00001 -0.00035 0.00061 0.00025 1.16428 D39 -0.04365 0.00002 -0.00039 0.00078 0.00038 -0.04327 D40 -3.12885 0.00002 -0.00039 0.00034 -0.00005 -3.12891 D41 2.00297 0.00000 -0.00026 0.00051 0.00025 2.00323 D42 -1.08223 0.00000 -0.00026 0.00007 -0.00018 -1.08241 D43 -2.18201 -0.00001 -0.00008 0.00055 0.00047 -2.18153 D44 1.01598 -0.00001 -0.00008 0.00012 0.00004 1.01602 D45 0.10410 0.00001 -0.00019 -0.00017 -0.00036 0.10373 D46 -3.03208 0.00001 -0.00032 -0.00008 -0.00040 -3.03248 D47 -1.94267 -0.00000 0.00022 -0.00039 -0.00017 -1.94284 D48 1.20434 -0.00000 0.00009 -0.00030 -0.00021 1.20414 D49 2.24280 -0.00001 -0.00003 -0.00043 -0.00046 2.24233 D50 -0.89338 -0.00001 -0.00016 -0.00034 -0.00050 -0.89388 D51 -3.10939 -0.00001 -0.00028 -0.00016 -0.00044 -3.10983 D52 -0.02667 -0.00000 0.00005 -0.00024 -0.00019 -0.02685 D53 -0.02197 -0.00000 -0.00028 0.00027 -0.00002 -0.02199 D54 3.06075 0.00000 0.00005 0.00019 0.00024 3.06099 D55 0.05218 -0.00000 0.00094 -0.00064 0.00030 0.05248 D56 -3.12689 0.00001 0.00051 0.00026 0.00076 -3.12612 D57 -3.03405 -0.00000 0.00093 -0.00106 -0.00013 -3.03418 D58 0.07007 0.00000 0.00050 -0.00017 0.00033 0.07040 D59 3.13834 -0.00001 0.00028 -0.00067 -0.00039 3.13796 D60 -0.05334 -0.00000 -0.00016 -0.00003 -0.00019 -0.05354 D61 0.05330 -0.00002 -0.00003 -0.00060 -0.00064 0.05266 D62 -3.13839 -0.00000 -0.00048 0.00004 -0.00044 -3.13883 D63 -3.10844 0.00001 -0.00004 0.00035 0.00031 -3.10813 D64 0.08415 0.00001 -0.00002 0.00041 0.00038 0.08454 D65 0.08399 -0.00000 0.00042 -0.00031 0.00011 0.08411 D66 -3.00660 -0.00000 0.00044 -0.00025 0.00019 -3.00641 D67 -0.03651 0.00000 -0.00022 0.00040 0.00018 -0.03633 D68 3.05156 0.00000 -0.00024 0.00034 0.00010 3.05166 D69 3.06302 0.00000 -0.00069 0.00074 0.00005 3.06307 D70 -0.04025 -0.00001 -0.00025 -0.00017 -0.00042 -0.04067 D71 0.08051 -0.00001 -0.00041 -0.00010 -0.00051 0.08000 D72 -3.12150 0.00001 -0.00039 0.00023 -0.00016 -3.12166 D73 -3.06642 -0.00001 -0.00028 -0.00019 -0.00047 -3.06690 D74 0.01475 0.00001 -0.00026 0.00014 -0.00012 0.01463 D75 0.00455 -0.00002 0.00016 -0.00049 -0.00033 0.00422 D76 3.13518 -0.00001 0.00014 -0.00027 -0.00013 3.13505 D77 -3.12921 -0.00000 -0.00000 -0.00015 -0.00015 -3.12936 D78 0.00141 0.00000 -0.00002 0.00008 0.00006 0.00147 D79 -3.06768 -0.00001 -0.00111 -0.00055 -0.00166 -3.06933 D80 0.07389 -0.00001 -0.00112 -0.00052 -0.00163 0.07225 D81 0.08550 -0.00002 -0.00109 -0.00078 -0.00187 0.08363 D82 -3.05612 -0.00002 -0.00110 -0.00075 -0.00185 -3.05797 D83 -3.13873 0.00000 -0.00002 0.00002 -0.00000 -3.13873 D84 0.00904 -0.00000 -0.00011 -0.00003 -0.00014 0.00890 D85 0.00290 0.00000 -0.00002 -0.00001 -0.00002 0.00287 D86 -3.13252 -0.00000 -0.00010 -0.00007 -0.00017 -3.13269 D87 3.13900 -0.00000 0.00002 -0.00003 -0.00001 3.13899 D88 -0.00120 -0.00000 0.00003 -0.00003 0.00001 -0.00119 D89 -0.00262 -0.00000 0.00001 0.00000 0.00002 -0.00261 D90 3.14036 0.00000 0.00003 0.00001 0.00003 3.14039 D91 -0.00100 -0.00000 0.00001 -0.00002 -0.00001 -0.00101 D92 -3.14071 -0.00000 -0.00003 0.00000 -0.00002 -3.14073 D93 3.13455 0.00000 0.00010 0.00003 0.00013 3.13468 D94 -0.00515 0.00000 0.00006 0.00006 0.00012 -0.00503 D95 -0.00120 0.00000 -0.00001 0.00006 0.00005 -0.00114 D96 3.14100 0.00000 -0.00003 0.00010 0.00008 3.14107 D97 3.13851 0.00000 0.00003 0.00003 0.00006 3.13858 D98 -0.00248 0.00000 0.00001 0.00008 0.00009 -0.00239 D99 0.00146 -0.00000 0.00001 -0.00007 -0.00006 0.00140 D100 -3.14102 -0.00000 0.00002 -0.00003 -0.00000 -3.14102 D101 -3.14073 -0.00000 0.00002 -0.00011 -0.00009 -3.14081 D102 -0.00002 -0.00000 0.00004 -0.00007 -0.00003 -0.00005 D103 0.00046 0.00000 -0.00001 0.00003 0.00003 0.00049 D104 3.14065 0.00000 -0.00002 0.00003 0.00001 3.14066 D105 -3.14024 -0.00000 -0.00003 -0.00001 -0.00003 -3.14027 D106 -0.00006 -0.00000 -0.00004 -0.00001 -0.00005 -0.00010 Item Value Threshold Converged? Maximum Force 0.000076 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.008999 0.000006 NO RMS Displacement 0.001575 0.000004 NO Predicted change in Energy=-2.750609D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189137 5.358629 7.720214 2 9 0 -0.341540 7.427684 1.456840 3 9 0 2.953687 10.150683 4.815310 4 8 0 2.719511 5.927128 5.046729 5 1 0 1.774414 5.736926 4.977448 6 7 0 5.158477 6.081063 1.638033 7 7 0 4.909607 8.143931 2.530140 8 7 0 4.744155 7.193865 3.475598 9 7 0 1.878275 7.729283 8.746166 10 7 0 -0.095633 9.142006 15.947945 11 6 0 5.156382 7.426416 1.450116 12 6 0 4.890921 5.974096 2.926313 13 6 0 4.409698 7.545086 4.831857 14 6 0 2.908163 7.318128 5.134505 15 6 0 2.013845 8.098032 4.119665 16 6 0 1.195355 7.396867 3.229107 17 6 0 0.440382 8.113331 2.313089 18 6 0 0.426948 9.508890 2.297407 19 6 0 1.264542 10.204575 3.154659 20 6 0 2.048160 9.489790 4.021214 21 6 0 2.555736 7.843689 6.470037 22 6 0 2.198494 7.123362 7.592262 23 6 0 1.760848 5.505953 9.338768 24 6 0 1.638973 6.852597 9.725205 25 6 0 1.270013 7.321253 11.069290 26 6 0 1.097132 6.428990 12.135332 27 6 0 0.745982 6.893127 13.392820 28 6 0 0.563656 8.266518 13.599390 29 6 0 0.736644 9.168145 12.540264 30 6 0 1.087247 8.693687 11.287724 31 6 0 0.200715 8.749378 14.895139 32 1 0 5.348285 7.892234 0.492807 33 1 0 4.796014 5.062045 3.497476 34 1 0 1.168019 6.314194 3.191317 35 1 0 -0.284922 10.005821 1.637729 36 1 0 2.571338 8.921676 6.595375 37 1 0 1.607392 4.623173 9.945025 38 1 0 1.240011 5.362856 11.997374 39 1 0 0.614156 6.198433 14.214851 40 1 0 0.595147 10.230804 12.704096 41 1 0 1.222637 9.382556 10.461602 42 1 0 4.666531 8.592508 4.974391 43 1 0 4.990466 6.926591 5.520370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.065067 0.000000 3 F 5.655686 5.436227 0.000000 4 O 2.784244 4.950657 4.236368 0.000000 5 H 2.799620 4.441914 4.571458 0.966533 0.000000 6 N 6.806749 5.665369 5.614090 4.194217 4.766761 7 N 6.488122 5.407358 3.615893 4.005490 4.648916 8 N 5.283273 5.476709 3.707207 2.858715 3.632848 9 N 2.601771 7.625799 4.740393 4.200152 4.264213 10 N 9.339682 14.594228 11.586688 11.708842 11.638018 11 C 7.238399 5.497926 4.857781 4.595849 5.170508 12 C 5.537140 5.625915 4.976452 3.035356 3.738451 13 C 4.249011 5.829132 2.984858 2.349615 3.199275 14 C 3.323030 4.908950 2.850846 1.406476 1.951988 15 C 4.527583 3.617712 2.362330 2.463785 2.523478 16 C 5.031109 2.346045 3.631979 2.790508 2.479397 17 C 6.315340 1.347099 4.090063 4.176924 3.811266 18 C 7.052433 2.372455 3.624382 5.063954 4.819336 19 C 6.721783 3.629493 2.369362 4.898308 4.852053 20 C 5.546978 4.066813 1.373807 3.767619 3.882436 21 C 2.805862 5.805119 2.866829 2.392872 2.697543 22 C 1.769390 6.647389 4.176895 2.860450 2.989867 23 C 1.680729 8.380804 6.592272 4.417921 4.367453 24 C 2.560196 8.521679 6.059118 4.890009 4.878961 25 C 3.989109 9.747186 7.067722 6.349478 6.314670 26 C 4.672409 10.821153 8.419056 7.289189 7.223085 27 C 6.051101 11.997336 9.437124 8.630481 8.556457 28 C 6.757419 12.205103 9.296364 9.125156 9.066568 29 C 6.313084 11.270935 8.096640 8.401728 8.369374 30 C 5.006385 10.014513 6.891921 7.019128 7.002444 31 C 8.181109 13.514022 10.542554 10.549911 10.483892 32 H 8.284612 5.789583 5.433114 5.613403 6.126166 33 H 4.971447 6.012894 5.570018 2.731376 3.431595 34 H 4.739905 2.554807 4.532617 2.449388 1.972617 35 H 8.044500 2.585095 4.539448 6.106033 5.798108 36 H 3.755881 6.092735 2.196652 3.374548 3.659974 37 H 2.414354 9.149475 7.660277 5.189452 5.093640 38 H 4.381204 10.856688 8.800114 7.128730 7.050168 39 H 6.735439 12.852675 10.461599 9.410664 9.321417 40 H 7.149683 11.629086 8.234201 9.037136 9.015914 41 H 4.964002 9.346332 5.955432 6.595564 6.608406 42 H 4.912738 6.229827 2.321003 3.301570 4.064320 43 H 3.891692 6.722623 3.878189 2.525965 3.471752 6 7 8 9 10 6 N 0.000000 7 N 2.261243 0.000000 8 N 2.187839 1.350515 0.000000 9 N 8.000120 6.928195 6.023191 0.000000 10 N 15.548268 14.355698 13.519550 7.599850 0.000000 11 C 1.358415 1.319916 2.080045 8.004378 15.514959 12 C 1.320112 2.205785 1.345768 6.784350 14.299100 13 C 3.592290 2.430313 1.440367 4.665174 12.100230 14 C 4.338152 3.386804 2.477555 3.778070 11.370127 15 C 4.485017 3.303655 2.947360 4.643153 12.060182 16 C 4.468691 3.852574 3.563137 5.569095 12.902751 17 C 5.181335 4.474597 4.551846 6.602992 13.684107 18 C 5.879808 4.691643 5.038427 6.845425 13.665463 19 C 5.870796 4.233530 4.612492 6.145624 12.909194 20 C 5.193559 3.496071 3.582926 5.045138 12.122859 21 C 5.764493 4.599308 3.765383 2.377564 9.927040 22 C 6.730582 5.832390 4.840690 1.342079 8.896931 23 C 8.436585 7.951793 6.791607 2.303945 7.768438 24 C 8.853504 8.008342 6.986859 1.335799 6.853667 25 C 10.276519 9.318826 8.351649 2.435852 5.383438 26 C 11.260944 10.475480 9.427449 3.713137 4.828992 27 C 12.581915 11.700345 10.697061 4.855165 3.506343 28 C 12.998564 11.892460 11.005377 5.056740 2.591689 29 C 12.163114 10.893356 10.105746 4.215308 3.507942 30 C 10.794316 9.571203 8.755098 2.831133 4.828857 31 C 14.403131 13.245128 12.388236 6.454817 1.162058 32 H 2.151258 2.099171 3.122457 8.954634 16.433486 33 H 2.151117 3.232130 2.132563 6.570853 13.985295 34 H 4.288450 4.217176 3.693695 5.776097 13.127258 35 H 6.710762 5.589826 6.047848 7.771224 14.337513 36 H 6.271971 4.753790 4.176060 2.555003 9.727890 37 H 9.151053 8.847648 7.635524 3.340442 7.704232 38 H 11.098926 10.527527 9.394268 4.071573 5.627871 39 H 13.373145 12.600330 11.548997 5.817904 3.488844 40 H 12.668942 11.246287 10.564206 4.854816 3.490733 41 H 10.210097 8.833800 8.123774 2.471010 5.647624 42 H 4.204837 2.496931 2.051489 4.769258 11.974934 43 H 3.976894 3.229539 2.076823 4.553659 11.811469 11 12 13 14 15 11 C 0.000000 12 C 2.087789 0.000000 13 C 3.465226 2.516085 0.000000 14 C 4.317515 3.257893 1.548455 0.000000 15 C 4.177691 3.769982 2.559898 1.561395 0.000000 16 C 4.342283 3.971545 3.594826 2.563290 1.398088 17 C 4.843266 4.975908 4.735246 3.831798 2.395774 18 C 5.236616 5.728643 5.112950 4.359471 2.798104 19 C 5.076422 5.576713 4.447232 3.866892 2.435204 20 C 4.530905 4.651903 3.164786 2.587496 1.395658 21 C 5.668958 4.637504 2.491981 1.477858 2.425404 22 C 6.823995 5.508272 3.561897 2.565567 3.611510 23 C 8.800492 7.150950 5.611303 4.719760 5.832831 24 C 9.009913 7.587612 5.665802 4.785612 5.754451 25 C 10.375136 9.012984 6.986651 6.156721 7.032351 26 C 11.473718 9.970245 8.096882 7.285737 8.238748 27 C 12.742221 11.294817 9.334771 8.547246 9.436666 28 C 13.015520 11.742870 9.601153 8.834615 9.591486 29 C 12.064787 10.949339 8.691674 7.936203 8.583873 30 C 10.721118 9.580047 7.350931 6.562773 7.252203 31 C 14.390188 13.151160 10.974311 10.229796 10.946348 32 H 1.081783 3.132155 4.452956 5.275335 4.931019 33 H 3.148301 1.080310 2.845226 3.366565 4.164709 34 H 4.491755 3.747785 3.836007 2.794990 2.181589 35 H 6.024643 6.686150 6.188466 5.444899 3.883812 36 H 5.949113 5.246971 2.895611 2.195212 2.668020 37 H 9.623772 7.865677 6.521885 5.665323 6.795194 38 H 11.438570 9.797290 8.133491 7.328355 8.374861 39 H 13.604346 12.073613 10.210788 9.432331 10.367275 40 H 12.462806 11.496881 9.150739 8.434004 8.958453 41 H 10.025354 9.047347 6.725153 5.956578 6.518909 42 H 3.744361 3.331824 1.087828 2.177507 2.830514 43 H 4.104183 2.765192 1.092647 2.153643 3.492066 16 17 18 19 20 16 C 0.000000 17 C 1.386504 0.000000 18 C 2.432931 1.395712 0.000000 19 C 2.809547 2.400163 1.385794 0.000000 20 C 2.394794 2.719794 2.366476 1.369632 0.000000 21 C 3.543150 4.672006 4.971466 4.269976 2.993996 22 C 4.485333 5.651607 6.071623 5.482559 4.286603 23 C 6.420537 7.609350 8.208749 7.782453 6.650555 24 C 6.533935 7.613509 7.981045 7.385663 6.297438 25 C 7.840903 8.831010 9.079782 8.423477 7.415082 26 C 8.959200 9.987230 10.330522 9.743487 8.724211 27 C 10.186105 11.150906 11.404042 10.772860 9.811489 28 C 10.425838 11.288013 11.370883 10.646112 9.769421 29 C 9.489230 10.285694 10.253201 9.457401 8.625413 30 C 8.163010 9.016613 9.051317 8.274114 7.372876 31 C 11.786216 12.600396 12.622634 11.878055 11.054569 32 H 4.997955 5.239258 5.485409 5.395307 5.088484 33 H 4.299786 5.448361 6.348490 6.247754 5.237359 34 H 1.083678 2.130172 3.399168 3.891752 3.398204 35 H 3.395636 2.136281 1.090355 2.177480 3.374991 36 H 3.943366 4.851017 4.838984 3.897701 2.687522 37 H 7.277823 8.472872 9.151488 8.796514 7.679178 38 H 9.001205 10.099004 10.580171 10.081490 9.016863 39 H 11.066192 12.056076 12.370111 11.781342 10.807388 40 H 9.907919 10.605690 10.433055 9.572905 8.834749 41 H 7.500179 8.283786 8.203851 7.353155 6.493965 42 H 4.065050 5.017217 5.097064 4.181353 2.927375 43 H 4.458017 5.691947 6.154791 5.497661 4.180266 21 22 23 24 25 21 C 0.000000 22 C 1.380537 0.000000 23 C 3.785033 2.420296 0.000000 24 C 3.524037 2.221671 1.406285 0.000000 25 C 4.804077 3.604298 2.555570 1.470488 0.000000 26 C 6.018676 4.725953 3.018822 2.506341 1.400880 27 C 7.218289 5.984085 4.403356 3.774980 2.420060 28 C 7.414502 6.329699 5.216022 4.262017 2.791751 29 C 6.473866 5.549853 4.970938 3.755066 2.420591 30 C 5.107746 4.166200 3.796553 2.476990 1.401675 31 C 8.794813 7.743840 6.620203 5.691624 4.221381 32 H 6.597573 7.804781 9.839465 10.003850 11.349904 33 H 4.646774 5.269100 6.597725 7.208161 8.652692 34 H 3.874935 4.591835 6.228632 6.572926 7.942734 35 H 6.007940 7.066285 9.150956 8.891089 9.928700 36 H 1.085361 2.089671 4.455363 3.866035 4.926532 37 H 4.831834 3.483653 1.081849 2.240457 2.942351 38 H 6.199768 4.839740 2.712920 2.746134 2.167384 39 H 8.152224 6.871994 5.056740 4.651355 3.403737 40 H 6.957422 6.193364 5.916799 4.623381 3.404927 41 H 4.480832 3.780127 4.071668 2.667641 2.149535 42 H 2.693166 3.886238 6.084209 5.896069 7.092265 43 H 2.769629 3.482322 5.198924 5.377604 6.692387 26 27 28 29 30 26 C 0.000000 27 C 1.385643 0.000000 28 C 2.409268 1.400756 0.000000 29 C 2.792292 2.429536 1.401643 0.000000 30 C 2.418137 2.791040 2.408406 1.384518 0.000000 31 C 3.715414 2.449479 1.429631 2.451126 3.715169 32 H 12.480455 13.732798 13.957625 12.962886 11.633099 33 H 9.495410 10.847739 11.411843 10.728959 9.361182 34 H 8.945032 10.226629 10.606828 9.784372 8.439213 35 H 11.176021 12.203843 12.117202 10.982284 9.834986 36 H 6.251230 7.324765 7.315479 6.226440 4.926727 37 H 2.884230 4.216871 5.264763 5.305680 4.317693 38 H 1.084476 2.129099 3.384548 3.876639 3.409013 39 H 2.147283 1.084303 2.158314 3.411515 3.875329 40 H 3.876761 3.411332 2.158926 1.084485 2.147325 41 H 3.397156 3.875112 3.394923 2.145460 1.084135 42 H 8.288576 9.440792 9.556697 8.545046 7.258077 43 H 7.691773 8.943838 9.309276 8.508730 7.184714 31 32 33 34 35 31 C 0.000000 32 H 15.318595 0.000000 33 H 12.830430 4.164494 0.000000 34 H 11.993550 5.219846 3.850189 0.000000 35 H 13.325667 6.124632 7.329085 4.260609 0.000000 36 H 8.633401 6.783253 5.426133 4.511749 5.823388 37 H 6.596055 10.678271 7.206303 6.976042 10.077942 38 H 4.576648 12.475205 9.218672 8.857588 11.454465 39 H 2.672273 14.614221 11.560339 11.038046 13.171505 40 H 2.674111 13.310778 11.363328 10.303445 11.103586 41 H 4.593635 10.891231 8.940632 7.891443 8.973401 42 H 10.880688 4.586912 3.829127 4.539786 6.135768 43 H 10.684127 5.131948 2.757979 4.517812 7.237836 36 37 38 39 40 36 H 0.000000 37 H 5.534119 0.000000 38 H 6.604484 2.212292 0.000000 39 H 8.324844 4.658259 2.450936 0.000000 40 H 6.552527 6.331085 4.961071 4.306130 0.000000 41 H 4.120572 4.802771 4.303124 4.959411 2.478315 42 H 2.669415 7.058410 8.455411 10.370123 8.888674 43 H 3.314842 6.027313 7.646095 9.760959 9.046689 41 42 43 41 H 0.000000 42 H 6.526413 0.000000 43 H 6.681622 1.782780 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170076 0.0584875 0.0553471 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5398638554 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.002003 -0.001262 0.000717 Rot= 1.000000 0.000024 -0.000004 -0.000077 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2707 2479. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2479 1731. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10308841 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 -0.000010058 0.000009041 -0.000012470 2 9 -0.000005341 0.000004916 -0.000007017 3 9 -0.000004790 -0.000021854 -0.000006996 4 8 0.000042398 0.000034293 -0.000013994 5 1 -0.000030587 -0.000004770 -0.000002760 6 7 0.000008000 0.000010987 -0.000005183 7 7 0.000010808 0.000017069 0.000015933 8 7 -0.000004499 0.000005208 -0.000023721 9 7 -0.000018294 0.000009899 0.000023998 10 7 0.000051260 -0.000001984 -0.000009524 11 6 -0.000023947 -0.000028390 0.000010594 12 6 -0.000001456 -0.000000542 0.000013590 13 6 -0.000011641 0.000016518 -0.000003281 14 6 -0.000009427 -0.000088460 0.000020720 15 6 0.000002215 0.000057027 0.000010227 16 6 -0.000008927 -0.000026547 -0.000004531 17 6 0.000005246 0.000029039 0.000022203 18 6 -0.000005175 -0.000036989 -0.000010214 19 6 -0.000022816 0.000016570 -0.000033715 20 6 0.000032251 -0.000019634 0.000052084 21 6 0.000014795 0.000030505 -0.000023453 22 6 0.000009908 -0.000033631 0.000004415 23 6 0.000020910 -0.000017770 0.000017912 24 6 -0.000012939 0.000026756 -0.000014056 25 6 0.000010171 0.000001010 -0.000009280 26 6 -0.000011796 0.000012406 0.000005210 27 6 0.000010903 0.000007580 -0.000019094 28 6 0.000041866 0.000003060 -0.000004170 29 6 0.000007952 -0.000016587 0.000005025 30 6 0.000003485 0.000000358 0.000000345 31 6 -0.000090322 0.000004070 0.000017327 32 1 -0.000000416 0.000000686 -0.000002047 33 1 -0.000003389 -0.000011018 -0.000005985 34 1 -0.000007825 -0.000002125 -0.000018346 35 1 -0.000002749 0.000009927 -0.000000193 36 1 0.000003508 0.000006910 0.000007077 37 1 0.000003094 -0.000004787 0.000000508 38 1 -0.000001954 -0.000008204 -0.000002627 39 1 0.000002656 -0.000002884 0.000006564 40 1 0.000002655 0.000005539 0.000003974 41 1 0.000001375 0.000001313 -0.000001473 42 1 -0.000003920 0.000014026 -0.000000541 43 1 0.000006815 -0.000008538 -0.000003037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090322 RMS 0.000020083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077312 RMS 0.000011806 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -1.76D-07 DEPred=-2.75D-07 R= 6.40D-01 Trust test= 6.40D-01 RLast= 6.12D-03 DXMaxT set to 1.41D-01 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00239 0.00323 0.00872 0.01167 0.01196 Eigenvalues --- 0.01317 0.01461 0.01574 0.01720 0.01764 Eigenvalues --- 0.01796 0.01840 0.01975 0.02030 0.02070 Eigenvalues --- 0.02078 0.02079 0.02135 0.02138 0.02146 Eigenvalues --- 0.02179 0.02181 0.02194 0.02212 0.02215 Eigenvalues --- 0.02242 0.02292 0.02297 0.02347 0.02394 Eigenvalues --- 0.02457 0.02517 0.02525 0.03205 0.03789 Eigenvalues --- 0.04526 0.05517 0.06088 0.07155 0.07495 Eigenvalues --- 0.08036 0.08497 0.09368 0.11697 0.12890 Eigenvalues --- 0.15772 0.15893 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16008 0.16047 0.16231 Eigenvalues --- 0.16254 0.17700 0.20420 0.22037 0.22169 Eigenvalues --- 0.22979 0.23238 0.23335 0.23586 0.23736 Eigenvalues --- 0.23852 0.24021 0.24487 0.24885 0.24980 Eigenvalues --- 0.25025 0.25170 0.25234 0.25864 0.26203 Eigenvalues --- 0.27332 0.28047 0.30691 0.32488 0.34339 Eigenvalues --- 0.34513 0.34632 0.34966 0.35130 0.35313 Eigenvalues --- 0.35368 0.35393 0.35442 0.35525 0.35676 Eigenvalues --- 0.35792 0.35869 0.36085 0.36479 0.38303 Eigenvalues --- 0.39919 0.41098 0.41714 0.42355 0.42479 Eigenvalues --- 0.43336 0.44403 0.44621 0.45556 0.45722 Eigenvalues --- 0.46671 0.46738 0.46943 0.47006 0.48218 Eigenvalues --- 0.48926 0.49738 0.51745 0.52298 0.52888 Eigenvalues --- 0.53964 0.54209 0.54744 0.56126 0.57220 Eigenvalues --- 0.60005 0.65172 1.26948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.01518271D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94257 0.37875 -0.13853 -0.15497 -0.03696 RFO-DIIS coefs: 0.00353 0.00633 -0.00073 Iteration 1 RMS(Cart)= 0.00075938 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34366 -0.00001 -0.00001 -0.00003 -0.00004 3.34363 R2 3.17612 0.00001 -0.00006 0.00002 -0.00004 3.17608 R3 2.54565 0.00000 -0.00001 0.00002 0.00002 2.54566 R4 2.59612 -0.00002 -0.00006 0.00004 -0.00002 2.59610 R5 1.82648 0.00003 -0.00008 0.00008 0.00001 1.82649 R6 2.65786 -0.00003 0.00015 -0.00016 -0.00001 2.65785 R7 2.56703 -0.00001 0.00004 -0.00004 -0.00000 2.56703 R8 2.49465 -0.00000 -0.00002 0.00004 0.00003 2.49468 R9 2.55210 -0.00001 -0.00002 0.00003 0.00001 2.55211 R10 2.49428 0.00000 -0.00002 0.00001 -0.00000 2.49428 R11 2.54313 0.00000 -0.00000 -0.00002 -0.00002 2.54311 R12 2.72190 -0.00001 0.00002 -0.00001 0.00001 2.72191 R13 2.53616 0.00001 -0.00002 0.00003 0.00001 2.53617 R14 2.52429 -0.00003 0.00007 -0.00009 -0.00002 2.52427 R15 2.19597 -0.00002 0.00002 -0.00002 -0.00000 2.19597 R16 2.04427 0.00000 -0.00002 0.00003 0.00001 2.04428 R17 2.04149 0.00001 -0.00002 0.00003 0.00001 2.04150 R18 2.92616 -0.00001 -0.00000 -0.00001 -0.00001 2.92615 R19 2.05570 0.00001 -0.00001 0.00003 0.00001 2.05571 R20 2.06480 0.00001 -0.00003 0.00004 0.00001 2.06481 R21 2.95061 0.00001 -0.00004 -0.00001 -0.00005 2.95056 R22 2.79275 -0.00000 -0.00005 0.00004 -0.00000 2.79274 R23 2.64200 0.00004 -0.00006 0.00008 0.00002 2.64202 R24 2.63741 -0.00003 0.00005 -0.00004 0.00001 2.63742 R25 2.62011 0.00001 0.00000 0.00001 0.00001 2.62012 R26 2.04785 0.00000 -0.00001 0.00002 0.00001 2.04787 R27 2.63751 -0.00002 0.00006 -0.00010 -0.00004 2.63748 R28 2.61877 0.00000 -0.00000 0.00003 0.00002 2.61879 R29 2.06047 0.00001 -0.00001 0.00002 0.00001 2.06048 R30 2.58823 0.00004 -0.00007 0.00010 0.00004 2.58827 R31 2.60884 0.00001 -0.00001 0.00001 -0.00000 2.60883 R32 2.05103 0.00001 -0.00000 0.00001 0.00001 2.05105 R33 2.65749 0.00002 -0.00003 0.00007 0.00004 2.65754 R34 2.04440 0.00000 -0.00000 0.00001 0.00001 2.04441 R35 2.77882 -0.00001 0.00003 -0.00006 -0.00003 2.77879 R36 2.64728 -0.00001 0.00002 -0.00003 -0.00001 2.64727 R37 2.64878 -0.00000 0.00001 -0.00002 -0.00001 2.64877 R38 2.61849 -0.00001 0.00002 -0.00001 0.00000 2.61849 R39 2.04936 0.00001 -0.00003 0.00004 0.00000 2.04937 R40 2.64705 -0.00000 0.00001 -0.00002 -0.00001 2.64703 R41 2.04904 0.00001 -0.00002 0.00002 0.00000 2.04904 R42 2.64872 -0.00001 0.00002 -0.00003 -0.00001 2.64871 R43 2.70161 0.00002 -0.00004 0.00006 0.00002 2.70163 R44 2.61636 0.00000 -0.00001 0.00002 0.00001 2.61637 R45 2.04938 0.00001 -0.00002 0.00002 0.00000 2.04938 R46 2.04872 0.00000 -0.00001 0.00001 0.00000 2.04872 A1 1.55436 -0.00000 0.00001 -0.00002 -0.00001 1.55435 A2 1.90737 -0.00000 0.00004 -0.00006 -0.00001 1.90735 A3 1.78742 -0.00000 -0.00010 0.00013 0.00002 1.78745 A4 1.78577 -0.00002 -0.00009 0.00010 0.00001 1.78578 A5 1.91614 0.00001 0.00004 -0.00002 0.00001 1.91615 A6 2.11309 -0.00001 -0.00002 0.00004 0.00002 2.11311 A7 2.25320 -0.00001 -0.00001 -0.00002 -0.00003 2.25317 A8 1.95692 -0.00000 0.00003 -0.00005 -0.00002 1.95690 A9 2.01028 0.00001 0.00011 -0.00014 -0.00003 2.01026 A10 2.15149 -0.00001 -0.00006 0.00007 0.00000 2.15150 A11 2.12139 -0.00001 -0.00005 0.00007 0.00002 2.12141 A12 1.92514 -0.00001 0.00004 -0.00007 -0.00002 1.92512 A13 2.21701 -0.00001 0.00003 -0.00002 0.00001 2.21702 A14 2.14103 0.00001 -0.00008 0.00009 0.00001 2.14104 A15 1.95354 -0.00001 0.00003 -0.00006 -0.00004 1.95350 A16 1.87899 0.00001 -0.00003 0.00002 -0.00000 1.87899 A17 1.90910 -0.00000 0.00004 -0.00006 -0.00002 1.90908 A18 1.92246 -0.00000 0.00007 -0.00005 0.00002 1.92248 A19 1.88524 0.00001 -0.00002 0.00006 0.00004 1.88529 A20 1.91449 0.00000 -0.00009 0.00009 -0.00000 1.91449 A21 1.83675 -0.00000 -0.00000 0.00001 0.00001 1.83675 A22 1.95693 0.00001 0.00015 -0.00013 0.00002 1.95695 A23 1.95640 0.00003 -0.00028 0.00036 0.00008 1.95649 A24 1.93389 -0.00000 0.00002 -0.00006 -0.00003 1.93385 A25 1.93451 -0.00001 -0.00002 -0.00004 -0.00006 1.93445 A26 1.84745 -0.00002 0.00012 -0.00014 -0.00002 1.84744 A27 2.09304 0.00003 0.00011 -0.00006 0.00005 2.09309 A28 2.12923 -0.00004 -0.00006 0.00004 -0.00002 2.12921 A29 2.05961 0.00001 -0.00005 0.00003 -0.00003 2.05958 A30 2.07197 -0.00001 0.00009 -0.00009 0.00000 2.07197 A31 2.13890 0.00003 -0.00003 0.00010 0.00007 2.13897 A32 2.07087 -0.00001 -0.00004 -0.00003 -0.00007 2.07080 A33 2.06348 0.00000 -0.00004 0.00004 -0.00000 2.06347 A34 2.09001 -0.00002 0.00010 -0.00010 0.00000 2.09001 A35 2.12863 0.00001 -0.00008 0.00009 0.00001 2.12864 A36 2.08196 0.00000 -0.00002 0.00004 0.00002 2.08198 A37 2.05871 0.00001 -0.00003 0.00003 -0.00001 2.05870 A38 2.14132 -0.00001 0.00006 -0.00007 -0.00001 2.14131 A39 2.06599 -0.00000 0.00005 -0.00009 -0.00004 2.06595 A40 2.04334 -0.00002 -0.00001 -0.00002 -0.00003 2.04331 A41 2.08492 0.00002 0.00003 -0.00002 0.00000 2.08492 A42 2.15434 -0.00000 -0.00002 0.00005 0.00003 2.15437 A43 2.22782 0.00003 -0.00004 0.00010 0.00005 2.22787 A44 2.04220 -0.00001 0.00001 -0.00001 0.00001 2.04221 A45 2.01316 -0.00002 0.00003 -0.00009 -0.00006 2.01310 A46 1.96801 0.00001 -0.00003 0.00005 0.00002 1.96804 A47 2.19020 0.00002 -0.00002 0.00007 0.00005 2.19025 A48 2.12361 -0.00003 0.00005 -0.00011 -0.00006 2.12355 A49 1.95050 -0.00001 0.00004 -0.00003 0.00001 1.95051 A50 2.09934 0.00000 -0.00005 0.00002 -0.00004 2.09931 A51 2.23331 0.00001 0.00001 0.00002 0.00002 2.23334 A52 1.99494 0.00001 -0.00006 0.00005 -0.00001 1.99493 A53 2.10099 -0.00001 0.00003 -0.00006 -0.00003 2.10096 A54 2.18720 0.00001 0.00003 0.00001 0.00004 2.18725 A55 2.12179 -0.00000 -0.00001 0.00000 -0.00001 2.12179 A56 2.07970 0.00000 0.00000 0.00000 0.00000 2.07970 A57 2.08170 -0.00000 0.00000 -0.00000 0.00000 2.08170 A58 2.10427 0.00000 -0.00000 -0.00000 -0.00000 2.10426 A59 2.10958 -0.00000 0.00003 -0.00002 0.00001 2.10959 A60 2.06932 0.00000 -0.00003 0.00002 -0.00001 2.06931 A61 2.08890 0.00001 -0.00003 0.00003 0.00001 2.08891 A62 2.09926 -0.00000 -0.00001 0.00000 -0.00001 2.09926 A63 2.09502 -0.00000 0.00004 -0.00004 0.00000 2.09502 A64 2.09809 -0.00001 0.00004 -0.00004 -0.00000 2.09809 A65 2.09192 0.00000 -0.00002 0.00003 0.00001 2.09193 A66 2.09317 0.00000 -0.00002 0.00001 -0.00000 2.09317 A67 2.08796 0.00000 -0.00003 0.00003 -0.00000 2.08796 A68 2.09447 -0.00000 0.00004 -0.00004 -0.00000 2.09447 A69 2.10076 0.00000 -0.00001 0.00001 0.00000 2.10076 A70 2.10545 -0.00000 0.00001 -0.00001 0.00000 2.10545 A71 2.07959 0.00000 0.00002 -0.00001 0.00001 2.07960 A72 2.09815 0.00000 -0.00003 0.00002 -0.00001 2.09814 A73 3.14184 0.00000 -0.00011 0.00012 0.00000 3.14184 A74 3.14012 0.00008 0.00046 0.00113 0.00159 3.14171 D1 -0.00623 -0.00001 0.00013 -0.00038 -0.00025 -0.00648 D2 3.07993 -0.00000 0.00011 -0.00013 -0.00002 3.07991 D3 0.00113 0.00001 -0.00020 0.00050 0.00030 0.00144 D4 3.13541 0.00000 0.00001 0.00011 0.00012 3.13553 D5 -2.86554 0.00000 0.00079 -0.00017 0.00062 -2.86492 D6 -0.76176 -0.00000 0.00090 -0.00031 0.00060 -0.76116 D7 1.31340 -0.00000 0.00097 -0.00033 0.00065 1.31404 D8 0.00204 0.00001 -0.00004 0.00025 0.00021 0.00225 D9 3.13615 -0.00000 0.00004 -0.00009 -0.00004 3.13611 D10 -0.00499 -0.00000 0.00005 -0.00016 -0.00011 -0.00511 D11 3.13816 -0.00000 0.00011 -0.00019 -0.00008 3.13808 D12 -0.00474 0.00001 0.00001 0.00011 0.00013 -0.00462 D13 -3.10812 0.00001 0.00006 0.00010 0.00017 -3.10795 D14 0.00166 -0.00001 0.00002 -0.00023 -0.00021 0.00145 D15 -3.13259 0.00000 -0.00007 0.00010 0.00004 -3.13256 D16 0.00646 -0.00000 -0.00004 0.00003 -0.00001 0.00645 D17 -3.13662 -0.00000 -0.00010 0.00006 -0.00003 -3.13665 D18 3.10587 -0.00000 -0.00010 0.00005 -0.00005 3.10582 D19 -0.03720 0.00000 -0.00015 0.00007 -0.00008 -0.03728 D20 1.78126 -0.00000 0.00006 -0.00000 0.00006 1.78132 D21 -0.33387 0.00000 -0.00002 0.00008 0.00006 -0.33381 D22 -2.41318 0.00000 0.00008 -0.00001 0.00008 -2.41311 D23 -1.31399 -0.00000 0.00012 -0.00001 0.00011 -1.31389 D24 2.85406 0.00000 0.00004 0.00007 0.00011 2.85417 D25 0.77475 -0.00000 0.00014 -0.00002 0.00012 0.77487 D26 0.00978 0.00000 -0.00003 0.00015 0.00012 0.00990 D27 -3.07879 -0.00000 -0.00001 -0.00010 -0.00011 -3.07889 D28 -0.00905 0.00000 -0.00012 0.00024 0.00012 -0.00893 D29 -3.14046 0.00000 -0.00007 0.00005 -0.00001 -3.14047 D30 1.14838 -0.00001 0.00008 -0.00003 0.00005 1.14843 D31 -0.97050 -0.00001 -0.00011 0.00016 0.00004 -0.97046 D32 -3.01622 0.00002 -0.00027 0.00039 0.00012 -3.01610 D33 -3.04499 -0.00001 0.00011 -0.00007 0.00004 -3.04495 D34 1.11932 -0.00001 -0.00008 0.00011 0.00003 1.11935 D35 -0.92640 0.00002 -0.00024 0.00034 0.00011 -0.92629 D36 -0.95431 -0.00000 0.00002 0.00005 0.00007 -0.95424 D37 -3.07318 -0.00001 -0.00017 0.00023 0.00006 -3.07312 D38 1.16428 0.00002 -0.00032 0.00046 0.00014 1.16442 D39 -0.04327 0.00001 0.00001 0.00007 0.00008 -0.04319 D40 -3.12891 0.00001 0.00001 0.00003 0.00004 -3.12887 D41 2.00323 0.00000 0.00012 -0.00004 0.00008 2.00331 D42 -1.08241 0.00001 0.00012 -0.00008 0.00004 -1.08237 D43 -2.18153 -0.00002 0.00018 -0.00021 -0.00003 -2.18156 D44 1.01602 -0.00002 0.00018 -0.00025 -0.00006 1.01595 D45 0.10373 -0.00000 -0.00012 -0.00016 -0.00027 0.10346 D46 -3.03248 -0.00000 -0.00017 -0.00004 -0.00020 -3.03268 D47 -1.94284 -0.00001 0.00008 -0.00037 -0.00030 -1.94313 D48 1.20414 -0.00001 0.00003 -0.00025 -0.00023 1.20391 D49 2.24233 0.00001 -0.00001 -0.00020 -0.00021 2.24212 D50 -0.89388 0.00001 -0.00006 -0.00008 -0.00014 -0.89402 D51 -3.10983 0.00000 -0.00017 0.00008 -0.00009 -3.10992 D52 -0.02685 -0.00000 0.00004 -0.00010 -0.00007 -0.02692 D53 -0.02199 -0.00000 -0.00017 0.00012 -0.00005 -0.02204 D54 3.06099 -0.00001 0.00003 -0.00006 -0.00003 3.06096 D55 0.05248 0.00000 0.00046 -0.00033 0.00014 0.05262 D56 -3.12612 -0.00000 0.00033 -0.00022 0.00011 -3.12601 D57 -3.03418 0.00000 0.00046 -0.00036 0.00010 -3.03408 D58 0.07040 -0.00000 0.00033 -0.00026 0.00007 0.07047 D59 3.13796 -0.00000 0.00014 -0.00030 -0.00016 3.13780 D60 -0.05354 0.00000 -0.00011 0.00012 0.00001 -0.05353 D61 0.05266 0.00000 -0.00005 -0.00013 -0.00018 0.05248 D62 -3.13883 0.00001 -0.00030 0.00029 -0.00001 -3.13884 D63 -3.10813 0.00000 -0.00001 0.00019 0.00018 -3.10795 D64 0.08454 0.00000 -0.00001 0.00018 0.00017 0.08470 D65 0.08411 -0.00000 0.00025 -0.00024 0.00001 0.08412 D66 -3.00641 -0.00000 0.00025 -0.00025 -0.00000 -3.00642 D67 -0.03633 -0.00000 -0.00010 0.00011 0.00001 -0.03632 D68 3.05166 -0.00000 -0.00010 0.00013 0.00002 3.05168 D69 3.06307 -0.00000 -0.00033 0.00025 -0.00008 3.06299 D70 -0.04067 0.00000 -0.00019 0.00014 -0.00005 -0.04072 D71 0.08000 0.00000 -0.00021 0.00011 -0.00010 0.07990 D72 -3.12166 0.00001 -0.00023 0.00039 0.00015 -3.12150 D73 -3.06690 0.00000 -0.00016 -0.00001 -0.00017 -3.06706 D74 0.01463 0.00001 -0.00018 0.00027 0.00008 0.01472 D75 0.00422 -0.00001 0.00023 -0.00054 -0.00031 0.00391 D76 3.13505 -0.00001 0.00017 -0.00034 -0.00017 3.13488 D77 -3.12936 -0.00000 0.00000 -0.00011 -0.00011 -3.12947 D78 0.00147 0.00000 -0.00005 0.00009 0.00003 0.00150 D79 -3.06933 -0.00001 -0.00061 -0.00033 -0.00094 -3.07028 D80 0.07225 -0.00001 -0.00062 -0.00028 -0.00090 0.07135 D81 0.08363 -0.00001 -0.00055 -0.00055 -0.00110 0.08254 D82 -3.05797 -0.00001 -0.00056 -0.00049 -0.00105 -3.05902 D83 -3.13873 0.00000 -0.00002 0.00003 0.00001 -3.13872 D84 0.00890 -0.00000 -0.00006 -0.00001 -0.00007 0.00882 D85 0.00287 -0.00000 -0.00001 -0.00002 -0.00004 0.00284 D86 -3.13269 -0.00000 -0.00005 -0.00006 -0.00011 -3.13280 D87 3.13899 -0.00000 0.00002 -0.00002 -0.00001 3.13899 D88 -0.00119 -0.00000 0.00002 -0.00004 -0.00001 -0.00120 D89 -0.00261 0.00000 0.00001 0.00003 0.00004 -0.00257 D90 3.14039 0.00000 0.00001 0.00002 0.00003 3.14042 D91 -0.00101 0.00000 0.00001 0.00002 0.00003 -0.00098 D92 -3.14073 -0.00000 -0.00001 -0.00001 -0.00002 -3.14075 D93 3.13468 0.00000 0.00006 0.00005 0.00011 3.13479 D94 -0.00503 0.00000 0.00003 0.00003 0.00006 -0.00497 D95 -0.00114 -0.00000 -0.00001 -0.00002 -0.00003 -0.00117 D96 3.14107 -0.00000 -0.00003 -0.00006 -0.00009 3.14099 D97 3.13858 -0.00000 0.00001 0.00001 0.00002 3.13860 D98 -0.00239 -0.00000 -0.00000 -0.00004 -0.00004 -0.00242 D99 0.00140 0.00000 0.00001 0.00002 0.00003 0.00143 D100 -3.14102 0.00000 0.00002 -0.00001 0.00001 -3.14101 D101 -3.14081 0.00000 0.00002 0.00007 0.00009 -3.14073 D102 -0.00005 0.00000 0.00003 0.00003 0.00006 0.00001 D103 0.00049 -0.00000 -0.00000 -0.00003 -0.00003 0.00046 D104 3.14066 -0.00000 -0.00001 -0.00002 -0.00003 3.14063 D105 -3.14027 0.00000 -0.00001 0.00000 -0.00001 -3.14028 D106 -0.00010 0.00000 -0.00002 0.00002 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000077 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.004518 0.000006 NO RMS Displacement 0.000759 0.000004 NO Predicted change in Energy=-1.354054D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189149 5.358377 7.720321 2 9 0 -0.341568 7.427219 1.457101 3 9 0 2.953570 10.150405 4.815462 4 8 0 2.720081 5.926875 5.046695 5 1 0 1.775051 5.736507 4.976907 6 7 0 5.158468 6.081725 1.637725 7 7 0 4.909467 8.144441 2.530099 8 7 0 4.744256 7.194241 3.475472 9 7 0 1.878453 7.729101 8.746182 10 7 0 -0.094808 9.142575 15.947933 11 6 0 5.156034 7.427093 1.449917 12 6 0 4.891098 5.974558 2.926044 13 6 0 4.409881 7.545237 4.831814 14 6 0 2.908425 7.317908 5.134556 15 6 0 2.013910 8.097692 4.119841 16 6 0 1.195427 7.396482 3.229295 17 6 0 0.440202 8.112922 2.313458 18 6 0 0.426509 9.508460 2.297928 19 6 0 1.264097 10.204240 3.155131 20 6 0 2.047982 9.489470 4.021490 21 6 0 2.556041 7.843402 6.470124 22 6 0 2.198773 7.123088 7.592347 23 6 0 1.761027 5.505798 9.338889 24 6 0 1.639009 6.852481 9.725229 25 6 0 1.269945 7.321254 11.069229 26 6 0 1.095815 6.428976 12.135047 27 6 0 0.744578 6.893230 13.392470 28 6 0 0.563387 8.266743 13.599189 29 6 0 0.737627 9.168384 12.540286 30 6 0 1.088306 8.693810 11.287805 31 6 0 0.200255 8.749717 14.894855 32 1 0 5.347746 7.893040 0.492628 33 1 0 4.796408 5.062427 3.497123 34 1 0 1.168221 6.313804 3.191333 35 1 0 -0.285546 10.005327 1.638391 36 1 0 2.571627 8.921389 6.595516 37 1 0 1.607596 4.623028 9.945176 38 1 0 1.237699 5.362723 11.996963 39 1 0 0.611765 6.198515 14.214327 40 1 0 0.597011 10.231143 12.704233 41 1 0 1.224633 9.382699 10.461853 42 1 0 4.666511 8.592704 4.974436 43 1 0 4.990886 6.926785 5.520174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064882 0.000000 3 F 5.655623 5.436199 0.000000 4 O 2.784484 4.950749 4.236295 0.000000 5 H 2.800140 4.441578 4.571374 0.966536 0.000000 6 N 6.807207 5.665102 5.613710 4.194137 4.766217 7 N 6.488504 5.407320 3.615565 4.005530 4.648611 8 N 5.283721 5.476651 3.706890 2.858713 3.632557 9 N 2.601779 7.625636 4.740163 4.200305 4.264804 10 N 9.339711 14.594093 11.586209 11.709027 11.638775 11 C 7.238782 5.497607 4.857383 4.595795 5.169989 12 C 5.537626 5.625728 4.976104 3.035251 3.737975 13 C 4.249410 5.829141 2.984628 2.349616 3.199201 14 C 3.323146 4.908980 2.850771 1.406474 1.951979 15 C 4.527473 3.617733 2.362304 2.463775 2.523254 16 C 5.030971 2.346054 3.631953 2.790567 2.479038 17 C 6.315101 1.347108 4.090034 4.176989 3.810922 18 C 7.052123 2.372445 3.624377 5.063986 4.819037 19 C 6.721537 3.629505 2.369371 4.898343 4.851863 20 C 5.546820 4.066807 1.373796 3.767606 3.882273 21 C 2.805878 5.805148 2.866739 2.392935 2.697897 22 C 1.769371 6.647335 4.176775 2.860600 2.990430 23 C 1.680709 8.380653 6.592111 4.418147 4.368102 24 C 2.560206 8.521441 6.058893 4.890209 4.879597 25 C 3.989110 9.746856 7.067410 6.349653 6.315294 26 C 4.672405 10.820401 8.418824 7.289381 7.223562 27 C 6.051102 11.996578 9.436837 8.630667 8.556961 28 C 6.757424 12.204673 9.295967 9.125320 9.067192 29 C 6.313092 11.270905 8.096152 8.401870 8.370110 30 C 5.006387 10.014566 6.891451 7.019264 7.003192 31 C 8.181126 13.513541 10.542145 10.550081 10.484517 32 H 8.284974 5.789257 5.432741 5.613373 6.125646 33 H 4.972000 6.012714 5.569702 2.731222 3.431143 34 H 4.739923 2.554743 4.532634 2.449562 1.972255 35 H 8.044137 2.585081 4.539460 6.106072 5.797807 36 H 3.755866 6.092828 2.196577 3.374612 3.660314 37 H 2.414316 9.149325 7.660124 5.189678 5.094269 38 H 4.381203 10.855640 8.800003 7.128951 7.050507 39 H 6.735435 12.851668 10.461364 9.410859 9.321836 40 H 7.149694 11.629312 8.233626 9.037259 9.016712 41 H 4.964016 9.346787 5.954857 6.595682 6.609259 42 H 4.913052 6.229836 2.320748 3.301584 4.064285 43 H 3.892336 6.722653 3.878015 2.525977 3.471815 6 7 8 9 10 6 N 0.000000 7 N 2.261223 0.000000 8 N 2.187825 1.350520 0.000000 9 N 8.000157 6.928149 6.023229 0.000000 10 N 15.548240 14.355393 13.519424 7.599795 0.000000 11 C 1.358415 1.319916 2.080061 8.004326 15.514725 12 C 1.320128 2.205788 1.345756 6.784428 14.299133 13 C 3.592277 2.430334 1.440371 4.665213 12.100075 14 C 4.338049 3.386816 2.477525 3.778063 11.370045 15 C 4.484782 3.303592 2.947240 4.642978 12.059944 16 C 4.468487 3.852586 3.563102 5.568950 12.902608 17 C 5.181160 4.474624 4.551827 6.602713 13.683761 18 C 5.879610 4.691627 5.038368 6.845016 13.664856 19 C 5.870586 4.233458 4.612398 6.145209 12.908506 20 C 5.193283 3.495920 3.582752 5.044834 12.122373 21 C 5.764392 4.599243 3.765320 2.377527 9.926919 22 C 6.730658 5.832442 4.840786 1.342085 8.896891 23 C 8.436956 7.952027 6.791919 2.303946 7.768509 24 C 8.853722 8.008431 6.987047 1.335788 6.853663 25 C 10.276688 9.318825 8.351773 2.435809 5.383448 26 C 11.261417 10.475772 9.427884 3.713119 4.829007 27 C 12.582329 11.700553 10.697424 4.855136 3.506353 28 C 12.998681 11.892356 11.005434 5.056692 2.591698 29 C 12.162942 10.892959 10.105502 4.215240 3.507944 30 C 10.794131 9.570815 8.754840 2.831050 4.828865 31 C 14.403248 13.245008 12.388291 6.454780 1.162056 32 H 2.151263 2.099186 3.122480 8.954554 16.433174 33 H 2.151143 3.232140 2.132561 6.571014 13.985502 34 H 4.288313 4.217272 3.693769 5.776145 13.127378 35 H 6.710584 5.589830 6.047808 7.770765 14.336796 36 H 6.271773 4.753605 4.175887 2.554879 9.727615 37 H 9.151516 8.847942 7.635892 3.340455 7.704387 38 H 11.099694 10.528122 9.395010 4.071595 5.627879 39 H 13.373746 12.600717 11.549544 5.817887 3.488857 40 H 12.668550 11.245648 10.563733 4.854738 3.490728 41 H 10.209639 8.833120 8.123214 2.470910 5.647624 42 H 4.204840 2.496948 2.051497 4.769187 11.974563 43 H 3.976886 3.229530 2.076816 4.553908 11.811527 11 12 13 14 15 11 C 0.000000 12 C 2.087821 0.000000 13 C 3.465246 2.516061 0.000000 14 C 4.317434 3.257777 1.548451 0.000000 15 C 4.177456 3.769756 2.559842 1.561368 0.000000 16 C 4.342066 3.971375 3.594845 2.563310 1.398099 17 C 4.843051 4.975775 4.735265 3.831810 2.395789 18 C 5.236375 5.728486 5.112932 4.359459 2.798120 19 C 5.076168 5.576543 4.447192 3.866892 2.435247 20 C 4.530605 4.651658 3.164686 2.587463 1.395665 21 C 5.668841 4.637410 2.491924 1.477856 2.425366 22 C 6.824021 5.508368 3.561987 2.565599 3.611416 23 C 8.800757 7.151340 5.611548 4.719818 5.832695 24 C 9.010019 7.587869 5.665965 4.785637 5.754258 25 C 10.375165 9.013202 6.986753 6.156701 7.032093 26 C 11.474041 9.970778 8.097301 7.285783 8.238388 27 C 12.742470 11.295294 9.335116 8.547264 9.436291 28 C 13.015461 11.743050 9.601195 8.834563 9.591175 29 C 12.064440 10.949224 8.691410 7.936086 8.583658 30 C 10.720776 9.579907 7.350640 6.562653 7.252021 31 C 14.390116 13.151348 10.974357 10.229745 10.946022 32 H 1.081787 3.132190 4.452987 5.275279 4.930824 33 H 3.148337 1.080315 2.845197 3.366431 4.164481 34 H 4.491614 3.747703 3.836139 2.795113 2.181645 35 H 6.024418 6.686015 6.188459 5.444892 3.883833 36 H 5.948889 5.246789 2.895448 2.195219 2.668051 37 H 9.624117 7.866145 6.522161 5.665386 6.795065 38 H 11.439193 9.798124 8.134216 7.328485 8.374462 39 H 13.604777 12.074278 10.211312 9.432387 10.366848 40 H 12.462224 11.496551 9.150249 8.433835 8.958293 41 H 10.024734 9.046923 6.724538 5.956392 6.518843 42 H 3.744398 3.331822 1.087836 2.177524 2.830488 43 H 4.104214 2.765177 1.092653 2.153676 3.492040 16 17 18 19 20 16 C 0.000000 17 C 1.386509 0.000000 18 C 2.432926 1.395692 0.000000 19 C 2.809576 2.400172 1.385806 0.000000 20 C 2.394791 2.719782 2.366474 1.369653 0.000000 21 C 3.543159 4.671968 4.971372 4.269877 2.993905 22 C 4.485273 5.651461 6.071391 5.482335 4.286435 23 C 6.420416 7.609097 8.208373 7.782106 6.650318 24 C 6.533748 7.613160 7.980551 7.385191 6.297112 25 C 7.840649 8.830556 9.079150 8.422861 7.414656 26 C 8.958706 9.986446 10.329574 9.742681 8.723706 27 C 10.185611 11.150103 11.403047 10.771992 9.810942 28 C 10.425523 11.287451 11.370097 10.645339 9.768899 29 C 9.489140 10.285450 10.252724 9.456813 8.624965 30 C 8.162972 9.016450 9.050940 8.273614 7.372475 31 C 11.785877 12.599787 12.621785 11.877227 11.054021 32 H 4.997767 5.239061 5.485186 5.395068 5.088213 33 H 4.299606 5.448221 6.348330 6.247593 5.237129 34 H 1.083685 2.130141 3.399137 3.891785 3.398234 35 H 3.395634 2.136264 1.090361 2.177489 3.374999 36 H 3.943439 4.851042 4.838951 3.897639 2.687477 37 H 7.277705 8.472620 9.151110 8.796171 7.678949 38 H 9.000553 10.098012 10.579057 10.080623 9.016361 39 H 11.065565 12.055085 12.368938 11.780373 10.806805 40 H 9.907970 10.605643 10.432762 9.572412 8.834332 41 H 7.500387 8.283960 8.203809 7.352868 6.493656 42 H 4.065082 5.017239 5.097050 4.181309 2.927284 43 H 4.458055 5.691984 6.154791 5.497645 4.180203 21 22 23 24 25 21 C 0.000000 22 C 1.380536 0.000000 23 C 3.785005 2.420260 0.000000 24 C 3.524002 2.221655 1.406308 0.000000 25 C 4.804003 3.604261 2.555605 1.470473 0.000000 26 C 6.018656 4.725932 3.018818 2.506319 1.400875 27 C 7.218248 5.984058 4.403369 3.774960 2.420055 28 C 7.414409 6.329659 5.216063 4.262002 2.791751 29 C 6.473722 5.549801 4.970999 3.755056 2.420591 30 C 5.107592 4.166139 3.796610 2.476976 1.401670 31 C 8.794727 7.743812 6.620255 5.691621 4.221393 32 H 6.597465 7.804798 9.839706 10.003921 11.349885 33 H 4.646698 5.269240 6.598208 7.208521 8.653036 34 H 3.875072 4.591939 6.228704 6.572946 7.942704 35 H 6.007843 7.066027 9.150514 8.890518 9.927965 36 H 1.085367 2.089636 4.455270 3.865910 4.926349 37 H 4.831806 3.483618 1.081854 2.240496 2.942435 38 H 6.199818 4.839751 2.712876 2.746124 2.167388 39 H 8.152212 6.871976 5.056734 4.651333 3.403732 40 H 6.957243 6.193305 5.916871 4.623374 3.404928 41 H 4.480623 3.780060 4.071748 2.667645 2.149539 42 H 2.693069 3.886253 6.084347 5.896116 7.092231 43 H 2.769669 3.482576 5.199402 5.378020 6.692759 26 27 28 29 30 26 C 0.000000 27 C 1.385645 0.000000 28 C 2.409270 1.400750 0.000000 29 C 2.792288 2.429525 1.401638 0.000000 30 C 2.418129 2.791031 2.408406 1.384524 0.000000 31 C 3.715428 2.449488 1.429643 2.451131 3.715181 32 H 12.480718 13.732979 13.957496 12.962476 11.632709 33 H 9.496082 10.848367 11.412180 10.728997 9.361180 34 H 8.944749 10.226359 10.606756 9.784527 8.439412 35 H 11.174893 12.202651 12.116272 10.981743 9.834569 36 H 6.251124 7.324624 7.315260 6.226143 4.926419 37 H 2.884251 4.216925 5.264869 5.305818 4.317821 38 H 1.084478 2.129098 3.384547 3.876638 3.409012 39 H 2.147283 1.084305 2.158310 3.411506 3.875322 40 H 3.876758 3.411321 2.158922 1.084486 2.147332 41 H 3.397154 3.875104 3.394920 2.145459 1.084136 42 H 8.288905 9.441031 9.556581 8.544567 7.257576 43 H 7.692590 8.944569 9.309604 8.508640 7.184572 31 32 33 34 35 31 C 0.000000 32 H 15.318443 0.000000 33 H 12.830784 4.164533 0.000000 34 H 11.993459 5.219715 3.850090 0.000000 35 H 13.324654 6.124419 7.328942 4.260564 0.000000 36 H 8.633186 6.783037 5.425982 4.511930 5.823354 37 H 6.596172 10.678594 7.206871 6.976115 10.077490 38 H 4.576658 12.475765 9.219646 8.857116 11.453124 39 H 2.672282 14.614581 11.561159 11.037633 13.170086 40 H 2.674110 13.310128 11.363161 10.303742 11.103277 41 H 4.593640 10.890574 8.940346 7.891880 8.973393 42 H 10.880570 4.586962 3.829123 4.539920 6.135762 43 H 10.684469 5.131980 2.757968 4.517966 7.237845 36 37 38 39 40 36 H 0.000000 37 H 5.534030 0.000000 38 H 6.604475 2.212194 0.000000 39 H 8.324745 4.658271 2.450927 0.000000 40 H 6.552174 6.331243 4.961071 4.306123 0.000000 41 H 4.120165 4.802925 4.303132 4.959406 2.478313 42 H 2.669171 7.058580 8.456087 10.370569 8.887917 43 H 3.314758 6.027819 7.647320 9.761935 9.046305 41 42 43 41 H 0.000000 42 H 6.525516 0.000000 43 H 6.681045 1.782789 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170088 0.0584882 0.0553498 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5552630494 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000688 -0.000497 0.000347 Rot= 1.000000 0.000009 -0.000004 -0.000028 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37023507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3418. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1231 280. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3418. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1707 222. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10308851 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000017302 0.000012015 -0.000017638 2 9 -0.000007883 0.000006530 0.000002423 3 9 -0.000003317 -0.000011329 -0.000002422 4 8 0.000028420 0.000037205 -0.000003579 5 1 -0.000024679 -0.000005221 0.000004687 6 7 -0.000015767 -0.000000142 -0.000005719 7 7 -0.000016690 0.000022188 0.000017061 8 7 0.000003142 0.000014063 -0.000021571 9 7 -0.000012294 0.000001916 0.000018327 10 7 -0.000007189 -0.000005818 -0.000019008 11 6 0.000010189 -0.000037611 0.000028618 12 6 0.000009722 0.000000871 -0.000007623 13 6 0.000002131 0.000018832 -0.000008124 14 6 0.000009549 -0.000086386 0.000017941 15 6 -0.000013920 0.000063702 0.000000329 16 6 -0.000013223 -0.000026600 -0.000001373 17 6 0.000017390 0.000012456 0.000012449 18 6 -0.000005883 -0.000017300 -0.000007220 19 6 -0.000017579 0.000005895 -0.000026280 20 6 0.000020054 -0.000021368 0.000036298 21 6 0.000003829 0.000022155 -0.000018264 22 6 -0.000008559 -0.000020530 -0.000010403 23 6 -0.000009978 -0.000013523 0.000025108 24 6 0.000005721 0.000015122 -0.000016423 25 6 0.000008095 -0.000004451 -0.000003953 26 6 -0.000007997 0.000011265 0.000013393 27 6 0.000005665 -0.000001063 -0.000019993 28 6 -0.000009985 0.000003108 -0.000007889 29 6 0.000002467 -0.000016139 -0.000002458 30 6 0.000006720 0.000009265 0.000006394 31 6 0.000024758 0.000010088 0.000033156 32 1 -0.000003080 0.000000011 0.000000890 33 1 -0.000001856 -0.000007936 -0.000009024 34 1 -0.000004378 0.000000699 -0.000016168 35 1 0.000000307 0.000008481 0.000001733 36 1 0.000006156 0.000002576 0.000003348 37 1 0.000003409 -0.000001618 -0.000000057 38 1 -0.000001593 -0.000004259 -0.000001112 39 1 0.000000912 -0.000001981 0.000005285 40 1 0.000001259 0.000004630 0.000002907 41 1 0.000002219 -0.000000373 -0.000000217 42 1 -0.000005187 0.000007464 -0.000001522 43 1 0.000001624 -0.000006889 -0.000002309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086386 RMS 0.000016235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032387 RMS 0.000008571 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -1.07D-07 DEPred=-1.35D-07 R= 7.90D-01 Trust test= 7.90D-01 RLast= 3.01D-03 DXMaxT set to 1.41D-01 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00241 0.00253 0.00860 0.01168 0.01197 Eigenvalues --- 0.01312 0.01479 0.01572 0.01723 0.01793 Eigenvalues --- 0.01799 0.01838 0.02030 0.02051 0.02074 Eigenvalues --- 0.02078 0.02121 0.02138 0.02144 0.02179 Eigenvalues --- 0.02181 0.02185 0.02208 0.02215 0.02240 Eigenvalues --- 0.02245 0.02290 0.02333 0.02356 0.02397 Eigenvalues --- 0.02489 0.02515 0.02545 0.03478 0.04518 Eigenvalues --- 0.05504 0.05777 0.06547 0.07067 0.07542 Eigenvalues --- 0.07961 0.08500 0.09390 0.11734 0.12890 Eigenvalues --- 0.15727 0.15904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16009 0.16047 0.16198 Eigenvalues --- 0.16285 0.17738 0.20372 0.22041 0.22173 Eigenvalues --- 0.22978 0.23106 0.23572 0.23663 0.23709 Eigenvalues --- 0.23865 0.24064 0.24407 0.24891 0.24981 Eigenvalues --- 0.25026 0.25138 0.25242 0.25828 0.25867 Eigenvalues --- 0.27399 0.28058 0.31493 0.33067 0.34351 Eigenvalues --- 0.34491 0.34933 0.35058 0.35143 0.35313 Eigenvalues --- 0.35370 0.35431 0.35442 0.35522 0.35702 Eigenvalues --- 0.35794 0.35877 0.36263 0.36551 0.38531 Eigenvalues --- 0.39940 0.41063 0.41739 0.42249 0.42470 Eigenvalues --- 0.43548 0.44492 0.44544 0.45562 0.45774 Eigenvalues --- 0.46677 0.46774 0.46971 0.47213 0.48468 Eigenvalues --- 0.49230 0.49835 0.51732 0.52345 0.52413 Eigenvalues --- 0.53931 0.54078 0.54589 0.55802 0.57290 Eigenvalues --- 0.60508 0.67443 1.26917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.43703555D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38006 -0.08273 -0.13928 -0.15334 -0.02573 RFO-DIIS coefs: 0.02314 0.00038 -0.00306 0.00055 Iteration 1 RMS(Cart)= 0.00119844 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34363 -0.00001 -0.00005 -0.00001 -0.00006 3.34357 R2 3.17608 0.00002 -0.00009 0.00008 -0.00001 3.17607 R3 2.54566 -0.00000 0.00002 -0.00001 0.00001 2.54568 R4 2.59610 -0.00001 -0.00001 -0.00002 -0.00003 2.59607 R5 1.82649 0.00002 -0.00002 0.00004 0.00002 1.82651 R6 2.65785 -0.00003 0.00003 -0.00006 -0.00002 2.65783 R7 2.56703 -0.00001 0.00001 -0.00002 -0.00001 2.56702 R8 2.49468 -0.00002 0.00007 -0.00005 0.00002 2.49470 R9 2.55211 -0.00002 0.00004 -0.00005 -0.00001 2.55211 R10 2.49428 0.00001 -0.00000 0.00001 0.00000 2.49428 R11 2.54311 0.00001 -0.00005 0.00004 -0.00001 2.54310 R12 2.72191 -0.00001 0.00004 -0.00003 0.00000 2.72191 R13 2.53617 0.00001 0.00002 0.00000 0.00002 2.53619 R14 2.52427 -0.00001 -0.00001 -0.00002 -0.00002 2.52425 R15 2.19597 -0.00002 0.00000 -0.00001 -0.00001 2.19596 R16 2.04428 -0.00000 0.00001 -0.00001 0.00000 2.04429 R17 2.04150 0.00000 0.00000 0.00000 0.00001 2.04151 R18 2.92615 0.00000 0.00001 -0.00001 -0.00000 2.92615 R19 2.05571 0.00001 0.00001 0.00001 0.00002 2.05573 R20 2.06481 0.00000 0.00001 0.00000 0.00001 2.06482 R21 2.95056 0.00002 -0.00016 0.00014 -0.00001 2.95054 R22 2.79274 -0.00001 -0.00002 -0.00000 -0.00002 2.79272 R23 2.64202 0.00003 -0.00001 0.00005 0.00004 2.64206 R24 2.63742 -0.00003 0.00003 -0.00003 -0.00000 2.63742 R25 2.62012 -0.00000 0.00001 -0.00001 0.00001 2.62013 R26 2.04787 0.00000 0.00001 -0.00000 0.00001 2.04788 R27 2.63748 -0.00001 -0.00004 -0.00000 -0.00004 2.63744 R28 2.61879 -0.00001 0.00005 -0.00003 0.00002 2.61881 R29 2.06048 0.00000 0.00001 0.00000 0.00001 2.06050 R30 2.58827 0.00002 0.00002 0.00003 0.00005 2.58832 R31 2.60883 0.00000 -0.00002 0.00002 -0.00001 2.60883 R32 2.05105 0.00000 0.00001 0.00000 0.00001 2.05106 R33 2.65754 0.00001 0.00005 0.00000 0.00005 2.65759 R34 2.04441 0.00000 0.00001 -0.00000 0.00001 2.04442 R35 2.77879 0.00000 -0.00003 0.00001 -0.00002 2.77877 R36 2.64727 0.00000 -0.00001 0.00001 -0.00000 2.64726 R37 2.64877 0.00000 -0.00003 0.00002 -0.00000 2.64877 R38 2.61849 -0.00001 0.00003 -0.00003 -0.00001 2.61848 R39 2.04937 0.00000 -0.00001 0.00001 0.00000 2.04937 R40 2.64703 -0.00000 -0.00002 0.00001 -0.00001 2.64702 R41 2.04904 0.00001 -0.00000 0.00001 0.00001 2.04905 R42 2.64871 -0.00001 -0.00000 -0.00001 -0.00001 2.64870 R43 2.70163 0.00001 0.00001 0.00001 0.00003 2.70166 R44 2.61637 -0.00000 0.00002 -0.00002 0.00001 2.61638 R45 2.04938 0.00000 -0.00001 0.00001 0.00001 2.04939 R46 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 A1 1.55435 0.00000 -0.00000 0.00000 -0.00000 1.55435 A2 1.90735 0.00000 -0.00004 0.00003 -0.00001 1.90735 A3 1.78745 -0.00001 0.00007 -0.00008 -0.00001 1.78744 A4 1.78578 -0.00002 0.00011 -0.00013 -0.00002 1.78576 A5 1.91615 0.00001 -0.00005 0.00007 0.00003 1.91618 A6 2.11311 -0.00001 0.00007 -0.00007 0.00000 2.11311 A7 2.25317 -0.00000 -0.00003 -0.00000 -0.00003 2.25314 A8 1.95690 0.00000 -0.00001 -0.00001 -0.00001 1.95689 A9 2.01026 0.00003 -0.00012 0.00014 0.00002 2.01028 A10 2.15150 -0.00001 0.00004 -0.00006 -0.00002 2.15148 A11 2.12141 -0.00001 0.00008 -0.00008 -0.00000 2.12140 A12 1.92512 -0.00000 -0.00002 0.00000 -0.00002 1.92510 A13 2.21702 -0.00001 0.00006 -0.00007 -0.00001 2.21701 A14 2.14104 0.00001 -0.00004 0.00007 0.00003 2.14107 A15 1.95350 -0.00000 -0.00001 -0.00003 -0.00004 1.95346 A16 1.87899 0.00000 -0.00005 0.00005 0.00000 1.87899 A17 1.90908 -0.00000 0.00002 -0.00005 -0.00003 1.90905 A18 1.92248 -0.00000 0.00004 -0.00003 0.00001 1.92249 A19 1.88529 0.00000 0.00003 0.00001 0.00004 1.88533 A20 1.91449 0.00000 -0.00004 0.00005 0.00001 1.91450 A21 1.83675 0.00000 0.00000 0.00006 0.00006 1.83682 A22 1.95695 0.00001 -0.00000 0.00008 0.00008 1.95703 A23 1.95649 0.00001 -0.00009 0.00015 0.00006 1.95655 A24 1.93385 -0.00000 0.00002 -0.00008 -0.00006 1.93379 A25 1.93445 0.00000 -0.00002 -0.00004 -0.00007 1.93438 A26 1.84744 -0.00002 0.00010 -0.00018 -0.00008 1.84736 A27 2.09309 0.00002 0.00005 0.00002 0.00008 2.09317 A28 2.12921 -0.00003 0.00001 -0.00007 -0.00006 2.12915 A29 2.05958 0.00001 -0.00006 0.00004 -0.00002 2.05957 A30 2.07197 -0.00001 0.00003 -0.00005 -0.00002 2.07196 A31 2.13897 0.00002 0.00003 0.00008 0.00011 2.13908 A32 2.07080 -0.00001 -0.00006 -0.00004 -0.00010 2.07070 A33 2.06347 0.00000 -0.00001 0.00000 -0.00001 2.06346 A34 2.09001 -0.00001 0.00004 -0.00005 -0.00002 2.08999 A35 2.12864 0.00001 -0.00002 0.00005 0.00003 2.12867 A36 2.08198 -0.00000 0.00005 -0.00003 0.00002 2.08199 A37 2.05870 0.00001 -0.00006 0.00007 0.00001 2.05872 A38 2.14131 -0.00001 0.00001 -0.00004 -0.00003 2.14128 A39 2.06595 0.00000 -0.00009 0.00005 -0.00004 2.06591 A40 2.04331 -0.00001 -0.00005 0.00001 -0.00004 2.04327 A41 2.08492 0.00001 -0.00001 0.00002 0.00001 2.08493 A42 2.15437 -0.00000 0.00007 -0.00004 0.00003 2.15440 A43 2.22787 0.00000 -0.00002 0.00004 0.00002 2.22789 A44 2.04221 0.00000 0.00003 -0.00001 0.00003 2.04223 A45 2.01310 -0.00000 -0.00001 -0.00003 -0.00005 2.01305 A46 1.96804 0.00000 0.00002 0.00001 0.00003 1.96806 A47 2.19025 0.00000 0.00000 0.00003 0.00004 2.19029 A48 2.12355 -0.00001 -0.00001 -0.00004 -0.00006 2.12350 A49 1.95051 -0.00001 0.00004 -0.00004 -0.00000 1.95051 A50 2.09931 0.00000 -0.00005 0.00002 -0.00004 2.09927 A51 2.23334 0.00001 0.00002 0.00002 0.00004 2.23338 A52 1.99493 0.00001 -0.00004 0.00004 -0.00001 1.99492 A53 2.10096 -0.00001 -0.00001 -0.00003 -0.00004 2.10093 A54 2.18725 0.00000 0.00006 -0.00001 0.00005 2.18729 A55 2.12179 0.00000 0.00000 0.00000 0.00000 2.12179 A56 2.07970 0.00000 -0.00001 0.00001 0.00001 2.07971 A57 2.08170 -0.00000 0.00000 -0.00001 -0.00001 2.08169 A58 2.10426 0.00000 -0.00000 0.00001 0.00000 2.10427 A59 2.10959 -0.00000 0.00002 -0.00001 0.00001 2.10960 A60 2.06931 -0.00000 -0.00001 -0.00000 -0.00002 2.06930 A61 2.08891 0.00000 0.00000 0.00001 0.00001 2.08892 A62 2.09926 -0.00000 -0.00001 0.00000 -0.00001 2.09925 A63 2.09502 -0.00000 0.00001 -0.00001 -0.00000 2.09502 A64 2.09809 -0.00000 0.00000 -0.00001 -0.00001 2.09808 A65 2.09193 0.00000 0.00000 0.00001 0.00001 2.09194 A66 2.09317 0.00000 -0.00000 0.00000 -0.00000 2.09317 A67 2.08796 0.00000 -0.00001 0.00001 0.00000 2.08796 A68 2.09447 -0.00000 0.00001 -0.00001 -0.00001 2.09446 A69 2.10076 -0.00000 0.00000 -0.00000 0.00000 2.10076 A70 2.10545 -0.00000 0.00001 -0.00001 0.00000 2.10545 A71 2.07960 -0.00000 0.00001 -0.00000 0.00001 2.07961 A72 2.09814 0.00000 -0.00002 0.00001 -0.00001 2.09813 A73 3.14184 0.00000 -0.00001 0.00004 0.00002 3.14187 A74 3.14171 -0.00003 0.00025 -0.00053 -0.00029 3.14142 D1 -0.00648 0.00001 0.00005 0.00007 0.00012 -0.00636 D2 3.07991 0.00000 0.00022 0.00004 0.00026 3.08018 D3 0.00144 -0.00000 -0.00001 -0.00006 -0.00006 0.00137 D4 3.13553 0.00000 0.00004 0.00002 0.00006 3.13559 D5 -2.86492 -0.00000 0.00099 -0.00040 0.00060 -2.86432 D6 -0.76116 -0.00000 0.00102 -0.00041 0.00061 -0.76055 D7 1.31404 -0.00001 0.00107 -0.00047 0.00061 1.31465 D8 0.00225 -0.00001 -0.00002 -0.00012 -0.00014 0.00211 D9 3.13611 0.00000 -0.00002 -0.00000 -0.00002 3.13608 D10 -0.00511 0.00001 -0.00000 0.00011 0.00010 -0.00501 D11 3.13808 0.00000 0.00002 -0.00001 0.00001 3.13809 D12 -0.00462 -0.00000 -0.00003 -0.00002 -0.00005 -0.00466 D13 -3.10795 -0.00000 0.00008 -0.00004 0.00004 -3.10792 D14 0.00145 0.00001 0.00003 0.00009 0.00012 0.00157 D15 -3.13256 -0.00000 0.00004 -0.00003 0.00000 -3.13255 D16 0.00645 -0.00000 0.00002 -0.00006 -0.00004 0.00642 D17 -3.13665 0.00000 -0.00000 0.00005 0.00005 -3.13660 D18 3.10582 -0.00000 -0.00009 -0.00004 -0.00013 3.10569 D19 -0.03728 0.00000 -0.00012 0.00008 -0.00004 -0.03732 D20 1.78132 -0.00000 0.00002 0.00005 0.00006 1.78138 D21 -0.33381 0.00000 0.00000 0.00007 0.00007 -0.33375 D22 -2.41311 -0.00000 0.00007 0.00000 0.00007 -2.41304 D23 -1.31389 -0.00000 0.00015 0.00002 0.00016 -1.31372 D24 2.85417 0.00000 0.00013 0.00004 0.00017 2.85434 D25 0.77487 -0.00000 0.00019 -0.00003 0.00017 0.77504 D26 0.00990 -0.00000 -0.00008 -0.00006 -0.00014 0.00976 D27 -3.07889 -0.00000 -0.00024 -0.00004 -0.00028 -3.07917 D28 -0.00893 0.00000 0.00007 0.00002 0.00009 -0.00883 D29 -3.14047 0.00000 0.00001 0.00004 0.00005 -3.14042 D30 1.14843 -0.00000 0.00006 -0.00011 -0.00006 1.14837 D31 -0.97046 -0.00001 0.00005 -0.00021 -0.00016 -0.97062 D32 -3.01610 0.00001 -0.00007 0.00009 0.00002 -3.01608 D33 -3.04495 -0.00000 0.00002 -0.00009 -0.00007 -3.04502 D34 1.11935 -0.00001 0.00001 -0.00018 -0.00017 1.11918 D35 -0.92629 0.00001 -0.00010 0.00011 0.00001 -0.92628 D36 -0.95424 0.00000 0.00001 -0.00004 -0.00002 -0.95426 D37 -3.07312 -0.00001 0.00001 -0.00013 -0.00013 -3.07325 D38 1.16442 0.00001 -0.00011 0.00016 0.00005 1.16448 D39 -0.04319 -0.00000 0.00034 -0.00027 0.00007 -0.04313 D40 -3.12887 -0.00000 0.00016 -0.00006 0.00010 -3.12876 D41 2.00331 0.00000 0.00035 -0.00019 0.00016 2.00346 D42 -1.08237 0.00000 0.00017 0.00002 0.00020 -1.08217 D43 -2.18156 -0.00001 0.00039 -0.00040 -0.00001 -2.18157 D44 1.01595 -0.00001 0.00021 -0.00018 0.00003 1.01598 D45 0.10346 -0.00000 -0.00032 -0.00009 -0.00041 0.10305 D46 -3.03268 -0.00000 -0.00028 0.00001 -0.00027 -3.03295 D47 -1.94313 -0.00001 -0.00025 -0.00024 -0.00049 -1.94362 D48 1.20391 -0.00001 -0.00021 -0.00014 -0.00035 1.20357 D49 2.24212 0.00000 -0.00032 -0.00001 -0.00033 2.24179 D50 -0.89402 0.00001 -0.00028 0.00009 -0.00019 -0.89421 D51 -3.10992 0.00000 -0.00023 0.00019 -0.00004 -3.10996 D52 -0.02692 -0.00000 -0.00010 0.00003 -0.00007 -0.02699 D53 -0.02204 0.00000 -0.00006 -0.00002 -0.00008 -0.02212 D54 3.06096 -0.00000 0.00007 -0.00018 -0.00011 3.06085 D55 0.05262 -0.00000 0.00014 0.00001 0.00015 0.05277 D56 -3.12601 -0.00000 0.00041 -0.00036 0.00005 -3.12596 D57 -3.03408 0.00000 -0.00004 0.00022 0.00018 -3.03390 D58 0.07047 -0.00000 0.00024 -0.00015 0.00008 0.07056 D59 3.13780 0.00000 -0.00021 0.00014 -0.00007 3.13773 D60 -0.05353 0.00000 -0.00009 0.00012 0.00003 -0.05350 D61 0.05248 0.00001 -0.00033 0.00029 -0.00005 0.05244 D62 -3.13884 0.00000 -0.00022 0.00027 0.00005 -3.13880 D63 -3.10795 -0.00000 0.00020 -0.00007 0.00012 -3.10782 D64 0.08470 -0.00000 0.00020 -0.00009 0.00011 0.08481 D65 0.08412 -0.00000 0.00008 -0.00005 0.00003 0.08414 D66 -3.00642 -0.00000 0.00008 -0.00007 0.00001 -3.00641 D67 -0.03632 -0.00000 0.00008 -0.00011 -0.00002 -0.03634 D68 3.05168 -0.00000 0.00008 -0.00009 -0.00000 3.05168 D69 3.06299 -0.00000 0.00003 -0.00016 -0.00013 3.06286 D70 -0.04072 0.00000 -0.00025 0.00022 -0.00003 -0.04076 D71 0.07990 0.00001 -0.00026 0.00035 0.00009 0.07999 D72 -3.12150 0.00001 -0.00007 0.00032 0.00025 -3.12125 D73 -3.06706 0.00001 -0.00030 0.00025 -0.00005 -3.06711 D74 0.01472 0.00000 -0.00011 0.00022 0.00011 0.01483 D75 0.00391 0.00000 -0.00003 0.00003 -0.00000 0.00391 D76 3.13488 0.00000 0.00003 0.00001 0.00004 3.13492 D77 -3.12947 -0.00000 -0.00009 -0.00005 -0.00014 -3.12961 D78 0.00150 -0.00000 -0.00002 -0.00007 -0.00010 0.00141 D79 -3.07028 -0.00001 -0.00107 -0.00048 -0.00155 -3.07183 D80 0.07135 -0.00001 -0.00105 -0.00042 -0.00147 0.06988 D81 0.08254 -0.00001 -0.00114 -0.00046 -0.00160 0.08094 D82 -3.05902 -0.00001 -0.00112 -0.00040 -0.00152 -3.06054 D83 -3.13872 0.00000 -0.00001 0.00004 0.00003 -3.13869 D84 0.00882 -0.00000 -0.00009 -0.00000 -0.00009 0.00873 D85 0.00284 -0.00000 -0.00003 -0.00002 -0.00005 0.00278 D86 -3.13280 -0.00000 -0.00011 -0.00006 -0.00017 -3.13298 D87 3.13899 -0.00000 0.00000 -0.00003 -0.00003 3.13896 D88 -0.00120 -0.00000 0.00000 -0.00004 -0.00004 -0.00124 D89 -0.00257 0.00000 0.00002 0.00003 0.00005 -0.00252 D90 3.14042 0.00000 0.00002 0.00002 0.00004 3.14046 D91 -0.00098 -0.00000 0.00002 0.00000 0.00002 -0.00096 D92 -3.14075 0.00000 -0.00002 0.00000 -0.00001 -3.14076 D93 3.13479 0.00000 0.00010 0.00004 0.00014 3.13493 D94 -0.00497 0.00000 0.00007 0.00004 0.00010 -0.00487 D95 -0.00117 0.00000 -0.00000 0.00002 0.00002 -0.00116 D96 3.14099 0.00000 -0.00002 0.00001 -0.00001 3.14098 D97 3.13860 0.00000 0.00003 0.00002 0.00005 3.13865 D98 -0.00242 0.00000 0.00001 0.00002 0.00003 -0.00240 D99 0.00143 -0.00000 -0.00001 -0.00001 -0.00002 0.00142 D100 -3.14101 -0.00000 0.00001 -0.00001 -0.00001 -3.14102 D101 -3.14073 -0.00000 0.00002 -0.00001 0.00000 -3.14072 D102 0.00001 -0.00000 0.00003 -0.00001 0.00002 0.00003 D103 0.00046 0.00000 -0.00000 -0.00001 -0.00001 0.00044 D104 3.14063 0.00000 -0.00001 0.00000 -0.00000 3.14063 D105 -3.14028 -0.00000 -0.00002 -0.00001 -0.00003 -3.14031 D106 -0.00011 -0.00000 -0.00002 0.00000 -0.00002 -0.00012 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.007180 0.000006 NO RMS Displacement 0.001198 0.000004 NO Predicted change in Energy=-6.762231D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189869 5.358185 7.720505 2 9 0 -0.342097 7.426599 1.457943 3 9 0 2.953545 10.150083 4.815495 4 8 0 2.721022 5.926638 5.046803 5 1 0 1.776065 5.735977 4.976681 6 7 0 5.158341 6.082268 1.637323 7 7 0 4.909051 8.144958 2.529703 8 7 0 4.744386 7.194738 3.475146 9 7 0 1.879025 7.728948 8.746241 10 7 0 -0.095791 9.143016 15.947400 11 6 0 5.155571 7.427626 1.449497 12 6 0 4.891415 5.975073 2.925741 13 6 0 4.410199 7.545667 4.831554 14 6 0 2.908902 7.317725 5.134618 15 6 0 2.013933 8.097305 4.120159 16 6 0 1.195343 7.395994 3.229758 17 6 0 0.439708 8.112384 2.314214 18 6 0 0.425718 9.507900 2.298799 19 6 0 1.263432 10.203809 3.155786 20 6 0 2.047726 9.489092 4.021861 21 6 0 2.556669 7.843178 6.470229 22 6 0 2.199470 7.122861 7.592467 23 6 0 1.761394 5.505655 9.338967 24 6 0 1.639333 6.852378 9.725255 25 6 0 1.270042 7.321261 11.069143 26 6 0 1.093841 6.428901 12.134549 27 6 0 0.742398 6.893266 13.391870 28 6 0 0.563058 8.266968 13.598909 29 6 0 0.739335 9.168685 12.540416 30 6 0 1.090208 8.694004 11.288026 31 6 0 0.199705 8.750063 14.894483 32 1 0 5.346897 7.893585 0.492133 33 1 0 4.797107 5.062924 3.496862 34 1 0 1.168303 6.313313 3.191582 35 1 0 -0.286641 10.004686 1.639519 36 1 0 2.572179 8.921170 6.595653 37 1 0 1.607920 4.622877 9.945240 38 1 0 1.234140 5.362470 11.996209 39 1 0 0.607966 6.198473 14.213404 40 1 0 0.600143 10.231597 12.704608 41 1 0 1.228096 9.382970 10.462396 42 1 0 4.666435 8.593257 4.974066 43 1 0 4.991643 6.927472 5.519783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064622 0.000000 3 F 5.655490 5.436155 0.000000 4 O 2.784591 4.951010 4.236160 0.000000 5 H 2.800452 4.441434 4.571298 0.966546 0.000000 6 N 6.807439 5.665177 5.613289 4.193960 4.765608 7 N 6.488797 5.407335 3.615159 4.005522 4.648279 8 N 5.284085 5.476785 3.706442 2.858703 3.632288 9 N 2.601783 7.625227 4.739963 4.200371 4.265221 10 N 9.339752 14.592845 11.585850 11.709079 11.639090 11 C 7.239027 5.497675 4.857019 4.595716 5.169503 12 C 5.537930 5.625923 4.975663 3.035104 3.737503 13 C 4.249822 5.829215 2.984138 2.349661 3.199172 14 C 3.323194 4.909052 2.850629 1.406461 1.951971 15 C 4.527276 3.617750 2.362258 2.463826 2.523109 16 C 5.030761 2.346058 3.631920 2.790762 2.478837 17 C 6.314797 1.347115 4.089988 4.177190 3.810760 18 C 7.051755 2.372423 3.624372 5.064126 4.818909 19 C 6.721236 3.629503 2.369389 4.898438 4.851801 20 C 5.546582 4.066793 1.373781 3.767613 3.882184 21 C 2.805873 5.805118 2.866611 2.392965 2.698208 22 C 1.769341 6.647121 4.176634 2.860660 2.990829 23 C 1.680701 8.380051 6.591944 4.418234 4.368387 24 C 2.560220 8.520813 6.058692 4.890292 4.879959 25 C 3.989125 9.746038 7.067144 6.349716 6.315637 26 C 4.672418 10.818837 8.418684 7.289453 7.223617 27 C 6.051118 11.994966 9.436643 8.630729 8.557055 28 C 6.757453 12.203630 9.295639 9.125375 9.067531 29 C 6.313121 11.270563 8.095695 8.401916 8.370686 30 C 5.006411 10.014408 6.890998 7.019312 7.003814 31 C 8.181170 13.512429 10.541807 10.550146 10.484866 32 H 8.285194 5.789259 5.432437 5.613298 6.125135 33 H 4.972326 6.012950 5.569263 2.731016 3.430679 34 H 4.739938 2.554647 4.532658 2.449958 1.972123 35 H 8.043722 2.585068 4.539468 6.106234 5.797697 36 H 3.755837 6.092849 2.196504 3.374657 3.660644 37 H 2.414288 9.148641 7.659960 5.189747 5.094491 38 H 4.381219 10.853581 8.800014 7.129050 7.050317 39 H 6.735446 12.849619 10.461245 9.410923 9.321770 40 H 7.149731 11.629416 8.233058 9.037299 9.017441 41 H 4.964057 9.347356 5.954252 6.595734 6.610135 42 H 4.913451 6.229736 2.320095 3.301633 4.064270 43 H 3.893042 6.722831 3.877510 2.526083 3.471967 6 7 8 9 10 6 N 0.000000 7 N 2.261234 0.000000 8 N 2.187816 1.350517 0.000000 9 N 8.000136 6.928164 6.023297 0.000000 10 N 15.548388 14.355457 13.519623 7.599749 0.000000 11 C 1.358408 1.319918 2.080040 8.004312 15.514785 12 C 1.320137 2.205801 1.345751 6.784452 14.299359 13 C 3.592264 2.430333 1.440373 4.665319 12.100310 14 C 4.337903 3.386812 2.477493 3.778038 11.369965 15 C 4.484657 3.303564 2.947210 4.642685 12.059356 16 C 4.468454 3.852616 3.563204 5.568650 12.901842 17 C 5.181221 4.474654 4.551933 6.602244 13.682570 18 C 5.879645 4.691610 5.038393 6.844433 13.663433 19 C 5.870532 4.233365 4.612325 6.144678 12.907290 20 C 5.193110 3.495770 3.582587 5.044436 12.121589 21 C 5.764242 4.599187 3.765249 2.377494 9.926827 22 C 6.730639 5.832504 4.840878 1.342095 8.896861 23 C 8.437242 7.952342 6.792322 2.303952 7.768585 24 C 8.853876 8.008607 6.987304 1.335775 6.853668 25 C 10.276828 9.318953 8.351997 2.435763 5.383464 26 C 11.261974 10.476342 9.428586 3.713121 4.829024 27 C 12.582832 11.701043 10.698047 4.855117 3.506375 28 C 12.998811 11.892429 11.005624 5.056642 2.591708 29 C 12.162690 10.892609 10.105248 4.215152 3.507938 30 C 10.793839 9.570436 8.754537 2.830944 4.828868 31 C 14.403385 13.245070 12.388479 6.454741 1.162051 32 H 2.151251 2.099187 3.122462 8.954525 16.433173 33 H 2.151148 3.232161 2.132576 6.571062 13.985831 34 H 4.288299 4.217369 3.694007 5.776104 13.126920 35 H 6.710678 5.589833 6.047857 7.770108 14.335074 36 H 6.271573 4.753465 4.175717 2.554776 9.727407 37 H 9.151874 8.848317 7.636360 3.340475 7.704557 38 H 11.100630 10.529101 9.396146 4.071657 5.627890 39 H 13.374499 12.601469 11.550441 5.817888 3.488889 40 H 12.668026 11.244974 10.563154 4.854633 3.490707 41 H 10.208985 8.832311 8.122457 2.470766 5.647612 42 H 4.204864 2.496947 2.051510 4.769275 11.974769 43 H 3.976889 3.229500 2.076802 4.554205 11.812104 11 12 13 14 15 11 C 0.000000 12 C 2.087818 0.000000 13 C 3.465230 2.516040 0.000000 14 C 4.317374 3.257639 1.548450 0.000000 15 C 4.177415 3.769670 2.559781 1.561360 0.000000 16 C 4.342089 3.971447 3.594920 2.563378 1.398120 17 C 4.843139 4.975918 4.735290 3.831852 2.395798 18 C 5.236446 5.728558 5.112855 4.359466 2.798134 19 C 5.076156 5.576503 4.447027 3.866889 2.435287 20 C 4.530496 4.651492 3.164456 2.587410 1.395663 21 C 5.668750 4.637268 2.491855 1.477845 2.425278 22 C 6.824039 5.508387 3.562125 2.565597 3.611217 23 C 8.801031 7.151703 5.612004 4.719843 5.832357 24 C 9.010161 7.588089 5.666274 4.785634 5.753892 25 C 10.375270 9.013410 6.987021 6.156659 7.031642 26 C 11.474556 9.971443 8.098094 7.285841 8.237754 27 C 12.742917 11.295897 9.335814 8.547287 9.435632 28 C 13.015525 11.743253 9.601421 8.834493 9.590648 29 C 12.064117 10.949014 8.691145 7.935926 8.583309 30 C 10.720427 9.579644 7.350310 6.562486 7.251734 31 C 14.390174 13.151559 10.974579 10.229678 10.945482 32 H 1.081789 3.132187 4.452979 5.275234 4.930793 33 H 3.148336 1.080319 2.845191 3.366257 4.164376 34 H 4.491643 3.747885 3.836417 2.795339 2.181736 35 H 6.024535 6.686136 6.188389 5.444904 3.883853 36 H 5.948740 5.246580 2.895232 2.195231 2.668045 37 H 9.624453 7.866584 6.522672 5.665407 6.794709 38 H 11.440089 9.799201 8.135477 7.328662 8.373743 39 H 13.605471 12.075147 10.212298 9.432464 10.366094 40 H 12.461609 11.496054 9.149630 8.433609 8.958056 41 H 10.024010 9.046261 6.723678 5.956136 6.518776 42 H 3.744400 3.331837 1.087847 2.177540 2.830352 43 H 4.104175 2.765169 1.092658 2.153708 3.492022 16 17 18 19 20 16 C 0.000000 17 C 1.386514 0.000000 18 C 2.432931 1.395671 0.000000 19 C 2.809615 2.400172 1.385815 0.000000 20 C 2.394795 2.719762 2.366475 1.369679 0.000000 21 C 3.543139 4.671880 4.971225 4.269727 2.993754 22 C 4.485098 5.651184 6.071040 5.482020 4.286176 23 C 6.419987 7.608486 8.207677 7.781539 6.649916 24 C 6.533309 7.612506 7.979780 7.384532 6.296646 25 C 7.840097 8.829729 9.078171 8.422015 7.414072 26 C 8.957727 9.985038 10.328048 9.741502 8.722980 27 C 10.184617 11.148648 11.401439 10.770729 9.810162 28 C 10.424859 11.286428 11.368872 10.644280 9.768198 29 C 9.488875 10.284978 10.252031 9.456080 8.624404 30 C 8.162817 9.016138 9.050424 8.273019 7.371986 31 C 11.785186 12.598707 12.620485 11.876106 11.053292 32 H 4.997758 5.239118 5.485258 5.395078 5.088138 33 H 4.299682 5.448375 6.348402 6.247550 5.236953 34 H 1.083691 2.130090 3.399100 3.891824 3.398282 35 H 3.395646 2.136259 1.090368 2.177486 3.375005 36 H 3.943487 4.851009 4.838853 3.897520 2.687377 37 H 7.277231 8.471950 9.150360 8.795576 7.678535 38 H 8.999300 10.096246 10.577235 10.079311 9.015607 39 H 11.064337 12.053302 12.367025 11.778933 10.805954 40 H 9.907961 10.605522 10.432402 9.571871 8.833850 41 H 7.500680 8.284251 8.203884 7.352657 6.493346 42 H 4.065037 5.017098 5.096793 4.180962 2.926918 43 H 4.458208 5.692082 6.154755 5.497492 4.179990 21 22 23 24 25 21 C 0.000000 22 C 1.380531 0.000000 23 C 3.784988 2.420233 0.000000 24 C 3.523973 2.221643 1.406336 0.000000 25 C 4.803937 3.604229 2.555652 1.470463 0.000000 26 C 6.018685 4.725939 3.018822 2.506310 1.400872 27 C 7.218243 5.984049 4.403390 3.774948 2.420052 28 C 7.414322 6.329626 5.216126 4.261998 2.791757 29 C 6.473550 5.549738 4.971084 3.755051 2.420594 30 C 5.107405 4.166066 3.796695 2.476970 1.401669 31 C 8.794645 7.743790 6.620333 5.691630 4.221413 32 H 6.597389 7.804810 9.839944 10.004033 11.349952 33 H 4.646535 5.269254 6.598617 7.208783 8.653305 34 H 3.875252 4.592000 6.228516 6.572773 7.942435 35 H 6.007685 7.065639 9.149712 8.889631 9.926824 36 H 1.085374 2.089609 4.455209 3.865813 4.926193 37 H 4.831787 3.483589 1.081858 2.240548 2.942548 38 H 6.199956 4.839812 2.712828 2.746132 2.167396 39 H 8.152255 6.871985 5.056731 4.651322 3.403730 40 H 6.957012 6.193227 5.916973 4.623373 3.404933 41 H 4.480341 3.779966 4.071863 2.667656 2.149546 42 H 2.692997 3.886388 6.084810 5.896423 7.092490 43 H 2.769650 3.482877 5.200215 5.378626 6.693338 26 27 28 29 30 26 C 0.000000 27 C 1.385642 0.000000 28 C 2.409268 1.400745 0.000000 29 C 2.792278 2.429509 1.401633 0.000000 30 C 2.418120 2.791020 2.408407 1.384527 0.000000 31 C 3.715442 2.449501 1.429657 2.451137 3.715194 32 H 12.481170 13.733363 13.957511 12.962123 11.632342 33 H 9.496826 10.849055 11.412468 10.728870 9.360987 34 H 8.944024 10.225636 10.606392 9.784573 8.439562 35 H 11.173075 12.200722 12.114812 10.980942 9.833987 36 H 6.251100 7.324552 7.315063 6.225817 4.926075 37 H 2.884280 4.216996 5.265020 5.306010 4.318006 38 H 1.084480 2.129088 3.384539 3.876631 3.409012 39 H 2.147280 1.084309 2.158308 3.411496 3.875315 40 H 3.876751 3.411308 2.158916 1.084489 2.147337 41 H 3.397152 3.875094 3.394916 2.145455 1.084137 42 H 8.289776 9.441794 9.556783 8.544173 7.257111 43 H 7.693930 8.945782 9.310150 8.508493 7.184321 31 32 33 34 35 31 C 0.000000 32 H 15.318447 0.000000 33 H 12.831089 4.164529 0.000000 34 H 11.993074 5.219667 3.850309 0.000000 35 H 13.323088 6.124540 7.329068 4.260517 0.000000 36 H 8.632989 6.782915 5.425759 4.512148 5.823240 37 H 6.596343 10.678890 7.207366 6.975868 10.076618 38 H 4.576662 12.476581 9.220811 8.856066 11.450938 39 H 2.672295 14.615202 11.562121 11.036654 13.167770 40 H 2.674107 13.309489 11.362758 10.304049 11.102885 41 H 4.593643 10.889854 8.939759 7.892471 8.973522 42 H 10.880760 4.586969 3.829158 4.540079 6.135495 43 H 10.685013 5.131943 2.758004 4.518366 7.237816 36 37 38 39 40 36 H 0.000000 37 H 5.533972 0.000000 38 H 6.604597 2.212054 0.000000 39 H 8.324743 4.658286 2.450907 0.000000 40 H 6.551754 6.331466 4.961066 4.306114 0.000000 41 H 4.119650 4.803145 4.303143 4.959400 2.478308 42 H 2.668891 7.059108 8.457490 10.371670 8.887079 43 H 3.314534 6.028715 7.649324 9.763561 9.045674 41 42 43 41 H 0.000000 42 H 6.524384 0.000000 43 H 6.680058 1.782809 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169944 0.0584905 0.0553536 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.5779031236 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.001564 -0.000922 0.000551 Rot= 1.000000 0.000016 -0.000004 -0.000057 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3084. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2157 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3084. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1946 1830. Error on total polarization charges = 0.01012 SCF Done: E(RPBE1PBE) = -1753.10308859 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010289 0.000010737 -0.000021957 2 9 -0.000007826 0.000006424 0.000008009 3 9 -0.000004732 0.000006859 0.000004974 4 8 0.000011329 0.000039410 -0.000006155 5 1 -0.000013469 -0.000003903 0.000009837 6 7 0.000001881 -0.000001298 0.000004675 7 7 -0.000003465 0.000013458 0.000016208 8 7 -0.000000345 0.000015119 -0.000008800 9 7 -0.000012381 -0.000006715 0.000005232 10 7 0.000000447 -0.000002227 -0.000006971 11 6 -0.000005998 -0.000031952 0.000013302 12 6 0.000000781 -0.000000307 -0.000021029 13 6 0.000013605 0.000010585 -0.000009970 14 6 0.000027914 -0.000068155 0.000015287 15 6 -0.000024986 0.000051739 -0.000013342 16 6 -0.000014634 -0.000020600 0.000004184 17 6 0.000022190 -0.000006965 0.000004983 18 6 -0.000004422 0.000006195 -0.000002864 19 6 -0.000007693 -0.000004494 -0.000012361 20 6 0.000004069 -0.000019344 0.000010370 21 6 -0.000006170 0.000017045 -0.000010725 22 6 -0.000006498 -0.000005131 -0.000009700 23 6 -0.000007387 -0.000003522 0.000035190 24 6 0.000006004 -0.000000905 -0.000018824 25 6 0.000004508 -0.000008110 0.000001534 26 6 -0.000008234 0.000007434 0.000014219 27 6 0.000005973 -0.000007333 -0.000013478 28 6 -0.000004085 0.000007114 0.000004246 29 6 0.000003883 -0.000011089 -0.000005966 30 6 0.000005094 0.000013179 0.000009033 31 6 0.000010020 0.000002476 0.000009531 32 1 -0.000003429 0.000000102 0.000002041 33 1 -0.000001185 -0.000003242 -0.000009055 34 1 -0.000000229 0.000001893 -0.000006543 35 1 0.000002582 0.000004735 0.000003568 36 1 0.000007403 -0.000002524 -0.000000562 37 1 0.000004682 0.000001038 -0.000000718 38 1 -0.000001796 0.000000590 0.000000480 39 1 0.000001381 -0.000000074 0.000003248 40 1 0.000002030 0.000002501 0.000001920 41 1 0.000001935 -0.000001969 0.000000468 42 1 -0.000006714 -0.000003844 -0.000001945 43 1 -0.000002323 -0.000004931 -0.000001579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068155 RMS 0.000012885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035265 RMS 0.000006685 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -8.23D-08 DEPred=-6.76D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 3.51D-03 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00144 0.00247 0.00848 0.01163 0.01178 Eigenvalues --- 0.01203 0.01478 0.01566 0.01724 0.01794 Eigenvalues --- 0.01804 0.01850 0.02034 0.02062 0.02074 Eigenvalues --- 0.02078 0.02118 0.02138 0.02143 0.02179 Eigenvalues --- 0.02181 0.02182 0.02208 0.02215 0.02219 Eigenvalues --- 0.02256 0.02287 0.02309 0.02395 0.02456 Eigenvalues --- 0.02484 0.02526 0.02538 0.03833 0.04510 Eigenvalues --- 0.05509 0.06096 0.06537 0.06729 0.07490 Eigenvalues --- 0.08496 0.08583 0.09390 0.11908 0.12875 Eigenvalues --- 0.15758 0.15953 0.15985 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16029 0.16056 0.16146 Eigenvalues --- 0.16329 0.17773 0.20944 0.22040 0.22214 Eigenvalues --- 0.22758 0.22998 0.23553 0.23603 0.23790 Eigenvalues --- 0.23887 0.24055 0.24556 0.24901 0.24982 Eigenvalues --- 0.25015 0.25087 0.25279 0.25866 0.26642 Eigenvalues --- 0.27429 0.28149 0.31504 0.32893 0.34346 Eigenvalues --- 0.34627 0.34925 0.34962 0.35297 0.35344 Eigenvalues --- 0.35368 0.35388 0.35443 0.35522 0.35731 Eigenvalues --- 0.35796 0.35879 0.36301 0.38605 0.39511 Eigenvalues --- 0.39954 0.41232 0.41735 0.41822 0.42470 Eigenvalues --- 0.43716 0.44294 0.44959 0.45562 0.45912 Eigenvalues --- 0.46676 0.46868 0.46943 0.47314 0.48348 Eigenvalues --- 0.49149 0.50157 0.51670 0.52332 0.53823 Eigenvalues --- 0.54008 0.54459 0.55371 0.56795 0.57501 Eigenvalues --- 0.60972 0.68198 1.26873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.04451305D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.77542 -1.11397 -0.57473 -0.08672 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00291861 RMS(Int)= 0.00000304 Iteration 2 RMS(Cart)= 0.00000509 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 3.34357 -0.00001 -0.00013 -0.00001 -0.00014 3.34343 R2 3.17607 0.00003 -0.00006 0.00008 0.00002 3.17608 R3 2.54568 -0.00000 0.00004 -0.00001 0.00003 2.54570 R4 2.59607 0.00000 -0.00007 -0.00001 -0.00008 2.59599 R5 1.82651 0.00001 0.00003 -0.00000 0.00003 1.82654 R6 2.65783 -0.00004 -0.00004 -0.00006 -0.00010 2.65773 R7 2.56702 -0.00001 -0.00002 -0.00002 -0.00004 2.56698 R8 2.49470 -0.00002 0.00006 -0.00002 0.00004 2.49473 R9 2.55211 -0.00002 0.00000 -0.00001 -0.00001 2.55210 R10 2.49428 0.00001 0.00001 0.00001 0.00002 2.49430 R11 2.54310 0.00002 -0.00004 0.00002 -0.00002 2.54308 R12 2.72191 -0.00000 0.00002 0.00001 0.00003 2.72194 R13 2.53619 0.00001 0.00004 -0.00001 0.00003 2.53622 R14 2.52425 0.00000 -0.00006 0.00004 -0.00002 2.52423 R15 2.19596 -0.00001 -0.00002 0.00000 -0.00001 2.19595 R16 2.04429 -0.00000 0.00001 -0.00001 0.00001 2.04429 R17 2.04151 -0.00000 0.00002 -0.00002 0.00000 2.04151 R18 2.92615 0.00001 -0.00001 0.00003 0.00002 2.92616 R19 2.05573 -0.00000 0.00004 -0.00003 0.00001 2.05575 R20 2.06482 0.00000 0.00003 -0.00001 0.00002 2.06484 R21 2.95054 0.00003 -0.00008 0.00013 0.00005 2.95059 R22 2.79272 -0.00000 -0.00004 -0.00002 -0.00006 2.79267 R23 2.64206 0.00001 0.00008 -0.00002 0.00006 2.64212 R24 2.63742 -0.00001 0.00001 -0.00002 -0.00000 2.63742 R25 2.62013 -0.00001 0.00002 -0.00002 0.00000 2.62013 R26 2.04788 -0.00000 0.00003 -0.00001 0.00002 2.04790 R27 2.63744 0.00000 -0.00010 0.00005 -0.00004 2.63739 R28 2.61881 -0.00001 0.00005 -0.00004 0.00001 2.61882 R29 2.06050 -0.00000 0.00003 -0.00002 0.00001 2.06051 R30 2.58832 0.00000 0.00012 -0.00004 0.00008 2.58840 R31 2.60883 0.00001 -0.00002 0.00003 0.00001 2.60884 R32 2.05106 -0.00000 0.00003 -0.00002 0.00001 2.05107 R33 2.65759 -0.00000 0.00013 -0.00005 0.00007 2.65766 R34 2.04442 -0.00000 0.00002 -0.00001 0.00001 2.04443 R35 2.77877 0.00001 -0.00006 0.00006 -0.00000 2.77877 R36 2.64726 0.00000 -0.00002 0.00002 0.00000 2.64727 R37 2.64877 0.00001 -0.00001 0.00002 0.00000 2.64877 R38 2.61848 -0.00001 -0.00000 -0.00001 -0.00001 2.61847 R39 2.04937 -0.00000 0.00001 -0.00002 -0.00001 2.04936 R40 2.64702 0.00000 -0.00003 0.00001 -0.00002 2.64701 R41 2.04905 0.00000 0.00002 -0.00000 0.00001 2.04906 R42 2.64870 -0.00000 -0.00003 0.00001 -0.00002 2.64868 R43 2.70166 -0.00000 0.00006 -0.00003 0.00004 2.70170 R44 2.61638 -0.00000 0.00002 -0.00001 0.00001 2.61638 R45 2.04939 0.00000 0.00001 -0.00000 0.00001 2.04939 R46 2.04872 -0.00000 0.00001 -0.00001 -0.00000 2.04872 A1 1.55435 0.00001 -0.00000 0.00004 0.00003 1.55438 A2 1.90735 0.00000 -0.00002 0.00004 0.00001 1.90736 A3 1.78744 -0.00001 0.00001 -0.00002 -0.00001 1.78743 A4 1.78576 -0.00002 -0.00002 0.00001 -0.00002 1.78574 A5 1.91618 0.00000 0.00005 -0.00003 0.00002 1.91619 A6 2.11311 -0.00001 0.00002 -0.00001 0.00001 2.11312 A7 2.25314 0.00001 -0.00008 0.00004 -0.00003 2.25311 A8 1.95689 0.00001 -0.00003 0.00004 0.00001 1.95690 A9 2.01028 0.00002 0.00000 0.00001 0.00002 2.01029 A10 2.15148 -0.00001 -0.00002 0.00001 -0.00001 2.15147 A11 2.12140 -0.00001 0.00002 -0.00002 -0.00000 2.12140 A12 1.92510 0.00001 -0.00004 0.00003 -0.00001 1.92509 A13 2.21701 -0.00001 -0.00000 -0.00004 -0.00004 2.21697 A14 2.14107 0.00001 0.00005 0.00000 0.00005 2.14112 A15 1.95346 0.00001 -0.00009 0.00007 -0.00003 1.95343 A16 1.87899 -0.00000 0.00000 -0.00002 -0.00002 1.87898 A17 1.90905 -0.00000 -0.00006 0.00004 -0.00002 1.90903 A18 1.92249 -0.00001 0.00004 -0.00004 -0.00000 1.92249 A19 1.88533 -0.00000 0.00010 -0.00005 0.00006 1.88538 A20 1.91450 0.00000 0.00001 0.00000 0.00001 1.91452 A21 1.83682 -0.00000 0.00011 0.00003 0.00013 1.83695 A22 1.95703 0.00000 0.00015 -0.00008 0.00007 1.95710 A23 1.95655 0.00000 0.00015 -0.00006 0.00009 1.95664 A24 1.93379 0.00001 -0.00012 0.00007 -0.00005 1.93374 A25 1.93438 0.00001 -0.00016 0.00014 -0.00002 1.93437 A26 1.84736 -0.00002 -0.00013 -0.00009 -0.00022 1.84714 A27 2.09317 -0.00001 0.00017 -0.00014 0.00003 2.09320 A28 2.12915 0.00000 -0.00011 0.00008 -0.00003 2.12912 A29 2.05957 0.00001 -0.00006 0.00006 0.00000 2.05957 A30 2.07196 -0.00001 -0.00002 -0.00002 -0.00004 2.07192 A31 2.13908 0.00001 0.00025 -0.00005 0.00020 2.13928 A32 2.07070 0.00000 -0.00023 0.00006 -0.00016 2.07054 A33 2.06346 0.00000 -0.00002 -0.00000 -0.00002 2.06344 A34 2.08999 -0.00001 -0.00002 -0.00001 -0.00003 2.08997 A35 2.12867 0.00001 0.00005 -0.00001 0.00005 2.12872 A36 2.08199 -0.00000 0.00005 -0.00004 0.00001 2.08200 A37 2.05872 0.00001 0.00001 0.00004 0.00005 2.05876 A38 2.14128 -0.00000 -0.00006 -0.00000 -0.00006 2.14123 A39 2.06591 0.00000 -0.00011 0.00008 -0.00003 2.06588 A40 2.04327 0.00001 -0.00010 0.00010 -0.00000 2.04327 A41 2.08493 -0.00000 0.00002 -0.00001 0.00000 2.08493 A42 2.15440 -0.00000 0.00008 -0.00007 0.00000 2.15440 A43 2.22789 -0.00001 0.00007 -0.00005 0.00003 2.22792 A44 2.04223 0.00000 0.00005 -0.00000 0.00005 2.04228 A45 2.01305 0.00001 -0.00013 0.00005 -0.00008 2.01297 A46 1.96806 -0.00001 0.00006 -0.00005 0.00001 1.96808 A47 2.19029 -0.00000 0.00010 -0.00003 0.00007 2.19036 A48 2.12350 0.00001 -0.00014 0.00007 -0.00007 2.12343 A49 1.95051 -0.00001 0.00001 -0.00004 -0.00003 1.95048 A50 2.09927 0.00000 -0.00010 0.00001 -0.00008 2.09919 A51 2.23338 0.00001 0.00009 0.00002 0.00011 2.23349 A52 1.99492 0.00000 -0.00003 0.00000 -0.00003 1.99489 A53 2.10093 -0.00000 -0.00009 0.00001 -0.00007 2.10085 A54 2.18729 -0.00000 0.00012 -0.00002 0.00010 2.18740 A55 2.12179 0.00001 0.00000 0.00003 0.00003 2.12182 A56 2.07971 -0.00000 0.00001 -0.00001 0.00000 2.07971 A57 2.08169 -0.00001 -0.00001 -0.00002 -0.00004 2.08165 A58 2.10427 0.00000 0.00000 0.00002 0.00002 2.10429 A59 2.10960 -0.00000 0.00003 -0.00001 0.00003 2.10963 A60 2.06930 -0.00000 -0.00003 -0.00001 -0.00005 2.06925 A61 2.08892 0.00000 0.00002 -0.00001 0.00001 2.08893 A62 2.09925 0.00000 -0.00002 0.00001 -0.00001 2.09924 A63 2.09502 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A64 2.09808 -0.00000 -0.00002 -0.00000 -0.00002 2.09806 A65 2.09194 0.00000 0.00002 -0.00000 0.00002 2.09195 A66 2.09317 0.00000 -0.00000 0.00001 0.00000 2.09317 A67 2.08796 0.00000 0.00001 0.00001 0.00001 2.08798 A68 2.09446 -0.00000 -0.00001 -0.00000 -0.00001 2.09445 A69 2.10076 -0.00000 0.00000 -0.00001 -0.00000 2.10076 A70 2.10545 0.00000 0.00000 0.00001 0.00001 2.10546 A71 2.07961 -0.00000 0.00003 -0.00001 0.00002 2.07963 A72 2.09813 0.00000 -0.00003 0.00001 -0.00003 2.09810 A73 3.14187 0.00000 0.00003 -0.00002 0.00002 3.14188 A74 3.14142 -0.00001 0.00036 -0.00034 0.00002 3.14144 D1 -0.00636 0.00000 0.00003 -0.00000 0.00002 -0.00634 D2 3.08018 0.00000 0.00046 -0.00013 0.00033 3.08051 D3 0.00137 -0.00000 0.00011 -0.00002 0.00009 0.00147 D4 3.13559 0.00000 0.00020 0.00008 0.00028 3.13587 D5 -2.86432 -0.00000 0.00165 -0.00061 0.00103 -2.86329 D6 -0.76055 0.00000 0.00165 -0.00056 0.00109 -0.75946 D7 1.31465 -0.00002 0.00169 -0.00077 0.00092 1.31557 D8 0.00211 0.00000 -0.00010 0.00006 -0.00004 0.00207 D9 3.13608 0.00000 -0.00007 0.00008 0.00001 3.13609 D10 -0.00501 -0.00000 0.00009 -0.00011 -0.00002 -0.00502 D11 3.13809 -0.00000 -0.00004 0.00003 -0.00001 3.13808 D12 -0.00466 -0.00000 -0.00001 -0.00008 -0.00008 -0.00475 D13 -3.10792 -0.00000 0.00019 -0.00012 0.00007 -3.10785 D14 0.00157 -0.00000 0.00007 0.00001 0.00008 0.00164 D15 -3.13255 -0.00000 0.00004 -0.00001 0.00003 -3.13252 D16 0.00642 0.00000 -0.00006 0.00012 0.00007 0.00648 D17 -3.13660 0.00000 0.00007 -0.00001 0.00006 -3.13654 D18 3.10569 0.00000 -0.00027 0.00017 -0.00010 3.10560 D19 -0.03732 0.00000 -0.00015 0.00004 -0.00011 -0.03743 D20 1.78138 0.00000 0.00015 -0.00002 0.00013 1.78151 D21 -0.33375 0.00000 0.00016 0.00000 0.00016 -0.33358 D22 -2.41304 -0.00000 0.00018 -0.00001 0.00017 -2.41288 D23 -1.31372 -0.00000 0.00038 -0.00007 0.00031 -1.31341 D24 2.85434 0.00000 0.00039 -0.00005 0.00034 2.85468 D25 0.77504 -0.00000 0.00041 -0.00006 0.00035 0.77539 D26 0.00976 -0.00000 -0.00017 0.00003 -0.00014 0.00962 D27 -3.07917 -0.00000 -0.00059 0.00016 -0.00044 -3.07961 D28 -0.00883 0.00000 0.00026 -0.00004 0.00021 -0.00862 D29 -3.14042 0.00000 0.00008 -0.00003 0.00005 -3.14037 D30 1.14837 -0.00000 -0.00002 0.00021 0.00019 1.14856 D31 -0.97062 -0.00001 -0.00019 0.00025 0.00005 -0.97056 D32 -3.01608 0.00001 0.00014 0.00022 0.00037 -3.01571 D33 -3.04502 0.00000 -0.00005 0.00020 0.00015 -3.04487 D34 1.11918 -0.00001 -0.00023 0.00024 0.00001 1.11919 D35 -0.92628 0.00001 0.00011 0.00022 0.00033 -0.92595 D36 -0.95426 0.00000 0.00005 0.00015 0.00020 -0.95406 D37 -3.07325 -0.00001 -0.00013 0.00019 0.00006 -3.07318 D38 1.16448 0.00001 0.00021 0.00017 0.00038 1.16486 D39 -0.04313 -0.00001 0.00020 -0.00001 0.00019 -0.04293 D40 -3.12876 -0.00001 0.00021 -0.00010 0.00010 -3.12866 D41 2.00346 -0.00000 0.00035 0.00002 0.00037 2.00383 D42 -1.08217 -0.00000 0.00036 -0.00008 0.00028 -1.08190 D43 -2.18157 0.00000 0.00001 0.00017 0.00019 -2.18138 D44 1.01598 0.00000 0.00002 0.00008 0.00009 1.01608 D45 0.10305 -0.00000 -0.00095 -0.00003 -0.00098 0.10207 D46 -3.03295 0.00000 -0.00065 0.00004 -0.00062 -3.03357 D47 -1.94362 -0.00000 -0.00108 -0.00011 -0.00119 -1.94481 D48 1.20357 -0.00000 -0.00078 -0.00005 -0.00083 1.20273 D49 2.24179 -0.00001 -0.00076 -0.00022 -0.00098 2.24081 D50 -0.89421 -0.00001 -0.00047 -0.00015 -0.00062 -0.89483 D51 -3.10996 0.00000 -0.00017 0.00006 -0.00011 -3.11007 D52 -0.02699 -0.00000 -0.00019 0.00001 -0.00017 -0.02716 D53 -0.02212 0.00000 -0.00018 0.00015 -0.00002 -0.02214 D54 3.06085 -0.00000 -0.00019 0.00011 -0.00009 3.06077 D55 0.05277 -0.00001 0.00038 -0.00028 0.00010 0.05287 D56 -3.12596 -0.00000 0.00023 -0.00002 0.00021 -3.12574 D57 -3.03390 -0.00001 0.00037 -0.00036 0.00001 -3.03389 D58 0.07056 -0.00000 0.00023 -0.00010 0.00012 0.07068 D59 3.13773 0.00000 -0.00026 0.00022 -0.00004 3.13769 D60 -0.05350 -0.00000 0.00004 -0.00011 -0.00007 -0.05357 D61 0.05244 0.00001 -0.00026 0.00027 0.00001 0.05245 D62 -3.13880 0.00000 0.00004 -0.00007 -0.00003 -3.13882 D63 -3.10782 -0.00001 0.00037 -0.00033 0.00004 -3.10779 D64 0.08481 -0.00000 0.00033 -0.00022 0.00012 0.08493 D65 0.08414 -0.00000 0.00006 0.00001 0.00007 0.08422 D66 -3.00641 0.00000 0.00003 0.00012 0.00015 -3.00625 D67 -0.03634 0.00000 -0.00002 0.00005 0.00003 -0.03632 D68 3.05168 -0.00000 0.00002 -0.00007 -0.00005 3.05162 D69 3.06286 0.00000 -0.00028 0.00027 -0.00001 3.06285 D70 -0.04076 0.00000 -0.00013 0.00000 -0.00013 -0.04088 D71 0.07999 0.00001 0.00005 0.00028 0.00033 0.08032 D72 -3.12125 0.00001 0.00053 0.00013 0.00066 -3.12059 D73 -3.06711 0.00000 -0.00024 0.00021 -0.00003 -3.06714 D74 0.01483 0.00000 0.00024 0.00006 0.00031 0.01514 D75 0.00391 0.00000 -0.00024 0.00004 -0.00019 0.00371 D76 3.13492 0.00000 -0.00005 0.00003 -0.00003 3.13490 D77 -3.12961 -0.00000 -0.00033 -0.00007 -0.00040 -3.13001 D78 0.00141 -0.00000 -0.00014 -0.00009 -0.00023 0.00117 D79 -3.07183 -0.00001 -0.00352 -0.00025 -0.00377 -3.07560 D80 0.06988 -0.00001 -0.00335 -0.00026 -0.00361 0.06627 D81 0.08094 -0.00001 -0.00372 -0.00023 -0.00395 0.07699 D82 -3.06054 -0.00001 -0.00355 -0.00024 -0.00379 -3.06433 D83 -3.13869 0.00000 0.00005 -0.00001 0.00004 -3.13865 D84 0.00873 -0.00000 -0.00023 -0.00002 -0.00024 0.00849 D85 0.00278 -0.00000 -0.00012 0.00000 -0.00012 0.00267 D86 -3.13298 -0.00000 -0.00040 -0.00000 -0.00040 -3.13338 D87 3.13896 -0.00000 -0.00005 0.00001 -0.00005 3.13891 D88 -0.00124 -0.00000 -0.00007 0.00000 -0.00007 -0.00131 D89 -0.00252 0.00000 0.00011 -0.00000 0.00011 -0.00242 D90 3.14046 0.00000 0.00009 -0.00001 0.00008 3.14055 D91 -0.00096 0.00000 0.00006 -0.00000 0.00005 -0.00091 D92 -3.14076 -0.00000 -0.00004 0.00000 -0.00004 -3.14080 D93 3.13493 0.00000 0.00033 0.00000 0.00033 3.13527 D94 -0.00487 0.00000 0.00023 0.00001 0.00024 -0.00463 D95 -0.00116 0.00000 0.00001 0.00001 0.00002 -0.00114 D96 3.14098 0.00000 -0.00006 0.00002 -0.00004 3.14094 D97 3.13865 0.00000 0.00011 0.00000 0.00011 3.13876 D98 -0.00240 0.00000 0.00003 0.00002 0.00005 -0.00235 D99 0.00142 -0.00000 -0.00002 -0.00001 -0.00003 0.00139 D100 -3.14102 -0.00000 -0.00001 0.00001 -0.00000 -3.14102 D101 -3.14072 -0.00000 0.00006 -0.00003 0.00003 -3.14069 D102 0.00003 -0.00000 0.00007 -0.00001 0.00005 0.00008 D103 0.00044 -0.00000 -0.00005 0.00001 -0.00004 0.00040 D104 3.14063 0.00000 -0.00003 0.00001 -0.00001 3.14061 D105 -3.14031 -0.00000 -0.00005 -0.00001 -0.00006 -3.14037 D106 -0.00012 -0.00000 -0.00003 -0.00000 -0.00003 -0.00016 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.017563 0.000006 NO RMS Displacement 0.002919 0.000004 NO Predicted change in Energy=-9.753273D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191279 5.357811 7.720867 2 9 0 -0.343547 7.424650 1.460442 3 9 0 2.953338 10.149615 4.815500 4 8 0 2.723143 5.926146 5.047129 5 1 0 1.778309 5.734950 4.976604 6 7 0 5.158099 6.084002 1.635893 7 7 0 4.908391 8.146384 2.528878 8 7 0 4.744804 7.195886 3.474221 9 7 0 1.880194 7.728617 8.746334 10 7 0 -0.097580 9.144128 15.946326 11 6 0 5.154611 7.429381 1.448373 12 6 0 4.892013 5.976407 2.924471 13 6 0 4.411195 7.546344 4.830909 14 6 0 2.910225 7.317296 5.134803 15 6 0 2.014178 8.096424 4.120905 16 6 0 1.195227 7.394711 3.231106 17 6 0 0.438563 8.110792 2.316169 18 6 0 0.423814 9.506277 2.300828 19 6 0 1.261841 10.202608 3.157173 20 6 0 2.047246 9.488224 4.022581 21 6 0 2.558320 7.842704 6.470485 22 6 0 2.201021 7.122406 7.592713 23 6 0 1.762191 5.505367 9.339167 24 6 0 1.639934 6.852158 9.725297 25 6 0 1.270105 7.321291 11.068949 26 6 0 1.088909 6.428754 12.133371 27 6 0 0.737008 6.893384 13.390458 28 6 0 0.562167 8.267539 13.598277 29 6 0 0.743372 9.169427 12.540776 30 6 0 1.094669 8.694483 11.288600 31 6 0 0.198305 8.750926 14.893620 32 1 0 5.345134 7.895628 0.490985 33 1 0 4.798465 5.064066 3.495415 34 1 0 1.168577 6.312015 3.192742 35 1 0 -0.289378 10.002760 1.642209 36 1 0 2.573833 8.920694 6.595981 37 1 0 1.608720 4.622566 9.945417 38 1 0 1.225358 5.361907 11.994413 39 1 0 0.598672 6.198419 14.211206 40 1 0 0.607651 10.232700 12.705563 41 1 0 1.236329 9.383617 10.463750 42 1 0 4.666775 8.594100 4.973430 43 1 0 4.993525 6.928433 5.518659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.063292 0.000000 3 F 5.655377 5.436110 0.000000 4 O 2.784737 4.951203 4.236075 0.000000 5 H 2.800671 4.440805 4.571205 0.966561 0.000000 6 N 6.808545 5.665353 5.612494 4.194099 4.764995 7 N 6.489652 5.407893 3.614389 4.005790 4.647988 8 N 5.285169 5.477130 3.705793 2.858915 3.632022 9 N 2.601745 7.623755 4.739655 4.200426 4.265671 10 N 9.339874 14.589652 11.585094 11.709158 11.639427 11 C 7.239953 5.498173 4.856215 4.595954 5.169036 12 C 5.539137 5.626000 4.974949 3.035160 3.736938 13 C 4.250831 5.829445 2.983724 2.349747 3.199135 14 C 3.323281 4.909122 2.850587 1.406408 1.951942 15 C 4.526709 3.617762 2.362220 2.463864 2.522779 16 C 5.029815 2.346055 3.631908 2.790904 2.478215 17 C 6.313611 1.347129 4.089932 4.177334 3.810178 18 C 7.050569 2.372396 3.624355 5.064229 4.818437 19 C 6.720359 3.629493 2.369392 4.898516 4.851498 20 C 5.546024 4.066791 1.373739 3.767616 3.881952 21 C 2.805863 5.804837 2.866506 2.392969 2.698652 22 C 1.769269 6.646121 4.176469 2.860707 2.991278 23 C 1.680710 8.378072 6.591771 4.418380 4.368630 24 C 2.560233 8.518789 6.058412 4.890409 4.880306 25 C 3.989169 9.743610 7.066704 6.349808 6.315965 26 C 4.672508 10.814580 8.418559 7.289593 7.223292 27 C 6.051210 11.990626 9.436369 8.630841 8.556822 28 C 6.757549 12.200730 9.295003 9.125463 9.067869 29 C 6.313190 11.269402 8.094727 8.401970 8.371584 30 C 5.006462 10.013672 6.890072 7.019372 7.004819 31 C 8.181293 13.509363 10.541112 10.550241 10.485215 32 H 8.286043 5.789884 5.431628 5.613567 6.124667 33 H 4.973746 6.012799 5.568656 2.730926 3.430065 34 H 4.739234 2.554474 4.532757 2.450371 1.971532 35 H 8.042345 2.585077 4.539444 6.106352 5.797217 36 H 3.755776 6.092866 2.196448 3.374693 3.661175 37 H 2.414246 9.146465 7.659786 5.189845 5.094631 38 H 4.381348 10.848083 8.800276 7.129269 7.049437 39 H 6.735542 12.844197 10.461152 9.411048 9.321171 40 H 7.149798 11.629387 8.231782 9.037329 9.018702 41 H 4.964117 9.348428 5.952949 6.595794 6.611753 42 H 4.914271 6.229929 2.319576 3.301684 4.064232 43 H 3.894760 6.723071 3.877217 2.526174 3.472152 6 7 8 9 10 6 N 0.000000 7 N 2.261237 0.000000 8 N 2.187818 1.350511 0.000000 9 N 8.000487 6.928294 6.023700 0.000000 10 N 15.549117 14.355597 13.520272 7.599681 0.000000 11 C 1.358389 1.319927 2.080030 8.004473 15.515042 12 C 1.320157 2.205801 1.345742 6.784937 14.300322 13 C 3.592275 2.430349 1.440388 4.665805 12.101011 14 C 4.337779 3.386871 2.477490 3.778003 11.369839 15 C 4.484347 3.303561 2.947116 4.641964 12.058101 16 C 4.468447 3.853015 3.563444 5.567621 12.899947 17 C 5.181184 4.475028 4.552126 6.600862 13.679782 18 C 5.879418 4.691774 5.038424 6.842928 13.660257 19 C 5.870097 4.233219 4.612151 6.143428 12.904683 20 C 5.192535 3.495402 3.582225 5.043606 12.119999 21 C 5.764128 4.599057 3.765194 2.377468 9.926685 22 C 6.730995 5.832736 4.841302 1.342111 8.896841 23 C 8.438451 7.953212 6.793484 2.303957 7.768776 24 C 8.854717 8.009137 6.988156 1.335767 6.853706 25 C 10.277642 9.319373 8.352793 2.435706 5.383504 26 C 11.263845 10.477832 9.430532 3.713192 4.829041 27 C 12.584552 11.702323 10.699798 4.855139 3.506401 28 C 12.999579 11.892684 11.006335 5.056578 2.591720 29 C 12.162489 10.891836 10.104887 4.214984 3.507936 30 C 10.793555 9.569620 8.754074 2.830736 4.828877 31 C 14.404144 13.245272 12.389168 6.454688 1.162044 32 H 2.151228 2.099198 3.122456 8.954579 16.433182 33 H 2.151146 3.232175 2.132600 6.571779 13.987257 34 H 4.288596 4.218036 3.694571 5.775425 13.125469 35 H 6.710567 5.590092 6.047959 7.768357 14.331148 36 H 6.271182 4.753003 4.175340 2.554643 9.727042 37 H 9.153256 8.849304 7.637629 3.340517 7.704992 38 H 11.103460 10.531590 9.399130 4.071872 5.627875 39 H 13.376845 12.603374 11.552844 5.817958 3.488926 40 H 12.667117 11.243398 10.562005 4.854409 3.490686 41 H 10.207782 8.830457 8.120904 2.470447 5.647594 42 H 4.204896 2.496931 2.051517 4.769580 11.975227 43 H 3.976936 3.229465 2.076805 4.555327 11.813759 11 12 13 14 15 11 C 0.000000 12 C 2.087812 0.000000 13 C 3.465241 2.516027 0.000000 14 C 4.317360 3.257458 1.548460 0.000000 15 C 4.177283 3.769331 2.559763 1.561387 0.000000 16 C 4.342356 3.971377 3.595109 2.563449 1.398149 17 C 4.843397 4.975826 4.735432 3.831898 2.395796 18 C 5.236469 5.728325 5.112910 4.359505 2.798146 19 C 5.075869 5.576116 4.446972 3.866938 2.435324 20 C 4.530022 4.650957 3.164261 2.587411 1.395661 21 C 5.668613 4.637176 2.491824 1.477815 2.425076 22 C 6.824283 5.508832 3.562605 2.565594 3.610689 23 C 8.801987 7.153040 5.613128 4.719931 5.831581 24 C 9.010750 7.589083 5.667170 4.785669 5.753040 25 C 10.375767 9.014402 6.987863 6.156630 7.030632 26 C 11.476078 9.973567 8.100157 7.286059 8.236313 27 C 12.744250 11.297866 9.337659 8.547421 9.434144 28 C 13.015883 11.744231 9.602181 8.834406 9.589484 29 C 12.063507 10.948968 8.690763 7.935621 8.582570 30 C 10.719780 9.579478 7.349785 6.562173 7.251140 31 C 14.390487 13.152542 10.975319 10.229581 10.944275 32 H 1.081793 3.132185 4.452997 5.275253 4.930711 33 H 3.148323 1.080321 2.845211 3.366019 4.163974 34 H 4.492192 3.748143 3.836890 2.795626 2.181889 35 H 6.024688 6.685995 6.188471 5.444941 3.883867 36 H 5.948302 5.246214 2.894860 2.195242 2.668078 37 H 9.625556 7.868073 6.523844 5.665465 6.793896 38 H 11.442571 9.802337 8.138619 7.329159 8.372093 39 H 13.607416 12.077767 10.214804 9.432723 10.364375 40 H 12.460247 11.495283 9.148422 8.433139 8.957586 41 H 10.022425 9.045099 6.721923 5.955610 6.518712 42 H 3.744407 3.331858 1.087854 2.177553 2.830327 43 H 4.104160 2.765225 1.092668 2.153764 3.492052 16 17 18 19 20 16 C 0.000000 17 C 1.386514 0.000000 18 C 2.432942 1.395647 0.000000 19 C 2.809660 2.400160 1.385818 0.000000 20 C 2.394821 2.719747 2.366493 1.369722 0.000000 21 C 3.542922 4.671572 4.970878 4.269431 2.993521 22 C 4.484349 5.650228 6.070037 5.481215 4.285625 23 C 6.418682 7.606756 8.205898 7.780198 6.649098 24 C 6.531970 7.610691 7.977846 7.383002 6.295690 25 C 7.838544 8.827566 9.075809 8.420109 7.412883 26 C 8.955149 9.981465 10.324359 9.738788 8.721449 27 C 10.182029 11.145000 11.397595 10.767847 9.808518 28 C 10.423091 11.283874 11.366000 10.641930 9.766754 29 C 9.488084 10.283783 10.250469 9.454537 8.623303 30 C 8.162275 9.015303 9.049259 8.271789 7.371056 31 C 11.783353 12.596022 12.617441 11.873613 11.051773 32 H 4.998091 5.239468 5.485354 5.394812 5.087691 33 H 4.299428 5.448110 6.348058 6.247138 5.236438 34 H 1.083703 2.130000 3.399043 3.891873 3.398381 35 H 3.395669 2.136273 1.090375 2.177461 3.375016 36 H 3.943547 4.850990 4.838783 3.897438 2.687335 37 H 7.275832 8.470089 9.148463 8.794171 7.677690 38 H 8.996040 10.091770 10.572789 10.076236 9.013994 39 H 11.061175 12.048847 12.362427 11.775609 10.804132 40 H 9.907812 10.605215 10.431681 9.570821 8.832941 41 H 7.501238 8.284901 8.204177 7.352378 6.492856 42 H 4.065202 5.017210 5.096821 4.180868 2.926687 43 H 4.458405 5.692239 6.154833 5.497481 4.179873 21 22 23 24 25 21 C 0.000000 22 C 1.380538 0.000000 23 C 3.785010 2.420225 0.000000 24 C 3.523977 2.221659 1.406375 0.000000 25 C 4.803877 3.604216 2.555753 1.470462 0.000000 26 C 6.018861 4.726047 3.018862 2.506336 1.400874 27 C 7.218338 5.984115 4.403470 3.774967 2.420062 28 C 7.414211 6.329611 5.216289 4.262025 2.791785 29 C 6.473226 5.549627 4.971280 3.755060 2.420605 30 C 5.107057 4.165936 3.796886 2.476972 1.401671 31 C 8.794529 7.743784 6.620524 5.691676 4.221460 32 H 6.597239 7.804989 9.840790 10.004492 11.350288 33 H 4.646517 5.269850 6.600238 7.210064 8.654640 34 H 3.875305 4.591559 6.227488 6.571773 7.941258 35 H 6.007286 7.064491 9.147604 8.887342 9.923995 36 H 1.085382 2.089571 4.455143 3.865699 4.925976 37 H 4.831788 3.483567 1.081864 2.240649 2.942805 38 H 6.200396 4.840066 2.712766 2.746199 2.167412 39 H 8.152463 6.872098 5.056764 4.651342 3.403740 40 H 6.956535 6.193060 5.917200 4.623381 3.404945 41 H 4.479759 3.779757 4.072106 2.667676 2.149557 42 H 2.692834 3.886704 6.085766 5.897149 7.093149 43 H 2.769853 3.483877 5.202203 5.380353 6.695066 26 27 28 29 30 26 C 0.000000 27 C 1.385634 0.000000 28 C 2.409261 1.400736 0.000000 29 C 2.792250 2.429479 1.401622 0.000000 30 C 2.418098 2.791001 2.408411 1.384530 0.000000 31 C 3.715459 2.449522 1.429676 2.451146 3.715215 32 H 12.482480 13.734471 13.957657 12.961336 11.631557 33 H 9.499340 10.851438 11.413863 10.729227 9.361184 34 H 8.941746 10.223387 10.605044 9.784239 8.439463 35 H 11.168602 12.196026 12.111304 10.979061 9.832601 36 H 6.251196 7.324536 7.314750 6.225194 4.925421 37 H 2.884382 4.217203 5.265405 5.306473 4.318438 38 H 1.084477 2.129049 3.384509 3.876600 3.409005 39 H 2.147274 1.084316 2.158303 3.411475 3.875303 40 H 3.876727 3.411282 2.158903 1.084493 2.147342 41 H 3.397143 3.875074 3.394905 2.145442 1.084136 42 H 8.291839 9.443614 9.557323 8.543349 7.256128 43 H 7.697409 8.948987 9.311840 8.508582 7.184165 31 32 33 34 35 31 C 0.000000 32 H 15.318527 0.000000 33 H 12.832517 4.164515 0.000000 34 H 11.991674 5.220244 3.850334 0.000000 35 H 13.319340 6.124790 7.328794 4.260444 0.000000 36 H 8.632658 6.782466 5.425502 4.512425 5.823118 37 H 6.596767 10.679888 7.209155 6.974710 10.074350 38 H 4.576646 12.478828 9.224357 8.852985 11.445526 39 H 2.672315 14.616904 11.565172 11.033778 13.162117 40 H 2.674101 13.307951 11.362417 10.304376 11.102042 41 H 4.593642 10.888179 8.938961 7.893471 8.973890 42 H 10.881268 4.586976 3.829231 4.540501 6.135537 43 H 10.686698 5.131920 2.758157 4.518859 7.237915 36 37 38 39 40 36 H 0.000000 37 H 5.533902 0.000000 38 H 6.605030 2.211781 0.000000 39 H 8.324884 4.658376 2.450849 0.000000 40 H 6.550895 6.331994 4.961040 4.306096 0.000000 41 H 4.118599 4.803640 4.303162 4.959387 2.478286 42 H 2.668284 7.060130 8.460770 10.374259 8.885233 43 H 3.314307 6.030764 7.654311 9.767703 9.044648 41 42 43 41 H 0.000000 42 H 6.521879 0.000000 43 H 6.678201 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3169633 0.0584943 0.0553625 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6136374104 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.003871 -0.002288 0.001377 Rot= 1.000000 0.000040 -0.000011 -0.000144 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3002 2912. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 640. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2490 1741. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308871 A.U. after 8 cycles NFock= 8 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 0.000014458 -0.000004519 -0.000018260 2 9 -0.000003394 0.000007689 0.000014165 3 9 0.000008373 0.000024460 0.000012538 4 8 -0.000010526 0.000020975 -0.000012925 5 1 0.000006598 -0.000000831 0.000016736 6 7 0.000000766 -0.000009879 0.000022124 7 7 0.000009234 0.000009939 0.000011362 8 7 -0.000014123 0.000011001 0.000003320 9 7 -0.000006022 -0.000015400 -0.000013612 10 7 -0.000004561 0.000002563 0.000007738 11 6 -0.000012095 -0.000016726 0.000005674 12 6 0.000009869 -0.000006676 -0.000039728 13 6 0.000016075 -0.000001100 -0.000016917 14 6 0.000057701 -0.000025325 0.000006905 15 6 -0.000034918 0.000032085 -0.000021235 16 6 -0.000013840 -0.000007105 0.000002847 17 6 0.000013362 -0.000033142 -0.000006344 18 6 0.000000908 0.000034863 0.000004527 19 6 0.000011098 -0.000015816 0.000003271 20 6 -0.000035072 -0.000017108 -0.000017410 21 6 -0.000022441 0.000008443 0.000006987 22 6 -0.000016229 0.000023300 0.000000876 23 6 -0.000014182 0.000016183 0.000035499 24 6 0.000013811 -0.000022887 -0.000021952 25 6 -0.000000066 -0.000013064 0.000009159 26 6 -0.000005087 0.000002192 0.000009214 27 6 0.000004244 -0.000014681 -0.000002992 28 6 -0.000008781 0.000012448 0.000018589 29 6 0.000003812 -0.000002162 -0.000011385 30 6 0.000003806 0.000016112 0.000011923 31 6 0.000019412 -0.000007373 -0.000017962 32 1 -0.000004322 0.000000663 0.000004373 33 1 -0.000000742 0.000001751 -0.000005924 34 1 0.000006836 0.000005612 0.000005343 35 1 0.000004784 -0.000002656 0.000004271 36 1 0.000007856 -0.000007555 -0.000007464 37 1 0.000005583 0.000003741 -0.000001995 38 1 -0.000002064 0.000006016 0.000002512 39 1 0.000001644 0.000002580 -0.000000456 40 1 0.000002592 -0.000000816 0.000000397 41 1 0.000001826 -0.000003682 0.000000606 42 1 -0.000006439 -0.000012840 -0.000002624 43 1 -0.000009744 -0.000001271 -0.000001770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057701 RMS 0.000014372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032462 RMS 0.000008915 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= -1.20D-07 DEPred=-9.75D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 8.29D-03 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00094 0.00249 0.00835 0.01081 0.01181 Eigenvalues --- 0.01214 0.01481 0.01566 0.01732 0.01794 Eigenvalues --- 0.01808 0.01862 0.02034 0.02056 0.02074 Eigenvalues --- 0.02077 0.02136 0.02138 0.02143 0.02174 Eigenvalues --- 0.02180 0.02181 0.02209 0.02213 0.02215 Eigenvalues --- 0.02260 0.02300 0.02303 0.02403 0.02463 Eigenvalues --- 0.02477 0.02531 0.02551 0.03705 0.04529 Eigenvalues --- 0.05516 0.06062 0.06567 0.06859 0.07498 Eigenvalues --- 0.08497 0.08695 0.09418 0.11785 0.12883 Eigenvalues --- 0.15800 0.15930 0.15968 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16016 0.16063 0.16227 Eigenvalues --- 0.16512 0.17924 0.20857 0.22039 0.22190 Eigenvalues --- 0.22708 0.23003 0.23517 0.23596 0.23774 Eigenvalues --- 0.23884 0.24038 0.24673 0.24894 0.24963 Eigenvalues --- 0.25008 0.25093 0.25282 0.25865 0.27372 Eigenvalues --- 0.27547 0.28208 0.31486 0.32703 0.34350 Eigenvalues --- 0.34547 0.34834 0.34958 0.35260 0.35329 Eigenvalues --- 0.35369 0.35402 0.35443 0.35534 0.35750 Eigenvalues --- 0.35801 0.35880 0.36284 0.38169 0.39114 Eigenvalues --- 0.40103 0.41328 0.41622 0.41872 0.42471 Eigenvalues --- 0.43449 0.44496 0.45306 0.45588 0.46279 Eigenvalues --- 0.46677 0.46873 0.47058 0.47333 0.48430 Eigenvalues --- 0.49201 0.49904 0.51700 0.52324 0.53781 Eigenvalues --- 0.54023 0.54497 0.55441 0.57229 0.59697 Eigenvalues --- 0.62520 0.68789 1.27298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.90367058D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.78600 0.08486 -0.87086 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00334952 RMS(Int)= 0.00000401 Iteration 2 RMS(Cart)= 0.00000674 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 3.34343 0.00001 -0.00016 0.00002 -0.00014 3.34330 R2 3.17608 0.00002 -0.00000 0.00006 0.00006 3.17614 R3 2.54570 -0.00001 0.00003 -0.00002 0.00002 2.54572 R4 2.59599 0.00002 -0.00009 -0.00001 -0.00009 2.59590 R5 1.82654 -0.00001 0.00004 -0.00002 0.00002 1.82656 R6 2.65773 -0.00002 -0.00010 -0.00004 -0.00014 2.65758 R7 2.56698 -0.00000 -0.00004 0.00000 -0.00004 2.56695 R8 2.49473 -0.00003 0.00004 -0.00002 0.00002 2.49476 R9 2.55210 -0.00001 -0.00001 -0.00000 -0.00002 2.55208 R10 2.49430 0.00000 0.00002 0.00000 0.00002 2.49432 R11 2.54308 0.00002 -0.00002 0.00001 -0.00001 2.54308 R12 2.72194 -0.00001 0.00003 -0.00000 0.00003 2.72197 R13 2.53622 -0.00001 0.00004 -0.00003 0.00001 2.53623 R14 2.52423 0.00001 -0.00003 0.00004 0.00001 2.52424 R15 2.19595 0.00001 -0.00002 0.00001 -0.00001 2.19594 R16 2.04429 -0.00000 0.00001 -0.00001 0.00000 2.04430 R17 2.04151 -0.00000 0.00001 -0.00001 0.00000 2.04151 R18 2.92616 0.00000 0.00001 -0.00001 -0.00000 2.92616 R19 2.05575 -0.00001 0.00003 -0.00003 -0.00000 2.05574 R20 2.06484 -0.00001 0.00002 -0.00001 0.00001 2.06485 R21 2.95059 0.00003 0.00003 0.00014 0.00016 2.95076 R22 2.79267 0.00001 -0.00006 -0.00000 -0.00007 2.79260 R23 2.64212 -0.00001 0.00008 -0.00003 0.00005 2.64217 R24 2.63742 -0.00000 -0.00001 -0.00000 -0.00001 2.63741 R25 2.62013 -0.00001 0.00001 -0.00002 -0.00001 2.62012 R26 2.04790 -0.00001 0.00003 -0.00002 0.00001 2.04791 R27 2.63739 0.00002 -0.00007 0.00005 -0.00001 2.63738 R28 2.61882 -0.00001 0.00002 -0.00004 -0.00002 2.61879 R29 2.06051 -0.00001 0.00002 -0.00002 0.00000 2.06051 R30 2.58840 -0.00002 0.00011 -0.00005 0.00006 2.58846 R31 2.60884 0.00001 0.00000 0.00004 0.00004 2.60888 R32 2.05107 -0.00001 0.00002 -0.00002 0.00000 2.05108 R33 2.65766 -0.00002 0.00010 -0.00007 0.00003 2.65770 R34 2.04443 -0.00000 0.00002 -0.00001 0.00000 2.04443 R35 2.77877 0.00002 -0.00002 0.00004 0.00002 2.77879 R36 2.64727 0.00001 -0.00000 0.00001 0.00001 2.64728 R37 2.64877 0.00001 0.00000 0.00001 0.00001 2.64878 R38 2.61847 -0.00000 -0.00002 -0.00000 -0.00002 2.61845 R39 2.04936 -0.00001 -0.00000 -0.00002 -0.00002 2.04935 R40 2.64701 0.00001 -0.00002 0.00001 -0.00001 2.64700 R41 2.04906 -0.00000 0.00002 -0.00001 0.00001 2.04907 R42 2.64868 0.00000 -0.00003 0.00001 -0.00002 2.64866 R43 2.70170 -0.00001 0.00005 -0.00003 0.00002 2.70172 R44 2.61638 -0.00001 0.00001 -0.00001 0.00000 2.61639 R45 2.04939 -0.00000 0.00001 -0.00001 0.00001 2.04940 R46 2.04872 -0.00000 -0.00000 -0.00000 -0.00001 2.04871 A1 1.55438 0.00000 0.00002 0.00001 0.00004 1.55442 A2 1.90736 0.00000 0.00000 0.00003 0.00003 1.90739 A3 1.78743 -0.00001 -0.00001 0.00000 -0.00001 1.78742 A4 1.78574 -0.00001 -0.00003 0.00001 -0.00002 1.78572 A5 1.91619 -0.00000 0.00003 -0.00002 0.00002 1.91621 A6 2.11312 -0.00001 0.00001 -0.00001 0.00000 2.11312 A7 2.25311 0.00001 -0.00005 0.00003 -0.00002 2.25308 A8 1.95690 0.00001 -0.00000 0.00002 0.00002 1.95692 A9 2.01029 0.00001 0.00003 -0.00001 0.00002 2.01032 A10 2.15147 -0.00000 -0.00002 0.00002 -0.00001 2.15146 A11 2.12140 -0.00001 -0.00001 -0.00001 -0.00002 2.12138 A12 1.92509 0.00001 -0.00002 0.00001 -0.00001 1.92509 A13 2.21697 -0.00001 -0.00004 -0.00000 -0.00005 2.21692 A14 2.14112 -0.00000 0.00007 -0.00001 0.00006 2.14118 A15 1.95343 0.00001 -0.00006 0.00005 -0.00001 1.95343 A16 1.87898 -0.00000 -0.00001 0.00001 -0.00000 1.87897 A17 1.90903 -0.00000 -0.00004 0.00001 -0.00003 1.90900 A18 1.92249 -0.00000 0.00001 -0.00001 0.00000 1.92250 A19 1.88538 -0.00001 0.00008 -0.00006 0.00001 1.88539 A20 1.91452 0.00000 0.00002 0.00000 0.00002 1.91454 A21 1.83695 -0.00001 0.00016 -0.00006 0.00010 1.83705 A22 1.95710 0.00000 0.00013 -0.00011 0.00002 1.95712 A23 1.95664 -0.00001 0.00012 -0.00002 0.00010 1.95674 A24 1.93374 0.00001 -0.00010 0.00009 -0.00000 1.93374 A25 1.93437 0.00002 -0.00007 0.00018 0.00011 1.93448 A26 1.84714 -0.00002 -0.00024 -0.00008 -0.00032 1.84682 A27 2.09320 -0.00003 0.00009 -0.00015 -0.00005 2.09314 A28 2.12912 0.00002 -0.00008 0.00010 0.00002 2.12914 A29 2.05957 0.00001 -0.00001 0.00005 0.00004 2.05961 A30 2.07192 -0.00000 -0.00005 0.00001 -0.00004 2.07188 A31 2.13928 -0.00001 0.00026 -0.00010 0.00016 2.13944 A32 2.07054 0.00001 -0.00021 0.00008 -0.00013 2.07041 A33 2.06344 0.00000 -0.00002 0.00001 -0.00001 2.06343 A34 2.08997 -0.00000 -0.00003 0.00001 -0.00003 2.08994 A35 2.12872 -0.00000 0.00006 -0.00003 0.00003 2.12875 A36 2.08200 -0.00000 0.00002 -0.00004 -0.00002 2.08198 A37 2.05876 0.00000 0.00005 0.00001 0.00006 2.05882 A38 2.14123 0.00000 -0.00007 0.00002 -0.00005 2.14118 A39 2.06588 0.00000 -0.00006 0.00009 0.00003 2.06591 A40 2.04327 0.00002 -0.00004 0.00010 0.00006 2.04333 A41 2.08493 -0.00002 0.00001 -0.00002 -0.00001 2.08492 A42 2.15440 -0.00000 0.00003 -0.00008 -0.00005 2.15435 A43 2.22792 -0.00002 0.00004 -0.00001 0.00003 2.22794 A44 2.04228 0.00000 0.00006 -0.00003 0.00003 2.04231 A45 2.01297 0.00002 -0.00010 0.00004 -0.00006 2.01291 A46 1.96808 -0.00001 0.00003 -0.00003 0.00000 1.96808 A47 2.19036 -0.00001 0.00009 -0.00003 0.00005 2.19041 A48 2.12343 0.00002 -0.00010 0.00006 -0.00005 2.12338 A49 1.95048 -0.00001 -0.00002 -0.00002 -0.00004 1.95044 A50 2.09919 0.00000 -0.00010 -0.00000 -0.00010 2.09909 A51 2.23349 0.00000 0.00012 0.00002 0.00015 2.23364 A52 1.99489 0.00000 -0.00003 0.00001 -0.00002 1.99487 A53 2.10085 0.00000 -0.00009 0.00000 -0.00009 2.10077 A54 2.18740 -0.00001 0.00012 -0.00001 0.00011 2.18750 A55 2.12182 0.00001 0.00003 0.00003 0.00006 2.12188 A56 2.07971 -0.00001 0.00001 -0.00002 -0.00001 2.07970 A57 2.08165 -0.00001 -0.00004 -0.00001 -0.00005 2.08160 A58 2.10429 0.00000 0.00002 0.00001 0.00003 2.10432 A59 2.10963 -0.00000 0.00003 -0.00000 0.00003 2.10966 A60 2.06925 -0.00000 -0.00005 -0.00001 -0.00006 2.06919 A61 2.08893 -0.00000 0.00002 -0.00001 0.00001 2.08894 A62 2.09924 0.00000 -0.00001 0.00001 -0.00000 2.09924 A63 2.09501 -0.00000 -0.00000 -0.00000 -0.00001 2.09501 A64 2.09806 -0.00000 -0.00002 -0.00000 -0.00003 2.09804 A65 2.09195 -0.00000 0.00002 -0.00000 0.00002 2.09197 A66 2.09317 0.00000 0.00000 0.00001 0.00001 2.09318 A67 2.08798 0.00000 0.00002 0.00000 0.00002 2.08800 A68 2.09445 -0.00000 -0.00001 0.00000 -0.00001 2.09444 A69 2.10076 -0.00000 -0.00000 -0.00000 -0.00001 2.10075 A70 2.10546 0.00000 0.00001 0.00001 0.00002 2.10547 A71 2.07963 -0.00000 0.00002 -0.00002 0.00001 2.07963 A72 2.09810 0.00000 -0.00003 0.00001 -0.00002 2.09808 A73 3.14188 -0.00000 0.00003 -0.00004 -0.00001 3.14188 A74 3.14144 -0.00001 -0.00023 0.00023 -0.00001 3.14144 D1 -0.00634 0.00000 0.00012 -0.00002 0.00010 -0.00624 D2 3.08051 -0.00000 0.00049 -0.00019 0.00030 3.08081 D3 0.00147 -0.00000 0.00002 0.00002 0.00003 0.00150 D4 3.13587 0.00000 0.00028 0.00007 0.00035 3.13622 D5 -2.86329 -0.00001 0.00133 -0.00065 0.00069 -2.86260 D6 -0.75946 0.00000 0.00139 -0.00063 0.00076 -0.75871 D7 1.31557 -0.00002 0.00125 -0.00082 0.00043 1.31600 D8 0.00207 0.00000 -0.00015 0.00019 0.00003 0.00210 D9 3.13609 0.00000 -0.00002 0.00000 -0.00002 3.13607 D10 -0.00502 -0.00000 0.00007 -0.00007 0.00001 -0.00502 D11 3.13808 -0.00000 -0.00000 -0.00003 -0.00003 3.13805 D12 -0.00475 0.00000 -0.00011 0.00016 0.00006 -0.00469 D13 -3.10785 0.00000 0.00008 0.00003 0.00011 -3.10774 D14 0.00164 -0.00001 0.00016 -0.00022 -0.00006 0.00159 D15 -3.13252 -0.00000 0.00003 -0.00004 -0.00001 -3.13252 D16 0.00648 -0.00000 0.00002 -0.00006 -0.00004 0.00644 D17 -3.13654 -0.00000 0.00009 -0.00010 -0.00001 -3.13655 D18 3.10560 0.00000 -0.00019 0.00009 -0.00010 3.10550 D19 -0.03743 0.00000 -0.00012 0.00005 -0.00007 -0.03750 D20 1.78151 0.00000 0.00016 0.00008 0.00024 1.78175 D21 -0.33358 0.00000 0.00018 0.00005 0.00024 -0.33335 D22 -2.41288 -0.00000 0.00019 0.00004 0.00023 -2.41265 D23 -1.31341 0.00000 0.00039 -0.00009 0.00030 -1.31311 D24 2.85468 -0.00000 0.00042 -0.00011 0.00030 2.85498 D25 0.77539 -0.00000 0.00042 -0.00013 0.00029 0.77568 D26 0.00962 -0.00000 -0.00023 0.00002 -0.00021 0.00941 D27 -3.07961 0.00000 -0.00059 0.00018 -0.00040 -3.08001 D28 -0.00862 -0.00000 0.00025 -0.00001 0.00024 -0.00838 D29 -3.14037 0.00000 0.00009 -0.00000 0.00008 -3.14029 D30 1.14856 0.00000 0.00010 -0.00020 -0.00010 1.14846 D31 -0.97056 -0.00000 -0.00010 -0.00008 -0.00018 -0.97075 D32 -3.01571 -0.00000 0.00031 -0.00016 0.00015 -3.01556 D33 -3.04487 0.00000 0.00006 -0.00016 -0.00010 -3.04497 D34 1.11919 -0.00000 -0.00014 -0.00005 -0.00019 1.11901 D35 -0.92595 0.00000 0.00027 -0.00012 0.00014 -0.92581 D36 -0.95406 0.00000 0.00014 -0.00020 -0.00006 -0.95412 D37 -3.07318 -0.00000 -0.00006 -0.00009 -0.00015 -3.07333 D38 1.16486 -0.00000 0.00034 -0.00016 0.00018 1.16504 D39 -0.04293 -0.00001 0.00021 -0.00000 0.00021 -0.04272 D40 -3.12866 -0.00001 0.00017 -0.00009 0.00008 -3.12858 D41 2.00383 -0.00001 0.00043 -0.00009 0.00034 2.00417 D42 -1.08190 -0.00001 0.00039 -0.00017 0.00022 -1.08168 D43 -2.18138 0.00001 0.00014 0.00014 0.00028 -2.18110 D44 1.01608 0.00001 0.00010 0.00005 0.00016 1.01623 D45 0.10207 0.00000 -0.00113 0.00009 -0.00104 0.10103 D46 -3.03357 0.00000 -0.00072 0.00012 -0.00061 -3.03418 D47 -1.94481 0.00001 -0.00136 0.00006 -0.00130 -1.94611 D48 1.20273 0.00001 -0.00095 0.00009 -0.00087 1.20187 D49 2.24081 -0.00001 -0.00106 -0.00010 -0.00116 2.23965 D50 -0.89483 -0.00001 -0.00065 -0.00008 -0.00073 -0.89556 D51 -3.11007 0.00000 -0.00012 0.00008 -0.00004 -3.11011 D52 -0.02716 0.00000 -0.00020 0.00005 -0.00015 -0.02731 D53 -0.02214 0.00000 -0.00009 0.00016 0.00008 -0.02206 D54 3.06077 0.00000 -0.00016 0.00014 -0.00003 3.06074 D55 0.05287 -0.00000 0.00021 -0.00012 0.00009 0.05296 D56 -3.12574 -0.00001 0.00021 -0.00012 0.00009 -3.12565 D57 -3.03389 -0.00000 0.00016 -0.00020 -0.00003 -3.03392 D58 0.07068 -0.00001 0.00017 -0.00019 -0.00002 0.07066 D59 3.13769 0.00000 -0.00009 0.00008 -0.00001 3.13768 D60 -0.05357 -0.00000 -0.00003 -0.00006 -0.00009 -0.05367 D61 0.05245 0.00001 -0.00003 0.00011 0.00008 0.05253 D62 -3.13882 0.00000 0.00002 -0.00002 -0.00000 -3.13882 D63 -3.10779 -0.00001 0.00014 -0.00018 -0.00004 -3.10782 D64 0.08493 -0.00000 0.00019 -0.00010 0.00009 0.08502 D65 0.08422 -0.00000 0.00008 -0.00004 0.00004 0.08426 D66 -3.00625 0.00000 0.00013 0.00004 0.00017 -3.00608 D67 -0.03632 0.00000 -0.00000 0.00002 0.00002 -0.03630 D68 3.05162 -0.00000 -0.00005 -0.00007 -0.00012 3.05151 D69 3.06285 0.00000 -0.00012 0.00011 -0.00001 3.06284 D70 -0.04088 0.00000 -0.00013 0.00010 -0.00002 -0.04091 D71 0.08032 0.00001 0.00034 0.00029 0.00063 0.08095 D72 -3.12059 0.00000 0.00074 0.00011 0.00084 -3.11974 D73 -3.06714 0.00001 -0.00006 0.00027 0.00020 -3.06694 D74 0.01514 0.00000 0.00034 0.00008 0.00042 0.01555 D75 0.00371 0.00000 -0.00015 -0.00001 -0.00016 0.00355 D76 3.13490 0.00000 0.00002 -0.00001 0.00000 3.13490 D77 -3.13001 -0.00000 -0.00044 -0.00007 -0.00051 -3.13052 D78 0.00117 -0.00000 -0.00027 -0.00008 -0.00034 0.00083 D79 -3.07560 -0.00001 -0.00431 -0.00018 -0.00449 -3.08009 D80 0.06627 -0.00001 -0.00412 -0.00020 -0.00432 0.06195 D81 0.07699 -0.00001 -0.00449 -0.00017 -0.00467 0.07232 D82 -3.06433 -0.00001 -0.00430 -0.00019 -0.00449 -3.06882 D83 -3.13865 -0.00000 0.00006 -0.00002 0.00004 -3.13862 D84 0.00849 -0.00000 -0.00027 -0.00003 -0.00030 0.00819 D85 0.00267 -0.00000 -0.00014 0.00000 -0.00014 0.00253 D86 -3.13338 -0.00000 -0.00047 -0.00001 -0.00047 -3.13385 D87 3.13891 0.00000 -0.00006 0.00002 -0.00004 3.13887 D88 -0.00131 -0.00000 -0.00009 0.00001 -0.00007 -0.00139 D89 -0.00242 0.00000 0.00013 -0.00000 0.00013 -0.00229 D90 3.14055 0.00000 0.00010 -0.00001 0.00009 3.14064 D91 -0.00091 -0.00000 0.00006 0.00000 0.00006 -0.00085 D92 -3.14080 -0.00000 -0.00004 -0.00001 -0.00005 -3.14085 D93 3.13527 0.00000 0.00038 0.00001 0.00039 3.13565 D94 -0.00463 0.00000 0.00028 -0.00000 0.00028 -0.00435 D95 -0.00114 0.00000 0.00003 -0.00000 0.00003 -0.00111 D96 3.14094 0.00000 -0.00004 0.00000 -0.00004 3.14090 D97 3.13876 0.00000 0.00013 0.00000 0.00013 3.13889 D98 -0.00235 0.00000 0.00006 0.00001 0.00007 -0.00227 D99 0.00139 -0.00000 -0.00004 0.00000 -0.00003 0.00136 D100 -3.14102 0.00000 -0.00001 0.00001 -0.00000 -3.14103 D101 -3.14069 -0.00000 0.00003 -0.00000 0.00003 -3.14066 D102 0.00008 -0.00000 0.00006 0.00000 0.00006 0.00014 D103 0.00040 0.00000 -0.00004 -0.00000 -0.00004 0.00036 D104 3.14061 0.00000 -0.00001 0.00000 -0.00001 3.14060 D105 -3.14037 -0.00000 -0.00007 -0.00000 -0.00007 -3.14044 D106 -0.00016 -0.00000 -0.00004 0.00000 -0.00004 -0.00020 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.020410 0.000006 NO RMS Displacement 0.003350 0.000004 NO Predicted change in Energy=-9.066360D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.193404 5.357549 7.721260 2 9 0 -0.345403 7.422485 1.463573 3 9 0 2.952951 10.149546 4.815451 4 8 0 2.725609 5.925892 5.047398 5 1 0 1.780883 5.734088 4.976942 6 7 0 5.157817 6.085349 1.634432 7 7 0 4.907753 8.147601 2.527639 8 7 0 4.745312 7.197009 3.473072 9 7 0 1.881530 7.728327 8.746410 10 7 0 -0.099982 9.145122 15.945050 11 6 0 5.153499 7.430709 1.446939 12 6 0 4.892739 5.977609 2.923219 13 6 0 4.412415 7.547270 4.830001 14 6 0 2.911840 7.317085 5.134981 15 6 0 2.014423 8.095744 4.121801 16 6 0 1.195026 7.393488 3.232804 17 6 0 0.437122 8.109111 2.318545 18 6 0 0.421484 9.504579 2.303188 19 6 0 1.259870 10.201429 3.158738 20 6 0 2.046569 9.487560 4.023447 21 6 0 2.560302 7.842394 6.470761 22 6 0 2.202905 7.122063 7.592963 23 6 0 1.763491 5.505110 9.339372 24 6 0 1.640773 6.851931 9.725313 25 6 0 1.270208 7.321277 11.068701 26 6 0 1.083242 6.428522 12.131947 27 6 0 0.730721 6.893401 13.388758 28 6 0 0.560982 8.268048 13.597518 29 6 0 0.747873 9.170147 12.541200 30 6 0 1.099753 8.694953 11.289282 31 6 0 0.196448 8.751709 14.892581 32 1 0 5.343088 7.897063 0.489417 33 1 0 4.800067 5.065187 3.494177 34 1 0 1.168907 6.310777 3.194351 35 1 0 -0.292695 10.000658 1.645332 36 1 0 2.575784 8.920377 6.596342 37 1 0 1.610222 4.622249 9.945590 38 1 0 1.215311 5.361229 11.992247 39 1 0 0.587871 6.198228 14.208563 40 1 0 0.616092 10.233808 12.706701 41 1 0 1.245774 9.384286 10.465364 42 1 0 4.667298 8.595225 4.972294 43 1 0 4.995727 6.929805 5.517329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061739 0.000000 3 F 5.655429 5.436091 0.000000 4 O 2.784923 4.951233 4.236123 0.000000 5 H 2.800579 4.440218 4.571225 0.966571 0.000000 6 N 6.809326 5.665912 5.612309 4.193972 4.764393 7 N 6.490438 5.408667 3.614293 4.005862 4.647736 8 N 5.286110 5.477619 3.705673 2.858923 3.631750 9 N 2.601690 7.621843 4.739481 4.200468 4.265679 10 N 9.340024 14.585640 11.584354 11.709237 11.639253 11 C 7.240667 5.498933 4.856063 4.595914 5.168557 12 C 5.540044 5.626399 4.974774 3.035007 3.736406 13 C 4.251855 5.829686 2.983636 2.349775 3.199091 14 C 3.323368 4.909173 2.850723 1.406333 1.951902 15 C 4.526131 3.617766 2.362220 2.463895 2.522544 16 C 5.028722 2.346048 3.631931 2.790927 2.477671 17 C 6.312286 1.347137 4.089903 4.177351 3.809659 18 C 7.049331 2.372379 3.624331 5.064255 4.818042 19 C 6.719469 3.629465 2.369370 4.898535 4.851232 20 C 5.545483 4.066819 1.373690 3.767633 3.881791 21 C 2.805854 5.804427 2.866562 2.392962 2.698879 22 C 1.769198 6.644814 4.176457 2.860760 2.991346 23 C 1.680739 8.375678 6.591772 4.418571 4.368471 24 C 2.560236 8.516266 6.058285 4.890533 4.880189 25 C 3.989221 9.740582 7.066390 6.349912 6.315813 26 C 4.672644 10.809403 8.418607 7.289777 7.222399 27 C 6.051348 11.985324 9.436227 8.630987 8.556021 28 C 6.757678 12.197095 9.294420 9.125561 9.067715 29 C 6.313263 11.267804 8.093750 8.402006 8.372074 30 C 5.006507 10.012603 6.889171 7.019418 7.005448 31 C 8.181442 13.505507 10.540437 10.550333 10.485055 32 H 8.286688 5.790780 5.431482 5.613546 6.124185 33 H 4.974777 6.012991 5.568510 2.730693 3.429503 34 H 4.738264 2.554334 4.532871 2.450559 1.970968 35 H 8.040899 2.585109 4.539388 6.106384 5.796807 36 H 3.755716 6.092810 2.196516 3.374703 3.661525 37 H 2.414209 9.143872 7.659782 5.189976 5.094387 38 H 4.381553 10.841475 8.800783 7.129571 7.047937 39 H 6.735694 12.837623 10.461217 9.411218 9.319954 40 H 7.149856 11.629098 8.230421 9.037319 9.019612 41 H 4.964144 9.349478 5.951604 6.595814 6.613098 42 H 4.915233 6.230057 2.319374 3.301687 4.064175 43 H 3.896450 6.723343 3.877150 2.526285 3.472317 6 7 8 9 10 6 N 0.000000 7 N 2.261247 0.000000 8 N 2.187818 1.350503 0.000000 9 N 8.000854 6.928704 6.024254 0.000000 10 N 15.549934 14.356162 13.521178 7.599613 0.000000 11 C 1.358369 1.319938 2.080011 8.004788 15.515589 12 C 1.320169 2.205805 1.345738 6.785422 14.301346 13 C 3.592283 2.430356 1.440402 4.666522 12.102032 14 C 4.337675 3.386984 2.477494 3.777973 11.369714 15 C 4.484375 3.303846 2.947258 4.641085 12.056580 16 C 4.468751 3.853607 3.563827 5.566261 12.897537 17 C 5.181562 4.475683 4.552512 6.599149 13.676383 18 C 5.879729 4.692374 5.038750 6.841193 13.656557 19 C 5.870231 4.233621 4.612337 6.142049 12.901734 20 C 5.192523 3.495612 3.582283 5.042670 12.118151 21 C 5.764058 4.599118 3.765226 2.377461 9.926549 22 C 6.731298 5.833133 4.841792 1.342117 8.896820 23 C 8.439445 7.954172 6.794649 2.303960 7.768990 24 C 8.855484 8.009896 6.989117 1.335771 6.853764 25 C 10.278446 9.320101 8.353764 2.435660 5.383550 26 C 11.265778 10.479736 9.432786 3.713303 4.829046 27 C 12.586354 11.704039 10.701866 4.855188 3.506415 28 C 13.000403 11.893323 11.007277 5.056520 2.591725 29 C 12.162285 10.891355 10.104639 4.214790 3.507945 30 C 10.793241 9.569057 8.753689 2.830501 4.828891 31 C 14.404971 13.245873 12.390094 6.454629 1.162039 32 H 2.151207 2.099198 3.122437 8.954819 16.433541 33 H 2.151131 3.232193 2.132630 6.572376 13.988588 34 H 4.289005 4.218696 3.695100 5.774309 13.123411 35 H 6.711024 5.590791 6.048355 7.766341 14.326585 36 H 6.270951 4.752853 4.175125 2.554557 9.726694 37 H 9.154312 8.850300 7.638826 3.340563 7.705498 38 H 11.106397 10.534553 9.402518 4.072157 5.627832 39 H 13.379309 12.605769 11.555632 5.818064 3.488941 40 H 12.666180 11.242060 10.560895 4.854139 3.490689 41 H 10.206489 8.828757 8.119303 2.470058 5.647586 42 H 4.204926 2.496903 2.051526 4.770322 11.976257 43 H 3.976967 3.229398 2.076798 4.556624 11.815720 11 12 13 14 15 11 C 0.000000 12 C 2.087797 0.000000 13 C 3.465241 2.516022 0.000000 14 C 4.317360 3.257307 1.548458 0.000000 15 C 4.177434 3.769324 2.559832 1.561474 0.000000 16 C 4.342834 3.971604 3.595313 2.563506 1.398174 17 C 4.843979 4.976089 4.735613 3.831951 2.395786 18 C 5.236990 5.728532 5.113059 4.359593 2.798146 19 C 5.076169 5.576187 4.447046 3.867037 2.435312 20 C 4.530126 4.650908 3.164251 2.587502 1.395657 21 C 5.668592 4.637105 2.491890 1.477781 2.424827 22 C 6.824579 5.509219 3.563242 2.565599 3.610062 23 C 8.802873 7.154193 5.614414 4.720049 5.830729 24 C 9.011421 7.590007 5.668296 4.785722 5.752046 25 C 10.376426 9.015379 6.988986 6.156623 7.029444 26 C 11.477838 9.975784 8.102679 7.286347 8.234633 27 C 12.745850 11.299937 9.339954 8.547609 9.432392 28 C 13.016486 11.745250 9.603250 8.834330 9.588086 29 C 12.063076 10.948871 8.690523 7.935281 8.581653 30 C 10.719276 9.579234 7.349369 6.561829 7.250411 31 C 14.391062 13.153571 10.976364 10.229480 10.942807 32 H 1.081794 3.132173 4.452996 5.275282 4.930892 33 H 3.148299 1.080322 2.845247 3.365811 4.163893 34 H 4.492735 3.748525 3.837266 2.795803 2.182010 35 H 6.025365 6.686303 6.188642 5.445021 3.883863 36 H 5.948115 5.245951 2.894581 2.195235 2.668052 37 H 9.626490 7.869283 6.525127 5.665537 6.793016 38 H 11.445331 9.805646 8.142360 7.329781 8.370190 39 H 13.609666 12.080544 10.217851 9.433057 10.362354 40 H 12.459039 11.494410 9.147238 8.432596 8.956961 41 H 10.020916 9.043769 6.720086 5.955004 6.518585 42 H 3.744411 3.331883 1.087852 2.177554 2.830294 43 H 4.104128 2.765265 1.092673 2.153778 3.492146 16 17 18 19 20 16 C 0.000000 17 C 1.386508 0.000000 18 C 2.432952 1.395640 0.000000 19 C 2.809665 2.400132 1.385806 0.000000 20 C 2.394865 2.719767 2.366534 1.369753 0.000000 21 C 3.542578 4.671181 4.970520 4.269153 2.993300 22 C 4.483356 5.649048 6.068902 5.480343 4.285028 23 C 6.417110 7.604742 8.203940 7.778771 6.648241 24 C 6.530287 7.608515 7.975660 7.381336 6.294640 25 C 7.836591 8.824962 9.073112 8.418010 7.411554 26 C 8.952006 9.977210 10.320105 9.735733 8.719719 27 C 10.178854 11.140636 11.393144 10.764587 9.806639 28 C 10.420852 11.280773 11.362674 10.639291 9.765092 29 C 9.486976 10.282269 10.248672 9.452845 8.622035 30 C 8.161478 9.014234 9.047952 8.270481 7.370011 31 C 11.781016 12.592746 12.613893 11.870789 11.050001 32 H 4.998618 5.240150 5.485988 5.395187 5.087837 33 H 4.299491 5.448199 6.348121 6.247119 5.236340 34 H 1.083709 2.129918 3.398997 3.891878 3.398476 35 H 3.395691 2.136305 1.090376 2.177422 3.375035 36 H 3.943510 4.850936 4.838747 3.897415 2.687295 37 H 7.274177 8.467951 9.146396 8.792687 7.676811 38 H 8.992127 10.086474 10.567657 10.072755 9.012180 39 H 11.057331 12.043535 12.357087 11.771823 10.802041 40 H 9.907437 10.604723 10.430854 9.569696 8.831877 41 H 7.501718 8.285569 8.204574 7.352190 6.492321 42 H 4.065300 5.017278 5.096860 4.180842 2.926566 43 H 4.458630 5.692439 6.154987 5.497554 4.179871 21 22 23 24 25 21 C 0.000000 22 C 1.380560 0.000000 23 C 3.785067 2.420241 0.000000 24 C 3.524012 2.221684 1.406392 0.000000 25 C 4.803848 3.604215 2.555850 1.470474 0.000000 26 C 6.019117 4.726206 3.018924 2.506393 1.400879 27 C 7.218493 5.984216 4.403577 3.775015 2.420080 28 C 7.414117 6.329602 5.216479 4.262077 2.791825 29 C 6.472871 5.549488 4.971487 3.755079 2.420621 30 C 5.106683 4.165777 3.797077 2.476980 1.401676 31 C 8.794414 7.743774 6.620737 5.691738 4.221511 32 H 6.597224 7.805238 9.841578 10.005059 11.350821 33 H 4.646448 5.270298 6.601563 7.211148 8.655823 34 H 3.875138 4.590766 6.226068 6.570310 7.939570 35 H 6.006868 7.063190 9.145278 8.884756 9.920768 36 H 1.085384 2.089552 4.455119 3.865640 4.925814 37 H 4.831813 3.483561 1.081866 2.240745 2.943084 38 H 6.200967 4.840411 2.712739 2.746307 2.167427 39 H 8.152750 6.872260 5.056828 4.651393 3.403756 40 H 6.955987 6.192838 5.917433 4.623390 3.404959 41 H 4.479092 3.779476 4.072333 2.667681 2.149563 42 H 2.692878 3.887331 6.087058 5.898315 7.094318 43 H 2.770044 3.484978 5.204336 5.382277 6.697050 26 27 28 29 30 26 C 0.000000 27 C 1.385625 0.000000 28 C 2.409255 1.400731 0.000000 29 C 2.792216 2.429449 1.401613 0.000000 30 C 2.418071 2.790980 2.408417 1.384532 0.000000 31 C 3.715468 2.449539 1.429686 2.451154 3.715232 32 H 12.484046 13.735875 13.958097 12.960795 11.630976 33 H 9.501818 10.853786 11.415150 10.729380 9.361153 34 H 8.938783 10.220440 10.603130 9.783500 8.439016 35 H 11.163443 12.190590 12.107248 10.976907 9.831051 36 H 6.251396 7.324602 7.314466 6.224547 4.924751 37 H 2.884526 4.217471 5.265865 5.306997 4.318912 38 H 1.084469 2.128995 3.384470 3.876559 3.408992 39 H 2.147268 1.084321 2.158299 3.411452 3.875288 40 H 3.876697 3.411256 2.158890 1.084496 2.147343 41 H 3.397125 3.875051 3.394896 2.145427 1.084133 42 H 8.294618 9.446148 9.558418 8.542878 7.255458 43 H 7.701428 8.952709 9.313823 8.508711 7.183996 31 32 33 34 35 31 C 0.000000 32 H 15.318925 0.000000 33 H 12.833837 4.164490 0.000000 34 H 11.989680 5.220800 3.850547 0.000000 35 H 13.314983 6.125627 7.328937 4.260394 0.000000 36 H 8.632339 6.782306 5.425252 4.512522 5.823030 37 H 6.597266 10.680725 7.210550 6.973171 10.071875 38 H 4.576611 12.481350 9.227964 8.849112 11.439276 39 H 2.672331 14.618929 11.568251 11.030101 13.155556 40 H 2.674097 13.306648 11.361817 10.304396 11.101087 41 H 4.593636 10.886658 8.937844 7.894302 8.974395 42 H 10.882329 4.586971 3.829311 4.540762 6.135589 43 H 10.688675 5.131875 2.758302 4.519289 7.238087 36 37 38 39 40 36 H 0.000000 37 H 5.533866 0.000000 38 H 6.605620 2.211528 0.000000 39 H 8.325130 4.658525 2.450776 0.000000 40 H 6.549960 6.332585 4.961002 4.306076 0.000000 41 H 4.117459 4.804164 4.303172 4.959369 2.478261 42 H 2.667900 7.061439 8.464910 10.377667 8.883596 43 H 3.314026 6.032906 7.660062 9.772509 9.043490 41 42 43 41 H 0.000000 42 H 6.519452 0.000000 43 H 6.676052 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): 0.3169030 0.0584997 0.0553719 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6346253330 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.004579 -0.002602 0.001533 Rot= 1.000000 0.000045 -0.000013 -0.000169 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 4.22D-15 for 1794. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2615 2483. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1794. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2901 231. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308883 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009567 -0.000022033 -0.000010528 2 9 0.000002071 0.000008924 0.000018154 3 9 0.000025323 0.000031327 0.000023844 4 8 -0.000028172 -0.000010374 -0.000014315 5 1 0.000021690 0.000001193 0.000020254 6 7 -0.000002639 -0.000015925 0.000033077 7 7 0.000000690 0.000002001 -0.000001294 8 7 -0.000016930 0.000007004 0.000021158 9 7 -0.000001442 -0.000021154 -0.000029584 10 7 -0.000007428 0.000006652 0.000018018 11 6 -0.000002305 0.000004456 -0.000001341 12 6 0.000009582 -0.000011159 -0.000052132 13 6 0.000014355 -0.000013365 -0.000017438 14 6 0.000070752 0.000028792 -0.000010881 15 6 -0.000031335 0.000003970 -0.000012491 16 6 -0.000012575 0.000008037 -0.000002327 17 6 0.000000515 -0.000048872 -0.000018840 18 6 0.000004431 0.000049134 0.000012879 19 6 0.000026062 -0.000018071 0.000017832 20 6 -0.000064931 -0.000016517 -0.000050246 21 6 -0.000031040 -0.000001520 0.000023093 22 6 -0.000016296 0.000049050 0.000012595 23 6 -0.000011023 0.000030458 0.000024895 24 6 0.000014135 -0.000034982 -0.000018327 25 6 -0.000003117 -0.000015025 0.000014545 26 6 -0.000001014 -0.000002460 0.000000622 27 6 0.000002066 -0.000016520 0.000006908 28 6 -0.000010808 0.000014775 0.000026550 29 6 0.000003626 0.000006253 -0.000014362 30 6 0.000002998 0.000015623 0.000012568 31 6 0.000024259 -0.000015430 -0.000036139 32 1 -0.000004418 0.000000656 0.000004759 33 1 -0.000001078 0.000006261 -0.000001633 34 1 0.000011926 0.000007570 0.000014635 35 1 0.000004380 -0.000008866 0.000002776 36 1 0.000005366 -0.000008199 -0.000013322 37 1 0.000006283 0.000004430 -0.000002153 38 1 -0.000002165 0.000008820 0.000003860 39 1 0.000001911 0.000004053 -0.000003372 40 1 0.000002884 -0.000003236 -0.000000785 41 1 0.000001564 -0.000004191 0.000000429 42 1 -0.000004342 -0.000014061 -0.000001918 43 1 -0.000013379 0.000002524 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070752 RMS 0.000019236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045978 RMS 0.000010544 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= -1.14D-07 DEPred=-9.07D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 9.60D-03 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00060 0.00253 0.00799 0.01000 0.01183 Eigenvalues --- 0.01229 0.01487 0.01566 0.01723 0.01794 Eigenvalues --- 0.01813 0.01887 0.02038 0.02048 0.02074 Eigenvalues --- 0.02077 0.02135 0.02138 0.02143 0.02162 Eigenvalues --- 0.02179 0.02181 0.02197 0.02209 0.02215 Eigenvalues --- 0.02268 0.02286 0.02302 0.02391 0.02464 Eigenvalues --- 0.02485 0.02526 0.02577 0.03773 0.04552 Eigenvalues --- 0.05519 0.06122 0.06557 0.06967 0.07485 Eigenvalues --- 0.08496 0.08547 0.09415 0.11705 0.12922 Eigenvalues --- 0.15822 0.15902 0.15968 0.16000 0.16001 Eigenvalues --- 0.16002 0.16004 0.16012 0.16068 0.16273 Eigenvalues --- 0.16772 0.18082 0.20200 0.22039 0.22250 Eigenvalues --- 0.22970 0.23081 0.23489 0.23599 0.23770 Eigenvalues --- 0.23860 0.24029 0.24833 0.24896 0.24947 Eigenvalues --- 0.25007 0.25088 0.25314 0.25866 0.27454 Eigenvalues --- 0.27782 0.28497 0.31526 0.32865 0.34365 Eigenvalues --- 0.34500 0.34761 0.34969 0.35229 0.35326 Eigenvalues --- 0.35369 0.35417 0.35444 0.35542 0.35765 Eigenvalues --- 0.35813 0.35888 0.36297 0.37306 0.39088 Eigenvalues --- 0.40062 0.41231 0.41748 0.42246 0.42470 Eigenvalues --- 0.43356 0.44612 0.45418 0.45603 0.46510 Eigenvalues --- 0.46704 0.46858 0.47240 0.47565 0.48587 Eigenvalues --- 0.49349 0.49855 0.51753 0.52327 0.53724 Eigenvalues --- 0.54076 0.54471 0.55507 0.57234 0.59953 Eigenvalues --- 0.65143 0.70591 1.28010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.93661832D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.92892 -0.53816 -0.39076 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00417943 RMS(Int)= 0.00000619 Iteration 2 RMS(Cart)= 0.00001043 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 3.34330 0.00002 -0.00018 0.00008 -0.00010 3.34320 R2 3.17614 0.00001 0.00006 0.00002 0.00008 3.17622 R3 2.54572 -0.00002 0.00002 -0.00003 -0.00001 2.54571 R4 2.59590 0.00005 -0.00012 0.00005 -0.00007 2.59583 R5 1.82656 -0.00002 0.00003 -0.00003 0.00000 1.82656 R6 2.65758 0.00001 -0.00017 0.00003 -0.00014 2.65744 R7 2.56695 0.00001 -0.00005 0.00002 -0.00003 2.56691 R8 2.49476 -0.00003 0.00004 -0.00004 -0.00001 2.49475 R9 2.55208 -0.00000 -0.00002 0.00000 -0.00002 2.55206 R10 2.49432 -0.00000 0.00003 -0.00001 0.00002 2.49434 R11 2.54308 0.00002 -0.00001 0.00002 0.00001 2.54308 R12 2.72197 -0.00001 0.00004 -0.00003 0.00000 2.72197 R13 2.53623 -0.00002 0.00002 -0.00005 -0.00002 2.53621 R14 2.52424 0.00002 0.00000 0.00002 0.00002 2.52426 R15 2.19594 0.00002 -0.00001 0.00001 -0.00000 2.19593 R16 2.04430 -0.00000 0.00001 -0.00001 -0.00000 2.04429 R17 2.04151 -0.00001 0.00000 -0.00000 -0.00000 2.04151 R18 2.92616 -0.00001 0.00001 -0.00006 -0.00006 2.92611 R19 2.05574 -0.00001 0.00000 -0.00002 -0.00001 2.05573 R20 2.06485 -0.00001 0.00002 -0.00001 0.00001 2.06486 R21 2.95076 0.00002 0.00017 0.00005 0.00022 2.95098 R22 2.79260 0.00001 -0.00008 0.00003 -0.00006 2.79254 R23 2.64217 -0.00002 0.00006 -0.00002 0.00004 2.64221 R24 2.63741 0.00000 -0.00001 -0.00001 -0.00002 2.63739 R25 2.62012 -0.00001 -0.00001 -0.00001 -0.00002 2.62010 R26 2.04791 -0.00001 0.00002 -0.00002 0.00000 2.04791 R27 2.63738 0.00003 -0.00003 0.00005 0.00001 2.63739 R28 2.61879 -0.00001 -0.00002 -0.00003 -0.00005 2.61875 R29 2.06051 -0.00001 0.00001 -0.00001 -0.00001 2.06051 R30 2.58846 -0.00004 0.00009 -0.00006 0.00003 2.58849 R31 2.60888 0.00000 0.00004 0.00001 0.00006 2.60894 R32 2.05108 -0.00001 0.00001 -0.00001 -0.00000 2.05108 R33 2.65770 -0.00003 0.00006 -0.00007 -0.00001 2.65769 R34 2.04443 -0.00001 0.00001 -0.00001 0.00000 2.04443 R35 2.77879 0.00002 0.00002 0.00002 0.00004 2.77884 R36 2.64728 0.00000 0.00001 -0.00001 0.00000 2.64728 R37 2.64878 0.00001 0.00001 0.00000 0.00002 2.64880 R38 2.61845 0.00000 -0.00002 0.00001 -0.00002 2.61843 R39 2.04935 -0.00001 -0.00002 -0.00001 -0.00003 2.04932 R40 2.64700 0.00001 -0.00001 0.00001 -0.00000 2.64700 R41 2.04907 -0.00001 0.00001 -0.00001 0.00000 2.04907 R42 2.64866 0.00001 -0.00002 0.00001 -0.00001 2.64865 R43 2.70172 -0.00002 0.00003 -0.00003 -0.00000 2.70171 R44 2.61639 -0.00001 0.00001 -0.00001 -0.00000 2.61638 R45 2.04940 -0.00000 0.00001 -0.00001 0.00000 2.04940 R46 2.04871 -0.00000 -0.00001 -0.00000 -0.00001 2.04871 A1 1.55442 -0.00000 0.00005 -0.00002 0.00002 1.55445 A2 1.90739 0.00000 0.00003 0.00000 0.00004 1.90742 A3 1.78742 -0.00000 -0.00001 0.00000 -0.00001 1.78742 A4 1.78572 -0.00000 -0.00003 -0.00001 -0.00003 1.78569 A5 1.91621 -0.00001 0.00002 -0.00000 0.00002 1.91623 A6 2.11312 -0.00001 0.00001 -0.00003 -0.00003 2.11309 A7 2.25308 0.00002 -0.00003 0.00004 0.00000 2.25309 A8 1.95692 0.00001 0.00003 0.00000 0.00003 1.95695 A9 2.01032 0.00000 0.00003 0.00000 0.00003 2.01035 A10 2.15146 0.00000 -0.00001 0.00002 0.00000 2.15146 A11 2.12138 -0.00001 -0.00002 -0.00002 -0.00003 2.12135 A12 1.92509 0.00001 -0.00001 0.00000 -0.00001 1.92508 A13 2.21692 -0.00000 -0.00006 0.00002 -0.00004 2.21688 A14 2.14118 -0.00001 0.00007 -0.00002 0.00005 2.14123 A15 1.95343 0.00001 -0.00002 0.00000 -0.00001 1.95341 A16 1.87897 -0.00000 -0.00001 0.00000 -0.00001 1.87897 A17 1.90900 0.00000 -0.00004 0.00004 -0.00000 1.90899 A18 1.92250 -0.00000 0.00000 -0.00001 -0.00000 1.92249 A19 1.88539 -0.00001 0.00004 -0.00004 -0.00001 1.88539 A20 1.91454 0.00000 0.00003 0.00001 0.00004 1.91457 A21 1.83705 -0.00001 0.00014 -0.00008 0.00006 1.83711 A22 1.95712 0.00001 0.00005 -0.00002 0.00003 1.95715 A23 1.95674 -0.00001 0.00013 -0.00006 0.00008 1.95682 A24 1.93374 0.00001 -0.00002 0.00008 0.00006 1.93379 A25 1.93448 0.00003 0.00010 0.00016 0.00025 1.93473 A26 1.84682 -0.00002 -0.00038 -0.00008 -0.00046 1.84636 A27 2.09314 -0.00002 -0.00004 -0.00002 -0.00006 2.09308 A28 2.12914 0.00002 0.00001 0.00000 0.00001 2.12916 A29 2.05961 0.00000 0.00004 0.00001 0.00005 2.05965 A30 2.07188 0.00000 -0.00005 0.00002 -0.00003 2.07185 A31 2.13944 -0.00002 0.00023 -0.00010 0.00012 2.13956 A32 2.07041 0.00002 -0.00018 0.00008 -0.00010 2.07031 A33 2.06343 0.00001 -0.00002 0.00003 0.00001 2.06344 A34 2.08994 0.00001 -0.00003 0.00001 -0.00003 2.08992 A35 2.12875 -0.00001 0.00005 -0.00003 0.00001 2.12876 A36 2.08198 0.00000 -0.00001 -0.00001 -0.00002 2.08197 A37 2.05882 -0.00001 0.00007 -0.00003 0.00004 2.05886 A38 2.14118 0.00001 -0.00007 0.00004 -0.00003 2.14115 A39 2.06591 -0.00000 0.00002 0.00004 0.00006 2.06597 A40 2.04333 0.00001 0.00006 0.00002 0.00008 2.04341 A41 2.08492 -0.00002 -0.00001 -0.00000 -0.00001 2.08491 A42 2.15435 0.00001 -0.00005 -0.00002 -0.00007 2.15428 A43 2.22794 -0.00002 0.00004 -0.00003 0.00000 2.22795 A44 2.04231 -0.00000 0.00005 -0.00004 0.00001 2.04232 A45 2.01291 0.00002 -0.00009 0.00007 -0.00002 2.01290 A46 1.96808 -0.00001 0.00001 -0.00001 0.00000 1.96809 A47 2.19041 -0.00002 0.00008 -0.00006 0.00002 2.19043 A48 2.12338 0.00003 -0.00007 0.00006 -0.00001 2.12337 A49 1.95044 0.00000 -0.00005 0.00001 -0.00004 1.95040 A50 2.09909 -0.00000 -0.00013 -0.00001 -0.00014 2.09895 A51 2.23364 0.00000 0.00018 -0.00000 0.00018 2.23381 A52 1.99487 0.00000 -0.00003 0.00002 -0.00001 1.99485 A53 2.10077 0.00001 -0.00011 -0.00000 -0.00011 2.10066 A54 2.18750 -0.00001 0.00014 -0.00001 0.00013 2.18763 A55 2.12188 0.00001 0.00007 0.00003 0.00010 2.12198 A56 2.07970 -0.00001 -0.00001 -0.00002 -0.00003 2.07967 A57 2.08160 -0.00000 -0.00006 -0.00000 -0.00006 2.08154 A58 2.10432 0.00000 0.00004 0.00000 0.00004 2.10436 A59 2.10966 0.00000 0.00004 0.00000 0.00004 2.10971 A60 2.06919 -0.00000 -0.00008 -0.00001 -0.00008 2.06911 A61 2.08894 -0.00000 0.00001 0.00000 0.00001 2.08895 A62 2.09924 0.00000 -0.00001 0.00000 -0.00000 2.09924 A63 2.09501 0.00000 -0.00001 -0.00001 -0.00001 2.09500 A64 2.09804 -0.00000 -0.00003 -0.00001 -0.00004 2.09800 A65 2.09197 -0.00000 0.00002 -0.00001 0.00001 2.09199 A66 2.09318 0.00000 0.00001 0.00001 0.00002 2.09320 A67 2.08800 -0.00000 0.00002 -0.00000 0.00002 2.08802 A68 2.09444 0.00000 -0.00002 -0.00000 -0.00002 2.09442 A69 2.10075 -0.00000 -0.00001 0.00000 -0.00000 2.10075 A70 2.10547 0.00000 0.00002 0.00001 0.00003 2.10550 A71 2.07963 -0.00001 0.00001 -0.00002 -0.00001 2.07962 A72 2.09808 0.00000 -0.00003 0.00002 -0.00001 2.09806 A73 3.14188 -0.00000 -0.00000 -0.00002 -0.00002 3.14186 A74 3.14144 -0.00001 0.00000 -0.00007 -0.00006 3.14137 D1 -0.00624 0.00000 0.00010 -0.00001 0.00009 -0.00614 D2 3.08081 -0.00000 0.00041 -0.00016 0.00025 3.08106 D3 0.00150 -0.00000 0.00007 0.00000 0.00007 0.00156 D4 3.13622 0.00000 0.00043 0.00006 0.00050 3.13672 D5 -2.86260 -0.00001 0.00104 -0.00067 0.00037 -2.86223 D6 -0.75871 0.00000 0.00113 -0.00063 0.00050 -0.75821 D7 1.31600 -0.00003 0.00076 -0.00078 -0.00002 1.31598 D8 0.00210 0.00000 0.00002 -0.00002 -0.00001 0.00209 D9 3.13607 0.00000 -0.00001 0.00002 0.00001 3.13608 D10 -0.00502 -0.00000 -0.00000 -0.00000 -0.00001 -0.00502 D11 3.13805 0.00000 -0.00003 0.00003 -0.00000 3.13805 D12 -0.00469 0.00000 0.00002 -0.00004 -0.00002 -0.00471 D13 -3.10774 -0.00000 0.00013 -0.00012 0.00000 -3.10773 D14 0.00159 -0.00000 -0.00002 0.00004 0.00002 0.00161 D15 -3.13252 -0.00000 0.00001 -0.00001 0.00000 -3.13252 D16 0.00644 0.00000 -0.00001 0.00003 0.00002 0.00646 D17 -3.13655 -0.00000 0.00002 -0.00000 0.00001 -3.13654 D18 3.10550 0.00000 -0.00013 0.00012 -0.00001 3.10548 D19 -0.03750 0.00000 -0.00011 0.00009 -0.00002 -0.03751 D20 1.78175 0.00000 0.00027 -0.00004 0.00023 1.78198 D21 -0.33335 0.00000 0.00028 -0.00004 0.00025 -0.33310 D22 -2.41265 -0.00000 0.00028 -0.00007 0.00021 -2.41244 D23 -1.31311 -0.00000 0.00040 -0.00015 0.00026 -1.31285 D24 2.85498 -0.00000 0.00042 -0.00014 0.00027 2.85526 D25 0.77568 -0.00001 0.00041 -0.00017 0.00024 0.77592 D26 0.00941 0.00000 -0.00025 0.00001 -0.00024 0.00917 D27 -3.08001 0.00001 -0.00055 0.00016 -0.00039 -3.08040 D28 -0.00838 -0.00000 0.00031 -0.00001 0.00029 -0.00809 D29 -3.14029 -0.00000 0.00010 0.00000 0.00010 -3.14019 D30 1.14846 0.00001 -0.00002 0.00013 0.00011 1.14858 D31 -0.97075 0.00000 -0.00015 0.00016 0.00001 -0.97074 D32 -3.01556 -0.00000 0.00028 0.00010 0.00038 -3.01518 D33 -3.04497 0.00001 -0.00004 0.00013 0.00010 -3.04488 D34 1.11901 0.00000 -0.00017 0.00016 -0.00001 1.11899 D35 -0.92581 -0.00000 0.00026 0.00010 0.00037 -0.92545 D36 -0.95412 0.00000 0.00002 0.00011 0.00013 -0.95399 D37 -3.07333 -0.00000 -0.00011 0.00014 0.00002 -3.07331 D38 1.16504 -0.00001 0.00032 0.00008 0.00040 1.16544 D39 -0.04272 -0.00000 0.00027 0.00006 0.00033 -0.04239 D40 -3.12858 -0.00000 0.00012 0.00015 0.00026 -3.12831 D41 2.00417 -0.00001 0.00046 0.00000 0.00047 2.00464 D42 -1.08168 -0.00001 0.00031 0.00009 0.00040 -1.08128 D43 -2.18110 0.00002 0.00033 0.00019 0.00052 -2.18058 D44 1.01623 0.00002 0.00018 0.00027 0.00046 1.01669 D45 0.10103 0.00000 -0.00135 0.00017 -0.00118 0.09985 D46 -3.03418 0.00000 -0.00081 0.00019 -0.00062 -3.03479 D47 -1.94611 0.00001 -0.00167 0.00020 -0.00147 -1.94758 D48 1.20187 0.00001 -0.00113 0.00022 -0.00091 1.20096 D49 2.23965 -0.00001 -0.00146 0.00006 -0.00140 2.23825 D50 -0.89556 -0.00001 -0.00092 0.00009 -0.00084 -0.89640 D51 -3.11011 0.00000 -0.00008 0.00014 0.00006 -3.11005 D52 -0.02731 0.00000 -0.00020 0.00010 -0.00010 -0.02741 D53 -0.02206 0.00000 0.00006 0.00006 0.00013 -0.02193 D54 3.06074 0.00000 -0.00006 0.00002 -0.00004 3.06070 D55 0.05296 -0.00000 0.00012 -0.00006 0.00006 0.05301 D56 -3.12565 -0.00001 0.00017 -0.00025 -0.00008 -3.12573 D57 -3.03392 -0.00000 -0.00002 0.00002 -0.00001 -3.03393 D58 0.07066 -0.00000 0.00003 -0.00017 -0.00014 0.07052 D59 3.13768 0.00000 -0.00002 0.00004 0.00001 3.13769 D60 -0.05367 -0.00000 -0.00012 0.00004 -0.00008 -0.05375 D61 0.05253 0.00001 0.00008 0.00008 0.00016 0.05269 D62 -3.13882 0.00000 -0.00001 0.00008 0.00007 -3.13875 D63 -3.10782 -0.00001 -0.00002 -0.00004 -0.00006 -3.10789 D64 0.08502 -0.00001 0.00013 -0.00006 0.00007 0.08509 D65 0.08426 -0.00000 0.00007 -0.00004 0.00003 0.08429 D66 -3.00608 -0.00000 0.00022 -0.00006 0.00016 -3.00592 D67 -0.03630 -0.00000 0.00003 -0.00006 -0.00003 -0.03633 D68 3.05151 -0.00000 -0.00013 -0.00004 -0.00017 3.05134 D69 3.06284 0.00000 -0.00002 -0.00002 -0.00004 3.06279 D70 -0.04091 0.00000 -0.00007 0.00016 0.00009 -0.04081 D71 0.08095 0.00001 0.00071 0.00020 0.00091 0.08186 D72 -3.11974 0.00000 0.00104 0.00004 0.00108 -3.11866 D73 -3.06694 0.00001 0.00018 0.00018 0.00036 -3.06658 D74 0.01555 0.00000 0.00051 0.00002 0.00053 0.01608 D75 0.00355 0.00000 -0.00023 0.00001 -0.00022 0.00333 D76 3.13490 0.00000 -0.00001 -0.00001 -0.00002 3.13488 D77 -3.13052 -0.00000 -0.00063 -0.00006 -0.00069 -3.13121 D78 0.00083 -0.00000 -0.00041 -0.00008 -0.00049 0.00034 D79 -3.08009 -0.00001 -0.00565 -0.00013 -0.00577 -3.08586 D80 0.06195 -0.00001 -0.00542 -0.00014 -0.00556 0.05639 D81 0.07232 -0.00001 -0.00588 -0.00011 -0.00599 0.06634 D82 -3.06882 -0.00001 -0.00566 -0.00012 -0.00577 -3.07460 D83 -3.13862 -0.00000 0.00005 -0.00001 0.00004 -3.13858 D84 0.00819 -0.00000 -0.00037 -0.00002 -0.00040 0.00779 D85 0.00253 -0.00000 -0.00017 -0.00000 -0.00017 0.00236 D86 -3.13385 -0.00000 -0.00059 -0.00001 -0.00061 -3.13446 D87 3.13887 0.00000 -0.00006 0.00002 -0.00004 3.13883 D88 -0.00139 0.00000 -0.00010 0.00001 -0.00009 -0.00147 D89 -0.00229 0.00000 0.00016 0.00000 0.00016 -0.00212 D90 3.14064 -0.00000 0.00012 -0.00000 0.00012 3.14076 D91 -0.00085 -0.00000 0.00008 -0.00001 0.00007 -0.00078 D92 -3.14085 -0.00000 -0.00006 -0.00001 -0.00007 -3.14092 D93 3.13565 0.00000 0.00049 0.00001 0.00050 3.13615 D94 -0.00435 0.00000 0.00035 0.00000 0.00035 -0.00400 D95 -0.00111 0.00000 0.00003 0.00001 0.00004 -0.00107 D96 3.14090 0.00000 -0.00005 0.00001 -0.00004 3.14087 D97 3.13889 0.00000 0.00017 0.00002 0.00018 3.13908 D98 -0.00227 0.00000 0.00009 0.00002 0.00011 -0.00217 D99 0.00136 -0.00000 -0.00004 -0.00001 -0.00005 0.00131 D100 -3.14103 0.00000 -0.00001 -0.00000 -0.00001 -3.14104 D101 -3.14066 -0.00000 0.00004 -0.00001 0.00003 -3.14063 D102 0.00014 -0.00000 0.00008 -0.00001 0.00007 0.00021 D103 0.00036 0.00000 -0.00005 0.00000 -0.00005 0.00031 D104 3.14060 0.00000 -0.00001 0.00001 -0.00001 3.14059 D105 -3.14044 -0.00000 -0.00009 -0.00001 -0.00010 -3.14054 D106 -0.00020 -0.00000 -0.00005 -0.00000 -0.00005 -0.00025 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.025572 0.000006 NO RMS Displacement 0.004180 0.000004 NO Predicted change in Energy=-9.448720D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.196380 5.357281 7.721822 2 9 0 -0.347930 7.419759 1.467734 3 9 0 2.952895 10.149405 4.815059 4 8 0 2.728638 5.925571 5.047880 5 1 0 1.784019 5.733033 4.977980 6 7 0 5.157258 6.087223 1.632387 7 7 0 4.906844 8.149205 2.526160 8 7 0 4.745821 7.198363 3.471573 9 7 0 1.883082 7.728014 8.746505 10 7 0 -0.103243 9.146298 15.943423 11 6 0 5.152012 7.432596 1.445130 12 6 0 4.893420 5.979126 2.921395 13 6 0 4.413959 7.548236 4.828858 14 6 0 2.913887 7.316834 5.135243 15 6 0 2.014744 8.094893 4.122952 16 6 0 1.194638 7.391962 3.235109 17 6 0 0.435281 8.106976 2.321597 18 6 0 0.418828 9.502439 2.305972 19 6 0 1.257827 10.199908 3.160376 20 6 0 2.045961 9.486705 4.024351 21 6 0 2.562743 7.842087 6.471115 22 6 0 2.205250 7.121728 7.593305 23 6 0 1.765463 5.504844 9.339712 24 6 0 1.641905 6.851667 9.725364 25 6 0 1.270342 7.321244 11.068420 26 6 0 1.076184 6.428249 12.130178 27 6 0 0.722823 6.893434 13.386629 28 6 0 0.559383 8.268663 13.596571 29 6 0 0.753358 9.170996 12.541741 30 6 0 1.106025 8.695488 11.290164 31 6 0 0.193964 8.752645 14.891265 32 1 0 5.340455 7.899223 0.487516 33 1 0 4.801790 5.066535 3.492250 34 1 0 1.169064 6.309233 3.196770 35 1 0 -0.296485 9.998013 1.648975 36 1 0 2.578100 8.920072 6.596694 37 1 0 1.612685 4.621905 9.945940 38 1 0 1.202824 5.360435 11.989549 39 1 0 0.574339 6.198030 14.205239 40 1 0 0.626439 10.235111 12.708130 41 1 0 1.257485 9.385033 10.467410 42 1 0 4.668134 8.596378 4.970988 43 1 0 4.998411 6.931153 5.515565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059812 0.000000 3 F 5.655620 5.436083 0.000000 4 O 2.784999 4.951294 4.236186 0.000000 5 H 2.799982 4.439828 4.571340 0.966573 0.000000 6 N 6.810348 5.666556 5.611590 4.194034 4.764156 7 N 6.491252 5.409714 3.613554 4.006020 4.647724 8 N 5.287140 5.478201 3.705157 2.858980 3.631628 9 N 2.601635 7.619248 4.739610 4.200427 4.265154 10 N 9.340216 14.580342 11.583898 11.709205 11.638431 11 C 7.241516 5.500003 4.855264 4.596050 5.168454 12 C 5.541193 5.626749 4.974217 3.034978 3.736105 13 C 4.252903 5.830029 2.983451 2.349748 3.199028 14 C 3.323411 4.909243 2.850877 1.406258 1.951860 15 C 4.525415 3.617764 2.362236 2.463960 2.522437 16 C 5.027326 2.346040 3.631969 2.790985 2.477300 17 C 6.310683 1.347133 4.089896 4.177396 3.809339 18 C 7.047940 2.372365 3.624304 5.064313 4.817861 19 C 6.718535 3.629425 2.369342 4.898563 4.851137 20 C 5.544913 4.066850 1.373651 3.767669 3.881761 21 C 2.805842 5.803809 2.866785 2.392937 2.698883 22 C 1.769144 6.643054 4.176656 2.860754 2.990959 23 C 1.680783 8.372656 6.591997 4.418658 4.367737 24 C 2.560237 8.512968 6.058454 4.890552 4.879467 25 C 3.989288 9.736616 7.066400 6.349916 6.315041 26 C 4.672837 10.802726 8.419027 7.289871 7.220685 27 C 6.051543 11.978464 9.436440 8.631036 8.554417 28 C 6.757853 12.192315 9.294140 9.125561 9.066933 29 C 6.313347 11.265580 8.093013 8.401932 8.372116 30 C 5.006552 10.011074 6.888526 7.019361 7.005675 31 C 8.181630 13.500422 10.540046 10.550314 10.484252 32 H 8.287453 5.792102 5.430598 5.613717 6.124123 33 H 4.976141 6.012981 5.568106 2.730547 3.429075 34 H 4.736844 2.554233 4.532972 2.450730 1.970504 35 H 8.039294 2.585129 4.539325 6.106448 5.796622 36 H 3.755676 6.092522 2.196806 3.374688 3.661695 37 H 2.414162 9.140677 7.659985 5.189979 5.093583 38 H 4.381855 10.833016 8.801721 7.129814 7.045475 39 H 6.735916 12.829155 10.461662 9.411294 9.317825 40 H 7.149910 11.628504 8.229235 9.037190 9.020195 41 H 4.964128 9.350606 5.950442 6.595716 6.614241 42 H 4.916137 6.230419 2.319106 3.301630 4.064100 43 H 3.898208 6.723617 3.877111 2.526221 3.472291 6 7 8 9 10 6 N 0.000000 7 N 2.261262 0.000000 8 N 2.187812 1.350494 0.000000 9 N 8.001444 6.929158 6.025007 0.000000 10 N 15.551095 14.356814 13.522385 7.599516 0.000000 11 C 1.358353 1.319947 2.079983 8.005201 15.516281 12 C 1.320166 2.205818 1.345742 6.786211 14.302826 13 C 3.592281 2.430332 1.440404 4.667506 12.103407 14 C 4.337586 3.387038 2.477461 3.777942 11.369554 15 C 4.484312 3.304079 2.947345 4.639955 12.054661 16 C 4.469163 3.854412 3.564308 5.564385 12.894318 17 C 5.181841 4.476439 4.552887 6.596907 13.672028 18 C 5.879637 4.692762 5.038874 6.839085 13.652086 19 C 5.869795 4.233549 4.612181 6.140525 12.898406 20 C 5.192123 3.495444 3.582082 5.041652 12.116073 21 C 5.764056 4.599109 3.765297 2.377467 9.926382 22 C 6.731798 5.833548 4.842422 1.342104 8.896768 23 C 8.440752 7.955212 6.795998 2.303956 7.769250 24 C 8.856544 8.010741 6.990307 1.335783 6.853840 25 C 10.279575 9.320938 8.355007 2.435611 5.383605 26 C 11.268322 10.482022 9.435610 3.713450 4.829045 27 C 12.588741 11.706100 10.704477 4.855253 3.506419 28 C 13.001571 11.894061 11.008514 5.056444 2.591723 29 C 12.162154 10.890700 10.104404 4.214533 3.507965 30 C 10.792970 9.568303 8.753277 2.830199 4.828910 31 C 14.406131 13.246554 12.391309 6.454538 1.162038 32 H 2.151194 2.099186 3.122402 8.955091 16.433932 33 H 2.151104 3.232215 2.132663 6.573395 13.990551 34 H 4.289787 4.219741 3.695844 5.772549 13.120399 35 H 6.711026 5.591259 6.048533 7.763913 14.321103 36 H 6.270680 4.752529 4.174886 2.554552 9.726362 37 H 9.155671 8.851354 7.640164 3.340610 7.706124 38 H 11.110201 10.538156 9.406738 4.072532 5.627761 39 H 13.382527 12.608670 11.559131 5.818199 3.488938 40 H 12.665125 11.240346 10.559599 4.853778 3.490712 41 H 10.204970 8.826582 8.117373 2.469534 5.647591 42 H 4.204921 2.496824 2.051518 4.771278 11.977594 43 H 3.976999 3.229330 2.076801 4.558425 11.818374 11 12 13 14 15 11 C 0.000000 12 C 2.087775 0.000000 13 C 3.465214 2.516030 0.000000 14 C 4.317352 3.257167 1.548429 0.000000 15 C 4.177537 3.769216 2.559955 1.561592 0.000000 16 C 4.343556 3.971840 3.595620 2.563585 1.398195 17 C 4.844640 4.976194 4.735866 3.832025 2.395773 18 C 5.237206 5.728390 5.113211 4.359697 2.798133 19 C 5.075900 5.575810 4.447062 3.867137 2.435275 20 C 4.529822 4.650553 3.164222 2.587608 1.395649 21 C 5.668555 4.637154 2.492059 1.477751 2.424476 22 C 6.824961 5.509859 3.564053 2.565600 3.609251 23 C 8.803940 7.155687 5.615851 4.720143 5.829673 24 C 9.012247 7.591290 5.669679 4.785764 5.750795 25 C 10.377257 9.016762 6.990421 6.156611 7.027959 26 C 11.480040 9.978711 8.105824 7.286690 8.232513 27 C 12.747855 11.302698 9.342842 8.547831 9.430180 28 C 13.017248 11.746712 9.604664 8.834237 9.586331 29 C 12.062543 10.948936 8.690334 7.934861 8.580507 30 C 10.718657 9.579107 7.348952 6.561411 7.249512 31 C 14.391779 13.155040 10.977750 10.229345 10.940952 32 H 1.081794 3.132153 4.452959 5.275299 4.931028 33 H 3.148269 1.080321 2.845307 3.365628 4.163696 34 H 4.493780 3.749084 3.837731 2.795952 2.182103 35 H 6.025698 6.686226 6.188808 5.445115 3.883839 36 H 5.947791 5.245731 2.894400 2.195214 2.667900 37 H 9.627595 7.870801 6.526491 5.665561 6.791943 38 H 11.448786 9.809928 8.146984 7.330535 8.367785 39 H 13.612480 12.084185 10.221656 9.433453 10.359796 40 H 12.457530 11.493508 9.145903 8.431926 8.956183 41 H 10.019026 9.042266 6.717918 5.954253 6.518440 42 H 3.744356 3.331905 1.087845 2.177520 2.830394 43 H 4.104080 2.765338 1.092677 2.153749 3.492267 16 17 18 19 20 16 C 0.000000 17 C 1.386496 0.000000 18 C 2.432959 1.395647 0.000000 19 C 2.809651 2.400104 1.385781 0.000000 20 C 2.394912 2.719801 2.366567 1.369769 0.000000 21 C 3.542042 4.670627 4.970066 4.268855 2.993073 22 C 4.481990 5.647514 6.067535 5.479385 4.284381 23 C 6.415079 7.602264 8.201688 7.777243 6.647327 24 C 6.528046 7.605755 7.973073 7.379519 6.293507 25 C 7.833997 8.821657 9.069906 8.415701 7.410109 26 C 8.947906 9.971817 10.314930 9.732201 8.717743 27 C 10.174700 11.135094 11.387725 10.760821 9.804489 28 C 10.417872 11.276816 11.358679 10.636338 9.763244 29 C 9.485415 10.280304 10.246596 9.451092 8.620697 30 C 8.160328 9.012849 9.046498 8.269207 7.368958 31 C 11.777894 12.588553 12.609613 11.867608 11.048011 32 H 4.999438 5.240969 5.486301 5.394923 5.087533 33 H 4.299450 5.448037 6.347822 6.246706 5.235993 34 H 1.083710 2.129846 3.398961 3.891858 3.398554 35 H 3.395699 2.136334 1.090372 2.177379 3.375041 36 H 3.943265 4.850696 4.838585 3.897356 2.687228 37 H 7.272086 8.465377 9.144070 8.791128 7.675886 38 H 8.987068 10.079777 10.561369 10.068655 9.010070 39 H 11.052330 12.036792 12.350541 11.767378 10.799608 40 H 9.906790 10.604036 10.429995 9.568673 8.830808 41 H 7.502165 8.286358 8.205255 7.352331 6.491921 42 H 4.065595 5.017553 5.097044 4.180888 2.926533 43 H 4.458868 5.692639 6.155126 5.497603 4.179895 21 22 23 24 25 21 C 0.000000 22 C 1.380590 0.000000 23 C 3.785130 2.420261 0.000000 24 C 3.524062 2.221704 1.406388 0.000000 25 C 4.803831 3.604204 2.555951 1.470497 0.000000 26 C 6.019450 4.726406 3.019020 2.506482 1.400880 27 C 7.218697 5.984339 4.403728 3.775092 2.420101 28 C 7.414010 6.329576 5.216721 4.262156 2.791883 29 C 6.472431 5.549279 4.971721 3.755100 2.420646 30 C 5.106227 4.165547 3.797280 2.476982 1.401684 31 C 8.794268 7.743731 6.620994 5.691817 4.221568 32 H 6.597152 7.805527 9.842510 10.005723 11.351451 33 H 4.646575 5.271100 6.603349 7.212717 8.657552 34 H 3.874702 4.589483 6.224024 6.568132 7.937084 35 H 6.006350 7.061640 9.142628 8.881718 9.916955 36 H 1.085383 2.089567 4.455143 3.865661 4.925730 37 H 4.831831 3.483553 1.081867 2.240837 2.943399 38 H 6.201700 4.840865 2.712757 2.746470 2.167443 39 H 8.153119 6.872464 5.056939 4.651475 3.403772 40 H 6.955300 6.192514 5.917689 4.623392 3.404979 41 H 4.478254 3.779059 4.072544 2.667650 2.149559 42 H 2.692955 3.888050 6.088417 5.899675 7.095748 43 H 2.770443 3.486413 5.206766 5.384688 6.699618 26 27 28 29 30 26 C 0.000000 27 C 1.385616 0.000000 28 C 2.409257 1.400730 0.000000 29 C 2.792179 2.429416 1.401606 0.000000 30 C 2.418033 2.790951 2.408424 1.384530 0.000000 31 C 3.715472 2.449548 1.429686 2.451164 3.715245 32 H 12.485966 13.737586 13.958598 12.960062 11.630205 33 H 9.505167 10.856992 11.417047 10.729850 9.361381 34 H 8.934683 10.216343 10.600328 9.782177 8.438082 35 H 11.157197 12.184003 12.102405 10.974446 9.829351 36 H 6.251749 7.324789 7.314221 6.223843 4.924033 37 H 2.884720 4.217825 5.266441 5.307623 4.319459 38 H 1.084455 2.128925 3.384425 3.876508 3.408972 39 H 2.147261 1.084323 2.158292 3.411423 3.875261 40 H 3.876661 3.411225 2.158875 1.084497 2.147340 41 H 3.397093 3.875019 3.394890 2.145414 1.084130 42 H 8.298004 9.449260 9.559807 8.542362 7.254683 43 H 7.706483 8.957440 9.316468 8.509084 7.183979 31 32 33 34 35 31 C 0.000000 32 H 15.319357 0.000000 33 H 12.835771 4.164458 0.000000 34 H 11.986755 5.221938 3.850754 0.000000 35 H 13.309760 6.126092 7.328680 4.260353 0.000000 36 H 8.632036 6.781947 5.425137 4.512355 5.822810 37 H 6.597880 10.681708 7.212365 6.971024 10.069116 38 H 4.576554 12.484479 9.232715 8.843886 11.431646 39 H 2.672336 14.621418 11.572371 11.025083 13.147547 40 H 2.674101 13.304952 11.361346 10.304025 11.100131 41 H 4.593635 10.884695 8.936688 7.894972 8.975264 42 H 10.883681 4.586891 3.829402 4.541187 6.135780 43 H 10.691319 5.131806 2.758489 4.519678 7.238236 36 37 38 39 40 36 H 0.000000 37 H 5.533870 0.000000 38 H 6.606457 2.211278 0.000000 39 H 8.325535 4.658751 2.450682 0.000000 40 H 6.548890 6.333282 4.960953 4.306051 0.000000 41 H 4.116146 4.804737 4.303172 4.959339 2.478241 42 H 2.667572 7.062744 8.469940 10.381841 8.881673 43 H 3.313992 6.035229 7.667210 9.778564 9.042305 41 42 43 41 H 0.000000 42 H 6.516530 0.000000 43 H 6.673592 1.782868 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3168399 0.0585061 0.0553834 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6708716574 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.005842 -0.003281 0.001919 Rot= 1.000000 0.000057 -0.000015 -0.000214 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3034. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2903 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3034. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2523 1380. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308895 A.U. after 8 cycles NFock= 8 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 0.000004285 -0.000032626 0.000006085 2 9 0.000005307 0.000006868 0.000018061 3 9 0.000033451 0.000030034 0.000033459 4 8 -0.000040631 -0.000041178 -0.000022698 5 1 0.000028615 0.000000924 0.000016879 6 7 -0.000002092 -0.000016884 0.000030781 7 7 0.000005312 -0.000012876 -0.000012298 8 7 -0.000022222 -0.000000845 0.000034281 9 7 0.000003940 -0.000023746 -0.000043833 10 7 -0.000006586 0.000008935 0.000023082 11 6 -0.000001767 0.000026099 -0.000014955 12 6 0.000011218 -0.000009620 -0.000047162 13 6 0.000005538 -0.000018664 -0.000011353 14 6 0.000066718 0.000079305 -0.000019039 15 6 -0.000017996 -0.000028849 0.000002906 16 6 -0.000010787 0.000019894 -0.000007500 17 6 -0.000007705 -0.000053046 -0.000028057 18 6 0.000005529 0.000050353 0.000018762 19 6 0.000034074 -0.000011358 0.000031234 20 6 -0.000075474 -0.000011366 -0.000077237 21 6 -0.000033330 -0.000009951 0.000027639 22 6 -0.000012421 0.000066386 0.000020620 23 6 -0.000007077 0.000034463 0.000007881 24 6 0.000009970 -0.000039184 -0.000003445 25 6 -0.000004478 -0.000012300 0.000016881 26 6 0.000002880 -0.000008154 -0.000007176 27 6 -0.000000068 -0.000013763 0.000015705 28 6 -0.000008495 0.000011856 0.000025774 29 6 0.000003257 0.000014316 -0.000014157 30 6 0.000002416 0.000012997 0.000010908 31 6 0.000021539 -0.000019081 -0.000043831 32 1 -0.000003893 -0.000000365 0.000002789 33 1 -0.000001665 0.000009847 0.000003665 34 1 0.000013189 0.000006180 0.000023359 35 1 0.000001141 -0.000012196 0.000000618 36 1 0.000002005 -0.000005894 -0.000015777 37 1 0.000006031 0.000003762 -0.000000953 38 1 -0.000001439 0.000009852 0.000003946 39 1 0.000002325 0.000003988 -0.000005277 40 1 0.000003010 -0.000004509 -0.000001941 41 1 0.000000923 -0.000003367 0.000001085 42 1 0.000000830 -0.000012518 -0.000001167 43 1 -0.000015377 0.000006280 0.000001457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079305 RMS 0.000023404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056423 RMS 0.000011370 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.19D-07 DEPred=-9.45D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.22D-02 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00052 0.00253 0.00694 0.00953 0.01187 Eigenvalues --- 0.01268 0.01490 0.01575 0.01724 0.01794 Eigenvalues --- 0.01817 0.01896 0.02019 0.02047 0.02074 Eigenvalues --- 0.02076 0.02133 0.02138 0.02143 0.02172 Eigenvalues --- 0.02180 0.02181 0.02194 0.02209 0.02215 Eigenvalues --- 0.02274 0.02293 0.02304 0.02397 0.02454 Eigenvalues --- 0.02479 0.02525 0.02570 0.03767 0.04556 Eigenvalues --- 0.05525 0.06148 0.06548 0.07021 0.07476 Eigenvalues --- 0.08319 0.08496 0.09382 0.11845 0.12992 Eigenvalues --- 0.15813 0.15875 0.15977 0.16000 0.16001 Eigenvalues --- 0.16002 0.16005 0.16010 0.16065 0.16296 Eigenvalues --- 0.16962 0.17940 0.19969 0.22041 0.22271 Eigenvalues --- 0.22992 0.23202 0.23563 0.23686 0.23776 Eigenvalues --- 0.23880 0.24015 0.24784 0.24910 0.24984 Eigenvalues --- 0.25021 0.25125 0.25331 0.25867 0.27452 Eigenvalues --- 0.27676 0.28383 0.31586 0.33361 0.34389 Eigenvalues --- 0.34640 0.34749 0.34985 0.35218 0.35326 Eigenvalues --- 0.35370 0.35441 0.35448 0.35545 0.35772 Eigenvalues --- 0.35830 0.35950 0.36304 0.37081 0.39290 Eigenvalues --- 0.39984 0.41220 0.41759 0.42467 0.42638 Eigenvalues --- 0.43416 0.44683 0.45488 0.45629 0.46567 Eigenvalues --- 0.46708 0.46814 0.47205 0.47876 0.48777 Eigenvalues --- 0.49289 0.50205 0.51821 0.52333 0.53636 Eigenvalues --- 0.54164 0.54424 0.55560 0.57177 0.59784 Eigenvalues --- 0.64552 0.74689 1.28490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.28787176D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.57616 -0.39885 -0.17731 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00281731 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000474 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 3.34320 0.00003 -0.00008 0.00008 -0.00000 3.34319 R2 3.17622 -0.00000 0.00006 0.00002 0.00007 3.17629 R3 2.54571 -0.00002 -0.00000 -0.00003 -0.00003 2.54568 R4 2.59583 0.00006 -0.00006 0.00006 -0.00000 2.59582 R5 1.82656 -0.00003 0.00000 -0.00001 -0.00001 1.82655 R6 2.65744 0.00004 -0.00011 0.00005 -0.00006 2.65739 R7 2.56691 0.00002 -0.00002 0.00001 -0.00001 2.56690 R8 2.49475 -0.00002 0.00000 -0.00003 -0.00003 2.49472 R9 2.55206 0.00001 -0.00001 0.00000 -0.00001 2.55206 R10 2.49434 -0.00001 0.00001 -0.00001 0.00001 2.49434 R11 2.54308 0.00001 0.00000 0.00002 0.00002 2.54310 R12 2.72197 -0.00000 0.00001 -0.00002 -0.00001 2.72196 R13 2.53621 -0.00003 -0.00001 -0.00004 -0.00005 2.53616 R14 2.52426 0.00002 0.00001 0.00002 0.00003 2.52430 R15 2.19593 0.00003 -0.00000 0.00001 0.00000 2.19594 R16 2.04429 -0.00000 -0.00000 -0.00000 -0.00000 2.04429 R17 2.04151 -0.00001 -0.00000 -0.00000 -0.00000 2.04151 R18 2.92611 -0.00001 -0.00003 -0.00004 -0.00007 2.92603 R19 2.05573 -0.00001 -0.00001 -0.00001 -0.00002 2.05571 R20 2.06486 -0.00001 0.00001 -0.00001 -0.00000 2.06486 R21 2.95098 -0.00000 0.00016 0.00000 0.00016 2.95114 R22 2.79254 0.00002 -0.00004 0.00003 -0.00001 2.79253 R23 2.64221 -0.00003 0.00003 -0.00002 0.00002 2.64222 R24 2.63739 0.00001 -0.00001 -0.00000 -0.00001 2.63738 R25 2.62010 -0.00001 -0.00001 -0.00001 -0.00002 2.62008 R26 2.04791 -0.00001 0.00000 -0.00001 -0.00001 2.04791 R27 2.63739 0.00004 0.00001 0.00004 0.00004 2.63743 R28 2.61875 -0.00000 -0.00003 -0.00001 -0.00004 2.61870 R29 2.06051 -0.00001 -0.00000 -0.00000 -0.00001 2.06050 R30 2.58849 -0.00005 0.00003 -0.00004 -0.00002 2.58847 R31 2.60894 0.00000 0.00004 0.00001 0.00005 2.60899 R32 2.05108 -0.00001 -0.00000 -0.00001 -0.00001 2.05107 R33 2.65769 -0.00004 0.00000 -0.00005 -0.00005 2.65764 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77884 0.00002 0.00003 0.00001 0.00004 2.77888 R36 2.64728 0.00000 0.00000 -0.00001 -0.00000 2.64728 R37 2.64880 0.00001 0.00001 0.00001 0.00002 2.64882 R38 2.61843 0.00000 -0.00001 0.00000 -0.00001 2.61842 R39 2.04932 -0.00001 -0.00002 -0.00000 -0.00002 2.04930 R40 2.64700 0.00001 -0.00000 0.00001 0.00001 2.64700 R41 2.04907 -0.00001 0.00000 -0.00000 0.00000 2.04907 R42 2.64865 0.00001 -0.00001 0.00001 0.00000 2.64865 R43 2.70171 -0.00003 0.00000 -0.00002 -0.00002 2.70170 R44 2.61638 -0.00001 -0.00000 -0.00001 -0.00001 2.61637 R45 2.04940 -0.00001 0.00000 -0.00000 0.00000 2.04940 R46 2.04871 -0.00000 -0.00000 -0.00000 -0.00001 2.04870 A1 1.55445 -0.00000 0.00002 -0.00001 0.00001 1.55446 A2 1.90742 0.00001 0.00003 0.00002 0.00005 1.90747 A3 1.78742 0.00000 -0.00001 -0.00000 -0.00001 1.78741 A4 1.78569 0.00001 -0.00002 0.00001 -0.00001 1.78567 A5 1.91623 -0.00001 0.00002 -0.00002 -0.00001 1.91623 A6 2.11309 -0.00000 -0.00001 -0.00001 -0.00003 2.11307 A7 2.25309 0.00002 -0.00000 0.00004 0.00004 2.25312 A8 1.95695 0.00001 0.00002 0.00002 0.00004 1.95699 A9 2.01035 -0.00001 0.00002 -0.00001 0.00002 2.01036 A10 2.15146 0.00001 0.00000 0.00001 0.00001 2.15147 A11 2.12135 0.00000 -0.00002 -0.00000 -0.00003 2.12132 A12 1.92508 0.00001 -0.00001 0.00002 0.00001 1.92509 A13 2.21688 0.00000 -0.00003 0.00001 -0.00002 2.21686 A14 2.14123 -0.00001 0.00004 -0.00003 0.00001 2.14124 A15 1.95341 0.00001 -0.00001 0.00002 0.00001 1.95343 A16 1.87897 -0.00000 -0.00000 0.00001 0.00001 1.87898 A17 1.90899 0.00001 -0.00001 0.00001 0.00000 1.90900 A18 1.92249 0.00000 -0.00000 0.00002 0.00001 1.92251 A19 1.88539 -0.00001 -0.00000 -0.00006 -0.00006 1.88533 A20 1.91457 0.00000 0.00002 -0.00000 0.00002 1.91460 A21 1.83711 -0.00001 0.00005 -0.00006 -0.00001 1.83710 A22 1.95715 0.00000 0.00002 -0.00004 -0.00002 1.95713 A23 1.95682 -0.00001 0.00006 0.00002 0.00008 1.95690 A24 1.93379 0.00001 0.00003 0.00007 0.00010 1.93389 A25 1.93473 0.00002 0.00017 0.00010 0.00027 1.93500 A26 1.84636 -0.00001 -0.00032 -0.00008 -0.00041 1.84595 A27 2.09308 -0.00001 -0.00004 -0.00000 -0.00004 2.09304 A28 2.12916 0.00001 0.00001 -0.00001 0.00000 2.12916 A29 2.05965 0.00000 0.00003 0.00001 0.00004 2.05970 A30 2.07185 0.00000 -0.00002 0.00000 -0.00002 2.07183 A31 2.13956 -0.00003 0.00010 -0.00009 0.00001 2.13957 A32 2.07031 0.00003 -0.00008 0.00009 0.00001 2.07032 A33 2.06344 0.00000 0.00000 0.00002 0.00002 2.06346 A34 2.08992 0.00001 -0.00002 -0.00000 -0.00002 2.08989 A35 2.12876 -0.00002 0.00001 -0.00002 -0.00001 2.12876 A36 2.08197 0.00001 -0.00001 0.00001 -0.00001 2.08196 A37 2.05886 -0.00001 0.00003 -0.00003 0.00000 2.05886 A38 2.14115 0.00001 -0.00003 0.00003 -0.00000 2.14115 A39 2.06597 -0.00001 0.00004 -0.00000 0.00004 2.06600 A40 2.04341 -0.00000 0.00006 -0.00001 0.00005 2.04345 A41 2.08491 -0.00001 -0.00001 0.00000 -0.00001 2.08490 A42 2.15428 0.00002 -0.00005 0.00001 -0.00004 2.15424 A43 2.22795 -0.00000 0.00001 0.00002 0.00003 2.22798 A44 2.04232 -0.00001 0.00001 -0.00006 -0.00005 2.04228 A45 2.01290 0.00002 -0.00002 0.00004 0.00002 2.01291 A46 1.96809 -0.00001 0.00000 -0.00002 -0.00002 1.96807 A47 2.19043 -0.00001 0.00002 -0.00003 -0.00001 2.19042 A48 2.12337 0.00003 -0.00002 0.00004 0.00002 2.12339 A49 1.95040 0.00001 -0.00003 0.00001 -0.00002 1.95038 A50 2.09895 -0.00000 -0.00010 0.00000 -0.00009 2.09886 A51 2.23381 -0.00000 0.00013 -0.00001 0.00012 2.23393 A52 1.99485 -0.00000 -0.00001 0.00001 -0.00000 1.99485 A53 2.10066 0.00001 -0.00008 0.00001 -0.00007 2.10059 A54 2.18763 -0.00001 0.00009 -0.00002 0.00007 2.18771 A55 2.12198 0.00001 0.00007 0.00000 0.00007 2.12205 A56 2.07967 -0.00001 -0.00002 -0.00001 -0.00003 2.07964 A57 2.08154 0.00000 -0.00005 0.00000 -0.00004 2.08150 A58 2.10436 0.00000 0.00003 -0.00000 0.00003 2.10439 A59 2.10971 0.00000 0.00003 -0.00000 0.00003 2.10974 A60 2.06911 -0.00000 -0.00006 0.00000 -0.00005 2.06905 A61 2.08895 -0.00000 0.00001 0.00000 0.00001 2.08896 A62 2.09924 0.00000 -0.00000 -0.00000 -0.00000 2.09924 A63 2.09500 0.00000 -0.00001 -0.00000 -0.00001 2.09499 A64 2.09800 0.00000 -0.00003 -0.00000 -0.00003 2.09797 A65 2.09199 -0.00001 0.00001 -0.00001 0.00000 2.09199 A66 2.09320 0.00000 0.00002 0.00001 0.00002 2.09322 A67 2.08802 -0.00000 0.00002 -0.00000 0.00001 2.08803 A68 2.09442 0.00000 -0.00001 0.00000 -0.00001 2.09441 A69 2.10075 0.00000 -0.00000 0.00000 -0.00000 2.10075 A70 2.10550 0.00000 0.00002 0.00000 0.00002 2.10552 A71 2.07962 -0.00000 -0.00001 -0.00001 -0.00002 2.07960 A72 2.09806 0.00000 -0.00001 0.00001 -0.00000 2.09806 A73 3.14186 -0.00000 -0.00001 -0.00000 -0.00001 3.14185 A74 3.14137 -0.00001 -0.00004 -0.00004 -0.00007 3.14130 D1 -0.00614 0.00000 0.00007 0.00004 0.00012 -0.00603 D2 3.08106 -0.00000 0.00020 -0.00013 0.00006 3.08112 D3 0.00156 -0.00000 0.00004 -0.00006 -0.00002 0.00155 D4 3.13672 0.00000 0.00035 0.00007 0.00042 3.13714 D5 -2.86223 -0.00001 0.00034 -0.00059 -0.00025 -2.86248 D6 -0.75821 0.00000 0.00042 -0.00056 -0.00014 -0.75835 D7 1.31598 -0.00002 0.00007 -0.00068 -0.00061 1.31537 D8 0.00209 0.00000 0.00000 0.00008 0.00008 0.00217 D9 3.13608 0.00000 0.00000 0.00000 0.00000 3.13608 D10 -0.00502 -0.00000 -0.00000 -0.00002 -0.00002 -0.00504 D11 3.13805 0.00000 -0.00001 -0.00002 -0.00003 3.13802 D12 -0.00471 0.00000 -0.00000 0.00009 0.00008 -0.00463 D13 -3.10773 -0.00000 0.00002 -0.00004 -0.00002 -3.10775 D14 0.00161 -0.00000 0.00000 -0.00010 -0.00010 0.00151 D15 -3.13252 -0.00000 -0.00000 -0.00003 -0.00003 -3.13255 D16 0.00646 0.00000 0.00000 -0.00005 -0.00004 0.00642 D17 -3.13654 -0.00000 0.00001 -0.00004 -0.00003 -3.13657 D18 3.10548 0.00000 -0.00002 0.00009 0.00007 3.10555 D19 -0.03751 0.00000 -0.00002 0.00010 0.00008 -0.03744 D20 1.78198 0.00000 0.00017 -0.00001 0.00016 1.78214 D21 -0.33310 -0.00000 0.00018 -0.00005 0.00013 -0.33297 D22 -2.41244 -0.00000 0.00016 -0.00006 0.00010 -2.41234 D23 -1.31285 -0.00000 0.00020 -0.00016 0.00004 -1.31281 D24 2.85526 -0.00000 0.00021 -0.00020 0.00001 2.85527 D25 0.77592 -0.00001 0.00019 -0.00021 -0.00002 0.77590 D26 0.00917 0.00000 -0.00017 -0.00001 -0.00018 0.00899 D27 -3.08040 0.00001 -0.00029 0.00016 -0.00013 -3.08053 D28 -0.00809 -0.00000 0.00021 -0.00004 0.00017 -0.00792 D29 -3.14019 -0.00000 0.00007 -0.00003 0.00004 -3.14015 D30 1.14858 0.00000 0.00005 -0.00019 -0.00014 1.14844 D31 -0.97074 0.00000 -0.00003 -0.00014 -0.00017 -0.97091 D32 -3.01518 -0.00000 0.00025 -0.00014 0.00010 -3.01507 D33 -3.04488 0.00000 0.00004 -0.00015 -0.00011 -3.04499 D34 1.11899 0.00000 -0.00004 -0.00010 -0.00014 1.11885 D35 -0.92545 -0.00000 0.00024 -0.00010 0.00013 -0.92531 D36 -0.95399 -0.00000 0.00006 -0.00017 -0.00011 -0.95410 D37 -3.07331 -0.00000 -0.00001 -0.00013 -0.00014 -3.07345 D38 1.16544 -0.00001 0.00026 -0.00013 0.00013 1.16557 D39 -0.04239 0.00000 0.00023 0.00020 0.00043 -0.04197 D40 -3.12831 0.00000 0.00017 0.00024 0.00041 -3.12791 D41 2.00464 -0.00001 0.00033 0.00015 0.00047 2.00511 D42 -1.08128 -0.00001 0.00027 0.00019 0.00045 -1.08083 D43 -2.18058 0.00002 0.00035 0.00025 0.00061 -2.17997 D44 1.01669 0.00002 0.00029 0.00030 0.00059 1.01727 D45 0.09985 0.00001 -0.00086 0.00034 -0.00052 0.09933 D46 -3.03479 0.00001 -0.00046 0.00028 -0.00018 -3.03497 D47 -1.94758 0.00001 -0.00108 0.00034 -0.00074 -1.94832 D48 1.20096 0.00001 -0.00068 0.00028 -0.00040 1.20056 D49 2.23825 -0.00001 -0.00101 0.00025 -0.00076 2.23748 D50 -0.89640 -0.00001 -0.00061 0.00019 -0.00042 -0.89682 D51 -3.11005 0.00000 0.00003 0.00010 0.00013 -3.10992 D52 -0.02741 0.00000 -0.00008 0.00010 0.00002 -0.02739 D53 -0.02193 0.00000 0.00009 0.00006 0.00014 -0.02179 D54 3.06070 0.00000 -0.00002 0.00006 0.00004 3.06074 D55 0.05301 -0.00000 0.00005 -0.00018 -0.00013 0.05288 D56 -3.12573 -0.00000 -0.00003 -0.00012 -0.00014 -3.12587 D57 -3.03393 -0.00000 -0.00001 -0.00014 -0.00015 -3.03408 D58 0.07052 -0.00000 -0.00009 -0.00008 -0.00016 0.07035 D59 3.13769 0.00000 0.00000 0.00008 0.00008 3.13777 D60 -0.05375 -0.00000 -0.00006 -0.00003 -0.00009 -0.05384 D61 0.05269 0.00000 0.00011 0.00008 0.00018 0.05287 D62 -3.13875 -0.00000 0.00004 -0.00003 0.00001 -3.13874 D63 -3.10789 -0.00000 -0.00004 -0.00009 -0.00013 -3.10802 D64 0.08509 -0.00000 0.00006 -0.00008 -0.00003 0.08507 D65 0.08429 0.00000 0.00003 0.00001 0.00004 0.08433 D66 -3.00592 0.00000 0.00013 0.00002 0.00015 -3.00577 D67 -0.03633 -0.00000 -0.00002 -0.00003 -0.00005 -0.03638 D68 3.05134 -0.00000 -0.00012 -0.00004 -0.00016 3.05118 D69 3.06279 0.00000 -0.00003 0.00012 0.00010 3.06289 D70 -0.04081 0.00000 0.00005 0.00006 0.00011 -0.04070 D71 0.08186 0.00001 0.00064 0.00018 0.00082 0.08268 D72 -3.11866 -0.00000 0.00077 -0.00001 0.00076 -3.11790 D73 -3.06658 0.00001 0.00024 0.00024 0.00048 -3.06610 D74 0.01608 0.00000 0.00038 0.00004 0.00042 0.01651 D75 0.00333 0.00000 -0.00016 0.00007 -0.00008 0.00325 D76 3.13488 0.00000 -0.00001 0.00007 0.00006 3.13494 D77 -3.13121 -0.00000 -0.00049 -0.00007 -0.00056 -3.13177 D78 0.00034 -0.00000 -0.00034 -0.00008 -0.00042 -0.00008 D79 -3.08586 -0.00000 -0.00412 -0.00008 -0.00420 -3.09006 D80 0.05639 -0.00000 -0.00397 -0.00009 -0.00406 0.05233 D81 0.06634 -0.00000 -0.00428 -0.00007 -0.00435 0.06199 D82 -3.07460 -0.00000 -0.00412 -0.00008 -0.00420 -3.07880 D83 -3.13858 -0.00000 0.00003 -0.00000 0.00002 -3.13855 D84 0.00779 -0.00000 -0.00028 -0.00001 -0.00029 0.00750 D85 0.00236 0.00000 -0.00012 0.00000 -0.00012 0.00224 D86 -3.13446 -0.00000 -0.00043 -0.00001 -0.00044 -3.13490 D87 3.13883 0.00000 -0.00003 0.00001 -0.00002 3.13881 D88 -0.00147 0.00000 -0.00006 0.00000 -0.00006 -0.00153 D89 -0.00212 -0.00000 0.00012 0.00000 0.00012 -0.00201 D90 3.14076 -0.00000 0.00009 -0.00000 0.00008 3.14084 D91 -0.00078 -0.00000 0.00005 -0.00001 0.00005 -0.00073 D92 -3.14092 -0.00000 -0.00005 -0.00001 -0.00006 -3.14098 D93 3.13615 0.00000 0.00035 0.00000 0.00036 3.13651 D94 -0.00400 0.00000 0.00025 -0.00000 0.00025 -0.00375 D95 -0.00107 0.00000 0.00003 0.00001 0.00003 -0.00104 D96 3.14087 0.00000 -0.00003 0.00001 -0.00002 3.14085 D97 3.13908 0.00000 0.00013 0.00001 0.00014 3.13922 D98 -0.00217 0.00000 0.00007 0.00002 0.00009 -0.00208 D99 0.00131 -0.00000 -0.00004 -0.00000 -0.00004 0.00127 D100 -3.14104 0.00000 -0.00001 -0.00000 -0.00001 -3.14104 D101 -3.14063 -0.00000 0.00002 -0.00001 0.00001 -3.14062 D102 0.00021 -0.00000 0.00005 -0.00001 0.00004 0.00025 D103 0.00031 0.00000 -0.00004 -0.00000 -0.00004 0.00027 D104 3.14059 0.00000 -0.00001 0.00000 -0.00000 3.14059 D105 -3.14054 -0.00000 -0.00007 -0.00000 -0.00007 -3.14061 D106 -0.00025 -0.00000 -0.00004 0.00000 -0.00004 -0.00028 Item Value Threshold Converged? Maximum Force 0.000056 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.017347 0.000006 NO RMS Displacement 0.002817 0.000004 NO Predicted change in Energy=-6.397908D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.198999 5.357142 7.722301 2 9 0 -0.350105 7.418200 1.470833 3 9 0 2.953019 10.149415 4.814641 4 8 0 2.730597 5.925463 5.048002 5 1 0 1.786028 5.732405 4.978909 6 7 0 5.157141 6.088116 1.631196 7 7 0 4.906300 8.150021 2.525053 8 7 0 4.746164 7.199134 3.470565 9 7 0 1.883916 7.727817 8.746472 10 7 0 -0.105701 9.146935 15.942261 11 6 0 5.151149 7.433476 1.443905 12 6 0 4.894039 5.979942 2.920332 13 6 0 4.414933 7.548934 4.828017 14 6 0 2.915206 7.316784 5.135326 15 6 0 2.014867 8.094481 4.123691 16 6 0 1.194102 7.391131 3.236776 17 6 0 0.433816 8.105753 2.323749 18 6 0 0.417030 9.501232 2.307828 19 6 0 1.256611 10.199065 3.161326 20 6 0 2.045639 9.486277 4.024815 21 6 0 2.564200 7.841965 6.471255 22 6 0 2.206786 7.121569 7.593481 23 6 0 1.767340 5.504696 9.340035 24 6 0 1.642794 6.851489 9.725387 25 6 0 1.270474 7.321190 11.068214 26 6 0 1.071461 6.428035 12.128935 27 6 0 0.717459 6.893399 13.385133 28 6 0 0.558196 8.268997 13.595891 29 6 0 0.756950 9.171490 12.542087 30 6 0 1.110219 8.695795 11.290758 31 6 0 0.192113 8.753153 14.890321 32 1 0 5.338859 7.900173 0.486183 33 1 0 4.803127 5.067318 3.491245 34 1 0 1.168763 6.308390 3.198705 35 1 0 -0.299039 9.996496 1.651430 36 1 0 2.579288 8.919959 6.596755 37 1 0 1.615290 4.621703 9.946367 38 1 0 1.194471 5.359894 11.987658 39 1 0 0.565160 6.197839 14.202909 40 1 0 0.633254 10.235889 12.709089 41 1 0 1.265352 9.385472 10.468804 42 1 0 4.668671 8.597202 4.969934 43 1 0 5.000068 6.932165 5.514422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.058806 0.000000 3 F 5.655874 5.436103 0.000000 4 O 2.785222 4.951276 4.236236 0.000000 5 H 2.799565 4.439771 4.571524 0.966570 0.000000 6 N 6.810763 5.667856 5.611295 4.193940 4.764254 7 N 6.491613 5.410798 3.613184 4.005947 4.647835 8 N 5.287556 5.478948 3.704871 2.858855 3.631639 9 N 2.601596 7.617194 4.739875 4.200480 4.264479 10 N 9.340338 14.576367 11.583810 11.709284 11.637557 11 C 7.241866 5.501341 4.854891 4.595943 5.168553 12 C 5.541663 5.627671 4.973979 3.034868 3.736140 13 C 4.253375 5.830383 2.983265 2.349689 3.199014 14 C 3.323490 4.909283 2.850977 1.406229 1.951862 15 C 4.525144 3.617749 2.362265 2.463993 2.522532 16 C 5.026616 2.346031 3.632021 2.790975 2.477252 17 C 6.309921 1.347118 4.089925 4.177371 3.809349 18 C 7.047370 2.372357 3.624292 5.064313 4.817975 19 C 6.718244 3.629396 2.369328 4.898556 4.851282 20 C 5.544789 4.066861 1.373650 3.767688 3.881913 21 C 2.805857 5.803187 2.867033 2.392973 2.698683 22 C 1.769141 6.641724 4.176920 2.860858 2.990451 23 C 1.680823 8.370747 6.592302 4.418875 4.367106 24 C 2.560232 8.510609 6.058748 4.890682 4.878720 25 C 3.989333 9.733726 7.066611 6.350037 6.314243 26 C 4.672962 10.797982 8.419490 7.290056 7.219236 27 C 6.051670 11.973540 9.436774 8.631186 8.553031 28 C 6.757973 12.188762 9.294165 9.125672 9.066104 29 C 6.313406 11.263759 8.092742 8.401981 8.371856 30 C 5.006589 10.009782 6.888324 7.019428 7.005557 31 C 8.181748 13.496621 10.539994 10.550402 10.483395 32 H 8.287770 5.793629 5.430182 5.613617 6.124248 33 H 4.976677 6.013693 5.567943 2.730436 3.429048 34 H 4.735945 2.554248 4.533023 2.450685 1.970254 35 H 8.038612 2.585118 4.539292 6.106449 5.796732 36 H 3.755681 6.091937 2.197081 3.374691 3.661583 37 H 2.414137 9.138811 7.660270 5.190153 5.092980 38 H 4.382049 10.827094 8.802510 7.130104 7.043527 39 H 6.736059 12.823134 10.462141 9.411463 9.316079 40 H 7.149950 11.627758 8.228675 9.037193 9.020306 41 H 4.964113 9.351114 5.949906 6.595733 6.614752 42 H 4.916584 6.230719 2.318823 3.301577 4.064083 43 H 3.898899 6.723927 3.876958 2.526161 3.472211 6 7 8 9 10 6 N 0.000000 7 N 2.261273 0.000000 8 N 2.187817 1.350489 0.000000 9 N 8.001861 6.929583 6.025543 0.000000 10 N 15.551864 14.357418 13.523229 7.599463 0.000000 11 C 1.358347 1.319951 2.079971 8.005557 15.516853 12 C 1.320151 2.205819 1.345753 6.786738 14.303771 13 C 3.592288 2.430307 1.440400 4.668226 12.104385 14 C 4.337606 3.387073 2.477434 3.777947 11.369484 15 C 4.484631 3.304408 2.947575 4.639149 12.053342 16 C 4.470058 3.855240 3.564921 5.562909 12.891923 17 C 5.182692 4.477231 4.553405 6.595226 13.668907 18 C 5.880122 4.693240 5.039148 6.837609 13.649049 19 C 5.869866 4.233633 4.612179 6.139579 12.896323 20 C 5.192144 3.495461 3.582046 5.041070 12.114823 21 C 5.764157 4.599222 3.765414 2.377484 9.926291 22 C 6.732122 5.833870 4.842819 1.342077 8.896731 23 C 8.441406 7.955802 6.796705 2.303947 7.769400 24 C 8.857161 8.011333 6.991034 1.335800 6.853892 25 C 10.280271 9.321576 8.355812 2.435598 5.383636 26 C 11.269909 10.483595 9.437447 3.713565 4.829035 27 C 12.590246 11.707554 10.706195 4.855311 3.506411 28 C 13.002326 11.894689 11.009356 5.056409 2.591714 29 C 12.162090 10.890431 10.104283 4.214373 3.507984 30 C 10.792808 9.567951 8.753029 2.830014 4.828920 31 C 14.406885 13.247157 12.392142 6.454486 1.162039 32 H 2.151192 2.099172 3.122383 8.955374 16.434354 33 H 2.151079 3.232217 2.132677 6.573999 13.991699 34 H 4.291010 4.220734 3.696638 5.770956 13.117919 35 H 6.711613 5.591802 6.048848 7.762205 14.317367 36 H 6.270681 4.752531 4.174884 2.554610 9.726210 37 H 9.156263 8.851874 7.640782 3.340636 7.706508 38 H 11.112578 10.540559 9.409475 4.072797 5.627700 39 H 13.384555 12.610664 11.561428 5.818303 3.488920 40 H 12.664489 11.239410 10.558799 4.853546 3.490742 41 H 10.204013 8.825305 8.116124 2.469183 5.647603 42 H 4.204912 2.496774 2.051514 4.772100 11.978681 43 H 3.977001 3.229287 2.076799 4.559563 11.820063 11 12 13 14 15 11 C 0.000000 12 C 2.087751 0.000000 13 C 3.465193 2.516057 0.000000 14 C 4.317366 3.257165 1.548390 0.000000 15 C 4.177852 3.769479 2.560081 1.561675 0.000000 16 C 4.344469 3.972547 3.595929 2.563634 1.398204 17 C 4.845546 4.976804 4.736107 3.832068 2.395755 18 C 5.237734 5.728721 5.113321 4.359753 2.798105 19 C 5.075967 5.575837 4.447027 3.867190 2.435235 20 C 4.529822 4.650554 3.164172 2.587679 1.395643 21 C 5.668635 4.637277 2.492250 1.477744 2.424168 22 C 6.825236 5.510259 3.564595 2.565637 3.608716 23 C 8.804501 7.156444 5.616668 4.720258 5.829108 24 C 9.012780 7.592032 5.670574 4.785832 5.749997 25 C 10.377841 9.017602 6.991391 6.156649 7.026984 26 C 11.481491 9.980543 8.107935 7.286963 8.231099 27 C 12.749205 11.304436 9.344799 8.548021 9.428689 28 C 13.017837 11.747632 9.605650 8.834216 9.585141 29 C 12.062311 10.948957 8.690248 7.934615 8.579726 30 C 10.718353 9.578996 7.348703 6.561173 7.248919 31 C 14.392349 13.155966 10.978721 10.229287 10.939680 32 H 1.081791 3.132130 4.452924 5.275317 4.931343 33 H 3.148242 1.080319 2.845360 3.365611 4.163904 34 H 4.494947 3.750074 3.838129 2.795966 2.182112 35 H 6.026334 6.686620 6.188926 5.445160 3.883800 36 H 5.947770 5.245747 2.894432 2.195174 2.667589 37 H 9.628096 7.871479 6.527189 5.665630 6.791422 38 H 11.451017 9.812628 8.150076 7.331085 8.366182 39 H 13.614342 12.086489 10.224227 9.433760 10.358067 40 H 12.456695 11.492916 9.145059 8.431510 8.955643 41 H 10.017909 9.041262 6.716487 5.953778 6.518350 42 H 3.744319 3.331922 1.087836 2.177490 2.830464 43 H 4.104053 2.765370 1.092675 2.153669 3.492354 16 17 18 19 20 16 C 0.000000 17 C 1.386484 0.000000 18 C 2.432963 1.395670 0.000000 19 C 2.809642 2.400101 1.385759 0.000000 20 C 2.394944 2.719825 2.366566 1.369761 0.000000 21 C 3.541507 4.670111 4.969671 4.268646 2.992948 22 C 4.480967 5.646425 6.066642 5.478851 4.284062 23 C 6.413814 7.600793 8.200462 7.776528 6.646954 24 C 6.526454 7.603884 7.971437 7.378502 6.292925 25 C 7.832123 8.819366 9.067818 8.414347 7.409315 26 C 8.945003 9.968099 10.311496 9.730002 8.716571 27 C 10.171729 11.131239 11.384100 10.758454 9.803195 28 C 10.415675 11.274011 11.355999 10.634523 9.762159 29 C 9.484176 10.278845 10.245211 9.450092 8.619961 30 C 8.159400 9.011822 9.045567 8.268550 7.368433 31 C 11.775576 12.585559 12.606718 11.865628 11.046821 32 H 5.000390 5.241981 5.486910 5.395002 5.087528 33 H 4.299991 5.448488 6.348064 6.246715 5.235994 34 H 1.083707 2.129839 3.398971 3.891846 3.398579 35 H 3.395692 2.136352 1.090368 2.177354 3.375026 36 H 3.942780 4.850213 4.838195 3.897147 2.687075 37 H 7.270883 8.463971 9.142916 8.790472 7.675550 38 H 8.983533 10.075192 10.557188 10.066061 9.008796 39 H 11.048782 12.032117 12.346146 11.764543 10.798113 40 H 9.906154 10.603421 10.429415 9.568160 8.830252 41 H 7.502312 8.286800 8.205765 7.352635 6.491841 42 H 4.065842 5.017750 5.097109 4.180810 2.926431 43 H 4.459114 5.692835 6.155208 5.497560 4.179840 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785196 2.420299 0.000000 24 C 3.524117 2.221723 1.406364 0.000000 25 C 4.803849 3.604206 2.555999 1.470519 0.000000 26 C 6.019701 4.726552 3.019067 2.506547 1.400878 27 C 7.218860 5.984429 4.403813 3.775148 2.420112 28 C 7.413963 6.329563 5.216867 4.262216 2.791922 29 C 6.472155 5.549136 4.971861 3.755120 2.420665 30 C 5.105947 4.165394 3.797399 2.476992 1.401694 31 C 8.794187 7.743698 6.621140 5.691867 4.221597 32 H 6.597213 7.805753 9.843006 10.006174 11.351932 33 H 4.646711 5.271553 6.604214 7.213563 8.658523 34 H 3.874104 4.588333 6.222551 6.566371 7.935066 35 H 6.005902 7.060619 9.141162 8.879784 9.914458 36 H 1.085380 2.089599 4.455207 3.865737 4.925749 37 H 4.831865 3.483572 1.081866 2.240878 2.943581 38 H 6.202220 4.841186 2.712758 2.746584 2.167449 39 H 8.153391 6.872610 5.056998 4.651533 3.403777 40 H 6.954853 6.192288 5.917842 4.623398 3.404995 41 H 4.477701 3.778761 4.072657 2.667621 2.149553 42 H 2.693167 3.888620 6.089261 5.900659 7.096828 43 H 2.770689 3.487231 5.208024 5.386095 6.701180 26 27 28 29 30 26 C 0.000000 27 C 1.385610 0.000000 28 C 2.409262 1.400733 0.000000 29 C 2.792160 2.429400 1.401606 0.000000 30 C 2.418010 2.790931 2.408428 1.384525 0.000000 31 C 3.715465 2.449544 1.429676 2.451173 3.715247 32 H 12.487255 13.738772 13.959055 12.959744 11.629843 33 H 9.507184 10.858926 11.418146 10.730029 9.361400 34 H 8.931561 10.213189 10.598030 9.780885 8.437088 35 H 11.153040 12.179585 12.099143 10.972792 9.828250 36 H 6.252059 7.324987 7.314128 6.223436 4.923624 37 H 2.884820 4.218034 5.266804 5.308020 4.319804 38 H 1.084443 2.128876 3.384397 3.876478 3.408959 39 H 2.147255 1.084323 2.158290 3.411409 3.875242 40 H 3.876642 3.411211 2.158869 1.084498 2.147335 41 H 3.397066 3.874996 3.394887 2.145406 1.084126 42 H 8.300391 9.451487 9.560903 8.542182 7.254317 43 H 7.709726 8.960487 9.318127 8.509213 7.183827 31 32 33 34 35 31 C 0.000000 32 H 15.319783 0.000000 33 H 12.836890 4.164430 0.000000 34 H 11.984348 5.223146 3.851550 0.000000 35 H 13.306216 6.126848 7.328971 4.260356 0.000000 36 H 8.631898 6.781909 5.425172 4.511831 5.822366 37 H 6.598257 10.682154 7.213146 6.969594 10.067723 38 H 4.576503 12.486509 9.235639 8.840023 11.426560 39 H 2.672327 14.623089 11.574895 11.021300 13.142157 40 H 2.674114 13.304049 11.360924 10.303369 11.099473 41 H 4.593635 10.883579 8.935806 7.895068 8.975899 42 H 10.884759 4.586832 3.829449 4.541505 6.135849 43 H 10.692984 5.131765 2.758565 4.520015 7.238327 36 37 38 39 40 36 H 0.000000 37 H 5.533914 0.000000 38 H 6.607089 2.211082 0.000000 39 H 8.325877 4.658876 2.450616 0.000000 40 H 6.548232 6.333728 4.960922 4.306040 0.000000 41 H 4.115324 4.805090 4.303164 4.959316 2.478232 42 H 2.667628 7.063471 8.473411 10.384776 8.880563 43 H 3.314053 6.036315 7.671857 9.782508 9.041398 41 42 43 41 H 0.000000 42 H 6.514715 0.000000 43 H 6.671785 1.782874 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167657 0.0585114 0.0553904 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6762469002 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.003987 -0.002175 0.001245 Rot= 1.000000 0.000037 -0.000010 -0.000145 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1776. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3466 1165. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1776. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2837 2590. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308903 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008297 -0.000030405 0.000013377 2 9 0.000005955 0.000001884 0.000010904 3 9 0.000031875 0.000020238 0.000029409 4 8 -0.000039323 -0.000051581 -0.000015999 5 1 0.000030344 0.000002391 0.000014007 6 7 -0.000008107 -0.000012593 0.000020250 7 7 -0.000007286 -0.000019981 -0.000022830 8 7 -0.000014476 -0.000007349 0.000032480 9 7 0.000005088 -0.000019231 -0.000043064 10 7 -0.000003618 0.000008775 0.000022255 11 6 0.000012346 0.000039507 -0.000019349 12 6 0.000006296 -0.000008305 -0.000026662 13 6 0.000000233 -0.000022678 0.000000549 14 6 0.000040567 0.000096352 -0.000026281 15 6 -0.000000371 -0.000048919 0.000013937 16 6 -0.000004581 0.000025924 -0.000011235 17 6 -0.000015489 -0.000040829 -0.000024160 18 6 0.000005118 0.000036223 0.000016763 19 6 0.000032890 -0.000000430 0.000032591 20 6 -0.000069387 -0.000004196 -0.000072828 21 6 -0.000023238 -0.000017005 0.000021681 22 6 -0.000002548 0.000059797 0.000023763 23 6 0.000006482 0.000027979 -0.000009257 24 6 0.000000888 -0.000030141 0.000009048 25 6 -0.000004606 -0.000004975 0.000012728 26 6 0.000005203 -0.000011817 -0.000011805 27 6 -0.000001764 -0.000007491 0.000020900 28 6 -0.000003549 0.000005560 0.000018123 29 6 0.000002087 0.000017811 -0.000008946 30 6 0.000003148 0.000005796 0.000005823 31 6 0.000014521 -0.000016900 -0.000039748 32 1 -0.000002958 -0.000001043 0.000000215 33 1 -0.000001871 0.000010267 0.000006433 34 1 0.000009547 0.000004855 0.000022918 35 1 -0.000001740 -0.000012081 -0.000000756 36 1 -0.000001876 -0.000002036 -0.000013771 37 1 0.000004379 0.000002466 -0.000001174 38 1 -0.000000270 0.000009260 0.000003936 39 1 0.000002692 0.000003396 -0.000005615 40 1 0.000003062 -0.000004769 -0.000002395 41 1 0.000000460 -0.000001658 0.000001477 42 1 0.000003883 -0.000009540 -0.000000329 43 1 -0.000011706 0.000007475 0.000002635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096352 RMS 0.000022058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049529 RMS 0.000010325 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -8.34D-08 DEPred=-6.40D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 8.85D-03 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00055 0.00258 0.00605 0.00934 0.01190 Eigenvalues --- 0.01255 0.01482 0.01575 0.01719 0.01794 Eigenvalues --- 0.01817 0.01884 0.02013 0.02054 0.02074 Eigenvalues --- 0.02077 0.02138 0.02142 0.02168 0.02179 Eigenvalues --- 0.02181 0.02193 0.02209 0.02215 0.02255 Eigenvalues --- 0.02274 0.02301 0.02343 0.02410 0.02457 Eigenvalues --- 0.02492 0.02529 0.02636 0.03746 0.04600 Eigenvalues --- 0.05529 0.06182 0.06547 0.07079 0.07507 Eigenvalues --- 0.08043 0.08494 0.09378 0.11982 0.13036 Eigenvalues --- 0.15748 0.15869 0.15976 0.16000 0.16001 Eigenvalues --- 0.16003 0.16005 0.16008 0.16061 0.16320 Eigenvalues --- 0.16870 0.17604 0.19862 0.22042 0.22269 Eigenvalues --- 0.22977 0.23151 0.23582 0.23783 0.23816 Eigenvalues --- 0.23956 0.24060 0.24609 0.24913 0.24985 Eigenvalues --- 0.25060 0.25179 0.25389 0.25865 0.26857 Eigenvalues --- 0.27556 0.28274 0.31512 0.33384 0.34378 Eigenvalues --- 0.34709 0.34897 0.35058 0.35207 0.35327 Eigenvalues --- 0.35371 0.35444 0.35495 0.35572 0.35769 Eigenvalues --- 0.35824 0.36011 0.36362 0.36779 0.39235 Eigenvalues --- 0.39918 0.41201 0.41763 0.42469 0.42698 Eigenvalues --- 0.43704 0.44828 0.45475 0.45680 0.46560 Eigenvalues --- 0.46696 0.46781 0.47243 0.47944 0.48587 Eigenvalues --- 0.49128 0.50038 0.51878 0.52343 0.53365 Eigenvalues --- 0.54118 0.54336 0.55593 0.56838 0.59016 Eigenvalues --- 0.62307 0.71668 1.27931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-9.66034287D-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: 1.56882 -0.63495 0.06614 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00112578 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34319 0.00003 0.00000 0.00007 0.00007 3.34327 R2 3.17629 -0.00001 0.00004 -0.00000 0.00003 3.17633 R3 2.54568 -0.00001 -0.00002 -0.00002 -0.00004 2.54565 R4 2.59582 0.00005 0.00000 0.00007 0.00007 2.59589 R5 1.82655 -0.00003 -0.00000 -0.00002 -0.00002 1.82653 R6 2.65739 0.00005 -0.00002 0.00005 0.00003 2.65742 R7 2.56690 0.00002 -0.00000 0.00002 0.00002 2.56692 R8 2.49472 -0.00000 -0.00002 -0.00002 -0.00004 2.49469 R9 2.55206 0.00002 -0.00000 0.00001 0.00001 2.55206 R10 2.49434 -0.00001 0.00000 -0.00001 -0.00001 2.49434 R11 2.54310 -0.00000 0.00001 0.00001 0.00002 2.54313 R12 2.72196 0.00000 -0.00000 -0.00001 -0.00002 2.72194 R13 2.53616 -0.00003 -0.00003 -0.00004 -0.00006 2.53609 R14 2.52430 0.00002 0.00002 0.00001 0.00003 2.52433 R15 2.19594 0.00002 0.00000 0.00001 0.00001 2.19594 R16 2.04429 -0.00000 -0.00000 -0.00000 -0.00001 2.04428 R17 2.04151 -0.00001 -0.00000 -0.00000 -0.00001 2.04150 R18 2.92603 -0.00002 -0.00004 -0.00004 -0.00008 2.92596 R19 2.05571 -0.00001 -0.00001 -0.00001 -0.00002 2.05569 R20 2.06486 -0.00001 -0.00000 -0.00001 -0.00001 2.06485 R21 2.95114 -0.00002 0.00008 -0.00002 0.00006 2.95119 R22 2.79253 0.00001 -0.00000 0.00002 0.00002 2.79255 R23 2.64222 -0.00003 0.00001 -0.00002 -0.00001 2.64221 R24 2.63738 0.00001 -0.00001 0.00001 -0.00000 2.63738 R25 2.62008 -0.00001 -0.00001 -0.00001 -0.00002 2.62006 R26 2.04791 -0.00001 -0.00000 -0.00001 -0.00001 2.04790 R27 2.63743 0.00003 0.00002 0.00003 0.00006 2.63749 R28 2.61870 0.00001 -0.00002 0.00000 -0.00002 2.61868 R29 2.06050 -0.00000 -0.00000 -0.00000 -0.00001 2.06049 R30 2.58847 -0.00004 -0.00001 -0.00004 -0.00005 2.58842 R31 2.60899 -0.00000 0.00003 -0.00000 0.00002 2.60901 R32 2.05107 -0.00000 -0.00000 -0.00000 -0.00001 2.05106 R33 2.65764 -0.00003 -0.00003 -0.00003 -0.00006 2.65759 R34 2.04443 -0.00000 -0.00000 -0.00001 -0.00001 2.04443 R35 2.77888 0.00001 0.00002 0.00001 0.00003 2.77891 R36 2.64728 0.00000 -0.00000 -0.00000 -0.00000 2.64727 R37 2.64882 0.00000 0.00001 0.00001 0.00002 2.64884 R38 2.61842 0.00001 -0.00001 0.00000 -0.00000 2.61842 R39 2.04930 -0.00001 -0.00001 -0.00001 -0.00002 2.04928 R40 2.64700 0.00001 0.00000 0.00001 0.00001 2.64701 R41 2.04907 -0.00001 -0.00000 -0.00001 -0.00001 2.04907 R42 2.64865 0.00001 0.00000 0.00001 0.00001 2.64866 R43 2.70170 -0.00002 -0.00001 -0.00002 -0.00003 2.70166 R44 2.61637 -0.00001 -0.00001 -0.00001 -0.00001 2.61636 R45 2.04940 -0.00001 0.00000 -0.00000 -0.00000 2.04940 R46 2.04870 -0.00000 -0.00000 -0.00000 -0.00001 2.04870 A1 1.55446 -0.00000 0.00000 -0.00002 -0.00001 1.55444 A2 1.90747 0.00001 0.00002 0.00001 0.00003 1.90750 A3 1.78741 0.00001 -0.00000 0.00001 0.00001 1.78741 A4 1.78567 0.00002 -0.00000 0.00002 0.00001 1.78569 A5 1.91623 -0.00001 -0.00000 -0.00002 -0.00002 1.91621 A6 2.11307 0.00000 -0.00001 -0.00001 -0.00003 2.11304 A7 2.25312 0.00001 0.00002 0.00003 0.00005 2.25317 A8 1.95699 0.00001 0.00002 0.00001 0.00003 1.95701 A9 2.01036 -0.00002 0.00001 -0.00002 -0.00001 2.01035 A10 2.15147 0.00001 0.00000 0.00001 0.00002 2.15149 A11 2.12132 0.00001 -0.00001 0.00001 -0.00001 2.12132 A12 1.92509 0.00000 0.00001 0.00000 0.00001 1.92510 A13 2.21686 0.00001 -0.00001 0.00002 0.00002 2.21687 A14 2.14124 -0.00001 0.00000 -0.00003 -0.00003 2.14121 A15 1.95343 0.00000 0.00001 0.00000 0.00001 1.95344 A16 1.87898 -0.00000 0.00001 -0.00001 -0.00000 1.87897 A17 1.90900 0.00001 0.00000 0.00004 0.00005 1.90904 A18 1.92251 0.00000 0.00001 -0.00000 0.00001 1.92251 A19 1.88533 -0.00001 -0.00003 -0.00003 -0.00006 1.88527 A20 1.91460 -0.00000 0.00001 -0.00001 0.00000 1.91460 A21 1.83710 -0.00001 -0.00001 -0.00006 -0.00007 1.83704 A22 1.95713 0.00000 -0.00001 0.00001 -0.00000 1.95713 A23 1.95690 -0.00001 0.00004 -0.00005 -0.00001 1.95689 A24 1.93389 0.00001 0.00005 0.00007 0.00013 1.93402 A25 1.93500 0.00001 0.00014 0.00007 0.00021 1.93520 A26 1.84595 -0.00001 -0.00020 -0.00004 -0.00024 1.84571 A27 2.09304 0.00000 -0.00002 0.00002 0.00000 2.09304 A28 2.12916 -0.00000 0.00000 -0.00001 -0.00001 2.12915 A29 2.05970 -0.00000 0.00002 -0.00001 0.00001 2.05971 A30 2.07183 0.00001 -0.00001 0.00001 -0.00000 2.07183 A31 2.13957 -0.00003 -0.00000 -0.00009 -0.00009 2.13948 A32 2.07032 0.00002 0.00001 0.00008 0.00009 2.07041 A33 2.06346 0.00000 0.00001 0.00001 0.00003 2.06348 A34 2.08989 0.00001 -0.00001 0.00001 -0.00000 2.08989 A35 2.12876 -0.00002 -0.00001 -0.00002 -0.00003 2.12873 A36 2.08196 0.00001 -0.00000 0.00002 0.00002 2.08198 A37 2.05886 -0.00001 -0.00000 -0.00004 -0.00005 2.05882 A38 2.14115 0.00001 0.00000 0.00002 0.00003 2.14117 A39 2.06600 -0.00001 0.00002 -0.00003 -0.00001 2.06599 A40 2.04345 -0.00001 0.00002 -0.00003 -0.00001 2.04344 A41 2.08490 -0.00000 -0.00000 -0.00001 -0.00001 2.08489 A42 2.15424 0.00002 -0.00002 0.00004 0.00002 2.15426 A43 2.22798 -0.00000 0.00002 -0.00002 -0.00000 2.22797 A44 2.04228 -0.00001 -0.00003 -0.00004 -0.00007 2.04221 A45 2.01291 0.00001 0.00001 0.00006 0.00007 2.01298 A46 1.96807 -0.00001 -0.00001 -0.00001 -0.00002 1.96805 A47 2.19042 -0.00001 -0.00001 -0.00005 -0.00006 2.19036 A48 2.12339 0.00002 0.00001 0.00006 0.00007 2.12346 A49 1.95038 0.00001 -0.00001 0.00002 0.00001 1.95039 A50 2.09886 -0.00001 -0.00004 -0.00000 -0.00005 2.09881 A51 2.23393 -0.00000 0.00006 -0.00001 0.00004 2.23397 A52 1.99485 -0.00001 -0.00000 -0.00000 -0.00000 1.99485 A53 2.10059 0.00001 -0.00003 0.00002 -0.00002 2.10057 A54 2.18771 -0.00000 0.00003 -0.00001 0.00002 2.18772 A55 2.12205 0.00000 0.00003 0.00000 0.00003 2.12208 A56 2.07964 -0.00000 -0.00001 -0.00001 -0.00002 2.07962 A57 2.08150 0.00000 -0.00002 0.00001 -0.00001 2.08148 A58 2.10439 -0.00000 0.00001 -0.00000 0.00001 2.10440 A59 2.10974 0.00000 0.00001 0.00000 0.00002 2.10975 A60 2.06905 -0.00000 -0.00003 -0.00000 -0.00003 2.06903 A61 2.08896 -0.00000 0.00001 -0.00000 0.00000 2.08896 A62 2.09924 0.00000 -0.00000 0.00000 -0.00000 2.09924 A63 2.09499 0.00000 -0.00000 0.00000 -0.00000 2.09499 A64 2.09797 0.00000 -0.00001 0.00001 -0.00001 2.09797 A65 2.09199 -0.00001 0.00000 -0.00001 -0.00001 2.09198 A66 2.09322 0.00000 0.00001 0.00001 0.00002 2.09324 A67 2.08803 -0.00000 0.00000 -0.00001 -0.00000 2.08803 A68 2.09441 0.00000 -0.00000 0.00000 -0.00000 2.09441 A69 2.10075 0.00000 -0.00000 0.00000 0.00000 2.10075 A70 2.10552 0.00000 0.00001 0.00000 0.00001 2.10554 A71 2.07960 -0.00000 -0.00001 -0.00001 -0.00002 2.07958 A72 2.09806 -0.00000 0.00000 0.00001 0.00001 2.09807 A73 3.14185 -0.00000 -0.00001 -0.00001 -0.00001 3.14184 A74 3.14130 -0.00000 -0.00004 0.00000 -0.00004 3.14126 D1 -0.00603 -0.00000 0.00006 -0.00021 -0.00015 -0.00618 D2 3.08112 -0.00001 0.00002 -0.00027 -0.00025 3.08087 D3 0.00155 0.00000 -0.00001 0.00018 0.00017 0.00171 D4 3.13714 0.00000 0.00020 0.00011 0.00031 3.13745 D5 -2.86248 -0.00001 -0.00017 -0.00068 -0.00085 -2.86332 D6 -0.75835 -0.00000 -0.00011 -0.00062 -0.00073 -0.75908 D7 1.31537 -0.00001 -0.00035 -0.00070 -0.00105 1.31432 D8 0.00217 -0.00000 0.00004 -0.00016 -0.00011 0.00206 D9 3.13608 0.00000 0.00000 0.00003 0.00003 3.13611 D10 -0.00504 0.00000 -0.00001 0.00006 0.00005 -0.00499 D11 3.13802 0.00000 -0.00002 0.00006 0.00005 3.13807 D12 -0.00463 -0.00000 0.00005 -0.00013 -0.00008 -0.00471 D13 -3.10775 -0.00001 -0.00001 -0.00019 -0.00020 -3.10795 D14 0.00151 0.00000 -0.00006 0.00018 0.00012 0.00163 D15 -3.13255 -0.00000 -0.00002 -0.00001 -0.00002 -3.13257 D16 0.00642 0.00000 -0.00003 0.00004 0.00002 0.00643 D17 -3.13657 -0.00000 -0.00002 0.00004 0.00002 -3.13654 D18 3.10555 0.00000 0.00004 0.00011 0.00014 3.10569 D19 -0.03744 0.00000 0.00004 0.00011 0.00015 -0.03728 D20 1.78214 -0.00000 0.00008 -0.00013 -0.00006 1.78208 D21 -0.33297 -0.00000 0.00006 -0.00013 -0.00007 -0.33304 D22 -2.41234 -0.00000 0.00004 -0.00014 -0.00009 -2.41244 D23 -1.31281 -0.00000 0.00001 -0.00020 -0.00020 -1.31300 D24 2.85527 -0.00000 -0.00001 -0.00020 -0.00021 2.85506 D25 0.77590 -0.00000 -0.00003 -0.00021 -0.00024 0.77566 D26 0.00899 0.00000 -0.00009 0.00017 0.00009 0.00907 D27 -3.08053 0.00001 -0.00005 0.00024 0.00019 -3.08035 D28 -0.00792 -0.00000 0.00008 -0.00004 0.00004 -0.00787 D29 -3.14015 -0.00000 0.00002 -0.00009 -0.00007 -3.14022 D30 1.14844 0.00001 -0.00009 0.00031 0.00022 1.14866 D31 -0.97091 0.00000 -0.00010 0.00029 0.00020 -0.97071 D32 -3.01507 0.00000 0.00003 0.00026 0.00029 -3.01478 D33 -3.04499 0.00000 -0.00007 0.00030 0.00023 -3.04476 D34 1.11885 0.00000 -0.00008 0.00028 0.00020 1.11905 D35 -0.92531 -0.00000 0.00005 0.00024 0.00029 -0.92502 D36 -0.95410 -0.00000 -0.00007 0.00027 0.00020 -0.95390 D37 -3.07345 -0.00000 -0.00008 0.00025 0.00017 -3.07328 D38 1.16557 -0.00001 0.00005 0.00022 0.00027 1.16584 D39 -0.04197 0.00000 0.00022 0.00003 0.00026 -0.04171 D40 -3.12791 0.00000 0.00021 0.00010 0.00031 -3.12760 D41 2.00511 -0.00000 0.00024 0.00001 0.00025 2.00537 D42 -1.08083 -0.00000 0.00023 0.00008 0.00031 -1.08052 D43 -2.17997 0.00001 0.00031 0.00012 0.00043 -2.17954 D44 1.01727 0.00001 0.00030 0.00018 0.00048 1.01776 D45 0.09933 0.00000 -0.00022 0.00022 0.00000 0.09933 D46 -3.03497 0.00000 -0.00006 0.00017 0.00011 -3.03486 D47 -1.94832 0.00001 -0.00032 0.00028 -0.00005 -1.94837 D48 1.20056 0.00001 -0.00017 0.00023 0.00007 1.20063 D49 2.23748 -0.00000 -0.00034 0.00017 -0.00017 2.23732 D50 -0.89682 -0.00000 -0.00018 0.00013 -0.00005 -0.89687 D51 -3.10992 0.00000 0.00007 0.00010 0.00016 -3.10976 D52 -0.02739 0.00000 0.00002 0.00012 0.00014 -0.02725 D53 -0.02179 0.00000 0.00007 0.00004 0.00011 -0.02168 D54 3.06074 0.00000 0.00002 0.00006 0.00009 3.06083 D55 0.05288 -0.00000 -0.00008 -0.00007 -0.00014 0.05274 D56 -3.12587 0.00000 -0.00008 -0.00016 -0.00024 -3.12611 D57 -3.03408 -0.00000 -0.00008 -0.00001 -0.00009 -3.03416 D58 0.07035 0.00000 -0.00008 -0.00010 -0.00018 0.07017 D59 3.13777 0.00000 0.00005 0.00004 0.00009 3.13786 D60 -0.05384 -0.00000 -0.00005 0.00002 -0.00002 -0.05386 D61 0.05287 -0.00000 0.00009 0.00002 0.00011 0.05298 D62 -3.13874 -0.00000 0.00000 0.00000 0.00001 -3.13874 D63 -3.10802 -0.00000 -0.00007 -0.00003 -0.00011 -3.10812 D64 0.08507 -0.00000 -0.00002 -0.00005 -0.00007 0.08500 D65 0.08433 0.00000 0.00002 -0.00002 0.00000 0.08433 D66 -3.00577 0.00000 0.00007 -0.00004 0.00004 -3.00573 D67 -0.03638 -0.00000 -0.00002 -0.00005 -0.00007 -0.03645 D68 3.05118 -0.00000 -0.00008 -0.00003 -0.00011 3.05107 D69 3.06289 0.00000 0.00006 0.00001 0.00007 3.06296 D70 -0.04070 -0.00000 0.00006 0.00011 0.00017 -0.04053 D71 0.08268 -0.00000 0.00040 -0.00001 0.00039 0.08307 D72 -3.11790 -0.00000 0.00036 -0.00008 0.00028 -3.11762 D73 -3.06610 0.00000 0.00025 0.00003 0.00028 -3.06582 D74 0.01651 -0.00000 0.00021 -0.00004 0.00017 0.01667 D75 0.00325 -0.00000 -0.00003 -0.00013 -0.00016 0.00309 D76 3.13494 -0.00000 0.00003 -0.00007 -0.00004 3.13490 D77 -3.13177 -0.00000 -0.00027 -0.00004 -0.00032 -3.13209 D78 -0.00008 -0.00000 -0.00021 0.00001 -0.00019 -0.00027 D79 -3.09006 -0.00000 -0.00201 0.00005 -0.00196 -3.09202 D80 0.05233 -0.00000 -0.00194 0.00002 -0.00192 0.05041 D81 0.06199 -0.00000 -0.00208 -0.00001 -0.00209 0.05990 D82 -3.07880 -0.00000 -0.00201 -0.00004 -0.00205 -3.08085 D83 -3.13855 -0.00000 0.00001 -0.00001 -0.00000 -3.13855 D84 0.00750 -0.00000 -0.00014 -0.00001 -0.00015 0.00735 D85 0.00224 0.00000 -0.00006 0.00002 -0.00004 0.00220 D86 -3.13490 0.00000 -0.00021 0.00003 -0.00018 -3.13508 D87 3.13881 0.00000 -0.00001 0.00001 0.00000 3.13881 D88 -0.00153 0.00000 -0.00003 0.00002 -0.00001 -0.00154 D89 -0.00201 -0.00000 0.00006 -0.00002 0.00004 -0.00196 D90 3.14084 -0.00000 0.00004 -0.00001 0.00003 3.14087 D91 -0.00073 -0.00000 0.00002 -0.00001 0.00001 -0.00072 D92 -3.14098 -0.00000 -0.00003 -0.00001 -0.00004 -3.14102 D93 3.13651 -0.00000 0.00017 -0.00002 0.00015 3.13666 D94 -0.00375 -0.00000 0.00012 -0.00002 0.00010 -0.00364 D95 -0.00104 -0.00000 0.00002 -0.00000 0.00001 -0.00102 D96 3.14085 0.00000 -0.00001 0.00001 0.00000 3.14085 D97 3.13922 0.00000 0.00007 -0.00000 0.00007 3.13928 D98 -0.00208 0.00000 0.00004 0.00001 0.00005 -0.00203 D99 0.00127 0.00000 -0.00002 0.00000 -0.00001 0.00125 D100 -3.14104 0.00000 -0.00000 0.00001 0.00000 -3.14104 D101 -3.14062 -0.00000 0.00001 -0.00001 -0.00000 -3.14062 D102 0.00025 -0.00000 0.00002 -0.00000 0.00002 0.00027 D103 0.00027 0.00000 -0.00002 0.00001 -0.00001 0.00025 D104 3.14059 0.00000 -0.00000 0.00000 0.00000 3.14059 D105 -3.14061 -0.00000 -0.00003 0.00000 -0.00003 -3.14064 D106 -0.00028 -0.00000 -0.00002 0.00000 -0.00002 -0.00030 Item Value Threshold Converged? Maximum Force 0.000050 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.006808 0.000006 NO RMS Displacement 0.001126 0.000004 NO Predicted change in Energy=-4.821362D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200160 5.357141 7.722530 2 9 0 -0.351143 7.417579 1.472107 3 9 0 2.953342 10.149314 4.814186 4 8 0 2.731188 5.925370 5.048126 5 1 0 1.786605 5.732105 4.979977 6 7 0 5.157136 6.088746 1.630595 7 7 0 4.906033 8.150461 2.524805 8 7 0 4.746193 7.199398 3.470195 9 7 0 1.883845 7.727784 8.746373 10 7 0 -0.106599 9.147102 15.941880 11 6 0 5.150964 7.434145 1.443529 12 6 0 4.894214 5.980317 2.919727 13 6 0 4.415229 7.548977 4.827760 14 6 0 2.915615 7.316737 5.135347 15 6 0 2.014854 8.094276 4.123920 16 6 0 1.193715 7.390778 3.237477 17 6 0 0.433218 8.105232 2.324508 18 6 0 0.416598 9.500740 2.308247 19 6 0 1.256523 10.198698 3.161287 20 6 0 2.045666 9.486049 4.024743 21 6 0 2.564498 7.841971 6.471236 22 6 0 2.207144 7.121596 7.593509 23 6 0 1.768456 5.504705 9.340269 24 6 0 1.643100 6.851455 9.725400 25 6 0 1.270491 7.321176 11.068160 26 6 0 1.069588 6.427948 12.128459 27 6 0 0.715356 6.893366 13.384572 28 6 0 0.557746 8.269108 13.595674 29 6 0 0.758366 9.171679 12.542281 30 6 0 1.111846 8.695922 11.291044 31 6 0 0.191437 8.753299 14.890007 32 1 0 5.338467 7.901039 0.485866 33 1 0 4.803518 5.067596 3.490513 34 1 0 1.168318 6.308033 3.199776 35 1 0 -0.299659 9.995882 1.651969 36 1 0 2.579354 8.919984 6.596560 37 1 0 1.617107 4.621695 9.946746 38 1 0 1.191149 5.359687 11.986911 39 1 0 0.561557 6.197738 14.202006 40 1 0 0.635952 10.236183 12.709541 41 1 0 1.268417 9.385647 10.469406 42 1 0 4.668969 8.597219 4.969783 43 1 0 5.000472 6.932121 5.513986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.058494 0.000000 3 F 5.656030 5.436128 0.000000 4 O 2.785195 4.951299 4.236246 0.000000 5 H 2.798789 4.440263 4.571706 0.966557 0.000000 6 N 6.811066 5.668514 5.610720 4.194214 4.765085 7 N 6.491589 5.411394 3.612435 4.006012 4.648349 8 N 5.287584 5.479305 3.704407 2.858891 3.632018 9 N 2.601588 7.616189 4.740223 4.200442 4.263558 10 N 9.340378 14.574820 11.584181 11.709247 11.636569 11 C 7.242033 5.502206 4.854175 4.596177 5.169363 12 C 5.541948 5.628062 4.973580 3.035092 3.736773 13 C 4.253277 5.830606 2.983128 2.349607 3.199040 14 C 3.323463 4.909298 2.850976 1.406244 1.951887 15 C 4.525068 3.617730 2.362289 2.464030 2.522852 16 C 5.026362 2.346025 3.632054 2.791003 2.477705 17 C 6.309733 1.347099 4.089963 4.177387 3.809843 18 C 7.047338 2.372365 3.624287 5.064339 4.818472 19 C 6.718338 3.629400 2.369327 4.898584 4.851708 20 C 5.544852 4.066843 1.373687 3.767717 3.882227 21 C 2.805861 5.802788 2.867202 2.392986 2.698241 22 C 1.769180 6.641084 4.177143 2.860865 2.989663 23 C 1.680840 8.370171 6.592555 4.418858 4.366256 24 C 2.560231 8.509662 6.059095 4.890650 4.877764 25 C 3.989356 9.732585 7.067004 6.350017 6.313279 26 C 4.673012 10.796096 8.419958 7.290035 7.217971 27 C 6.051724 11.971593 9.437229 8.631160 8.551802 28 C 6.758024 12.187372 9.294545 9.125652 9.065137 29 C 6.313436 11.263065 8.093031 8.401958 8.371164 30 C 5.006614 10.009297 6.888624 7.019419 7.004932 31 C 8.181784 13.495131 10.540357 10.550361 10.482407 32 H 8.287924 5.794659 5.429358 5.613857 6.125115 33 H 4.977074 6.013892 5.567685 2.730657 3.429554 34 H 4.735420 2.554347 4.532999 2.450590 1.970555 35 H 8.038578 2.585082 4.539293 6.106471 5.797235 36 H 3.755722 6.091391 2.197265 3.374672 3.661197 37 H 2.414119 9.138407 7.660501 5.190108 5.092204 38 H 4.382129 10.824725 8.803058 7.130108 7.042044 39 H 6.736114 12.820739 10.462636 9.411429 9.314686 40 H 7.149971 11.627502 8.228880 9.037167 9.019804 41 H 4.964105 9.351345 5.950099 6.595717 6.614432 42 H 4.916375 6.231116 2.318747 3.301501 4.064112 43 H 3.898714 6.724004 3.876957 2.525910 3.471908 6 7 8 9 10 6 N 0.000000 7 N 2.261268 0.000000 8 N 2.187818 1.350493 0.000000 9 N 8.002197 6.929659 6.025801 0.000000 10 N 15.552277 14.357496 13.523538 7.599452 0.000000 11 C 1.358356 1.319946 2.079981 8.005736 15.517035 12 C 1.320131 2.205817 1.345765 6.787176 14.304305 13 C 3.592292 2.430283 1.440391 4.668554 12.104735 14 C 4.337702 3.387003 2.477401 3.777964 11.369484 15 C 4.484725 3.304428 2.947605 4.638808 12.052933 16 C 4.470578 3.855687 3.565233 5.562174 12.890979 17 C 5.182966 4.477526 4.553558 6.594477 13.667835 18 C 5.879933 4.693099 5.039017 6.837079 13.648251 19 C 5.869370 4.233120 4.611834 6.139391 12.896027 20 C 5.191806 3.495040 3.581779 5.040979 12.114673 21 C 5.764319 4.599160 3.765494 2.377514 9.926290 22 C 6.732427 5.833895 4.842989 1.342044 8.896706 23 C 8.441761 7.955814 6.796814 2.303934 7.769438 24 C 8.857541 8.011412 6.991269 1.335817 6.853909 25 C 10.280687 9.321684 8.356100 2.435617 5.383636 26 C 11.270681 10.484061 9.438120 3.713637 4.829016 27 C 12.590981 11.707972 10.706829 4.855360 3.506388 28 C 13.002748 11.894781 11.009663 5.056411 2.591701 29 C 12.162177 10.890173 10.104227 4.214316 3.507997 30 C 10.792868 9.567671 8.752928 2.829952 4.828918 31 C 14.407290 13.247228 12.392438 6.454469 1.162043 32 H 2.151207 2.099162 3.122388 8.955467 16.434409 33 H 2.151066 3.232206 2.132669 6.574583 13.992432 34 H 4.291979 4.221450 3.697141 5.769958 13.116667 35 H 6.711392 5.591659 6.048710 7.761606 14.316399 36 H 6.270700 4.752346 4.174897 2.554754 9.726302 37 H 9.156550 8.851805 7.640776 3.340635 7.706627 38 H 11.113678 10.541358 9.410490 4.072935 5.627650 39 H 13.385499 12.611290 11.562278 5.818370 3.488888 40 H 12.664335 11.238891 10.558487 4.853453 3.490773 41 H 10.203738 8.824660 8.115637 2.469029 5.647614 42 H 4.204869 2.496740 2.051495 4.772364 11.978954 43 H 3.977003 3.229315 2.076819 4.560127 11.820714 11 12 13 14 15 11 C 0.000000 12 C 2.087749 0.000000 13 C 3.465186 2.516090 0.000000 14 C 4.317417 3.257275 1.548349 0.000000 15 C 4.177972 3.769564 2.560184 1.561705 0.000000 16 C 4.345106 3.972915 3.596134 2.563656 1.398199 17 C 4.845989 4.976950 4.736254 3.832080 2.395742 18 C 5.237631 5.728554 5.113353 4.359754 2.798077 19 C 5.075442 5.575471 4.446974 3.867195 2.435225 20 C 4.529442 4.650316 3.164161 2.587696 1.395643 21 C 5.668683 4.637515 2.492401 1.477753 2.423975 22 C 6.825395 5.510635 3.564781 2.565652 3.608480 23 C 8.804692 7.156810 5.616689 4.720255 5.828970 24 C 9.012992 7.592484 5.670812 4.785851 5.749729 25 C 10.378071 9.018106 6.991699 6.156681 7.026680 26 C 11.482064 9.981427 8.108651 7.287070 8.230603 27 C 12.749728 11.305286 9.345476 8.548105 9.428179 28 C 13.018042 11.748163 9.605991 8.834233 9.584771 29 C 12.062182 10.949136 8.690204 7.934558 8.579532 30 C 10.718214 9.579131 7.348596 6.561123 7.248798 31 C 14.392527 13.156486 10.979053 10.229284 10.939277 32 H 1.081788 3.132126 4.452905 5.275348 4.931448 33 H 3.148240 1.080316 2.845390 3.365752 4.163969 34 H 4.495998 3.750750 3.838321 2.795884 2.182048 35 H 6.026212 6.686426 6.188955 5.445157 3.883764 36 H 5.947657 5.245886 2.894607 2.195135 2.667283 37 H 9.628226 7.871740 6.527058 5.665593 6.791342 38 H 11.451917 9.813852 8.151142 7.331286 8.365589 39 H 13.615068 12.087556 10.225122 9.433878 10.357448 40 H 12.456314 11.492852 9.144751 8.431396 8.955558 41 H 10.017434 9.041036 6.715948 5.953641 6.518435 42 H 3.744266 3.331912 1.087827 2.177452 2.830682 43 H 4.104059 2.765394 1.092669 2.153584 3.492391 16 17 18 19 20 16 C 0.000000 17 C 1.386475 0.000000 18 C 2.432964 1.395702 0.000000 19 C 2.809655 2.400131 1.385748 0.000000 20 C 2.394947 2.719825 2.366525 1.369734 0.000000 21 C 3.541160 4.669798 4.969453 4.268574 2.992910 22 C 4.480459 5.645948 6.066331 5.478761 4.284018 23 C 6.413398 7.600428 8.200314 7.776597 6.647012 24 C 6.525792 7.603222 7.971021 7.378418 6.292904 25 C 7.831369 8.818573 9.067288 8.414212 7.409271 26 C 8.943826 9.966730 10.310432 9.729526 8.716360 27 C 10.170535 11.129836 11.382998 10.757957 9.802966 28 C 10.414805 11.273045 11.355300 10.634285 9.762047 29 C 9.483698 10.278420 10.245026 9.450184 8.620002 30 C 8.159047 9.011561 9.045538 8.268749 7.368545 31 C 11.774654 12.584523 12.605953 11.865346 11.046676 32 H 5.001070 5.242497 5.486795 5.394385 5.087086 33 H 4.300218 5.448515 6.347880 6.246420 5.235826 34 H 1.083700 2.129880 3.399012 3.891855 3.398544 35 H 3.395669 2.136346 1.090363 2.177356 3.374987 36 H 3.942322 4.849757 4.837811 3.896933 2.686912 37 H 7.270583 8.463755 9.142920 8.790645 7.675659 38 H 8.982089 10.073455 10.555794 10.065383 9.008506 39 H 11.047346 12.030377 12.344729 11.763848 10.797790 40 H 9.905928 10.603347 10.429569 9.568472 8.830386 41 H 7.502392 8.287122 8.206300 7.353217 6.492140 42 H 4.066175 5.018079 5.097331 4.180930 2.926574 43 H 4.459177 5.692870 6.155198 5.497533 4.179865 21 22 23 24 25 21 C 0.000000 22 C 1.380630 0.000000 23 C 3.785214 2.420321 0.000000 24 C 3.524157 2.221729 1.406334 0.000000 25 C 4.803893 3.604213 2.556001 1.470537 0.000000 26 C 6.019833 4.726622 3.019073 2.506585 1.400876 27 C 7.218961 5.984474 4.403838 3.775183 2.420116 28 C 7.413980 6.329556 5.216916 4.262247 2.791936 29 C 6.472081 5.549067 4.971908 3.755132 2.420675 30 C 5.105877 4.165327 3.797437 2.477000 1.401703 31 C 8.794182 7.743669 6.621174 5.691880 4.221593 32 H 6.597200 7.805851 9.843163 10.006316 11.352075 33 H 4.647050 5.272063 6.604718 7.214167 8.659193 34 H 3.873595 4.587585 6.221830 6.565402 7.934001 35 H 6.005669 7.060275 9.140992 8.879304 9.913833 36 H 1.085375 2.089653 4.455292 3.865880 4.925903 37 H 4.831863 3.483587 1.081863 2.240870 2.943622 38 H 6.202458 4.841337 2.712752 2.746645 2.167449 39 H 8.153531 6.872678 5.057014 4.651567 3.403776 40 H 6.954710 6.192179 5.917892 4.623400 3.405002 41 H 4.477513 3.778613 4.072677 2.667595 2.149547 42 H 2.693244 3.888700 6.089152 5.900802 7.097051 43 H 2.770942 3.487549 5.208059 5.386507 6.701713 26 27 28 29 30 26 C 0.000000 27 C 1.385610 0.000000 28 C 2.409267 1.400739 0.000000 29 C 2.792161 2.429406 1.401612 0.000000 30 C 2.418006 2.790927 2.408425 1.384517 0.000000 31 C 3.715447 2.449525 1.429658 2.451176 3.715236 32 H 12.487726 13.739184 13.959148 12.959514 11.629619 33 H 9.508254 10.859968 11.418867 10.730389 9.361702 34 H 8.930035 10.211654 10.596854 9.780130 8.436458 35 H 11.151764 12.178253 12.098305 10.972586 9.828226 36 H 6.252324 7.325216 7.314242 6.223420 4.923613 37 H 2.884822 4.218091 5.266929 5.308163 4.319925 38 H 1.084433 2.128852 3.384383 3.876470 3.408956 39 H 2.147251 1.084320 2.158292 3.411413 3.875234 40 H 3.876641 3.411216 2.158873 1.084495 2.147327 41 H 3.397053 3.874988 3.394887 2.145401 1.084123 42 H 8.301080 9.452135 9.561161 8.541988 7.254047 43 H 7.710855 8.961576 9.318745 8.509290 7.183787 31 32 33 34 35 31 C 0.000000 32 H 15.319841 0.000000 33 H 12.837607 4.164429 0.000000 34 H 11.983118 5.224282 3.851998 0.000000 35 H 13.305294 6.126715 7.328756 4.260387 0.000000 36 H 8.631986 6.781706 5.425433 4.511259 5.821963 37 H 6.598372 10.682269 7.213528 6.968986 10.067732 38 H 4.576461 12.487303 9.237061 8.838191 11.424878 39 H 2.672307 14.623700 11.576162 11.019501 13.140435 40 H 2.674129 13.303562 11.361046 10.302884 11.099685 41 H 4.593632 10.883035 8.935740 7.894888 8.976550 42 H 10.885012 4.586764 3.829436 4.541790 6.136075 43 H 10.693608 5.131767 2.758566 4.520007 7.238315 36 37 38 39 40 36 H 0.000000 37 H 5.533982 0.000000 38 H 6.607474 2.210960 0.000000 39 H 8.326160 4.658898 2.450584 0.000000 40 H 6.548109 6.333891 4.960912 4.306045 0.000000 41 H 4.115135 4.805205 4.303155 4.959306 2.478231 42 H 2.667784 7.063202 8.474487 10.385677 8.880049 43 H 3.314419 6.036107 7.673476 9.783914 9.041121 41 42 43 41 H 0.000000 42 H 6.513925 0.000000 43 H 6.671147 1.782864 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167448 0.0585123 0.0553926 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6801030599 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.001581 -0.000845 0.000453 Rot= 1.000000 0.000015 -0.000004 -0.000058 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1760. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 942 576. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308909 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001707 -0.000018929 0.000025807 2 9 0.000003417 -0.000002959 0.000002064 3 9 0.000016655 0.000004864 0.000017228 4 8 -0.000026865 -0.000042561 -0.000017646 5 1 0.000017575 0.000002017 0.000001687 6 7 0.000006230 -0.000007117 0.000005535 7 7 0.000010261 -0.000018030 -0.000016527 8 7 -0.000011165 -0.000011410 0.000016505 9 7 0.000009372 -0.000009715 -0.000029781 10 7 0.000000076 0.000005956 0.000014311 11 6 -0.000009984 0.000032859 -0.000018927 12 6 -0.000000947 -0.000001493 -0.000003969 13 6 -0.000009652 -0.000014412 0.000006638 14 6 0.000010236 0.000080113 -0.000013941 15 6 0.000011933 -0.000049589 0.000017016 16 6 0.000000881 0.000020860 -0.000008595 17 6 -0.000014036 -0.000017272 -0.000014396 18 6 0.000002016 0.000013735 0.000010633 19 6 0.000018938 0.000005901 0.000024899 20 6 -0.000034655 0.000005166 -0.000047620 21 6 -0.000012064 -0.000014450 0.000008154 22 6 -0.000004950 0.000036985 0.000016642 23 6 0.000001490 0.000014024 -0.000022354 24 6 0.000000701 -0.000015685 0.000020319 25 6 -0.000001323 0.000002737 0.000005342 26 6 0.000005210 -0.000009918 -0.000012227 27 6 -0.000001863 0.000000514 0.000018389 28 6 0.000001748 -0.000001058 0.000005939 29 6 0.000000331 0.000014612 -0.000001013 30 6 0.000003482 -0.000002867 -0.000000612 31 6 0.000006274 -0.000009126 -0.000022457 32 1 -0.000001550 -0.000001785 -0.000001941 33 1 -0.000001987 0.000006542 0.000006834 34 1 0.000003778 0.000001243 0.000017909 35 1 -0.000004193 -0.000007984 -0.000001168 36 1 -0.000003543 0.000001297 -0.000007172 37 1 0.000000938 0.000000049 -0.000001082 38 1 0.000000117 0.000005788 0.000003210 39 1 0.000002809 0.000002091 -0.000003848 40 1 0.000002860 -0.000003377 -0.000001764 41 1 0.000000349 0.000000417 0.000001323 42 1 0.000006106 -0.000003776 -0.000000535 43 1 -0.000006712 0.000005743 0.000001191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080113 RMS 0.000015459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041854 RMS 0.000007561 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -6.23D-08 DEPred=-4.82D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 4.62D-03 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00050 0.00262 0.00564 0.00910 0.01192 Eigenvalues --- 0.01280 0.01480 0.01575 0.01717 0.01795 Eigenvalues --- 0.01816 0.01870 0.02032 0.02066 0.02074 Eigenvalues --- 0.02077 0.02138 0.02142 0.02179 0.02181 Eigenvalues --- 0.02186 0.02208 0.02214 0.02225 0.02273 Eigenvalues --- 0.02300 0.02354 0.02361 0.02396 0.02485 Eigenvalues --- 0.02521 0.02527 0.02912 0.03754 0.04647 Eigenvalues --- 0.05526 0.06287 0.06525 0.06969 0.07538 Eigenvalues --- 0.07981 0.08494 0.09409 0.11952 0.12949 Eigenvalues --- 0.15490 0.15866 0.15974 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16009 0.16067 0.16236 Eigenvalues --- 0.16381 0.17726 0.19857 0.22044 0.22292 Eigenvalues --- 0.22781 0.23032 0.23578 0.23738 0.23837 Eigenvalues --- 0.23877 0.24173 0.24268 0.24925 0.24997 Eigenvalues --- 0.25063 0.25113 0.25439 0.25865 0.26340 Eigenvalues --- 0.27617 0.28285 0.31947 0.33229 0.34365 Eigenvalues --- 0.34791 0.34947 0.35118 0.35270 0.35325 Eigenvalues --- 0.35372 0.35444 0.35512 0.35530 0.35762 Eigenvalues --- 0.35817 0.35951 0.36423 0.38045 0.39652 Eigenvalues --- 0.39896 0.41190 0.41769 0.42099 0.42473 Eigenvalues --- 0.43894 0.44778 0.45145 0.45685 0.46137 Eigenvalues --- 0.46665 0.46778 0.47118 0.47259 0.48522 Eigenvalues --- 0.49212 0.50706 0.51752 0.52402 0.52783 Eigenvalues --- 0.54086 0.54374 0.55235 0.55679 0.57657 Eigenvalues --- 0.60725 0.67747 1.27148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-7.62437977D-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: 1.26528 0.48939 -1.50767 0.75300 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00088155 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34327 0.00002 0.00009 0.00002 0.00011 3.34338 R2 3.17633 -0.00002 0.00000 -0.00004 -0.00004 3.17629 R3 2.54565 -0.00000 -0.00003 0.00001 -0.00002 2.54563 R4 2.59589 0.00002 0.00007 0.00003 0.00010 2.59599 R5 1.82653 -0.00002 -0.00001 -0.00002 -0.00003 1.82650 R6 2.65742 0.00004 0.00007 0.00004 0.00011 2.65753 R7 2.56692 0.00001 0.00002 0.00002 0.00004 2.56696 R8 2.49469 0.00001 -0.00003 0.00001 -0.00002 2.49467 R9 2.55206 0.00002 0.00001 0.00001 0.00002 2.55208 R10 2.49434 -0.00001 -0.00001 -0.00001 -0.00002 2.49432 R11 2.54313 -0.00001 0.00002 -0.00001 0.00000 2.54313 R12 2.72194 0.00001 -0.00001 0.00001 -0.00001 2.72194 R13 2.53609 -0.00002 -0.00004 -0.00001 -0.00004 2.53605 R14 2.52433 0.00002 0.00002 0.00000 0.00002 2.52435 R15 2.19594 0.00001 0.00001 0.00000 0.00001 2.19595 R16 2.04428 0.00000 -0.00000 0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92596 -0.00001 -0.00003 -0.00001 -0.00004 2.92591 R19 2.05569 -0.00000 -0.00001 -0.00000 -0.00001 2.05569 R20 2.06485 -0.00001 -0.00001 -0.00000 -0.00002 2.06483 R21 2.95119 -0.00003 -0.00003 -0.00009 -0.00012 2.95107 R22 2.79255 0.00001 0.00004 0.00001 0.00005 2.79260 R23 2.64221 -0.00002 -0.00002 -0.00002 -0.00004 2.64218 R24 2.63738 0.00001 0.00000 0.00001 0.00002 2.63740 R25 2.62006 -0.00000 -0.00001 0.00000 -0.00000 2.62005 R26 2.04790 -0.00000 -0.00001 -0.00000 -0.00001 2.04788 R27 2.63749 0.00002 0.00004 0.00000 0.00004 2.63754 R28 2.61868 0.00001 -0.00000 0.00003 0.00002 2.61871 R29 2.06049 -0.00000 -0.00000 0.00000 -0.00000 2.06048 R30 2.58842 -0.00002 -0.00005 -0.00001 -0.00006 2.58836 R31 2.60901 0.00000 0.00000 -0.00001 -0.00001 2.60901 R32 2.05106 0.00000 -0.00001 0.00000 -0.00000 2.05106 R33 2.65759 -0.00001 -0.00004 0.00001 -0.00003 2.65756 R34 2.04443 -0.00000 -0.00000 -0.00000 -0.00000 2.04442 R35 2.77891 0.00000 0.00001 -0.00000 0.00001 2.77892 R36 2.64727 0.00000 -0.00001 0.00001 -0.00000 2.64727 R37 2.64884 -0.00000 0.00001 -0.00000 0.00000 2.64884 R38 2.61842 0.00001 0.00000 0.00001 0.00001 2.61844 R39 2.04928 -0.00001 -0.00000 -0.00001 -0.00001 2.04927 R40 2.64701 0.00000 0.00001 -0.00000 0.00001 2.64702 R41 2.04907 -0.00000 -0.00000 -0.00001 -0.00001 2.04906 R42 2.64866 0.00001 0.00001 0.00000 0.00002 2.64868 R43 2.70166 -0.00001 -0.00002 -0.00001 -0.00003 2.70163 R44 2.61636 -0.00000 -0.00001 0.00000 -0.00001 2.61635 R45 2.04940 -0.00000 -0.00000 -0.00001 -0.00001 2.04939 R46 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 A1 1.55444 0.00000 -0.00001 -0.00000 -0.00002 1.55442 A2 1.90750 0.00000 0.00002 -0.00002 0.00000 1.90750 A3 1.78741 0.00001 0.00000 0.00001 0.00001 1.78743 A4 1.78569 0.00002 0.00002 0.00001 0.00003 1.78572 A5 1.91621 -0.00001 -0.00003 0.00000 -0.00002 1.91618 A6 2.11304 0.00001 -0.00001 0.00001 0.00000 2.11304 A7 2.25317 0.00000 0.00004 -0.00001 0.00003 2.25320 A8 1.95701 0.00001 0.00001 0.00001 0.00002 1.95704 A9 2.01035 -0.00002 -0.00001 -0.00002 -0.00003 2.01032 A10 2.15149 0.00001 0.00001 0.00000 0.00001 2.15150 A11 2.12132 0.00001 0.00001 0.00002 0.00002 2.12134 A12 1.92510 0.00000 0.00002 -0.00001 0.00001 1.92511 A13 2.21687 0.00001 0.00002 0.00003 0.00005 2.21692 A14 2.14121 -0.00001 -0.00004 -0.00002 -0.00006 2.14115 A15 1.95344 0.00000 0.00002 -0.00001 0.00001 1.95345 A16 1.87897 -0.00000 0.00001 -0.00001 -0.00000 1.87897 A17 1.90904 0.00000 0.00002 0.00002 0.00004 1.90908 A18 1.92251 0.00000 0.00002 0.00001 0.00003 1.92254 A19 1.88527 -0.00000 -0.00005 0.00001 -0.00005 1.88522 A20 1.91460 -0.00000 -0.00001 -0.00002 -0.00003 1.91457 A21 1.83704 -0.00001 -0.00007 -0.00003 -0.00010 1.83694 A22 1.95713 -0.00001 -0.00004 -0.00000 -0.00004 1.95710 A23 1.95689 0.00001 0.00000 -0.00002 -0.00002 1.95688 A24 1.93402 0.00001 0.00007 0.00003 0.00009 1.93411 A25 1.93520 -0.00000 0.00007 -0.00003 0.00004 1.93524 A26 1.84571 -0.00000 -0.00002 0.00005 0.00002 1.84574 A27 2.09304 0.00001 0.00001 0.00004 0.00005 2.09309 A28 2.12915 -0.00001 -0.00001 -0.00001 -0.00002 2.12912 A29 2.05971 -0.00000 -0.00000 -0.00003 -0.00003 2.05968 A30 2.07183 0.00001 0.00001 0.00001 0.00002 2.07185 A31 2.13948 -0.00002 -0.00011 -0.00003 -0.00014 2.13934 A32 2.07041 0.00001 0.00011 0.00002 0.00013 2.07054 A33 2.06348 0.00000 0.00002 -0.00001 0.00001 2.06350 A34 2.08989 0.00001 0.00000 0.00002 0.00002 2.08991 A35 2.12873 -0.00001 -0.00002 -0.00001 -0.00004 2.12869 A36 2.08198 0.00001 0.00001 0.00003 0.00004 2.08202 A37 2.05882 -0.00001 -0.00004 -0.00004 -0.00008 2.05874 A38 2.14117 0.00001 0.00003 0.00001 0.00004 2.14121 A39 2.06599 -0.00001 -0.00002 -0.00006 -0.00008 2.06592 A40 2.04344 -0.00002 -0.00002 -0.00005 -0.00007 2.04337 A41 2.08489 0.00000 -0.00000 -0.00000 -0.00000 2.08489 A42 2.15426 0.00001 0.00003 0.00005 0.00008 2.15434 A43 2.22797 0.00002 0.00002 0.00002 0.00004 2.22801 A44 2.04221 -0.00002 -0.00006 -0.00002 -0.00008 2.04213 A45 2.01298 -0.00000 0.00004 0.00000 0.00005 2.01303 A46 1.96805 -0.00001 -0.00002 -0.00000 -0.00003 1.96802 A47 2.19036 0.00000 -0.00004 -0.00001 -0.00004 2.19032 A48 2.12346 0.00000 0.00005 0.00001 0.00006 2.12352 A49 1.95039 0.00001 0.00001 0.00002 0.00004 1.95042 A50 2.09881 -0.00001 0.00002 -0.00002 0.00000 2.09881 A51 2.23397 -0.00000 -0.00003 -0.00001 -0.00004 2.23394 A52 1.99485 -0.00001 0.00001 -0.00002 -0.00002 1.99483 A53 2.10057 0.00000 0.00003 0.00000 0.00003 2.10060 A54 2.18772 0.00000 -0.00004 0.00002 -0.00002 2.18771 A55 2.12208 -0.00000 -0.00001 0.00001 -0.00000 2.12208 A56 2.07962 -0.00000 -0.00000 -0.00001 -0.00001 2.07961 A57 2.08148 0.00000 0.00001 0.00000 0.00002 2.08150 A58 2.10440 -0.00000 -0.00001 -0.00000 -0.00001 2.10439 A59 2.10975 0.00000 -0.00001 0.00001 0.00001 2.10976 A60 2.06903 -0.00000 0.00001 -0.00001 0.00000 2.06903 A61 2.08896 -0.00000 -0.00000 -0.00001 -0.00001 2.08895 A62 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09923 A63 2.09499 0.00000 0.00000 0.00001 0.00001 2.09500 A64 2.09797 0.00000 0.00001 0.00001 0.00002 2.09798 A65 2.09198 -0.00000 -0.00001 -0.00001 -0.00002 2.09196 A66 2.09324 -0.00000 0.00001 -0.00000 0.00000 2.09324 A67 2.08803 -0.00000 -0.00001 -0.00001 -0.00002 2.08801 A68 2.09441 0.00000 0.00000 0.00001 0.00001 2.09442 A69 2.10075 0.00000 0.00000 -0.00000 0.00000 2.10075 A70 2.10554 0.00000 -0.00000 0.00000 0.00000 2.10554 A71 2.07958 0.00000 -0.00001 0.00001 -0.00001 2.07957 A72 2.09807 -0.00000 0.00001 -0.00001 0.00000 2.09808 A73 3.14184 -0.00000 -0.00000 0.00000 0.00000 3.14184 A74 3.14126 0.00000 -0.00002 0.00001 -0.00001 3.14125 D1 -0.00618 0.00000 -0.00002 0.00011 0.00008 -0.00609 D2 3.08087 -0.00000 -0.00021 0.00006 -0.00015 3.08072 D3 0.00171 -0.00000 -0.00002 -0.00011 -0.00013 0.00158 D4 3.13745 -0.00000 0.00002 -0.00008 -0.00006 3.13739 D5 -2.86332 -0.00000 -0.00069 0.00006 -0.00063 -2.86396 D6 -0.75908 0.00000 -0.00068 0.00007 -0.00060 -0.75969 D7 1.31432 -0.00000 -0.00073 0.00012 -0.00061 1.31371 D8 0.00206 0.00001 0.00003 0.00011 0.00014 0.00220 D9 3.13611 -0.00000 0.00000 0.00001 0.00001 3.13613 D10 -0.00499 -0.00000 0.00001 -0.00010 -0.00009 -0.00508 D11 3.13807 -0.00000 -0.00001 -0.00001 -0.00002 3.13804 D12 -0.00471 0.00000 0.00006 0.00000 0.00006 -0.00465 D13 -3.10795 0.00000 -0.00007 0.00001 -0.00006 -3.10801 D14 0.00163 -0.00001 -0.00006 -0.00007 -0.00013 0.00150 D15 -3.13257 0.00000 -0.00003 0.00003 -0.00000 -3.13257 D16 0.00643 0.00000 -0.00004 0.00006 0.00002 0.00645 D17 -3.13654 -0.00000 -0.00003 -0.00002 -0.00004 -3.13659 D18 3.10569 0.00000 0.00010 0.00006 0.00015 3.10585 D19 -0.03728 -0.00000 0.00011 -0.00002 0.00009 -0.03720 D20 1.78208 0.00000 -0.00006 -0.00010 -0.00016 1.78192 D21 -0.33304 -0.00000 -0.00010 -0.00010 -0.00020 -0.33324 D22 -2.41244 -0.00000 -0.00011 -0.00008 -0.00019 -2.41263 D23 -1.31300 -0.00000 -0.00021 -0.00009 -0.00031 -1.31331 D24 2.85506 -0.00000 -0.00025 -0.00009 -0.00035 2.85471 D25 0.77566 -0.00000 -0.00026 -0.00008 -0.00034 0.77533 D26 0.00907 -0.00000 0.00006 -0.00007 -0.00001 0.00906 D27 -3.08035 0.00000 0.00024 -0.00003 0.00021 -3.08013 D28 -0.00787 -0.00000 -0.00008 -0.00001 -0.00009 -0.00797 D29 -3.14022 -0.00000 -0.00007 0.00002 -0.00004 -3.14026 D30 1.14866 -0.00000 -0.00013 0.00011 -0.00002 1.14864 D31 -0.97071 0.00000 -0.00008 0.00011 0.00003 -0.97068 D32 -3.01478 0.00000 -0.00013 0.00005 -0.00008 -3.01487 D33 -3.04476 -0.00000 -0.00009 0.00010 0.00000 -3.04476 D34 1.11905 0.00000 -0.00005 0.00010 0.00006 1.11911 D35 -0.92502 0.00000 -0.00010 0.00004 -0.00006 -0.92508 D36 -0.95390 -0.00001 -0.00013 0.00009 -0.00004 -0.95395 D37 -3.07328 0.00000 -0.00008 0.00009 0.00001 -3.07327 D38 1.16584 -0.00000 -0.00013 0.00003 -0.00010 1.16573 D39 -0.04171 0.00001 0.00014 -0.00006 0.00008 -0.04163 D40 -3.12760 0.00001 0.00019 -0.00007 0.00012 -3.12748 D41 2.00537 -0.00000 0.00007 -0.00008 -0.00001 2.00536 D42 -1.08052 -0.00000 0.00013 -0.00009 0.00003 -1.08049 D43 -2.17954 0.00000 0.00018 -0.00007 0.00011 -2.17944 D44 1.01776 0.00000 0.00023 -0.00008 0.00015 1.01790 D45 0.09933 0.00001 0.00050 0.00022 0.00072 0.10005 D46 -3.03486 0.00000 0.00036 0.00014 0.00050 -3.03436 D47 -1.94837 0.00001 0.00054 0.00029 0.00082 -1.94754 D48 1.20063 0.00001 0.00040 0.00021 0.00061 1.20124 D49 2.23732 0.00000 0.00044 0.00024 0.00068 2.23799 D50 -0.89687 0.00000 0.00030 0.00016 0.00046 -0.89641 D51 -3.10976 -0.00000 0.00009 -0.00004 0.00005 -3.10971 D52 -0.02725 0.00000 0.00013 0.00004 0.00017 -0.02708 D53 -0.02168 -0.00000 0.00004 -0.00003 0.00001 -0.02167 D54 3.06083 0.00000 0.00008 0.00005 0.00013 3.06096 D55 0.05274 -0.00000 -0.00018 0.00009 -0.00008 0.05266 D56 -3.12611 0.00000 -0.00011 0.00005 -0.00006 -3.12617 D57 -3.03416 -0.00000 -0.00013 0.00008 -0.00005 -3.03421 D58 0.07017 0.00000 -0.00006 0.00003 -0.00003 0.07014 D59 3.13786 -0.00000 0.00008 -0.00006 0.00002 3.13788 D60 -0.05386 -0.00000 -0.00001 0.00001 -0.00000 -0.05386 D61 0.05298 -0.00000 0.00005 -0.00013 -0.00008 0.05290 D62 -3.13874 -0.00000 -0.00004 -0.00006 -0.00010 -3.13884 D63 -3.10812 0.00000 -0.00008 0.00007 -0.00001 -3.10813 D64 0.08500 0.00000 -0.00009 0.00005 -0.00005 0.08495 D65 0.08433 0.00000 0.00001 0.00001 0.00002 0.08435 D66 -3.00573 0.00000 -0.00000 -0.00002 -0.00002 -3.00576 D67 -0.03645 -0.00000 -0.00003 -0.00001 -0.00004 -0.03649 D68 3.05107 0.00000 -0.00002 0.00002 0.00000 3.05107 D69 3.06296 0.00000 0.00012 -0.00006 0.00006 3.06302 D70 -0.04053 -0.00000 0.00006 -0.00002 0.00004 -0.04049 D71 0.08307 0.00000 0.00003 -0.00008 -0.00004 0.08303 D72 -3.11762 -0.00000 -0.00017 -0.00013 -0.00030 -3.11792 D73 -3.06582 0.00000 0.00017 -0.00000 0.00016 -3.06565 D74 0.01667 -0.00000 -0.00004 -0.00005 -0.00009 0.01658 D75 0.00309 0.00000 0.00006 0.00010 0.00016 0.00324 D76 3.13490 0.00000 0.00005 0.00006 0.00010 3.13500 D77 -3.13209 0.00000 0.00002 0.00007 0.00008 -3.13200 D78 -0.00027 -0.00000 0.00000 0.00003 0.00003 -0.00024 D79 -3.09202 -0.00000 0.00066 -0.00007 0.00058 -3.09144 D80 0.05041 -0.00000 0.00062 -0.00009 0.00053 0.05093 D81 0.05990 -0.00000 0.00067 -0.00003 0.00064 0.06054 D82 -3.08085 -0.00000 0.00063 -0.00005 0.00058 -3.08027 D83 -3.13855 -0.00000 -0.00001 -0.00001 -0.00002 -3.13858 D84 0.00735 -0.00000 0.00004 -0.00001 0.00003 0.00738 D85 0.00220 0.00000 0.00003 0.00000 0.00003 0.00223 D86 -3.13508 0.00000 0.00008 0.00001 0.00009 -3.13499 D87 3.13881 0.00000 0.00001 0.00001 0.00002 3.13883 D88 -0.00154 0.00000 0.00002 0.00001 0.00003 -0.00151 D89 -0.00196 -0.00000 -0.00002 -0.00001 -0.00003 -0.00200 D90 3.14087 -0.00000 -0.00002 -0.00000 -0.00002 3.14085 D91 -0.00072 0.00000 -0.00002 0.00000 -0.00001 -0.00073 D92 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D93 3.13666 0.00000 -0.00006 -0.00000 -0.00007 3.13660 D94 -0.00364 -0.00000 -0.00005 -0.00000 -0.00005 -0.00370 D95 -0.00102 -0.00000 -0.00000 -0.00000 -0.00001 -0.00103 D96 3.14085 -0.00000 0.00002 -0.00001 0.00001 3.14086 D97 3.13928 0.00000 -0.00001 -0.00000 -0.00002 3.13927 D98 -0.00203 0.00000 0.00000 -0.00000 -0.00000 -0.00203 D99 0.00125 0.00000 0.00001 0.00000 0.00001 0.00126 D100 -3.14104 0.00000 0.00000 0.00001 0.00001 -3.14103 D101 -3.14062 0.00000 -0.00001 0.00000 -0.00001 -3.14063 D102 0.00027 0.00000 -0.00002 0.00001 -0.00001 0.00027 D103 0.00025 0.00000 0.00001 0.00001 0.00001 0.00027 D104 3.14059 -0.00000 0.00000 0.00000 0.00001 3.14059 D105 -3.14064 -0.00000 0.00001 -0.00000 0.00001 -3.14063 D106 -0.00030 -0.00000 0.00001 -0.00001 0.00000 -0.00030 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.004660 0.000006 NO RMS Displacement 0.000882 0.000004 NO Predicted change in Energy=-3.121793D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200292 5.357211 7.722594 2 9 0 -0.350846 7.418332 1.471160 3 9 0 2.953441 10.149301 4.814088 4 8 0 2.730312 5.925465 5.047858 5 1 0 1.785698 5.732333 4.979985 6 7 0 5.157615 6.088289 1.631207 7 7 0 4.906203 8.150040 2.525212 8 7 0 4.746002 7.199029 3.470607 9 7 0 1.883172 7.727837 8.746258 10 7 0 -0.106025 9.146791 15.942200 11 6 0 5.151433 7.433694 1.444036 12 6 0 4.894203 5.979924 2.920234 13 6 0 4.414701 7.548701 4.828061 14 6 0 2.914956 7.316857 5.135186 15 6 0 2.014626 8.094504 4.123555 16 6 0 1.193552 7.391206 3.236924 17 6 0 0.433475 8.105807 2.323724 18 6 0 0.417234 9.501342 2.307440 19 6 0 1.257119 10.199144 3.160668 20 6 0 2.045788 9.486275 4.024326 21 6 0 2.563528 7.842086 6.471023 22 6 0 2.206478 7.121714 7.593389 23 6 0 1.768749 5.504777 9.340353 24 6 0 1.643010 6.851492 9.725428 25 6 0 1.270537 7.321141 11.068255 26 6 0 1.070925 6.427939 12.128819 27 6 0 0.716823 6.893297 13.384999 28 6 0 0.558066 8.268943 13.595877 29 6 0 0.757413 9.171495 12.542215 30 6 0 1.110772 8.695794 11.290927 31 6 0 0.191903 8.753050 14.890266 32 1 0 5.339265 7.900536 0.486415 33 1 0 4.803315 5.067263 3.491081 34 1 0 1.167912 6.308465 3.199430 35 1 0 -0.298729 9.996590 1.650923 36 1 0 2.578078 8.920120 6.596191 37 1 0 1.617811 4.621776 9.946941 38 1 0 1.193449 5.359770 11.987449 39 1 0 0.564023 6.197700 14.202639 40 1 0 0.634122 10.235919 12.709308 41 1 0 1.266371 9.385483 10.469076 42 1 0 4.668705 8.596863 4.970167 43 1 0 4.999525 6.931702 5.514503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059529 0.000000 3 F 5.656039 5.436145 0.000000 4 O 2.785327 4.951258 4.236181 0.000000 5 H 2.799020 4.440638 4.571734 0.966542 0.000000 6 N 6.810671 5.669019 5.610787 4.194259 4.765589 7 N 6.491120 5.411376 3.612379 4.005868 4.648524 8 N 5.286996 5.479393 3.704366 2.858792 3.632192 9 N 2.601600 7.616671 4.740351 4.200518 4.263373 10 N 9.340339 14.575957 11.584483 11.709332 11.636465 11 C 7.241637 5.502367 4.854167 4.596097 5.169693 12 C 5.541444 5.628443 4.973625 3.035156 3.737202 13 C 4.252594 5.830628 2.983052 2.349547 3.199052 14 C 3.323498 4.909261 2.850846 1.406304 1.951930 15 C 4.525519 3.617716 2.362287 2.463995 2.523040 16 C 5.027116 2.346023 3.632044 2.790969 2.478055 17 C 6.310643 1.347088 4.089989 4.177351 3.810198 18 C 7.048192 2.372391 3.624290 5.064298 4.818777 19 C 6.719007 3.629450 2.369343 4.898583 4.851980 20 C 5.545288 4.066805 1.373740 3.767699 3.882397 21 C 2.805883 5.802738 2.867177 2.393042 2.698013 22 C 1.769238 6.641505 4.177171 2.860969 2.989535 23 C 1.680818 8.371295 6.592585 4.418948 4.366335 24 C 2.560231 8.510565 6.059211 4.890748 4.877716 25 C 3.989350 9.733579 7.067196 6.350121 6.313219 26 C 4.672980 10.797593 8.420077 7.290134 7.218074 27 C 6.051700 11.973101 9.437401 8.631267 8.551877 28 C 6.757999 12.188455 9.294804 9.125743 9.065047 29 C 6.313431 11.263662 8.093368 8.402050 8.370934 30 C 5.006615 10.009799 6.888945 7.019512 7.004686 31 C 8.181741 13.496239 10.540635 10.550439 10.482299 32 H 8.287578 5.794791 5.429351 5.613760 6.125448 33 H 4.976495 6.014398 5.567719 2.730825 3.430038 34 H 4.736001 2.554476 4.532909 2.450402 1.970778 35 H 8.039536 2.585042 4.539333 6.106416 5.797532 36 H 3.755773 6.090969 2.197197 3.374681 3.660871 37 H 2.414098 9.139760 7.660524 5.190211 5.092365 38 H 4.382091 10.826581 8.803084 7.130209 7.042309 39 H 6.736080 12.822538 10.462761 9.411532 9.314849 40 H 7.149965 11.627766 8.229292 9.037248 9.019471 41 H 4.964106 9.351341 5.950505 6.595791 6.614025 42 H 4.915716 6.231202 2.318740 3.301480 4.064156 43 H 3.897486 6.723980 3.876853 2.525787 3.471726 6 7 8 9 10 6 N 0.000000 7 N 2.261254 0.000000 8 N 2.187821 1.350503 0.000000 9 N 8.002127 6.929530 6.025606 0.000000 10 N 15.552005 14.357281 13.523187 7.599469 0.000000 11 C 1.358376 1.319936 2.080007 8.005653 15.516840 12 C 1.320121 2.205808 1.345767 6.787051 14.303948 13 C 3.592297 2.430288 1.440387 4.668297 12.104336 14 C 4.337830 3.386919 2.477385 3.778005 11.369545 15 C 4.484983 3.304392 2.947649 4.639084 12.053416 16 C 4.470986 3.855663 3.565311 5.562522 12.891665 17 C 5.183383 4.477483 4.553623 6.594954 13.668855 18 C 5.880258 4.693004 5.039032 6.837592 13.649402 19 C 5.869604 4.233018 4.611839 6.139879 12.897022 20 C 5.191993 3.494974 3.581795 5.041347 12.115332 21 C 5.764452 4.599172 3.765530 2.377526 9.926327 22 C 6.732369 5.833729 4.842778 1.342020 8.896699 23 C 8.441317 7.955325 6.796208 2.303917 7.769390 24 C 8.857276 8.011103 6.990861 1.335827 6.853888 25 C 10.280427 9.321413 8.355719 2.435651 5.383610 26 C 11.270149 10.483523 9.437447 3.713650 4.829000 27 C 12.590485 11.707489 10.706210 4.855383 3.506364 28 C 13.002478 11.894540 11.009298 5.056433 2.591691 29 C 12.162156 10.890188 10.104135 4.214354 3.507996 30 C 10.792878 9.567702 8.752864 2.829998 4.828906 31 C 14.407009 13.246993 12.392071 6.454479 1.162049 32 H 2.151229 2.099163 3.122415 8.955412 16.434282 33 H 2.151082 3.232183 2.132634 6.574402 13.991945 34 H 4.292497 4.221468 3.697212 5.770053 13.117058 35 H 6.711698 5.591551 6.048712 7.762198 14.317818 36 H 6.270913 4.752480 4.175084 2.554843 9.726442 37 H 9.155999 8.851228 7.640073 3.340609 7.706523 38 H 11.112925 10.540592 9.409575 4.072932 5.627630 39 H 13.384841 12.610649 11.561493 5.818382 3.488865 40 H 12.664484 11.239101 10.558592 4.853491 3.490789 41 H 10.203979 8.824946 8.115848 2.469076 5.647613 42 H 4.204834 2.496771 2.051487 4.772134 11.978563 43 H 3.976975 3.229384 2.076836 4.559575 11.819904 11 12 13 14 15 11 C 0.000000 12 C 2.087767 0.000000 13 C 3.465202 2.516106 0.000000 14 C 4.317414 3.257426 1.548326 0.000000 15 C 4.178043 3.769800 2.560193 1.561641 0.000000 16 C 4.345235 3.973264 3.596154 2.563622 1.398179 17 C 4.846103 4.977278 4.736268 3.832037 2.395738 18 C 5.237679 5.728801 5.113324 4.359671 2.798058 19 C 5.075452 5.575662 4.446951 3.867133 2.435257 20 C 4.529461 4.650482 3.164163 2.587631 1.395652 21 C 5.668741 4.637650 2.492436 1.477778 2.423966 22 C 6.825294 5.510529 3.564492 2.565694 3.608722 23 C 8.804265 7.156267 5.616001 4.720260 5.829418 24 C 9.012738 7.592138 5.670324 4.785890 5.750144 25 C 10.377842 9.017764 6.991250 6.156740 7.027134 26 C 11.481579 9.980792 8.107898 7.287080 8.231176 27 C 12.749290 11.304692 9.344787 8.548135 9.428761 28 C 13.017830 11.747811 9.605571 8.834291 9.585243 29 C 12.062211 10.949050 8.690074 7.934656 8.579880 30 C 10.718260 9.579082 7.348497 6.561227 7.249119 31 C 14.392315 13.156122 10.978636 10.229334 10.939747 32 H 1.081786 3.132140 4.452920 5.275322 4.931494 33 H 3.148265 1.080314 2.845359 3.365955 4.164252 34 H 4.496219 3.751152 3.838264 2.795742 2.181941 35 H 6.026234 6.686651 6.188925 5.445074 3.883742 36 H 5.947799 5.246127 2.894868 2.195103 2.667030 37 H 9.627708 7.871082 6.526287 5.665602 6.791843 38 H 11.451216 9.812979 8.150136 7.331254 8.366237 39 H 13.614476 12.086793 10.224267 9.433881 10.358091 40 H 12.456521 11.492944 9.144834 8.431516 8.955814 41 H 10.017711 9.041240 6.716159 5.953775 6.518600 42 H 3.744274 3.331883 1.087822 2.177448 2.830769 43 H 4.104116 2.765359 1.092661 2.153521 3.492344 16 17 18 19 20 16 C 0.000000 17 C 1.386473 0.000000 18 C 2.432958 1.395724 0.000000 19 C 2.809693 2.400192 1.385761 0.000000 20 C 2.394916 2.719796 2.366456 1.369703 0.000000 21 C 3.541119 4.669771 4.969419 4.268591 2.992947 22 C 4.480785 5.646358 6.066736 5.479131 4.284295 23 C 6.414149 7.601408 8.201279 7.777361 6.647497 24 C 6.526407 7.604046 7.971874 7.379144 6.293399 25 C 7.832023 8.819478 9.068256 8.415046 7.409841 26 C 8.944759 9.968022 10.311769 9.730590 8.717028 27 C 10.171461 11.131140 11.384373 10.759065 9.803666 28 C 10.415478 11.274022 11.356383 10.635221 9.762674 29 C 9.484097 10.279017 10.245738 9.450883 8.620524 30 C 8.159398 9.012078 9.046156 8.269377 7.369030 31 C 11.775326 12.585518 12.607070 11.866311 11.047314 32 H 5.001165 5.242577 5.486812 5.394362 5.087079 33 H 4.300662 5.448943 6.348210 6.246669 5.236026 34 H 1.083693 2.129952 3.399062 3.891895 3.398470 35 H 3.395634 2.136315 1.090362 2.177389 3.374941 36 H 3.941975 4.849371 4.837401 3.896620 2.686699 37 H 7.271456 8.464902 9.144043 8.791509 7.676189 38 H 8.983230 10.075012 10.557352 10.066561 9.009208 39 H 11.048424 12.031897 12.346309 11.765078 10.798537 40 H 9.906131 10.603679 10.430029 9.569013 8.830837 41 H 7.502431 8.287222 8.206507 7.353567 6.492492 42 H 4.066255 5.018164 5.097372 4.180970 2.926664 43 H 4.459141 5.692838 6.155136 5.497483 4.179836 21 22 23 24 25 21 C 0.000000 22 C 1.380626 0.000000 23 C 3.785201 2.420325 0.000000 24 C 3.524172 2.221735 1.406319 0.000000 25 C 4.803931 3.604226 2.555981 1.470541 0.000000 26 C 6.019828 4.726619 3.019061 2.506584 1.400875 27 C 7.218974 5.984479 4.403827 3.775186 2.420114 28 C 7.414016 6.329554 5.216882 4.262235 2.791920 29 C 6.472153 5.549078 4.971875 3.755128 2.420674 30 C 5.105957 4.165344 3.797402 2.476997 1.401705 31 C 8.794210 7.743654 6.621122 5.691853 4.221562 32 H 6.597246 7.805767 9.842787 10.006106 11.351898 33 H 4.647186 5.271931 6.604089 7.213742 8.658756 34 H 3.873378 4.587688 6.222368 6.565764 7.934385 35 H 6.005644 7.060729 9.142110 8.880295 9.914977 36 H 1.085374 2.089679 4.455335 3.865967 4.926028 37 H 4.831851 3.483593 1.081861 2.240833 2.943555 38 H 6.202416 4.841325 2.712768 2.746648 2.167449 39 H 8.153522 6.872673 5.057008 4.651567 3.403769 40 H 6.954801 6.192189 5.917849 4.623391 3.404998 41 H 4.477624 3.778627 4.072625 2.667579 2.149544 42 H 2.693330 3.888434 6.088453 5.900310 7.096597 43 H 2.770886 3.486973 5.206838 5.385584 6.700834 26 27 28 29 30 26 C 0.000000 27 C 1.385617 0.000000 28 C 2.409270 1.400742 0.000000 29 C 2.792183 2.429428 1.401621 0.000000 30 C 2.418019 2.790937 2.408418 1.384513 0.000000 31 C 3.715429 2.449501 1.429642 2.451171 3.715217 32 H 12.487307 13.738813 13.958997 12.959592 11.629707 33 H 9.507507 10.859255 11.418397 10.730194 9.361555 34 H 8.930715 10.212313 10.597241 9.780240 8.436524 35 H 11.153364 12.179915 12.099620 10.973444 9.828960 36 H 6.252395 7.325312 7.314375 6.223602 4.923806 37 H 2.884770 4.218036 5.266842 5.308076 4.319839 38 H 1.084427 2.128855 3.384382 3.876485 3.408963 39 H 2.147252 1.084314 2.158297 3.411431 3.875238 40 H 3.876658 3.411235 2.158884 1.084490 2.147321 41 H 3.397059 3.874997 3.394885 2.145399 1.084122 42 H 8.300274 9.451397 9.560741 8.541916 7.254012 43 H 7.709530 8.960342 9.317907 8.508874 7.183418 31 32 33 34 35 31 C 0.000000 32 H 15.319695 0.000000 33 H 12.837117 4.164457 0.000000 34 H 11.983499 5.224493 3.852506 0.000000 35 H 13.306665 6.126703 7.329072 4.260419 0.000000 36 H 8.632116 6.781819 5.425670 4.510798 5.821553 37 H 6.598265 10.681809 7.212768 6.969666 10.069045 38 H 4.576439 12.486675 9.236068 8.839115 11.426743 39 H 2.672288 14.623180 11.575273 11.020325 13.142355 40 H 2.674142 13.303816 11.361025 10.302797 11.100243 41 H 4.593623 10.883338 8.935849 7.894650 8.976794 42 H 10.884600 4.586781 3.829346 4.541787 6.136124 43 H 10.692777 5.131835 2.758417 4.519873 7.238252 36 37 38 39 40 36 H 0.000000 37 H 5.534022 0.000000 38 H 6.607492 2.210970 0.000000 39 H 8.326226 4.658859 2.450586 0.000000 40 H 6.548320 6.333791 4.960923 4.306061 0.000000 41 H 4.115383 4.805105 4.303154 4.959309 2.478230 42 H 2.668177 7.062404 8.473395 10.384745 8.880241 43 H 3.314704 6.034754 7.671780 9.782440 9.041008 41 42 43 41 H 0.000000 42 H 6.514276 0.000000 43 H 6.671227 1.782836 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167392 0.0585111 0.0553889 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6593562296 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000900 0.000586 -0.000383 Rot= 1.000000 -0.000010 0.000003 0.000035 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 477. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2842 1373. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2134. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1936 13. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308914 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009639 -0.000002873 0.000007561 2 9 -0.000000663 -0.000002771 -0.000002173 3 9 -0.000000131 -0.000003248 0.000001976 4 8 -0.000003597 -0.000015276 -0.000005448 5 1 0.000001346 0.000000893 0.000001854 6 7 -0.000010249 -0.000003086 -0.000008723 7 7 -0.000004819 -0.000007109 -0.000007773 8 7 -0.000001743 -0.000005726 0.000000624 9 7 0.000002173 -0.000000456 -0.000009477 10 7 0.000003709 0.000001460 0.000002651 11 6 0.000007479 0.000011349 -0.000001920 12 6 0.000005156 0.000003529 0.000008421 13 6 -0.000006119 -0.000004085 0.000005948 14 6 -0.000014084 0.000030757 -0.000005180 15 6 0.000011561 -0.000024757 0.000009443 16 6 0.000001569 0.000007814 -0.000003578 17 6 -0.000005475 0.000003664 -0.000001972 18 6 -0.000001434 -0.000004544 0.000001824 19 6 0.000001573 0.000003106 0.000007862 20 6 -0.000001098 0.000008109 -0.000011481 21 6 0.000002168 -0.000007513 -0.000001315 22 6 0.000007819 0.000006554 0.000008657 23 6 0.000013311 0.000000903 -0.000012962 24 6 -0.000007755 -0.000000643 0.000013258 25 6 0.000001867 0.000004406 -0.000001128 26 6 0.000002776 -0.000001976 -0.000005962 27 6 0.000000120 0.000004552 0.000006399 28 6 0.000004504 -0.000003134 -0.000002543 29 6 0.000000458 0.000004614 0.000003679 30 6 0.000002947 -0.000004988 -0.000002774 31 6 -0.000000585 0.000000585 -0.000000895 32 1 -0.000001756 -0.000001646 -0.000002574 33 1 -0.000001384 0.000000889 0.000002542 34 1 -0.000001296 -0.000000925 0.000005558 35 1 -0.000003864 -0.000001742 -0.000000355 36 1 -0.000003923 0.000001630 -0.000000570 37 1 0.000000371 -0.000001772 0.000000117 38 1 0.000000165 0.000000941 0.000001645 39 1 0.000002427 0.000000588 -0.000000466 40 1 0.000002140 -0.000000486 -0.000000271 41 1 0.000000575 0.000001218 0.000000522 42 1 0.000003849 0.000000534 -0.000000482 43 1 -0.000000449 0.000000663 -0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030757 RMS 0.000006203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015961 RMS 0.000002809 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -4.33D-08 DEPred=-3.12D-08 R= 1.39D+00 Trust test= 1.39D+00 RLast= 2.49D-03 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00053 0.00262 0.00526 0.00861 0.01164 Eigenvalues --- 0.01205 0.01496 0.01559 0.01723 0.01796 Eigenvalues --- 0.01815 0.01862 0.02041 0.02074 0.02077 Eigenvalues --- 0.02082 0.02138 0.02142 0.02174 0.02179 Eigenvalues --- 0.02181 0.02209 0.02210 0.02215 0.02279 Eigenvalues --- 0.02301 0.02306 0.02366 0.02476 0.02488 Eigenvalues --- 0.02525 0.02594 0.03424 0.03817 0.04674 Eigenvalues --- 0.05511 0.05939 0.06598 0.06943 0.07492 Eigenvalues --- 0.08156 0.08495 0.09442 0.11638 0.12824 Eigenvalues --- 0.15273 0.15849 0.15956 0.15987 0.16001 Eigenvalues --- 0.16002 0.16006 0.16016 0.16037 0.16070 Eigenvalues --- 0.16407 0.17869 0.20084 0.21568 0.22044 Eigenvalues --- 0.22375 0.23004 0.23539 0.23646 0.23794 Eigenvalues --- 0.23855 0.24008 0.24366 0.24927 0.24968 Eigenvalues --- 0.25033 0.25108 0.25331 0.25871 0.26734 Eigenvalues --- 0.27683 0.28374 0.32019 0.32855 0.34365 Eigenvalues --- 0.34682 0.34833 0.34973 0.35239 0.35320 Eigenvalues --- 0.35369 0.35399 0.35444 0.35528 0.35762 Eigenvalues --- 0.35822 0.35897 0.36469 0.37554 0.39574 Eigenvalues --- 0.40132 0.40877 0.41301 0.41786 0.42475 Eigenvalues --- 0.43315 0.44474 0.45370 0.45660 0.46429 Eigenvalues --- 0.46688 0.46856 0.47169 0.47314 0.48807 Eigenvalues --- 0.49440 0.50399 0.51610 0.52373 0.53568 Eigenvalues --- 0.53887 0.54520 0.54805 0.55885 0.57350 Eigenvalues --- 0.60260 0.66002 1.27074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.60402381D-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: 1.20705 -0.08215 0.12297 -0.24786 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00063946 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34338 0.00000 0.00003 0.00000 0.00004 3.34341 R2 3.17629 -0.00001 0.00001 -0.00004 -0.00003 3.17626 R3 2.54563 0.00000 -0.00002 0.00001 -0.00001 2.54562 R4 2.59599 0.00000 0.00003 0.00001 0.00004 2.59603 R5 1.82650 -0.00000 -0.00001 -0.00001 -0.00002 1.82648 R6 2.65753 0.00001 0.00001 0.00005 0.00006 2.65759 R7 2.56696 0.00000 0.00001 0.00001 0.00002 2.56698 R8 2.49467 0.00001 -0.00002 0.00001 -0.00000 2.49466 R9 2.55208 0.00001 0.00000 0.00001 0.00001 2.55209 R10 2.49432 -0.00000 -0.00000 -0.00001 -0.00001 2.49431 R11 2.54313 -0.00001 0.00001 -0.00001 -0.00000 2.54313 R12 2.72194 0.00000 -0.00001 0.00001 0.00000 2.72194 R13 2.53605 -0.00001 -0.00003 -0.00000 -0.00003 2.53602 R14 2.52435 0.00000 0.00002 0.00000 0.00002 2.52436 R15 2.19595 0.00000 0.00000 0.00000 0.00001 2.19596 R16 2.04428 0.00000 -0.00000 0.00000 -0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92591 0.00000 -0.00004 0.00001 -0.00003 2.92588 R19 2.05569 0.00000 -0.00001 0.00000 -0.00000 2.05568 R20 2.06483 -0.00000 -0.00001 -0.00000 -0.00001 2.06482 R21 2.95107 -0.00002 0.00002 -0.00009 -0.00007 2.95101 R22 2.79260 -0.00000 0.00001 0.00000 0.00001 2.79261 R23 2.64218 -0.00000 -0.00000 -0.00001 -0.00002 2.64216 R24 2.63740 0.00000 0.00000 0.00002 0.00002 2.63742 R25 2.62005 0.00000 -0.00001 0.00001 -0.00000 2.62005 R26 2.04788 0.00000 -0.00001 0.00000 -0.00000 2.04788 R27 2.63754 -0.00000 0.00003 -0.00001 0.00002 2.63756 R28 2.61871 0.00001 -0.00001 0.00002 0.00001 2.61872 R29 2.06048 0.00000 -0.00000 0.00001 0.00000 2.06049 R30 2.58836 -0.00000 -0.00002 -0.00000 -0.00003 2.58834 R31 2.60901 -0.00000 0.00001 -0.00001 -0.00000 2.60900 R32 2.05106 0.00000 -0.00000 0.00000 0.00000 2.05106 R33 2.65756 0.00000 -0.00002 0.00002 -0.00000 2.65756 R34 2.04442 0.00000 -0.00000 0.00000 0.00000 2.04442 R35 2.77892 -0.00000 0.00002 -0.00001 0.00001 2.77893 R36 2.64727 -0.00000 -0.00000 0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00001 -0.00000 0.00000 2.64884 R38 2.61844 0.00000 0.00000 0.00001 0.00001 2.61845 R39 2.04927 -0.00000 -0.00001 -0.00000 -0.00001 2.04926 R40 2.64702 -0.00000 0.00000 -0.00001 -0.00000 2.64702 R41 2.04906 -0.00000 -0.00000 -0.00000 -0.00001 2.04905 R42 2.64868 -0.00000 0.00001 0.00000 0.00001 2.64869 R43 2.70163 0.00000 -0.00001 0.00000 -0.00001 2.70162 R44 2.61635 0.00000 -0.00001 0.00000 -0.00000 2.61635 R45 2.04939 -0.00000 -0.00000 -0.00000 -0.00001 2.04938 R46 2.04869 0.00000 -0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 -0.00000 -0.00001 -0.00001 1.55441 A2 1.90750 -0.00000 0.00002 -0.00001 0.00000 1.90750 A3 1.78743 0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78572 0.00001 0.00000 0.00001 0.00001 1.78573 A5 1.91618 -0.00000 -0.00001 -0.00000 -0.00001 1.91617 A6 2.11304 0.00001 -0.00001 0.00002 0.00001 2.11305 A7 2.25320 -0.00000 0.00002 -0.00001 0.00001 2.25321 A8 1.95704 0.00000 0.00002 0.00000 0.00002 1.95706 A9 2.01032 -0.00001 -0.00000 -0.00000 -0.00001 2.01031 A10 2.15150 0.00000 0.00001 -0.00001 -0.00000 2.15150 A11 2.12134 0.00000 -0.00000 0.00001 0.00001 2.12135 A12 1.92511 0.00000 0.00001 0.00001 0.00001 1.92512 A13 2.21692 0.00000 0.00001 0.00002 0.00003 2.21695 A14 2.14115 -0.00000 -0.00001 -0.00002 -0.00004 2.14111 A15 1.95345 -0.00000 0.00001 -0.00001 -0.00000 1.95344 A16 1.87897 -0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90908 0.00000 0.00001 -0.00001 0.00001 1.90909 A18 1.92254 0.00000 0.00001 0.00003 0.00004 1.92259 A19 1.88522 0.00000 -0.00003 0.00000 -0.00003 1.88519 A20 1.91457 -0.00000 0.00000 -0.00002 -0.00002 1.91455 A21 1.83694 -0.00000 -0.00003 -0.00002 -0.00005 1.83689 A22 1.95710 -0.00000 -0.00001 0.00001 -0.00001 1.95709 A23 1.95688 0.00000 0.00002 -0.00004 -0.00003 1.95685 A24 1.93411 0.00000 0.00006 0.00001 0.00007 1.93419 A25 1.93524 -0.00000 0.00010 -0.00004 0.00006 1.93530 A26 1.84574 0.00000 -0.00013 0.00009 -0.00004 1.84570 A27 2.09309 0.00001 -0.00000 0.00004 0.00004 2.09313 A28 2.12912 -0.00000 -0.00001 -0.00001 -0.00001 2.12911 A29 2.05968 -0.00000 0.00001 -0.00003 -0.00003 2.05965 A30 2.07185 0.00000 -0.00000 0.00002 0.00001 2.07186 A31 2.13934 -0.00001 -0.00004 -0.00001 -0.00005 2.13928 A32 2.07054 0.00000 0.00004 0.00000 0.00004 2.07058 A33 2.06350 -0.00000 0.00001 -0.00001 0.00000 2.06350 A34 2.08991 0.00000 -0.00000 0.00002 0.00002 2.08993 A35 2.12869 -0.00000 -0.00001 -0.00001 -0.00002 2.12867 A36 2.08202 0.00000 0.00001 0.00002 0.00003 2.08205 A37 2.05874 -0.00000 -0.00002 -0.00002 -0.00005 2.05869 A38 2.14121 0.00000 0.00001 0.00001 0.00002 2.14123 A39 2.06592 -0.00000 -0.00001 -0.00004 -0.00005 2.06587 A40 2.04337 -0.00001 -0.00000 -0.00003 -0.00004 2.04333 A41 2.08489 0.00000 -0.00000 0.00000 -0.00000 2.08488 A42 2.15434 0.00000 0.00001 0.00004 0.00005 2.15438 A43 2.22801 0.00000 0.00001 -0.00000 0.00001 2.22802 A44 2.04213 -0.00000 -0.00004 0.00001 -0.00003 2.04210 A45 2.01303 -0.00000 0.00002 -0.00001 0.00002 2.01305 A46 1.96802 0.00000 -0.00001 0.00000 -0.00001 1.96802 A47 2.19032 0.00000 -0.00002 -0.00000 -0.00002 2.19030 A48 2.12352 -0.00000 0.00003 0.00000 0.00003 2.12355 A49 1.95042 0.00000 0.00000 0.00002 0.00002 1.95045 A50 2.09881 -0.00000 -0.00003 -0.00001 -0.00004 2.09877 A51 2.23394 -0.00000 0.00003 -0.00001 0.00002 2.23395 A52 1.99483 -0.00000 -0.00000 -0.00002 -0.00003 1.99480 A53 2.10060 -0.00000 -0.00001 -0.00000 -0.00001 2.10059 A54 2.18771 0.00001 0.00002 0.00002 0.00004 2.18775 A55 2.12208 0.00000 0.00002 -0.00000 0.00002 2.12210 A56 2.07961 -0.00000 -0.00001 -0.00000 -0.00001 2.07959 A57 2.08150 0.00000 -0.00001 0.00000 -0.00001 2.08149 A58 2.10439 -0.00000 0.00001 -0.00000 0.00000 2.10439 A59 2.10976 0.00000 0.00001 0.00001 0.00002 2.10979 A60 2.06903 -0.00000 -0.00002 -0.00001 -0.00003 2.06900 A61 2.08895 -0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09923 -0.00000 -0.00000 -0.00001 -0.00001 2.09923 A63 2.09500 0.00000 0.00000 0.00001 0.00001 2.09501 A64 2.09798 0.00000 -0.00000 0.00001 0.00000 2.09799 A65 2.09196 -0.00000 -0.00000 -0.00000 -0.00001 2.09195 A66 2.09324 -0.00000 0.00001 -0.00000 0.00000 2.09325 A67 2.08801 -0.00000 -0.00000 -0.00001 -0.00001 2.08800 A68 2.09442 0.00000 0.00000 0.00001 0.00001 2.09443 A69 2.10075 0.00000 0.00000 -0.00000 0.00000 2.10075 A70 2.10554 0.00000 0.00001 0.00000 0.00001 2.10555 A71 2.07957 0.00000 -0.00001 0.00001 -0.00000 2.07957 A72 2.09808 -0.00000 0.00000 -0.00001 -0.00001 2.09807 A73 3.14184 -0.00000 -0.00000 -0.00000 -0.00001 3.14183 A74 3.14125 0.00000 -0.00002 0.00004 0.00001 3.14127 D1 -0.00609 -0.00000 0.00003 -0.00017 -0.00015 -0.00624 D2 3.08072 -0.00000 -0.00005 -0.00004 -0.00009 3.08064 D3 0.00158 0.00000 -0.00001 0.00018 0.00017 0.00175 D4 3.13739 0.00000 0.00013 0.00001 0.00014 3.13752 D5 -2.86396 -0.00000 -0.00030 0.00013 -0.00017 -2.86413 D6 -0.75969 -0.00000 -0.00025 0.00013 -0.00012 -0.75980 D7 1.31371 0.00000 -0.00041 0.00022 -0.00019 1.31352 D8 0.00220 -0.00001 0.00003 -0.00017 -0.00014 0.00206 D9 3.13613 -0.00000 0.00001 -0.00002 -0.00001 3.13611 D10 -0.00508 0.00000 -0.00002 0.00016 0.00014 -0.00494 D11 3.13804 0.00000 -0.00001 0.00004 0.00003 3.13808 D12 -0.00465 -0.00000 0.00002 -0.00001 0.00001 -0.00464 D13 -3.10801 -0.00000 -0.00004 0.00001 -0.00003 -3.10804 D14 0.00150 0.00000 -0.00004 0.00012 0.00008 0.00158 D15 -3.13257 -0.00000 -0.00001 -0.00003 -0.00004 -3.13262 D16 0.00645 -0.00000 -0.00000 -0.00010 -0.00010 0.00635 D17 -3.13659 0.00000 -0.00001 0.00001 -0.00000 -3.13659 D18 3.10585 -0.00000 0.00007 -0.00012 -0.00005 3.10579 D19 -0.03720 0.00000 0.00006 -0.00001 0.00005 -0.03715 D20 1.78192 0.00000 -0.00000 -0.00006 -0.00006 1.78186 D21 -0.33324 -0.00000 -0.00002 -0.00009 -0.00011 -0.33336 D22 -2.41263 -0.00000 -0.00003 -0.00007 -0.00009 -2.41272 D23 -1.31331 0.00000 -0.00008 -0.00003 -0.00011 -1.31342 D24 2.85471 -0.00000 -0.00010 -0.00007 -0.00016 2.85455 D25 0.77533 -0.00000 -0.00010 -0.00004 -0.00014 0.77518 D26 0.00906 0.00000 -0.00004 0.00011 0.00008 0.00914 D27 -3.08013 -0.00000 0.00003 -0.00001 0.00002 -3.08011 D28 -0.00797 0.00000 0.00003 0.00003 0.00006 -0.00791 D29 -3.14026 -0.00000 -0.00001 -0.00002 -0.00003 -3.14030 D30 1.14864 -0.00000 -0.00001 -0.00011 -0.00012 1.14852 D31 -0.97068 0.00000 -0.00001 -0.00011 -0.00012 -0.97080 D32 -3.01487 -0.00000 0.00004 -0.00020 -0.00015 -3.01502 D33 -3.04476 -0.00000 0.00000 -0.00009 -0.00009 -3.04484 D34 1.11911 0.00000 0.00000 -0.00009 -0.00009 1.11902 D35 -0.92508 -0.00000 0.00006 -0.00018 -0.00012 -0.92520 D36 -0.95395 -0.00000 -0.00001 -0.00009 -0.00010 -0.95405 D37 -3.07327 0.00000 -0.00001 -0.00009 -0.00010 -3.07337 D38 1.16573 -0.00000 0.00004 -0.00018 -0.00014 1.16560 D39 -0.04163 0.00000 0.00015 -0.00007 0.00009 -0.04154 D40 -3.12748 0.00000 0.00016 -0.00010 0.00007 -3.12741 D41 2.00536 0.00000 0.00015 -0.00008 0.00007 2.00543 D42 -1.08049 -0.00000 0.00016 -0.00011 0.00004 -1.08044 D43 -2.17944 -0.00000 0.00023 -0.00007 0.00015 -2.17928 D44 1.01790 -0.00000 0.00024 -0.00011 0.00013 1.01803 D45 0.10005 0.00000 0.00002 0.00009 0.00011 0.10016 D46 -3.03436 0.00000 0.00007 0.00005 0.00013 -3.03423 D47 -1.94754 0.00000 -0.00002 0.00018 0.00016 -1.94739 D48 1.20124 0.00000 0.00004 0.00014 0.00017 1.20141 D49 2.23799 0.00000 -0.00007 0.00013 0.00006 2.23806 D50 -0.89641 0.00000 -0.00001 0.00009 0.00008 -0.89633 D51 -3.10971 -0.00000 0.00006 -0.00009 -0.00003 -3.10974 D52 -0.02708 0.00000 0.00006 -0.00000 0.00005 -0.02703 D53 -0.02167 -0.00000 0.00005 -0.00006 -0.00001 -0.02168 D54 3.06096 0.00000 0.00005 0.00003 0.00008 3.06103 D55 0.05266 -0.00000 -0.00007 0.00006 -0.00001 0.05265 D56 -3.12617 0.00000 -0.00008 0.00016 0.00009 -3.12609 D57 -3.03421 -0.00000 -0.00006 0.00003 -0.00003 -3.03424 D58 0.07014 0.00000 -0.00007 0.00013 0.00006 0.07020 D59 3.13788 -0.00000 0.00004 -0.00003 0.00000 3.13789 D60 -0.05386 -0.00000 -0.00003 -0.00003 -0.00005 -0.05391 D61 0.05290 -0.00000 0.00004 -0.00012 -0.00007 0.05283 D62 -3.13884 -0.00000 -0.00002 -0.00011 -0.00013 -3.13897 D63 -3.10813 0.00000 -0.00005 0.00006 0.00001 -3.10812 D64 0.08495 0.00000 -0.00002 0.00004 0.00002 0.08497 D65 0.08435 0.00000 0.00001 0.00006 0.00007 0.08442 D66 -3.00576 0.00000 0.00004 0.00004 0.00008 -3.00568 D67 -0.03649 0.00000 -0.00003 0.00001 -0.00002 -0.03651 D68 3.05107 0.00000 -0.00005 0.00002 -0.00003 3.05104 D69 3.06302 0.00000 0.00005 0.00000 0.00005 3.06307 D70 -0.04049 -0.00000 0.00006 -0.00010 -0.00005 -0.04054 D71 0.08303 -0.00000 0.00024 -0.00023 0.00001 0.08304 D72 -3.11792 -0.00000 0.00016 -0.00009 0.00007 -3.11785 D73 -3.06565 -0.00000 0.00019 -0.00019 -0.00001 -3.06566 D74 0.01658 -0.00000 0.00011 -0.00005 0.00006 0.01664 D75 0.00324 -0.00000 -0.00001 -0.00016 -0.00017 0.00308 D76 3.13500 -0.00000 0.00003 -0.00011 -0.00008 3.13493 D77 -3.13200 0.00000 -0.00016 0.00003 -0.00013 -3.13214 D78 -0.00024 0.00000 -0.00012 0.00008 -0.00004 -0.00029 D79 -3.09144 -0.00000 -0.00117 -0.00003 -0.00120 -3.09264 D80 0.05093 -0.00000 -0.00114 -0.00003 -0.00117 0.04977 D81 0.06054 -0.00000 -0.00121 -0.00009 -0.00129 0.05924 D82 -3.08027 -0.00000 -0.00118 -0.00009 -0.00127 -3.08154 D83 -3.13858 -0.00000 0.00000 -0.00001 -0.00001 -3.13859 D84 0.00738 -0.00000 -0.00009 -0.00002 -0.00010 0.00728 D85 0.00223 -0.00000 -0.00003 -0.00001 -0.00004 0.00219 D86 -3.13499 -0.00000 -0.00011 -0.00002 -0.00013 -3.13512 D87 3.13883 0.00000 -0.00000 0.00001 0.00001 3.13884 D88 -0.00151 0.00000 -0.00001 0.00001 -0.00000 -0.00151 D89 -0.00200 0.00000 0.00003 0.00001 0.00004 -0.00196 D90 3.14085 0.00000 0.00002 0.00001 0.00003 3.14087 D91 -0.00073 0.00000 0.00001 0.00000 0.00001 -0.00072 D92 -3.14102 0.00000 -0.00002 0.00000 -0.00002 -3.14104 D93 3.13660 0.00000 0.00009 0.00001 0.00010 3.13670 D94 -0.00370 0.00000 0.00006 0.00001 0.00007 -0.00363 D95 -0.00103 0.00000 0.00001 0.00001 0.00001 -0.00101 D96 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13927 0.00000 0.00004 0.00000 0.00004 3.13931 D98 -0.00203 -0.00000 0.00003 -0.00000 0.00003 -0.00200 D99 0.00126 -0.00000 -0.00001 -0.00000 -0.00001 0.00125 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00027 0.00000 0.00001 0.00001 0.00002 0.00028 D103 0.00027 -0.00000 -0.00001 -0.00000 -0.00001 0.00025 D104 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14063 -0.00000 -0.00002 -0.00001 -0.00003 -3.14066 D106 -0.00030 -0.00000 -0.00001 -0.00001 -0.00002 -0.00032 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003813 0.000006 NO RMS Displacement 0.000639 0.000004 NO Predicted change in Energy=-1.226567D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200873 5.357278 7.722612 2 9 0 -0.351182 7.418056 1.471445 3 9 0 2.953243 10.149399 4.813931 4 8 0 2.730546 5.925574 5.047828 5 1 0 1.785957 5.732303 4.980117 6 7 0 5.157820 6.088168 1.631353 7 7 0 4.906113 8.150025 2.525026 8 7 0 4.746068 7.199144 3.470586 9 7 0 1.883100 7.727849 8.746188 10 7 0 -0.106284 9.146756 15.942067 11 6 0 5.151493 7.433553 1.443974 12 6 0 4.894519 5.979980 2.920415 13 6 0 4.414715 7.548984 4.827986 14 6 0 2.915006 7.317027 5.135123 15 6 0 2.014532 8.094505 4.123547 16 6 0 1.193418 7.391125 3.237031 17 6 0 0.433177 8.105626 2.323891 18 6 0 0.416782 9.501169 2.307619 19 6 0 1.256715 10.199091 3.160714 20 6 0 2.045558 9.486286 4.024243 21 6 0 2.563471 7.842209 6.470958 22 6 0 2.206613 7.121797 7.593360 23 6 0 1.769457 5.504792 9.340394 24 6 0 1.643204 6.851475 9.725411 25 6 0 1.270604 7.321101 11.068216 26 6 0 1.069876 6.427826 12.128506 27 6 0 0.715685 6.893191 13.384663 28 6 0 0.557953 8.268917 13.595786 29 6 0 0.758391 9.171545 12.542392 30 6 0 1.111825 8.695831 11.291132 31 6 0 0.191704 8.753021 14.890145 32 1 0 5.339216 7.900263 0.486268 33 1 0 4.803786 5.067417 3.491443 34 1 0 1.167841 6.308379 3.199663 35 1 0 -0.299357 9.996301 1.651204 36 1 0 2.577756 8.920255 6.596060 37 1 0 1.618929 4.621749 9.947025 38 1 0 1.191495 5.359586 11.986949 39 1 0 0.562005 6.197530 14.202080 40 1 0 0.635894 10.236029 12.709670 41 1 0 1.268262 9.385578 10.469491 42 1 0 4.668656 8.597179 4.969957 43 1 0 4.999568 6.932132 5.514528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059524 0.000000 3 F 5.656051 5.436145 0.000000 4 O 2.785315 4.951269 4.236154 0.000000 5 H 2.798942 4.440710 4.571751 0.966533 0.000000 6 N 6.810372 5.669504 5.610933 4.194091 4.765534 7 N 6.490967 5.411558 3.612518 4.005721 4.648464 8 N 5.286796 5.479639 3.704430 2.858672 3.632156 9 N 2.601595 7.616421 4.740439 4.200503 4.263207 10 N 9.340373 14.575571 11.584533 11.709315 11.636297 11 C 7.241434 5.502765 4.854352 4.595949 5.169660 12 C 5.541171 5.628939 4.973732 3.035066 3.737227 13 C 4.252474 5.830720 2.982994 2.349515 3.199038 14 C 3.323507 4.909250 2.850782 1.406338 1.951954 15 C 4.525528 3.617711 2.362287 2.463987 2.523084 16 C 5.027120 2.346020 3.632035 2.790983 2.478132 17 C 6.310654 1.347084 4.089993 4.177363 3.810277 18 C 7.048189 2.372407 3.624284 5.064300 4.818842 19 C 6.719041 3.629479 2.369346 4.898604 4.852063 20 C 5.545337 4.066782 1.373761 3.767705 3.882457 21 C 2.805887 5.802607 2.867192 2.393054 2.697933 22 C 1.769257 6.641380 4.177207 2.860977 2.989429 23 C 1.680804 8.371263 6.592617 4.418922 4.366240 24 C 2.560239 8.510379 6.059302 4.890745 4.877575 25 C 3.989370 9.733324 7.067293 6.350117 6.313067 26 C 4.673022 10.796894 8.420225 7.290136 7.217755 27 C 6.051747 11.972404 9.437532 8.631267 8.551581 28 C 6.758033 12.188114 9.294870 9.125733 9.064886 29 C 6.313452 11.263736 8.093373 8.402036 8.370919 30 C 5.006626 10.009963 6.888964 7.019503 7.004703 31 C 8.181770 13.495864 10.540686 10.550420 10.482129 32 H 8.287379 5.795147 5.429562 5.613590 6.125388 33 H 4.976140 6.014947 5.567767 2.730768 3.430090 34 H 4.735907 2.554516 4.532876 2.450368 1.970773 35 H 8.039507 2.585023 4.539349 6.106405 5.797574 36 H 3.755791 6.090727 2.197219 3.374683 3.660772 37 H 2.414058 9.139810 7.660546 5.190162 5.092288 38 H 4.382171 10.825571 8.803310 7.130247 7.041875 39 H 6.736128 12.821570 10.462917 9.411528 9.314457 40 H 7.149974 11.628112 8.229235 9.037224 9.019545 41 H 4.964102 9.351929 5.950457 6.595781 6.614201 42 H 4.915691 6.231267 2.318701 3.301486 4.064180 43 H 3.897241 6.724074 3.876738 2.525753 3.471668 6 7 8 9 10 6 N 0.000000 7 N 2.261253 0.000000 8 N 2.187827 1.350508 0.000000 9 N 8.002076 6.929625 6.025620 0.000000 10 N 15.551922 14.357387 13.523178 7.599448 0.000000 11 C 1.358386 1.319931 2.080017 8.005706 15.516893 12 C 1.320119 2.205801 1.345766 6.786996 14.303842 13 C 3.592305 2.430298 1.440388 4.668338 12.104342 14 C 4.337824 3.386887 2.477372 3.778014 11.369526 15 C 4.485162 3.304480 2.947764 4.639022 12.053319 16 C 4.471284 3.855772 3.565491 5.562361 12.891447 17 C 5.183821 4.477676 4.553861 6.594763 13.668566 18 C 5.880761 4.693287 5.039298 6.837392 13.649080 19 C 5.870030 4.233305 4.612080 6.139782 12.896828 20 C 5.192235 3.495141 3.581941 5.041355 12.115289 21 C 5.764468 4.599250 3.765567 2.377531 9.926295 22 C 6.732277 5.833744 4.842735 1.342002 8.896676 23 C 8.441010 7.955194 6.796006 2.303904 7.769452 24 C 8.857141 8.011139 6.990814 1.335836 6.853892 25 C 10.280319 9.321487 8.355699 2.435653 5.383610 26 C 11.270177 10.483774 9.437632 3.713687 4.828993 27 C 12.590510 11.707734 10.706378 4.855405 3.506351 28 C 13.002388 11.894635 11.009287 5.056418 2.591688 29 C 12.161948 10.890121 10.103940 4.214308 3.508000 30 C 10.792651 9.567609 8.752642 2.829946 4.828904 31 C 14.406919 13.247091 12.392057 6.454456 1.162052 32 H 2.151236 2.099165 3.122426 8.955487 16.434383 33 H 2.151094 3.232166 2.132610 6.574242 13.991706 34 H 4.292787 4.221548 3.697374 5.769786 13.116731 35 H 6.712278 5.591888 6.049012 7.761945 14.317393 36 H 6.271026 4.752664 4.175211 2.554884 9.726418 37 H 9.155574 8.851010 7.639779 3.340606 7.706658 38 H 11.113097 10.541011 9.409963 4.073023 5.627597 39 H 13.384941 12.610991 11.561772 5.818412 3.488853 40 H 12.664189 11.238913 10.558261 4.853419 3.490807 41 H 10.203639 8.824685 8.115436 2.468980 5.647610 42 H 4.204842 2.496802 2.051489 4.772314 11.978701 43 H 3.976980 3.229415 2.076838 4.559514 11.819807 11 12 13 14 15 11 C 0.000000 12 C 2.087771 0.000000 13 C 3.465213 2.516111 0.000000 14 C 4.317411 3.257468 1.548311 0.000000 15 C 4.178216 3.770021 2.560216 1.561605 0.000000 16 C 4.345481 3.973627 3.596222 2.563613 1.398171 17 C 4.846487 4.977728 4.736348 3.832022 2.395740 18 C 5.238168 5.729260 5.113389 4.359631 2.798054 19 C 5.075893 5.576043 4.447002 3.867107 2.435286 20 C 4.529716 4.650719 3.164181 2.587601 1.395664 21 C 5.668812 4.637676 2.492478 1.477785 2.423908 22 C 6.825281 5.510445 3.564478 2.565709 3.608692 23 C 8.804075 7.155973 5.615865 4.720252 5.829423 24 C 9.012719 7.592003 5.670323 4.785912 5.750121 25 C 10.377860 9.017650 6.991268 6.156757 7.027091 26 C 11.481738 9.980851 8.108177 7.287152 8.231013 27 C 12.749449 11.304738 9.345031 8.548190 9.428597 28 C 13.017871 11.747705 9.605583 8.834285 9.585163 29 C 12.062125 10.948794 8.689849 7.934599 8.579911 30 C 10.718152 9.578806 7.348238 6.561174 7.249190 31 C 14.392359 13.156012 10.978641 10.229315 10.939652 32 H 1.081785 3.132142 4.452933 5.275303 4.931637 33 H 3.148273 1.080313 2.845329 3.365995 4.164463 34 H 4.496437 3.751527 3.838324 2.795705 2.181901 35 H 6.026805 6.687157 6.189005 5.445028 3.883734 36 H 5.947974 5.246234 2.894977 2.195088 2.666909 37 H 9.627415 7.870675 6.526077 5.665574 6.791865 38 H 11.451517 9.813221 8.150666 7.331410 8.366019 39 H 13.614713 12.086933 10.224649 9.433959 10.357856 40 H 12.456340 11.492578 9.144432 8.431410 8.955908 41 H 10.017477 9.040817 6.715640 5.953666 6.518803 42 H 3.744291 3.331871 1.087820 2.177466 2.830806 43 H 4.104134 2.765330 1.092657 2.153484 3.492331 16 17 18 19 20 16 C 0.000000 17 C 1.386472 0.000000 18 C 2.432953 1.395735 0.000000 19 C 2.809717 2.400226 1.385768 0.000000 20 C 2.394900 2.719779 2.366418 1.369689 0.000000 21 C 3.541018 4.669659 4.969288 4.268515 2.992931 22 C 4.480704 5.646265 6.066628 5.479087 4.284314 23 C 6.414134 7.601401 8.201261 7.777390 6.647555 24 C 6.526301 7.603918 7.971740 7.379103 6.293444 25 C 7.831878 8.819296 9.068063 8.414963 7.409867 26 C 8.944358 9.967491 10.311246 9.730296 8.716950 27 C 10.171067 11.130611 11.383840 10.758756 9.803580 28 C 10.415284 11.273768 11.356104 10.635063 9.762653 29 C 9.484139 10.279092 10.245777 9.450930 8.620599 30 C 8.159502 9.012232 9.046280 8.269492 7.369149 31 C 11.775112 12.585236 12.606758 11.866125 11.047275 32 H 5.001355 5.242924 5.487310 5.394820 5.087329 33 H 4.301057 5.449414 6.348653 6.247013 5.236229 34 H 1.083692 2.129977 3.399080 3.891922 3.398443 35 H 3.395610 2.136297 1.090362 2.177408 3.374916 36 H 3.941790 4.849152 4.837148 3.896431 2.686609 37 H 7.271487 8.464962 9.144092 8.791585 7.676267 38 H 8.982662 10.074248 10.556625 10.066156 9.009094 39 H 11.047880 12.031160 12.345579 11.764645 10.798389 40 H 9.906322 10.603968 10.430278 9.569188 8.830963 41 H 7.502794 8.287729 8.206981 7.353921 6.492731 42 H 4.066309 5.018224 5.097418 4.181007 2.926692 43 H 4.459197 5.692906 6.155172 5.497491 4.179812 21 22 23 24 25 21 C 0.000000 22 C 1.380626 0.000000 23 C 3.785187 2.420318 0.000000 24 C 3.524189 2.221743 1.406319 0.000000 25 C 4.803939 3.604227 2.556012 1.470545 0.000000 26 C 6.019896 4.726660 3.019101 2.506601 1.400874 27 C 7.219021 5.984506 4.403884 3.775203 2.420118 28 C 7.413997 6.329540 5.216942 4.262243 2.791924 29 C 6.472075 5.549030 4.971933 3.755130 2.420682 30 C 5.105881 4.165292 3.797445 2.476993 1.401708 31 C 8.794177 7.743630 6.621180 5.691854 4.221559 32 H 6.597321 7.805766 9.842612 10.006109 11.351945 33 H 4.647149 5.271766 6.603687 7.213494 8.658519 34 H 3.873215 4.587513 6.222240 6.565540 7.934122 35 H 6.005491 7.060586 9.142061 8.880106 9.914715 36 H 1.085374 2.089690 4.455345 3.866015 4.926065 37 H 4.831828 3.483583 1.081862 2.240844 2.943621 38 H 6.202571 4.841433 2.712817 2.746694 2.167458 39 H 8.153593 6.872713 5.057056 4.651580 3.403767 40 H 6.954671 6.192109 5.917904 4.623384 3.405001 41 H 4.477478 3.778535 4.072659 2.667567 2.149544 42 H 2.693471 3.888528 6.088426 5.900439 7.096752 43 H 2.770843 3.486849 5.206550 5.385464 6.700740 26 27 28 29 30 26 C 0.000000 27 C 1.385621 0.000000 28 C 2.409272 1.400741 0.000000 29 C 2.792189 2.429432 1.401624 0.000000 30 C 2.418016 2.790933 2.408414 1.384511 0.000000 31 C 3.715423 2.449489 1.429636 2.451171 3.715210 32 H 12.487476 13.738990 13.959077 12.959562 11.629654 33 H 9.507453 10.859182 11.418163 10.729808 9.361150 34 H 8.930179 10.211791 10.596936 9.780182 8.436524 35 H 11.152697 12.179231 12.099250 10.973469 9.829083 36 H 6.252509 7.325396 7.314370 6.223512 4.923720 37 H 2.884828 4.218135 5.266969 5.308211 4.319945 38 H 1.084420 2.128837 3.384368 3.876485 3.408965 39 H 2.147249 1.084312 2.158299 3.411436 3.875232 40 H 3.876661 3.411238 2.158889 1.084487 2.147317 41 H 3.397055 3.874992 3.394877 2.145390 1.084121 42 H 8.300731 9.451816 9.560887 8.541771 7.253829 43 H 7.709832 8.960591 9.317815 8.508433 7.182920 31 32 33 34 35 31 C 0.000000 32 H 15.319783 0.000000 33 H 12.836876 4.164466 0.000000 34 H 11.983175 5.224651 3.852950 0.000000 35 H 13.306255 6.127312 7.329559 4.260418 0.000000 36 H 8.632094 6.782006 5.425700 4.510573 5.821276 37 H 6.598395 10.681531 7.212245 6.969583 10.069074 38 H 4.576410 12.486965 9.236213 8.838392 11.425821 39 H 2.672281 14.623425 11.575302 11.019642 13.141426 40 H 2.674152 13.303706 11.360528 10.302895 11.100533 41 H 4.593614 10.883178 8.935301 7.894912 8.977337 42 H 10.884737 4.586808 3.829292 4.541833 6.136189 43 H 10.692679 5.131865 2.758326 4.519934 7.238301 36 37 38 39 40 36 H 0.000000 37 H 5.534028 0.000000 38 H 6.607705 2.210971 0.000000 39 H 8.326345 4.658935 2.450554 0.000000 40 H 6.548154 6.333933 4.960919 4.306067 0.000000 41 H 4.115187 4.805206 4.303160 4.959301 2.478217 42 H 2.668418 7.062300 8.474127 10.385326 8.879874 43 H 3.314743 6.034370 7.672454 9.782902 9.040324 41 42 43 41 H 0.000000 42 H 6.513764 0.000000 43 H 6.670360 1.782819 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167136 0.0585122 0.0553897 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6541309502 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000781 -0.000408 0.000199 Rot= 1.000000 0.000007 -0.000002 -0.000029 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3020 2923. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2492 1744. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308914 A.U. after 7 cycles NFock= 7 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 0.000004713 0.000003486 0.000004761 2 9 -0.000002418 -0.000002125 -0.000003849 3 9 -0.000004847 -0.000006481 -0.000005022 4 8 0.000007047 0.000001503 -0.000001754 5 1 -0.000007270 0.000000620 0.000000025 6 7 0.000011012 0.000002560 -0.000004599 7 7 -0.000000426 -0.000001208 -0.000001932 8 7 0.000006433 -0.000001078 -0.000004653 9 7 0.000002410 0.000003335 0.000004507 10 7 0.000004863 -0.000000643 -0.000003367 11 6 -0.000011484 0.000000236 -0.000002221 12 6 -0.000012706 0.000001709 0.000008498 13 6 -0.000000775 -0.000001395 0.000004925 14 6 -0.000021515 0.000001208 0.000000099 15 6 0.000010210 -0.000007018 0.000001838 16 6 0.000000856 -0.000000921 -0.000001336 17 6 -0.000002358 0.000012683 0.000005944 18 6 -0.000002482 -0.000012023 -0.000003845 19 6 -0.000006366 0.000000455 -0.000002837 20 6 0.000010489 0.000005588 0.000010410 21 6 0.000005383 -0.000000909 -0.000005583 22 6 0.000000023 -0.000006420 -0.000001685 23 6 -0.000002705 -0.000005270 -0.000007106 24 6 0.000000308 0.000006648 0.000008158 25 6 0.000003302 0.000003768 -0.000003513 26 6 0.000001630 0.000002019 -0.000001783 27 6 0.000001764 0.000005657 -0.000000366 28 6 0.000004607 -0.000003063 -0.000005312 29 6 0.000000771 -0.000001198 0.000004398 30 6 0.000002503 -0.000004506 -0.000003156 31 6 -0.000002561 0.000004751 0.000009330 32 1 -0.000000652 -0.000001009 -0.000002333 33 1 -0.000001321 -0.000001952 -0.000000405 34 1 -0.000002695 -0.000001479 -0.000000566 35 1 -0.000002724 0.000001214 0.000000162 36 1 -0.000002468 0.000001531 0.000002423 37 1 0.000000117 -0.000001212 0.000001127 38 1 0.000001340 -0.000001819 -0.000000496 39 1 0.000002017 -0.000000051 0.000001481 40 1 0.000001514 0.000001196 0.000000552 41 1 0.000001005 0.000001294 -0.000000269 42 1 0.000000457 0.000002325 0.000000096 43 1 0.000002999 -0.000002006 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021515 RMS 0.000004795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009783 RMS 0.000002514 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= -6.56D-09 DEPred=-1.23D-08 R= 5.35D-01 Trust test= 5.35D-01 RLast= 2.63D-03 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00046 0.00281 0.00486 0.00806 0.01130 Eigenvalues --- 0.01204 0.01501 0.01555 0.01732 0.01795 Eigenvalues --- 0.01817 0.01891 0.02036 0.02057 0.02074 Eigenvalues --- 0.02077 0.02137 0.02142 0.02144 0.02179 Eigenvalues --- 0.02181 0.02193 0.02209 0.02215 0.02266 Eigenvalues --- 0.02305 0.02328 0.02410 0.02463 0.02488 Eigenvalues --- 0.02534 0.02729 0.03795 0.04104 0.04675 Eigenvalues --- 0.05513 0.06310 0.06586 0.06808 0.07510 Eigenvalues --- 0.08196 0.08494 0.09407 0.11640 0.12927 Eigenvalues --- 0.15402 0.15865 0.15906 0.15984 0.16000 Eigenvalues --- 0.16004 0.16007 0.16010 0.16059 0.16073 Eigenvalues --- 0.16432 0.17978 0.20014 0.21769 0.22045 Eigenvalues --- 0.22371 0.23014 0.23607 0.23686 0.23794 Eigenvalues --- 0.23871 0.23987 0.24342 0.24894 0.24963 Eigenvalues --- 0.25045 0.25120 0.25319 0.25869 0.26760 Eigenvalues --- 0.27665 0.28391 0.32037 0.32767 0.34388 Eigenvalues --- 0.34515 0.34832 0.34972 0.35235 0.35324 Eigenvalues --- 0.35369 0.35407 0.35445 0.35527 0.35771 Eigenvalues --- 0.35836 0.35897 0.36410 0.37478 0.39881 Eigenvalues --- 0.40024 0.41198 0.41468 0.41823 0.42475 Eigenvalues --- 0.43222 0.44556 0.45381 0.45689 0.46501 Eigenvalues --- 0.46686 0.46860 0.47246 0.47398 0.48862 Eigenvalues --- 0.49333 0.50585 0.51717 0.52362 0.53563 Eigenvalues --- 0.53872 0.54519 0.55421 0.56593 0.57519 Eigenvalues --- 0.59951 0.65220 1.27299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.87897798D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71474 0.42952 -0.07736 -0.06690 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023241 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34341 -0.00000 0.00001 -0.00002 -0.00001 3.34341 R2 3.17626 -0.00000 0.00000 -0.00002 -0.00002 3.17624 R3 2.54562 0.00000 -0.00000 0.00001 0.00001 2.54563 R4 2.59603 -0.00001 0.00001 -0.00001 -0.00001 2.59602 R5 1.82648 0.00001 -0.00000 0.00000 0.00000 1.82648 R6 2.65759 -0.00000 0.00000 0.00001 0.00001 2.65760 R7 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49466 0.00001 -0.00000 0.00001 0.00001 2.49467 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R11 2.54313 -0.00000 0.00000 -0.00001 -0.00001 2.54312 R12 2.72194 0.00000 -0.00000 0.00001 0.00001 2.72194 R13 2.53602 0.00000 -0.00000 0.00001 0.00001 2.53602 R14 2.52436 -0.00000 -0.00000 -0.00000 -0.00000 2.52436 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92588 0.00000 -0.00000 0.00002 0.00001 2.92590 R19 2.05568 0.00000 -0.00000 0.00001 0.00000 2.05569 R20 2.06482 0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95101 -0.00001 0.00001 -0.00004 -0.00004 2.95097 R22 2.79261 -0.00000 0.00000 -0.00001 -0.00000 2.79261 R23 2.64216 0.00000 -0.00000 0.00000 -0.00000 2.64216 R24 2.63742 0.00000 -0.00000 0.00001 0.00001 2.63743 R25 2.62005 0.00000 -0.00000 0.00001 0.00001 2.62006 R26 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63756 -0.00001 0.00000 -0.00002 -0.00001 2.63754 R28 2.61872 0.00000 -0.00000 0.00001 0.00001 2.61873 R29 2.06049 0.00000 -0.00000 0.00000 0.00000 2.06049 R30 2.58834 0.00001 -0.00000 0.00001 0.00001 2.58834 R31 2.60900 0.00000 0.00000 -0.00001 -0.00001 2.60900 R32 2.05106 0.00000 -0.00000 0.00000 0.00000 2.05106 R33 2.65756 0.00001 -0.00001 0.00002 0.00001 2.65757 R34 2.04442 0.00000 -0.00000 0.00000 0.00000 2.04443 R35 2.77893 -0.00001 0.00000 -0.00001 -0.00001 2.77892 R36 2.64727 -0.00000 -0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00001 -0.00001 2.64884 R38 2.61845 0.00000 -0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64702 -0.00000 0.00000 -0.00001 -0.00000 2.64701 R41 2.04905 0.00000 -0.00000 0.00000 0.00000 2.04905 R42 2.64869 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70162 0.00001 -0.00000 0.00001 0.00001 2.70163 R44 2.61635 0.00000 -0.00000 0.00001 0.00000 2.61635 R45 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55441 0.00000 -0.00000 0.00000 0.00000 1.55441 A2 1.90750 -0.00000 0.00000 -0.00002 -0.00001 1.90749 A3 1.78742 0.00000 0.00000 -0.00000 0.00000 1.78743 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91617 0.00000 -0.00000 0.00000 0.00000 1.91617 A6 2.11305 0.00000 -0.00000 0.00001 0.00001 2.11305 A7 2.25321 -0.00000 0.00001 -0.00002 -0.00001 2.25320 A8 1.95706 -0.00000 -0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 -0.00000 -0.00000 -0.00001 2.01031 A10 2.15150 -0.00000 0.00000 -0.00001 -0.00000 2.15149 A11 2.12135 0.00000 -0.00000 0.00001 0.00001 2.12136 A12 1.92512 -0.00000 -0.00000 -0.00000 -0.00000 1.92512 A13 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A14 2.14111 0.00000 0.00000 -0.00000 -0.00000 2.14111 A15 1.95344 -0.00000 0.00000 -0.00001 -0.00000 1.95344 A16 1.87897 0.00000 -0.00000 -0.00001 -0.00001 1.87896 A17 1.90909 -0.00000 0.00001 -0.00001 -0.00000 1.90909 A18 1.92259 -0.00000 -0.00001 0.00001 -0.00000 1.92258 A19 1.88519 0.00000 -0.00000 0.00002 0.00002 1.88521 A20 1.91455 -0.00000 0.00000 -0.00001 -0.00001 1.91455 A21 1.83689 0.00000 -0.00000 0.00001 0.00000 1.83689 A22 1.95709 -0.00000 -0.00000 0.00000 0.00000 1.95709 A23 1.95685 0.00000 0.00000 -0.00001 -0.00001 1.95684 A24 1.93419 -0.00000 0.00000 -0.00002 -0.00002 1.93417 A25 1.93530 -0.00001 0.00000 -0.00005 -0.00005 1.93525 A26 1.84570 0.00001 -0.00000 0.00007 0.00007 1.84577 A27 2.09313 0.00000 -0.00000 0.00002 0.00001 2.09315 A28 2.12911 -0.00000 -0.00000 -0.00000 -0.00000 2.12911 A29 2.05965 -0.00000 0.00000 -0.00001 -0.00001 2.05964 A30 2.07186 0.00000 -0.00000 0.00001 0.00001 2.07187 A31 2.13928 0.00000 -0.00001 0.00001 -0.00000 2.13928 A32 2.07058 -0.00000 0.00001 -0.00002 -0.00000 2.07058 A33 2.06350 -0.00000 0.00000 -0.00001 -0.00000 2.06350 A34 2.08993 -0.00000 -0.00000 0.00000 0.00000 2.08993 A35 2.12867 0.00000 -0.00000 0.00000 0.00000 2.12867 A36 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08205 A37 2.05869 0.00000 -0.00000 0.00000 0.00000 2.05869 A38 2.14123 -0.00000 0.00000 -0.00000 0.00000 2.14123 A39 2.06587 0.00000 0.00000 -0.00000 -0.00000 2.06587 A40 2.04333 -0.00000 -0.00000 -0.00001 -0.00001 2.04332 A41 2.08488 0.00000 -0.00000 0.00001 0.00001 2.08489 A42 2.15438 -0.00000 -0.00000 0.00000 0.00000 2.15439 A43 2.22802 0.00001 0.00000 0.00000 0.00000 2.22803 A44 2.04210 0.00000 -0.00001 0.00002 0.00001 2.04211 A45 2.01305 -0.00001 0.00001 -0.00002 -0.00001 2.01303 A46 1.96802 0.00000 -0.00000 0.00001 0.00000 1.96802 A47 2.19030 0.00000 -0.00000 0.00001 0.00001 2.19031 A48 2.12355 -0.00001 0.00000 -0.00001 -0.00001 2.12354 A49 1.95045 -0.00000 -0.00000 0.00001 0.00000 1.95045 A50 2.09877 0.00000 0.00001 -0.00001 0.00000 2.09877 A51 2.23395 0.00000 -0.00001 -0.00000 -0.00001 2.23395 A52 1.99480 -0.00000 0.00001 -0.00001 -0.00001 1.99480 A53 2.10059 -0.00000 0.00001 -0.00001 0.00000 2.10059 A54 2.18775 0.00000 -0.00001 0.00002 0.00000 2.18775 A55 2.12210 -0.00000 -0.00000 -0.00000 -0.00001 2.12209 A56 2.07959 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08150 A58 2.10439 -0.00000 -0.00000 -0.00000 -0.00000 2.10438 A59 2.10979 -0.00000 -0.00000 0.00000 -0.00000 2.10979 A60 2.06900 0.00000 0.00001 -0.00000 0.00000 2.06901 A61 2.08895 0.00000 -0.00000 0.00000 -0.00000 2.08895 A62 2.09923 -0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 -0.00000 -0.00000 0.00000 0.00000 2.09501 A64 2.09799 -0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09195 0.00000 -0.00000 0.00000 0.00000 2.09195 A66 2.09325 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 0.00000 -0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 -0.00000 -0.00000 0.00000 0.00000 2.09443 A69 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 -0.00000 -0.00000 -0.00000 -0.00000 2.10555 A71 2.07957 0.00000 -0.00000 0.00001 0.00001 2.07958 A72 2.09807 -0.00000 0.00000 -0.00001 -0.00000 2.09806 A73 3.14183 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14127 0.00000 -0.00001 0.00003 0.00003 3.14129 D1 -0.00624 0.00000 0.00004 0.00002 0.00006 -0.00618 D2 3.08064 0.00000 -0.00001 0.00008 0.00007 3.08070 D3 0.00175 -0.00000 -0.00006 -0.00001 -0.00007 0.00168 D4 3.13752 -0.00000 -0.00003 -0.00003 -0.00005 3.13747 D5 -2.86413 -0.00000 -0.00010 0.00013 0.00003 -2.86410 D6 -0.75980 -0.00000 -0.00010 0.00011 0.00001 -0.75980 D7 1.31352 0.00000 -0.00010 0.00020 0.00009 1.31361 D8 0.00206 0.00001 0.00005 0.00002 0.00007 0.00213 D9 3.13611 0.00000 0.00001 0.00000 0.00001 3.13612 D10 -0.00494 -0.00001 -0.00005 -0.00003 -0.00008 -0.00502 D11 3.13808 -0.00000 -0.00001 -0.00000 -0.00001 3.13806 D12 -0.00464 -0.00000 0.00000 -0.00003 -0.00003 -0.00466 D13 -3.10804 0.00000 -0.00001 0.00003 0.00002 -3.10802 D14 0.00158 -0.00000 -0.00003 0.00001 -0.00003 0.00155 D15 -3.13262 0.00000 0.00001 0.00002 0.00003 -3.13259 D16 0.00635 0.00000 0.00003 0.00004 0.00007 0.00643 D17 -3.13659 0.00000 -0.00000 0.00001 0.00001 -3.13658 D18 3.10579 0.00000 0.00005 -0.00002 0.00003 3.10582 D19 -0.03715 -0.00000 0.00001 -0.00005 -0.00004 -0.03719 D20 1.78186 -0.00000 -0.00001 -0.00007 -0.00008 1.78178 D21 -0.33336 -0.00000 -0.00000 -0.00007 -0.00007 -0.33343 D22 -2.41272 -0.00000 -0.00001 -0.00005 -0.00006 -2.41278 D23 -1.31342 -0.00000 -0.00003 -0.00000 -0.00003 -1.31345 D24 2.85455 0.00000 -0.00002 -0.00000 -0.00002 2.85453 D25 0.77518 0.00000 -0.00002 0.00002 -0.00001 0.77517 D26 0.00914 -0.00000 -0.00002 -0.00002 -0.00004 0.00910 D27 -3.08011 -0.00000 0.00004 -0.00008 -0.00004 -3.08015 D28 -0.00791 -0.00000 -0.00003 0.00001 -0.00002 -0.00793 D29 -3.14030 0.00000 -0.00000 0.00001 0.00000 -3.14029 D30 1.14852 -0.00000 0.00005 0.00010 0.00014 1.14867 D31 -0.97080 0.00000 0.00005 0.00010 0.00015 -0.97065 D32 -3.01502 0.00000 0.00005 0.00006 0.00011 -3.01491 D33 -3.04484 -0.00000 0.00004 0.00009 0.00013 -3.04471 D34 1.11902 0.00000 0.00005 0.00009 0.00014 1.11916 D35 -0.92520 -0.00000 0.00005 0.00005 0.00010 -0.92510 D36 -0.95405 -0.00000 0.00004 0.00010 0.00013 -0.95392 D37 -3.07337 0.00000 0.00004 0.00010 0.00014 -3.07323 D38 1.16560 0.00000 0.00004 0.00006 0.00010 1.16569 D39 -0.04154 0.00000 0.00000 -0.00007 -0.00007 -0.04161 D40 -3.12741 0.00000 0.00002 -0.00010 -0.00008 -3.12749 D41 2.00543 0.00000 -0.00000 -0.00007 -0.00007 2.00535 D42 -1.08044 0.00000 0.00001 -0.00010 -0.00009 -1.08053 D43 -2.17928 -0.00000 0.00000 -0.00011 -0.00010 -2.17939 D44 1.01803 -0.00000 0.00002 -0.00013 -0.00012 1.01791 D45 0.10016 0.00000 0.00007 0.00003 0.00010 0.10026 D46 -3.03423 0.00000 0.00004 0.00001 0.00005 -3.03418 D47 -1.94739 0.00000 0.00007 0.00006 0.00014 -1.94725 D48 1.20141 -0.00000 0.00004 0.00004 0.00008 1.20150 D49 2.23806 0.00000 0.00007 0.00008 0.00015 2.23820 D50 -0.89633 0.00000 0.00004 0.00005 0.00009 -0.89624 D51 -3.10974 -0.00000 0.00003 -0.00007 -0.00004 -3.10978 D52 -0.02703 -0.00000 0.00002 -0.00003 -0.00001 -0.02704 D53 -0.02168 -0.00000 0.00001 -0.00004 -0.00003 -0.02171 D54 3.06103 -0.00000 0.00000 -0.00000 0.00000 3.06103 D55 0.05265 0.00000 -0.00002 0.00007 0.00005 0.05270 D56 -3.12609 0.00000 -0.00005 0.00011 0.00006 -3.12603 D57 -3.03424 0.00000 -0.00000 0.00004 0.00004 -3.03421 D58 0.07020 0.00000 -0.00003 0.00009 0.00005 0.07025 D59 3.13789 -0.00000 0.00001 -0.00004 -0.00003 3.13785 D60 -0.05391 0.00000 0.00001 -0.00001 0.00000 -0.05391 D61 0.05283 -0.00000 0.00002 -0.00008 -0.00006 0.05277 D62 -3.13897 -0.00000 0.00002 -0.00005 -0.00003 -3.13900 D63 -3.10812 0.00000 -0.00001 0.00005 0.00004 -3.10808 D64 0.08497 0.00000 -0.00002 0.00005 0.00003 0.08500 D65 0.08442 -0.00000 -0.00002 0.00002 0.00001 0.08442 D66 -3.00568 -0.00000 -0.00002 0.00002 -0.00000 -3.00568 D67 -0.03651 0.00000 -0.00000 0.00002 0.00001 -0.03649 D68 3.05104 0.00000 0.00000 0.00002 0.00002 3.05106 D69 3.06307 -0.00000 -0.00000 -0.00003 -0.00003 3.06304 D70 -0.04054 -0.00000 0.00003 -0.00007 -0.00004 -0.04058 D71 0.08304 -0.00000 0.00002 -0.00013 -0.00011 0.08293 D72 -3.11785 -0.00000 -0.00005 -0.00006 -0.00010 -3.11795 D73 -3.06566 0.00000 0.00004 -0.00010 -0.00006 -3.06572 D74 0.01664 -0.00000 -0.00002 -0.00003 -0.00005 0.01659 D75 0.00308 0.00000 0.00006 0.00000 0.00006 0.00314 D76 3.13493 0.00000 0.00003 0.00001 0.00004 3.13497 D77 -3.13214 0.00000 0.00003 0.00002 0.00005 -3.13209 D78 -0.00029 -0.00000 0.00000 0.00002 0.00003 -0.00026 D79 -3.09264 -0.00000 0.00029 -0.00004 0.00026 -3.09238 D80 0.04977 -0.00000 0.00028 -0.00003 0.00025 0.05002 D81 0.05924 -0.00000 0.00032 -0.00004 0.00028 0.05952 D82 -3.08154 -0.00000 0.00031 -0.00003 0.00027 -3.08126 D83 -3.13859 0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D84 0.00728 -0.00000 0.00002 -0.00001 0.00001 0.00729 D85 0.00219 -0.00000 0.00001 -0.00001 0.00000 0.00220 D86 -3.13512 -0.00000 0.00004 -0.00002 0.00002 -3.13510 D87 3.13884 -0.00000 0.00000 0.00000 0.00000 3.13884 D88 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00151 D89 -0.00196 0.00000 -0.00001 0.00001 -0.00000 -0.00196 D90 3.14087 0.00000 -0.00001 0.00001 -0.00000 3.14087 D91 -0.00072 0.00000 -0.00000 0.00000 -0.00000 -0.00072 D92 -3.14104 0.00000 0.00000 0.00000 0.00001 -3.14104 D93 3.13670 0.00000 -0.00003 0.00001 -0.00002 3.13668 D94 -0.00363 0.00000 -0.00002 0.00001 -0.00001 -0.00364 D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00102 D96 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D97 3.13931 0.00000 -0.00001 0.00000 -0.00001 3.13930 D98 -0.00200 -0.00000 -0.00000 -0.00000 -0.00001 -0.00201 D99 0.00125 -0.00000 0.00000 -0.00000 0.00000 0.00125 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 0.00000 -0.00000 0.00000 -0.00000 -3.14063 D102 0.00028 0.00000 -0.00000 0.00000 -0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 0.00000 0.00001 -0.00000 0.00000 -3.14065 D106 -0.00032 0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001090 0.000006 NO RMS Displacement 0.000232 0.000004 NO Predicted change in Energy=-4.579073D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200665 5.357235 7.722637 2 9 0 -0.350825 7.418092 1.470987 3 9 0 2.953164 10.149309 4.814000 4 8 0 2.730317 5.925502 5.047836 5 1 0 1.785724 5.732289 4.980014 6 7 0 5.157851 6.088359 1.631377 7 7 0 4.906097 8.150123 2.525243 8 7 0 4.746008 7.199148 3.470702 9 7 0 1.883040 7.727826 8.746218 10 7 0 -0.105972 9.146812 15.942183 11 6 0 5.151511 7.433763 1.444125 12 6 0 4.894434 5.980040 2.920410 13 6 0 4.414589 7.548844 4.828126 14 6 0 2.914833 7.316952 5.135129 15 6 0 2.014522 8.094447 4.123450 16 6 0 1.193530 7.391105 3.236792 17 6 0 0.433388 8.105640 2.323591 18 6 0 0.416972 9.501177 2.307383 19 6 0 1.256796 10.199073 3.160614 20 6 0 2.045560 9.486234 4.024193 21 6 0 2.563278 7.842148 6.470952 22 6 0 2.206465 7.121751 7.593374 23 6 0 1.769250 5.504772 9.340409 24 6 0 1.643124 6.851467 9.725447 25 6 0 1.270605 7.321112 11.068262 26 6 0 1.070157 6.427859 12.128624 27 6 0 0.716040 6.893236 13.384799 28 6 0 0.558103 8.268946 13.595863 29 6 0 0.758262 9.171550 12.542398 30 6 0 1.111626 8.695825 11.291119 31 6 0 0.191929 8.753064 14.890242 32 1 0 5.339302 7.900565 0.486476 33 1 0 4.803658 5.067421 3.491342 34 1 0 1.167951 6.308360 3.199382 35 1 0 -0.299094 9.996329 1.650902 36 1 0 2.577550 8.920195 6.596052 37 1 0 1.618639 4.621738 9.947035 38 1 0 1.191956 5.359632 11.987112 39 1 0 0.562582 6.197595 14.202274 40 1 0 0.635606 10.236022 12.709631 41 1 0 1.267847 9.385556 10.469422 42 1 0 4.668588 8.597008 4.970234 43 1 0 4.999369 6.931879 5.514632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.059770 0.000000 3 F 5.656005 5.436140 0.000000 4 O 2.785322 4.951273 4.236140 0.000000 5 H 2.799074 4.440726 4.571712 0.966534 0.000000 6 N 6.810502 5.669165 5.610797 4.194238 4.765648 7 N 6.490955 5.411336 3.612354 4.005800 4.648501 8 N 5.286810 5.479462 3.704347 2.858764 3.632215 9 N 2.601597 7.616762 4.740367 4.200510 4.263324 10 N 9.340365 14.576143 11.584463 11.709321 11.636436 11 C 7.241489 5.502424 4.854171 4.596059 5.169725 12 C 5.541269 5.628638 4.973632 3.035180 3.737303 13 C 4.252387 5.830664 2.983015 2.349528 3.199043 14 C 3.323511 4.909245 2.850761 1.406343 1.951950 15 C 4.525607 3.617718 2.362280 2.463975 2.523062 16 C 5.027300 2.346023 3.632022 2.790983 2.478142 17 C 6.310839 1.347087 4.089987 4.177367 3.810275 18 C 7.048318 2.372407 3.624289 5.064296 4.818813 19 C 6.719102 3.629482 2.369351 4.898600 4.852025 20 C 5.545374 4.066784 1.373757 3.767698 3.882424 21 C 2.805886 5.802712 2.867140 2.393051 2.697961 22 C 1.769254 6.641624 4.177151 2.860979 2.989528 23 C 1.680795 8.371577 6.592553 4.418919 4.366357 24 C 2.560241 8.510758 6.059231 4.890752 4.877708 25 C 3.989365 9.733762 7.067213 6.350119 6.313197 26 C 4.673009 10.797452 8.420132 7.290134 7.217927 27 C 6.051735 11.972994 9.437443 8.631268 8.551750 28 C 6.758022 12.188631 9.294795 9.125734 9.065017 29 C 6.313448 11.264138 8.093315 8.402041 8.371012 30 C 5.006622 10.010313 6.888901 7.019505 7.004784 31 C 8.181763 13.496412 10.540616 10.550426 10.482265 32 H 8.287436 5.794790 5.429362 5.613705 6.125458 33 H 4.976285 6.014664 5.567704 2.730882 3.430178 34 H 4.736134 2.554513 4.532865 2.450377 1.970825 35 H 8.039649 2.585025 4.539358 6.106400 5.797542 36 H 3.755785 6.090811 2.197161 3.374685 3.660781 37 H 2.414054 9.140118 7.660486 5.190162 5.092399 38 H 4.382151 10.826186 8.803204 7.130240 7.042077 39 H 6.736114 12.822231 10.462821 9.411528 9.314648 40 H 7.149971 11.628452 8.229191 9.037229 9.019610 41 H 4.964106 9.352157 5.950413 6.595786 6.614239 42 H 4.915535 6.231298 2.318777 3.301493 4.064187 43 H 3.897118 6.723989 3.876815 2.525725 3.471649 6 7 8 9 10 6 N 0.000000 7 N 2.261249 0.000000 8 N 2.187826 1.350509 0.000000 9 N 8.002075 6.929483 6.025542 0.000000 10 N 15.551886 14.357177 13.523053 7.599448 0.000000 11 C 1.358387 1.319930 2.080022 8.005619 15.516745 12 C 1.320124 2.205800 1.345762 6.786994 14.303814 13 C 3.592306 2.430307 1.440391 4.668213 12.104183 14 C 4.337840 3.386859 2.477377 3.778012 11.369524 15 C 4.485013 3.304327 2.947653 4.639146 12.053481 16 C 4.471057 3.855589 3.565342 5.562605 12.891787 17 C 5.183544 4.477473 4.553711 6.595026 13.668980 18 C 5.880497 4.693085 5.039166 6.837596 13.649425 19 C 5.869818 4.233118 4.611974 6.139887 12.897011 20 C 5.192059 3.494955 3.581833 5.041422 12.115395 21 C 5.764466 4.599160 3.765536 2.377525 9.926292 22 C 6.732309 5.833654 4.842695 1.342006 8.896676 23 C 8.441111 7.955136 6.795988 2.303905 7.769449 24 C 8.857179 8.011021 6.990752 1.335835 6.853886 25 C 10.280329 9.321333 8.355610 2.435648 5.383610 26 C 11.270168 10.483585 9.437498 3.713672 4.828998 27 C 12.590491 11.707533 10.706239 4.855396 3.506354 28 C 13.002368 11.894445 11.009174 5.056415 2.591691 29 C 12.161942 10.889961 10.103868 4.214314 3.507999 30 C 10.792657 9.567466 8.752583 2.829952 4.828906 31 C 14.406892 13.246892 12.391941 6.454456 1.162051 32 H 2.151235 2.099170 3.122433 8.955385 16.434203 33 H 2.151101 3.232165 2.132606 6.574305 13.991760 34 H 4.292591 4.221409 3.697243 5.770063 13.117114 35 H 6.711994 5.591687 6.048880 7.762172 14.317810 36 H 6.270984 4.752539 4.175168 2.554859 9.726398 37 H 9.155717 8.850982 7.639788 3.340607 7.706646 38 H 11.113083 10.540809 9.409800 4.073001 5.627606 39 H 13.384913 12.610772 11.561609 5.818399 3.488858 40 H 12.664183 11.238765 10.558211 4.853430 3.490804 41 H 10.203660 8.824576 8.115422 2.469001 5.647609 42 H 4.204838 2.496818 2.051488 4.772086 11.978413 43 H 3.976972 3.229437 2.076842 4.559406 11.819656 11 12 13 14 15 11 C 0.000000 12 C 2.087778 0.000000 13 C 3.465222 2.516104 0.000000 14 C 4.317393 3.257474 1.548319 0.000000 15 C 4.178036 3.769870 2.560190 1.561586 0.000000 16 C 4.345238 3.973399 3.596171 2.563605 1.398171 17 C 4.846190 4.977479 4.736315 3.832016 2.395747 18 C 5.237869 5.729038 5.113383 4.359621 2.798062 19 C 5.075636 5.575872 4.447017 3.867094 2.435293 20 C 4.529494 4.650571 3.164188 2.587585 1.395667 21 C 5.668749 4.637681 2.492440 1.477784 2.423954 22 C 6.825241 5.510470 3.564381 2.565708 3.608788 23 C 8.804089 7.156049 5.615758 4.720247 5.829513 24 C 9.012666 7.592031 5.670195 4.785911 5.750244 25 C 10.377771 9.017655 6.991122 6.156750 7.027223 26 C 11.481629 9.980824 8.107965 7.287131 8.231169 27 C 12.749325 11.304705 9.344824 8.548174 9.428762 28 C 13.017744 11.747688 9.605428 8.834279 9.585312 29 C 12.062015 10.948804 8.689757 7.934605 8.580036 30 C 10.718058 9.578826 7.348157 6.561178 7.249300 31 C 14.392223 13.155991 10.978487 10.229313 10.939809 32 H 1.081786 3.132149 4.452946 5.275285 4.931464 33 H 3.148281 1.080313 2.845316 3.366019 4.164340 34 H 4.496244 3.751306 3.838263 2.795706 2.181901 35 H 6.026491 6.686925 6.189001 5.445018 3.883744 36 H 5.947866 5.246218 2.894974 2.195095 2.666949 37 H 9.627468 7.870786 6.525987 5.665574 6.791948 38 H 11.451405 9.813171 8.150404 7.331376 8.366182 39 H 13.614579 12.086883 10.224406 9.433937 10.358034 40 H 12.456231 11.492600 9.144384 8.431425 8.956018 41 H 10.017401 9.040866 6.715632 5.953685 6.518884 42 H 3.744302 3.331862 1.087823 2.177472 2.830844 43 H 4.104151 2.765320 1.092659 2.153507 3.492314 16 17 18 19 20 16 C 0.000000 17 C 1.386475 0.000000 18 C 2.432950 1.395728 0.000000 19 C 2.809714 2.400223 1.385773 0.000000 20 C 2.394895 2.719777 2.366423 1.369692 0.000000 21 C 3.541108 4.669740 4.969337 4.268528 2.992939 22 C 4.480893 5.646455 6.066766 5.479155 4.284358 23 C 6.414346 7.601629 8.201423 7.777463 6.647596 24 C 6.526560 7.604202 7.971956 7.379210 6.293509 25 C 7.832162 8.819620 9.068316 8.415090 7.409941 26 C 8.944704 9.967903 10.311581 9.730472 8.717045 27 C 10.171427 11.131045 11.384197 10.758947 9.803684 28 C 10.415600 11.274145 11.356412 10.635224 9.762745 29 C 9.484394 10.279383 10.246006 9.451042 8.620672 30 C 8.159730 9.012486 9.046472 8.269579 7.369206 31 C 11.775442 12.585635 12.607088 11.866299 11.047376 32 H 5.001122 5.242617 5.486984 5.394535 5.087094 33 H 4.300852 5.449190 6.348461 6.246876 5.236118 34 H 1.083693 2.129979 3.399075 3.891921 3.398440 35 H 3.395610 2.136293 1.090364 2.177413 3.374923 36 H 3.941860 4.849212 4.837180 3.896428 2.686610 37 H 7.271689 8.465181 9.144244 8.791649 7.676304 38 H 8.983039 10.074702 10.556995 10.066353 9.009193 39 H 11.048274 12.031644 12.345983 11.764864 10.798505 40 H 9.906539 10.604209 10.430463 9.569272 8.831024 41 H 7.502953 8.287888 8.207085 7.353952 6.492762 42 H 4.066331 5.018274 5.097502 4.181107 2.926771 43 H 4.459131 5.692858 6.155168 5.497527 4.179847 21 22 23 24 25 21 C 0.000000 22 C 1.380623 0.000000 23 C 3.785180 2.420311 0.000000 24 C 3.524184 2.221743 1.406325 0.000000 25 C 4.803929 3.604223 2.556015 1.470539 0.000000 26 C 6.019873 4.726645 3.019100 2.506590 1.400874 27 C 7.219003 5.984496 4.403882 3.775193 2.420117 28 C 7.413990 6.329536 5.216937 4.262234 2.791920 29 C 6.472082 5.549036 4.971930 3.755126 2.420680 30 C 5.105886 4.165297 3.797441 2.476989 1.401705 31 C 8.794175 7.743631 6.621178 5.691849 4.221559 32 H 6.597248 7.805717 9.842623 10.006045 11.351839 33 H 4.647202 5.271845 6.603824 7.213589 8.658597 34 H 3.873321 4.587732 6.222501 6.565842 7.934449 35 H 6.005543 7.060737 9.142245 8.880351 9.915009 36 H 1.085375 2.089679 4.455329 3.865993 4.926037 37 H 4.831825 3.483579 1.081863 2.240847 2.943620 38 H 6.202534 4.841407 2.712816 2.746680 2.167458 39 H 8.153569 6.872698 5.057053 4.651570 3.403766 40 H 6.954687 6.192121 5.917899 4.623381 3.404999 41 H 4.477501 3.778554 4.072660 2.667571 2.149545 42 H 2.693380 3.888354 6.088227 5.900203 7.096488 43 H 2.770862 3.486765 5.206426 5.385334 6.700596 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409272 1.400739 0.000000 29 C 2.792190 2.429431 1.401623 0.000000 30 C 2.418016 2.790933 2.408414 1.384513 0.000000 31 C 3.715427 2.449492 1.429640 2.451171 3.715213 32 H 12.487356 13.738850 13.958926 12.959421 11.629532 33 H 9.507495 10.859223 11.418224 10.729898 9.361247 34 H 8.930577 10.212200 10.597294 9.780473 8.436787 35 H 11.153093 12.179656 12.099617 10.973738 9.829305 36 H 6.252466 7.325358 7.314346 6.223505 4.923712 37 H 2.884829 4.218130 5.266955 5.308196 4.319932 38 H 1.084422 2.128842 3.384370 3.876487 3.408965 39 H 2.147250 1.084312 2.158298 3.411435 3.875233 40 H 3.876662 3.411237 2.158889 1.084487 2.147319 41 H 3.397057 3.874993 3.394877 2.145391 1.084122 42 H 8.300388 9.451475 9.560606 8.541569 7.253642 43 H 7.709581 8.960354 9.317666 8.508385 7.182887 31 32 33 34 35 31 C 0.000000 32 H 15.319618 0.000000 33 H 12.836936 4.164473 0.000000 34 H 11.983548 5.224476 3.852730 0.000000 35 H 13.306650 6.126959 7.329354 4.260414 0.000000 36 H 8.632075 6.781876 5.425739 4.510656 5.821310 37 H 6.598383 10.681583 7.212416 6.969837 10.069247 38 H 4.576418 12.486851 9.236227 8.838827 11.426260 39 H 2.672285 14.623279 11.575322 11.020090 13.141910 40 H 2.674150 13.303557 11.360631 10.303143 11.100747 41 H 4.593615 10.883068 8.935427 7.895100 8.977452 42 H 10.884456 4.586827 3.829275 4.541837 6.136279 43 H 10.692533 5.131886 2.758297 4.519836 7.238298 36 37 38 39 40 36 H 0.000000 37 H 5.534016 0.000000 38 H 6.607648 2.210987 0.000000 39 H 8.326300 4.658932 2.450559 0.000000 40 H 6.548160 6.333915 4.960922 4.306067 0.000000 41 H 4.115201 4.805196 4.303162 4.959302 2.478216 42 H 2.668365 7.062117 8.473732 10.384942 8.879728 43 H 3.314827 6.034259 7.672115 9.782606 9.040343 41 42 43 41 H 0.000000 42 H 6.513671 0.000000 43 H 6.670437 1.782818 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167301 0.0585111 0.0553891 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6571485446 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000155 0.000079 -0.000043 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= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2314 1644. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1950 1833. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 6 cycles NFock= 6 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 0.000000227 0.000002495 -0.000000414 2 9 -0.000002585 -0.000001034 -0.000001451 3 9 -0.000003932 -0.000003462 -0.000004072 4 8 0.000006362 0.000002439 -0.000002890 5 1 -0.000006235 0.000000087 0.000001245 6 7 -0.000001073 0.000000709 -0.000003578 7 7 -0.000000614 0.000001048 0.000000288 8 7 0.000001182 0.000000159 -0.000004761 9 7 -0.000000350 0.000001917 0.000004702 10 7 0.000003612 -0.000000343 -0.000002633 11 6 -0.000003652 -0.000003239 0.000001595 12 6 -0.000000998 0.000000849 0.000004147 13 6 0.000000084 0.000001173 0.000000480 14 6 -0.000014253 -0.000002051 0.000000960 15 6 0.000004511 -0.000001409 -0.000000990 16 6 -0.000000462 -0.000002475 -0.000000062 17 6 -0.000000105 0.000007853 0.000004661 18 6 -0.000002272 -0.000006581 -0.000002654 19 6 -0.000004942 -0.000002083 -0.000002792 20 6 0.000006522 0.000003108 0.000008388 21 6 0.000003554 0.000000533 -0.000001656 22 6 0.000003012 -0.000004880 -0.000001979 23 6 0.000000770 -0.000003454 -0.000000197 24 6 -0.000000268 0.000004481 0.000001970 25 6 0.000002319 0.000001619 -0.000002132 26 6 0.000001041 0.000002105 0.000000618 27 6 0.000002161 0.000002958 -0.000001535 28 6 0.000002816 -0.000001000 -0.000002614 29 6 0.000001421 -0.000001664 0.000002096 30 6 0.000002041 -0.000001294 -0.000000962 31 6 0.000000257 0.000003445 0.000006649 32 1 -0.000001526 -0.000000792 -0.000001389 33 1 -0.000000961 -0.000001997 -0.000000917 34 1 -0.000001519 -0.000000982 -0.000000645 35 1 -0.000001564 0.000001025 0.000000482 36 1 -0.000001745 0.000000417 0.000001431 37 1 0.000000716 -0.000000185 0.000000942 38 1 0.000001370 -0.000001016 -0.000000337 39 1 0.000001927 0.000000189 0.000001410 40 1 0.000001477 0.000001212 0.000000535 41 1 0.000001087 0.000000716 -0.000000190 42 1 -0.000000224 0.000001272 -0.000000529 43 1 0.000000813 -0.000001869 -0.000001220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014253 RMS 0.000002897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006151 RMS 0.000001431 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= -5.37D-09 DEPred=-4.58D-09 R= 1.17D+00 Trust test= 1.17D+00 RLast= 8.30D-04 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00064 0.00331 0.00450 0.00666 0.01139 Eigenvalues --- 0.01202 0.01478 0.01551 0.01716 0.01795 Eigenvalues --- 0.01818 0.01881 0.02029 0.02053 0.02074 Eigenvalues --- 0.02077 0.02137 0.02142 0.02144 0.02179 Eigenvalues --- 0.02181 0.02188 0.02209 0.02215 0.02263 Eigenvalues --- 0.02304 0.02347 0.02389 0.02457 0.02498 Eigenvalues --- 0.02533 0.02943 0.03779 0.04509 0.05063 Eigenvalues --- 0.05536 0.06301 0.06583 0.07058 0.07498 Eigenvalues --- 0.07885 0.08494 0.09380 0.11834 0.12946 Eigenvalues --- 0.15452 0.15750 0.15891 0.15981 0.16001 Eigenvalues --- 0.16006 0.16006 0.16010 0.16065 0.16112 Eigenvalues --- 0.16301 0.17068 0.19745 0.22045 0.22096 Eigenvalues --- 0.22376 0.23024 0.23600 0.23767 0.23823 Eigenvalues --- 0.23911 0.23998 0.24254 0.24846 0.25008 Eigenvalues --- 0.25046 0.25150 0.25316 0.25860 0.26357 Eigenvalues --- 0.27667 0.28238 0.31982 0.33061 0.34385 Eigenvalues --- 0.34744 0.34902 0.34982 0.35230 0.35324 Eigenvalues --- 0.35370 0.35442 0.35452 0.35529 0.35771 Eigenvalues --- 0.35827 0.35951 0.36362 0.37291 0.39721 Eigenvalues --- 0.39973 0.41184 0.41624 0.41825 0.42474 Eigenvalues --- 0.43276 0.44673 0.45256 0.45703 0.46289 Eigenvalues --- 0.46614 0.46722 0.47051 0.47357 0.48511 Eigenvalues --- 0.49157 0.50595 0.51731 0.52341 0.52664 Eigenvalues --- 0.54024 0.54364 0.55249 0.55889 0.57588 Eigenvalues --- 0.60157 0.66231 1.27208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.71145679D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89133 0.10867 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021103 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34341 -0.00000 0.00000 -0.00001 -0.00001 3.34340 R2 3.17624 0.00000 0.00000 -0.00001 -0.00001 3.17624 R3 2.54563 0.00000 -0.00000 0.00001 0.00001 2.54563 R4 2.59602 -0.00001 0.00000 -0.00001 -0.00001 2.59601 R5 1.82648 0.00001 -0.00000 0.00001 0.00001 1.82649 R6 2.65760 -0.00000 -0.00000 0.00001 0.00001 2.65761 R7 2.56698 -0.00000 -0.00000 0.00000 0.00000 2.56698 R8 2.49467 0.00000 -0.00000 0.00001 0.00001 2.49468 R9 2.55209 -0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49431 0.00000 0.00000 -0.00000 -0.00000 2.49430 R11 2.54312 -0.00000 0.00000 -0.00001 -0.00001 2.54312 R12 2.72194 -0.00000 -0.00000 0.00001 0.00000 2.72195 R13 2.53602 0.00000 -0.00000 0.00000 0.00000 2.53603 R14 2.52436 -0.00000 0.00000 0.00000 0.00000 2.52436 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92590 0.00000 -0.00000 0.00002 0.00002 2.92592 R19 2.05569 0.00000 -0.00000 0.00001 0.00000 2.05569 R20 2.06483 0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95097 -0.00000 0.00000 -0.00004 -0.00004 2.95094 R22 2.79261 -0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64216 0.00000 0.00000 -0.00000 -0.00000 2.64216 R24 2.63743 -0.00000 -0.00000 0.00001 0.00001 2.63743 R25 2.62006 0.00000 -0.00000 0.00001 0.00000 2.62006 R26 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04789 R27 2.63754 -0.00001 0.00000 -0.00002 -0.00001 2.63753 R28 2.61873 -0.00000 -0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 -0.00000 0.00000 0.00000 2.06049 R30 2.58834 0.00000 -0.00000 0.00000 0.00000 2.58835 R31 2.60900 -0.00000 0.00000 -0.00000 -0.00000 2.60900 R32 2.05106 0.00000 -0.00000 0.00000 0.00000 2.05106 R33 2.65757 0.00000 -0.00000 0.00001 0.00001 2.65758 R34 2.04443 0.00000 -0.00000 0.00000 0.00000 2.04443 R35 2.77892 -0.00000 0.00000 -0.00001 -0.00001 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64883 R38 2.61845 -0.00000 -0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 -0.00000 0.00000 0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00001 -0.00000 2.64701 R41 2.04905 0.00000 -0.00000 0.00000 0.00000 2.04905 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70163 0.00000 -0.00000 0.00001 0.00001 2.70164 R44 2.61635 0.00000 -0.00000 0.00000 0.00000 2.61636 R45 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R46 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 A1 1.55441 0.00000 -0.00000 0.00000 0.00000 1.55442 A2 1.90749 -0.00000 0.00000 -0.00002 -0.00002 1.90747 A3 1.78743 -0.00000 -0.00000 0.00000 0.00000 1.78743 A4 1.78573 -0.00000 -0.00000 0.00000 -0.00000 1.78573 A5 1.91617 0.00000 -0.00000 0.00000 0.00000 1.91617 A6 2.11305 0.00000 -0.00000 0.00001 0.00001 2.11306 A7 2.25320 -0.00000 0.00000 -0.00002 -0.00002 2.25319 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00001 -0.00001 2.15149 A11 2.12136 -0.00000 -0.00000 0.00001 0.00001 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92512 A13 2.21695 -0.00000 -0.00000 0.00000 0.00000 2.21695 A14 2.14111 0.00000 0.00000 0.00000 0.00000 2.14111 A15 1.95344 0.00000 0.00000 0.00000 0.00000 1.95344 A16 1.87896 0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90909 -0.00000 0.00000 -0.00001 -0.00001 1.90907 A18 1.92258 -0.00000 0.00000 0.00000 0.00000 1.92259 A19 1.88521 0.00000 -0.00000 0.00001 0.00001 1.88522 A20 1.91455 0.00000 0.00000 -0.00000 -0.00000 1.91454 A21 1.83689 0.00000 -0.00000 -0.00001 -0.00001 1.83688 A22 1.95709 -0.00000 -0.00000 -0.00001 -0.00001 1.95708 A23 1.95684 0.00000 0.00000 0.00000 0.00000 1.95684 A24 1.93417 -0.00000 0.00000 -0.00001 -0.00001 1.93416 A25 1.93525 -0.00000 0.00001 -0.00005 -0.00004 1.93521 A26 1.84577 0.00000 -0.00001 0.00007 0.00007 1.84583 A27 2.09315 0.00000 -0.00000 0.00001 0.00000 2.09315 A28 2.12911 -0.00000 0.00000 0.00000 0.00000 2.12911 A29 2.05964 -0.00000 0.00000 -0.00001 -0.00001 2.05963 A30 2.07187 -0.00000 -0.00000 0.00001 0.00001 2.07187 A31 2.13928 0.00000 0.00000 -0.00001 -0.00001 2.13927 A32 2.07058 -0.00000 0.00000 0.00000 0.00000 2.07058 A33 2.06350 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 -0.00000 0.00000 0.00000 2.08993 A35 2.12867 0.00000 -0.00000 0.00000 0.00000 2.12868 A36 2.08205 -0.00000 0.00000 -0.00001 -0.00001 2.08204 A37 2.05869 0.00000 -0.00000 0.00001 0.00001 2.05870 A38 2.14123 -0.00000 -0.00000 -0.00000 -0.00000 2.14123 A39 2.06587 0.00000 0.00000 0.00001 0.00001 2.06588 A40 2.04332 0.00000 0.00000 -0.00000 -0.00000 2.04332 A41 2.08489 0.00000 -0.00000 0.00001 0.00001 2.08490 A42 2.15439 -0.00000 -0.00000 -0.00001 -0.00001 2.15438 A43 2.22803 0.00000 -0.00000 0.00001 0.00001 2.22803 A44 2.04211 0.00000 -0.00000 0.00001 0.00001 2.04212 A45 2.01303 -0.00000 0.00000 -0.00002 -0.00002 2.01302 A46 1.96802 0.00000 -0.00000 -0.00000 -0.00000 1.96802 A47 2.19031 0.00000 -0.00000 0.00001 0.00001 2.19032 A48 2.12354 -0.00000 0.00000 -0.00001 -0.00001 2.12353 A49 1.95045 -0.00000 -0.00000 0.00000 0.00000 1.95045 A50 2.09877 0.00000 -0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 0.00000 0.00000 -0.00001 -0.00001 1.99479 A53 2.10059 -0.00000 -0.00000 -0.00000 -0.00000 2.10059 A54 2.18775 0.00000 -0.00000 0.00001 0.00001 2.18776 A55 2.12209 -0.00000 0.00000 -0.00001 -0.00001 2.12209 A56 2.07960 0.00000 -0.00000 0.00001 0.00001 2.07960 A57 2.08150 -0.00000 -0.00000 0.00000 0.00000 2.08150 A58 2.10438 0.00000 0.00000 -0.00000 -0.00000 2.10438 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06901 0.00000 -0.00000 0.00000 0.00000 2.06901 A61 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 -0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 -0.00000 -0.00000 0.00000 0.00000 2.09501 A64 2.09799 -0.00000 -0.00000 -0.00000 -0.00000 2.09799 A65 2.09195 0.00000 -0.00000 0.00000 0.00000 2.09195 A66 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 -0.00000 -0.00000 0.00000 -0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 -0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 -0.00000 0.00000 0.00000 3.14184 A74 3.14129 0.00000 -0.00000 0.00001 0.00001 3.14131 D1 -0.00618 0.00000 -0.00001 0.00002 0.00001 -0.00616 D2 3.08070 0.00000 -0.00001 0.00004 0.00003 3.08074 D3 0.00168 -0.00000 0.00001 -0.00002 -0.00002 0.00167 D4 3.13747 0.00000 0.00001 0.00001 0.00002 3.13749 D5 -2.86410 -0.00000 -0.00000 -0.00005 -0.00005 -2.86415 D6 -0.75980 -0.00000 -0.00000 -0.00007 -0.00007 -0.75987 D7 1.31361 0.00000 -0.00001 0.00002 0.00001 1.31362 D8 0.00213 0.00000 -0.00001 0.00002 0.00002 0.00214 D9 3.13612 -0.00000 -0.00000 -0.00001 -0.00001 3.13612 D10 -0.00502 0.00000 0.00001 -0.00002 -0.00001 -0.00503 D11 3.13806 -0.00000 0.00000 -0.00001 -0.00001 3.13805 D12 -0.00466 0.00000 0.00000 0.00000 0.00001 -0.00465 D13 -3.10802 0.00000 -0.00000 0.00004 0.00004 -3.10798 D14 0.00155 -0.00000 0.00000 -0.00002 -0.00001 0.00154 D15 -3.13259 0.00000 -0.00000 0.00001 0.00001 -3.13258 D16 0.00643 -0.00000 -0.00001 0.00001 0.00000 0.00643 D17 -3.13658 -0.00000 -0.00000 0.00000 0.00000 -3.13658 D18 3.10582 -0.00000 -0.00000 -0.00003 -0.00003 3.10579 D19 -0.03719 -0.00000 0.00000 -0.00004 -0.00003 -0.03722 D20 1.78178 -0.00000 0.00001 -0.00009 -0.00008 1.78170 D21 -0.33343 -0.00000 0.00001 -0.00010 -0.00009 -0.33351 D22 -2.41278 -0.00000 0.00001 -0.00008 -0.00008 -2.41286 D23 -1.31345 -0.00000 0.00000 -0.00005 -0.00004 -1.31349 D24 2.85453 -0.00000 0.00000 -0.00005 -0.00005 2.85448 D25 0.77517 -0.00000 0.00000 -0.00004 -0.00004 0.77513 D26 0.00910 -0.00000 0.00000 -0.00001 -0.00001 0.00909 D27 -3.08015 -0.00000 0.00000 -0.00003 -0.00003 -3.08018 D28 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D29 -3.14029 -0.00000 -0.00000 -0.00002 -0.00002 -3.14031 D30 1.14867 -0.00000 -0.00002 -0.00005 -0.00006 1.14861 D31 -0.97065 0.00000 -0.00002 -0.00002 -0.00004 -0.97069 D32 -3.01491 -0.00000 -0.00001 -0.00007 -0.00009 -3.01500 D33 -3.04471 -0.00000 -0.00001 -0.00004 -0.00005 -3.04476 D34 1.11916 0.00000 -0.00001 -0.00002 -0.00003 1.11913 D35 -0.92510 -0.00000 -0.00001 -0.00007 -0.00008 -0.92518 D36 -0.95392 -0.00000 -0.00001 -0.00003 -0.00005 -0.95396 D37 -3.07323 0.00000 -0.00002 -0.00001 -0.00003 -3.07326 D38 1.16569 -0.00000 -0.00001 -0.00006 -0.00007 1.16562 D39 -0.04161 0.00000 0.00001 -0.00007 -0.00006 -0.04167 D40 -3.12749 0.00000 0.00001 -0.00009 -0.00008 -3.12757 D41 2.00535 0.00000 0.00001 -0.00009 -0.00009 2.00527 D42 -1.08053 0.00000 0.00001 -0.00012 -0.00011 -1.08063 D43 -2.17939 -0.00000 0.00001 -0.00012 -0.00011 -2.17949 D44 1.01791 -0.00000 0.00001 -0.00014 -0.00012 1.01779 D45 0.10026 0.00000 -0.00001 0.00013 0.00012 0.10038 D46 -3.03418 -0.00000 -0.00001 0.00007 0.00007 -3.03411 D47 -1.94725 0.00000 -0.00001 0.00017 0.00015 -1.94710 D48 1.20150 0.00000 -0.00001 0.00011 0.00010 1.20160 D49 2.23820 0.00000 -0.00002 0.00017 0.00015 2.23835 D50 -0.89624 0.00000 -0.00001 0.00011 0.00010 -0.89613 D51 -3.10978 -0.00000 0.00000 -0.00004 -0.00004 -3.10982 D52 -0.02704 -0.00000 0.00000 -0.00001 -0.00001 -0.02705 D53 -0.02171 -0.00000 0.00000 -0.00002 -0.00002 -0.02173 D54 3.06103 -0.00000 -0.00000 0.00001 0.00001 3.06104 D55 0.05270 0.00000 -0.00001 0.00007 0.00007 0.05277 D56 -3.12603 0.00000 -0.00001 0.00006 0.00006 -3.12597 D57 -3.03421 0.00000 -0.00000 0.00005 0.00005 -3.03416 D58 0.07025 -0.00000 -0.00001 0.00004 0.00004 0.07029 D59 3.13785 -0.00000 0.00000 -0.00003 -0.00003 3.13783 D60 -0.05391 0.00000 -0.00000 0.00000 0.00000 -0.05391 D61 0.05277 -0.00000 0.00001 -0.00006 -0.00005 0.05271 D62 -3.13900 0.00000 0.00000 -0.00003 -0.00002 -3.13902 D63 -3.10808 0.00000 -0.00000 0.00003 0.00003 -3.10805 D64 0.08500 0.00000 -0.00000 0.00004 0.00003 0.08504 D65 0.08442 -0.00000 -0.00000 0.00000 0.00000 0.08443 D66 -3.00568 -0.00000 0.00000 0.00001 0.00001 -3.00568 D67 -0.03649 0.00000 -0.00000 0.00002 0.00002 -0.03648 D68 3.05106 0.00000 -0.00000 0.00001 0.00001 3.05107 D69 3.06304 -0.00000 0.00000 -0.00005 -0.00005 3.06299 D70 -0.04058 -0.00000 0.00000 -0.00004 -0.00004 -0.04062 D71 0.08293 -0.00000 0.00001 -0.00011 -0.00010 0.08283 D72 -3.11795 -0.00000 0.00001 -0.00009 -0.00008 -3.11803 D73 -3.06572 -0.00000 0.00001 -0.00006 -0.00005 -3.06577 D74 0.01659 -0.00000 0.00001 -0.00003 -0.00003 0.01656 D75 0.00314 0.00000 -0.00001 0.00002 0.00001 0.00315 D76 3.13497 0.00000 -0.00000 0.00003 0.00003 3.13500 D77 -3.13209 -0.00000 -0.00001 -0.00002 -0.00002 -3.13211 D78 -0.00026 0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D79 -3.09238 -0.00000 -0.00003 -0.00018 -0.00021 -3.09259 D80 0.05002 -0.00000 -0.00003 -0.00017 -0.00020 0.04981 D81 0.05952 -0.00000 -0.00003 -0.00019 -0.00022 0.05930 D82 -3.08126 -0.00000 -0.00003 -0.00019 -0.00022 -3.08148 D83 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D84 0.00729 -0.00000 -0.00000 -0.00002 -0.00002 0.00727 D85 0.00220 -0.00000 -0.00000 -0.00001 -0.00001 0.00219 D86 -3.13510 -0.00000 -0.00000 -0.00002 -0.00003 -3.13513 D87 3.13884 -0.00000 -0.00000 0.00000 0.00000 3.13885 D88 -0.00151 -0.00000 -0.00000 0.00000 0.00000 -0.00151 D89 -0.00196 0.00000 0.00000 0.00001 0.00001 -0.00196 D90 3.14087 0.00000 0.00000 0.00001 0.00001 3.14088 D91 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D92 -3.14104 0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D93 3.13668 0.00000 0.00000 0.00002 0.00002 3.13670 D94 -0.00364 0.00000 0.00000 0.00002 0.00002 -0.00362 D95 -0.00102 -0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13930 0.00000 0.00000 0.00001 0.00001 3.13931 D98 -0.00201 0.00000 0.00000 0.00000 0.00001 -0.00200 D99 0.00125 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14065 0.00000 -0.00000 -0.00000 -0.00000 -3.14065 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000878 0.000006 NO RMS Displacement 0.000211 0.000004 NO Predicted change in Energy=-2.060370D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200640 5.357253 7.722632 2 9 0 -0.350515 7.418028 1.470523 3 9 0 2.952837 10.149375 4.814049 4 8 0 2.730177 5.925559 5.047780 5 1 0 1.785584 5.732336 4.979924 6 7 0 5.158031 6.088291 1.631630 7 7 0 4.906051 8.150103 2.525319 8 7 0 4.745991 7.199187 3.470844 9 7 0 1.882934 7.727829 8.746219 10 7 0 -0.105694 9.146766 15.942296 11 6 0 5.151575 7.433679 1.444269 12 6 0 4.894551 5.980050 2.920660 13 6 0 4.414430 7.548944 4.828220 14 6 0 2.914646 7.317018 5.135099 15 6 0 2.014427 8.094469 4.123333 16 6 0 1.193609 7.391101 3.236535 17 6 0 0.433504 8.105612 2.323281 18 6 0 0.416948 9.501141 2.307146 19 6 0 1.256606 10.199069 3.160517 20 6 0 2.045357 9.486265 4.024140 21 6 0 2.563037 7.842186 6.470918 22 6 0 2.206339 7.121765 7.593361 23 6 0 1.769269 5.504769 9.340413 24 6 0 1.643098 6.851463 9.725462 25 6 0 1.270638 7.321101 11.068288 26 6 0 1.070038 6.427824 12.128600 27 6 0 0.715982 6.893192 13.384798 28 6 0 0.558257 8.268913 13.595933 29 6 0 0.758564 9.171539 12.542516 30 6 0 1.111867 8.695825 11.291214 31 6 0 0.192146 8.753024 14.890337 32 1 0 5.339384 7.900417 0.486591 33 1 0 4.803820 5.067467 3.491660 34 1 0 1.168126 6.308354 3.199078 35 1 0 -0.299091 9.996264 1.650611 36 1 0 2.577206 8.920234 6.596027 37 1 0 1.618742 4.621724 9.947047 38 1 0 1.191653 5.359583 11.987028 39 1 0 0.562404 6.197529 14.202234 40 1 0 0.636069 10.236022 12.709804 41 1 0 1.268200 9.385577 10.469557 42 1 0 4.668388 8.597124 4.970303 43 1 0 4.999175 6.932028 5.514802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060032 0.000000 3 F 5.655978 5.436135 0.000000 4 O 2.785357 4.951252 4.236134 0.000000 5 H 2.799179 4.440763 4.571677 0.966538 0.000000 6 N 6.810351 5.669060 5.610979 4.194168 4.765625 7 N 6.490864 5.411101 3.612537 4.005725 4.648441 8 N 5.286703 5.479375 3.704486 2.858735 3.632215 9 N 2.601595 7.617087 4.740310 4.200529 4.263384 10 N 9.340368 14.576718 11.584374 11.709348 11.636531 11 C 7.241367 5.502175 4.854366 4.595964 5.169654 12 C 5.541115 5.628623 4.973776 3.035148 3.737326 13 C 4.252293 5.830607 2.983069 2.349531 3.199049 14 C 3.323523 4.909236 2.850751 1.406346 1.951941 15 C 4.525702 3.617724 2.362275 2.463954 2.523051 16 C 5.027496 2.346027 3.632012 2.790961 2.478173 17 C 6.311041 1.347091 4.089979 4.177348 3.810290 18 C 7.048465 2.372404 3.624293 5.064276 4.818796 19 C 6.719172 3.629478 2.369354 4.898578 4.851986 20 C 5.545421 4.066789 1.373750 3.767685 3.882395 21 C 2.805888 5.802814 2.867104 2.393056 2.697955 22 C 1.769250 6.641869 4.177111 2.860996 2.989582 23 C 1.680791 8.371930 6.592509 4.418949 4.366454 24 C 2.560243 8.511140 6.059176 4.890781 4.877794 25 C 3.989363 9.734199 7.067138 6.350142 6.313281 26 C 4.673001 10.797828 8.420067 7.290154 7.217983 27 C 6.051731 11.973421 9.437372 8.631290 8.551815 28 C 6.758021 12.189153 9.294710 9.125758 9.065106 29 C 6.313450 11.264719 8.093220 8.402066 8.371122 30 C 5.006623 10.010860 6.888807 7.019528 7.004894 31 C 8.181767 13.496966 10.540531 10.550454 10.482360 32 H 8.287320 5.794461 5.429577 5.613597 6.125367 33 H 4.976107 6.014757 5.567822 2.730902 3.430267 34 H 4.736371 2.554516 4.532854 2.450353 1.970904 35 H 8.039808 2.585029 4.539363 6.106378 5.797523 36 H 3.755779 6.090892 2.197119 3.374692 3.660758 37 H 2.414049 9.140501 7.660445 5.190191 5.092505 38 H 4.382139 10.826466 8.803154 7.130256 7.042102 39 H 6.736106 12.822617 10.462756 9.411547 9.314696 40 H 7.149975 11.629096 8.229087 9.037255 9.019734 41 H 4.964115 9.352759 5.950308 6.595814 6.614372 42 H 4.915471 6.231222 2.318839 3.301504 4.064193 43 H 3.896950 6.723956 3.876839 2.525756 3.471675 6 7 8 9 10 6 N 0.000000 7 N 2.261248 0.000000 8 N 2.187825 1.350510 0.000000 9 N 8.001982 6.929441 6.025458 0.000000 10 N 15.551728 14.357096 13.522908 7.599445 0.000000 11 C 1.358387 1.319929 2.080022 8.005561 15.516647 12 C 1.320128 2.205801 1.345759 6.786877 14.303620 13 C 3.592303 2.430316 1.440394 4.668103 12.104018 14 C 4.337839 3.386839 2.477389 3.778013 11.369518 15 C 4.485040 3.304275 2.947662 4.639266 12.053636 16 C 4.470981 3.855403 3.565270 5.562838 12.892127 17 C 5.183543 4.477329 4.553686 6.595278 13.669394 18 C 5.880624 4.693074 5.039226 6.837793 13.649765 19 C 5.870018 4.233225 4.612094 6.139982 12.897174 20 C 5.192213 3.495049 3.581940 5.041479 12.115475 21 C 5.764447 4.599161 3.765525 2.377522 9.926281 22 C 6.732221 5.833607 4.842621 1.342008 8.896676 23 C 8.440945 7.955043 6.795865 2.303906 7.769459 24 C 8.857048 8.010954 6.990644 1.335835 6.853884 25 C 10.280183 9.321255 8.355484 2.435640 5.383614 26 C 11.270020 10.483523 9.437392 3.713666 4.829003 27 C 12.590339 11.707467 10.706124 4.855390 3.506358 28 C 13.002215 11.894365 11.009035 5.056409 2.591694 29 C 12.161792 10.889868 10.103712 4.214307 3.507999 30 C 10.792509 9.567370 8.752427 2.829941 4.828909 31 C 14.406739 13.246814 12.391801 6.454454 1.162050 32 H 2.151233 2.099174 3.122435 8.955349 16.434144 33 H 2.151107 3.232168 2.132606 6.574153 13.991510 34 H 4.292396 4.221146 3.697101 5.770323 13.117500 35 H 6.712138 5.591684 6.048946 7.762388 14.318216 36 H 6.271029 4.752608 4.175213 2.554833 9.726357 37 H 9.155520 8.850870 7.639647 3.340610 7.706666 38 H 11.112941 10.540764 9.409722 4.072997 5.627612 39 H 13.384760 12.610716 11.561507 5.818395 3.488864 40 H 12.664034 11.238662 10.558040 4.853422 3.490802 41 H 10.203521 8.824470 8.115252 2.468992 5.647610 42 H 4.204847 2.496850 2.051494 4.771998 11.978256 43 H 3.976953 3.229457 2.076835 4.559201 11.819365 11 12 13 14 15 11 C 0.000000 12 C 2.087781 0.000000 13 C 3.465226 2.516094 0.000000 14 C 4.317370 3.257490 1.548328 0.000000 15 C 4.178005 3.769920 2.560171 1.561568 0.000000 16 C 4.345057 3.973387 3.596118 2.563591 1.398170 17 C 4.846065 4.977531 4.736283 3.832006 2.395753 18 C 5.237905 5.729171 5.113390 4.359611 2.798071 19 C 5.075793 5.576047 4.447050 3.867078 2.435293 20 C 4.529618 4.650712 3.164217 2.587572 1.395670 21 C 5.668739 4.637654 2.492409 1.477783 2.424000 22 C 6.825177 5.510365 3.564289 2.565711 3.608889 23 C 8.803964 7.155872 5.615640 4.720254 5.829629 24 C 9.012577 7.591879 5.670074 4.785917 5.750374 25 C 10.377673 9.017483 6.990979 6.156745 7.027356 26 C 11.481534 9.980659 8.107861 7.287133 8.231274 27 C 12.749229 11.304532 9.344707 8.548174 9.428879 28 C 13.017646 11.747501 9.605270 8.834273 9.585458 29 C 12.061915 10.948612 8.689565 7.934594 8.580205 30 C 10.717956 9.578638 7.347963 6.561164 7.249467 31 C 14.392128 13.155803 10.978328 10.229310 10.939962 32 H 1.081787 3.132153 4.452956 5.275257 4.931418 33 H 3.148286 1.080315 2.845302 3.366058 4.164428 34 H 4.495951 3.751205 3.838184 2.795695 2.181898 35 H 6.026540 6.687071 6.189011 5.445009 3.883754 36 H 5.947927 5.246245 2.894991 2.195104 2.666987 37 H 9.627317 7.870583 6.525862 5.665582 6.792067 38 H 11.451316 9.813025 8.150346 7.331384 8.366258 39 H 13.614486 12.086715 10.224312 9.433940 10.358136 40 H 12.456130 11.492401 9.144165 8.431408 8.956204 41 H 10.017301 9.040679 6.715405 5.953668 6.519077 42 H 3.744328 3.331855 1.087825 2.177486 2.830818 43 H 4.104159 2.765281 1.092660 2.153522 3.492302 16 17 18 19 20 16 C 0.000000 17 C 1.386477 0.000000 18 C 2.432948 1.395721 0.000000 19 C 2.809703 2.400213 1.385774 0.000000 20 C 2.394893 2.719779 2.366433 1.369694 0.000000 21 C 3.541193 4.669818 4.969390 4.268538 2.992944 22 C 4.481082 5.646649 6.066912 5.479224 4.284404 23 C 6.414590 7.601895 8.201623 7.777557 6.647654 24 C 6.526823 7.604491 7.972180 7.379319 6.293573 25 C 7.832445 8.819944 9.068571 8.415210 7.410004 26 C 8.944943 9.968171 10.311778 9.730551 8.717086 27 C 10.171691 11.131349 11.384428 10.759044 9.803733 28 C 10.415918 11.274525 11.356719 10.635370 9.762819 29 C 9.484752 10.279817 10.246373 9.451232 8.620767 30 C 8.160077 9.012900 9.046819 8.269761 7.369299 31 C 11.775774 12.586036 12.607415 11.866457 11.047455 32 H 5.000904 5.242442 5.486995 5.394697 5.087218 33 H 4.300928 5.449321 6.348636 6.247057 5.236261 34 H 1.083694 2.129983 3.399074 3.891912 3.398438 35 H 3.395612 2.136292 1.090365 2.177415 3.374933 36 H 3.941925 4.849270 4.837217 3.896425 2.686607 37 H 7.271943 8.465464 9.144458 8.791753 7.676366 38 H 8.983218 10.074894 10.557121 10.066387 9.009213 39 H 11.048511 12.031912 12.346179 11.764937 10.798543 40 H 9.906929 10.604694 10.430885 9.569499 8.831137 41 H 7.503340 8.288355 8.207493 7.354180 6.492881 42 H 4.066268 5.018222 5.097489 4.181126 2.926789 43 H 4.459101 5.692843 6.155177 5.497549 4.179862 21 22 23 24 25 21 C 0.000000 22 C 1.380622 0.000000 23 C 3.785180 2.420310 0.000000 24 C 3.524184 2.221746 1.406331 0.000000 25 C 4.803919 3.604218 2.556021 1.470534 0.000000 26 C 6.019870 4.726640 3.019096 2.506580 1.400872 27 C 7.218998 5.984493 4.403882 3.775186 2.420117 28 C 7.413978 6.329533 5.216942 4.262228 2.791921 29 C 6.472064 5.549033 4.971940 3.755123 2.420680 30 C 5.105864 4.165291 3.797451 2.476985 1.401703 31 C 8.794166 7.743632 6.621188 5.691848 4.221564 32 H 6.597246 7.805668 9.842511 10.005976 11.351767 33 H 4.647166 5.271717 6.603609 7.213396 8.658379 34 H 3.873416 4.587945 6.222790 6.566144 7.934774 35 H 6.005596 7.060892 9.142466 8.880601 9.915301 36 H 1.085376 2.089667 4.455314 3.865971 4.926000 37 H 4.831826 3.483578 1.081865 2.240855 2.943636 38 H 6.202539 4.841404 2.712801 2.746670 2.167458 39 H 8.153568 6.872695 5.057048 4.651561 3.403766 40 H 6.954664 6.192118 5.917912 4.623380 3.404998 41 H 4.477474 3.778551 4.072678 2.667576 2.149546 42 H 2.693377 3.888291 6.088138 5.900106 7.096363 43 H 2.770796 3.486595 5.206214 5.385109 6.700341 26 27 28 29 30 26 C 0.000000 27 C 1.385625 0.000000 28 C 2.409272 1.400736 0.000000 29 C 2.792188 2.429427 1.401622 0.000000 30 C 2.418013 2.790932 2.408415 1.384516 0.000000 31 C 3.715432 2.449495 1.429644 2.451172 3.715217 32 H 12.487282 13.738780 13.958861 12.959360 11.629465 33 H 9.507283 10.858999 11.417985 10.729655 9.361012 34 H 8.930860 10.212510 10.597656 9.780869 8.437171 35 H 11.153319 12.179925 12.099979 10.974170 9.829709 36 H 6.252442 7.325331 7.314305 6.223452 4.923654 37 H 2.884831 4.218136 5.266971 5.308219 4.319954 38 H 1.084423 2.128845 3.384370 3.876486 3.408963 39 H 2.147250 1.084313 2.158297 3.411433 3.875232 40 H 3.876660 3.411233 2.158888 1.084487 2.147320 41 H 3.397057 3.874992 3.394877 2.145391 1.084122 42 H 8.300313 9.451382 9.560460 8.541376 7.253448 43 H 7.709388 8.960139 9.317386 8.508053 7.182554 31 32 33 34 35 31 C 0.000000 32 H 15.319559 0.000000 33 H 12.836693 4.164478 0.000000 34 H 11.983926 5.224140 3.852749 0.000000 35 H 13.307039 6.126983 7.329543 4.260417 0.000000 36 H 8.632036 6.781951 5.425746 4.510730 5.821345 37 H 6.598404 10.681443 7.212172 6.970140 10.069489 38 H 4.576424 12.486776 9.236036 8.839049 11.426401 39 H 2.672289 14.623208 11.575104 11.020373 13.142137 40 H 2.674150 13.303501 11.360381 10.303570 11.101250 41 H 4.593617 10.883007 8.935196 7.895516 8.977925 42 H 10.884306 4.586862 3.829256 4.541755 6.136269 43 H 10.692250 5.131903 2.758234 4.519788 7.238311 36 37 38 39 40 36 H 0.000000 37 H 5.534002 0.000000 38 H 6.607639 2.210965 0.000000 39 H 8.326280 4.658930 2.450560 0.000000 40 H 6.548097 6.333941 4.960920 4.306065 0.000000 41 H 4.115128 4.805226 4.303163 4.959302 2.478215 42 H 2.668412 7.062020 8.473712 10.384879 8.879496 43 H 3.314807 6.034039 7.671996 9.782428 9.039973 41 42 43 41 H 0.000000 42 H 6.513427 0.000000 43 H 6.670058 1.782819 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167328 0.0585104 0.0553884 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6530912179 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000099 -0.000051 0.000010 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3364 2697. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3261 364. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 6 cycles NFock= 6 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 -0.000000582 0.000000855 -0.000003579 2 9 -0.000002591 -0.000000240 0.000000703 3 9 -0.000002238 0.000000018 -0.000001311 4 8 0.000002369 0.000002993 -0.000000118 5 1 -0.000003343 -0.000000602 0.000002124 6 7 -0.000003124 -0.000000688 -0.000000626 7 7 -0.000002864 0.000001789 0.000001454 8 7 -0.000000628 0.000002184 -0.000001933 9 7 -0.000001459 0.000000912 0.000005292 10 7 0.000002730 0.000000302 -0.000000987 11 6 -0.000000544 -0.000004728 0.000001956 12 6 0.000000237 -0.000000317 -0.000001480 13 6 0.000003494 0.000001349 -0.000001585 14 6 -0.000006436 -0.000005506 -0.000000495 15 6 -0.000001014 0.000003867 -0.000003430 16 6 -0.000001628 -0.000003283 0.000000764 17 6 0.000001115 0.000002244 0.000002850 18 6 -0.000002865 -0.000001151 -0.000000822 19 6 -0.000002513 -0.000002755 -0.000001935 20 6 0.000002502 -0.000000953 0.000002805 21 6 0.000001742 0.000001075 0.000002453 22 6 0.000003083 -0.000003189 -0.000003299 23 6 0.000001431 -0.000001799 0.000003527 24 6 0.000001330 0.000003345 -0.000004197 25 6 0.000001420 -0.000000266 -0.000000213 26 6 0.000000501 0.000001410 0.000002784 27 6 0.000002474 -0.000000234 -0.000001930 28 6 0.000001696 0.000001204 0.000000232 29 6 0.000001906 -0.000001194 -0.000000330 30 6 0.000001129 0.000001781 0.000001010 31 6 0.000002168 0.000001632 0.000002542 32 1 -0.000001933 -0.000000475 -0.000000660 33 1 -0.000000759 -0.000001121 -0.000001746 34 1 -0.000000492 -0.000000130 -0.000000834 35 1 -0.000000424 0.000000538 0.000000416 36 1 -0.000000922 -0.000000389 0.000000174 37 1 0.000000760 0.000000608 0.000000366 38 1 0.000001407 0.000000213 0.000000238 39 1 0.000001959 0.000000530 0.000001100 40 1 0.000001548 0.000001041 0.000000433 41 1 0.000001125 0.000000202 0.000000000 42 1 -0.000001424 0.000000145 -0.000000449 43 1 -0.000000341 -0.000001218 -0.000001267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006436 RMS 0.000002004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003987 RMS 0.000001050 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= -2.62D-09 DEPred=-2.06D-09 R= 1.27D+00 Trust test= 1.27D+00 RLast= 6.76D-04 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00062 0.00325 0.00368 0.00665 0.01136 Eigenvalues --- 0.01202 0.01489 0.01546 0.01704 0.01795 Eigenvalues --- 0.01820 0.01879 0.02036 0.02074 0.02077 Eigenvalues --- 0.02086 0.02138 0.02142 0.02152 0.02179 Eigenvalues --- 0.02182 0.02209 0.02214 0.02223 0.02256 Eigenvalues --- 0.02300 0.02338 0.02388 0.02465 0.02497 Eigenvalues --- 0.02534 0.02981 0.03724 0.04737 0.05063 Eigenvalues --- 0.05532 0.06259 0.06593 0.07224 0.07403 Eigenvalues --- 0.07751 0.08494 0.09450 0.11835 0.12832 Eigenvalues --- 0.15145 0.15673 0.15890 0.15983 0.16000 Eigenvalues --- 0.16003 0.16007 0.16013 0.16060 0.16111 Eigenvalues --- 0.16171 0.16681 0.19512 0.22008 0.22046 Eigenvalues --- 0.22407 0.23014 0.23571 0.23681 0.23809 Eigenvalues --- 0.23880 0.24049 0.24426 0.24933 0.24998 Eigenvalues --- 0.25084 0.25211 0.25410 0.25856 0.26294 Eigenvalues --- 0.27761 0.28218 0.32187 0.33251 0.34376 Eigenvalues --- 0.34741 0.34964 0.35101 0.35265 0.35323 Eigenvalues --- 0.35372 0.35444 0.35452 0.35531 0.35765 Eigenvalues --- 0.35826 0.35925 0.36452 0.38724 0.40001 Eigenvalues --- 0.40225 0.40999 0.41717 0.41860 0.42480 Eigenvalues --- 0.43275 0.44468 0.45185 0.45677 0.46276 Eigenvalues --- 0.46591 0.46711 0.46974 0.47450 0.48562 Eigenvalues --- 0.49275 0.51520 0.51634 0.52402 0.52550 Eigenvalues --- 0.54079 0.54453 0.55777 0.56060 0.57550 Eigenvalues --- 0.60858 0.68255 1.26984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-7.48792172D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.57732 -0.57732 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 0.00000 -0.00000 3.34340 R2 3.17624 0.00000 -0.00000 0.00000 0.00000 3.17624 R3 2.54563 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 -0.00001 0.00000 -0.00001 2.59601 R5 1.82649 0.00000 0.00000 0.00000 0.00001 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 0.00000 2.65761 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49430 0.00000 -0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 -0.00000 0.00000 -0.00000 2.54311 R12 2.72195 -0.00000 0.00000 -0.00000 -0.00000 2.72195 R13 2.53603 0.00000 0.00000 0.00000 0.00000 2.53603 R14 2.52436 -0.00000 0.00000 -0.00000 -0.00000 2.52436 R15 2.19596 -0.00000 -0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92592 0.00000 0.00001 0.00001 0.00002 2.92593 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 0.00000 2.06483 R21 2.95094 0.00000 -0.00002 0.00000 -0.00002 2.95092 R22 2.79261 0.00000 -0.00000 0.00000 0.00000 2.79261 R23 2.64216 0.00000 -0.00000 -0.00000 -0.00000 2.64216 R24 2.63743 -0.00000 0.00000 -0.00000 -0.00000 2.63743 R25 2.62006 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04789 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63753 -0.00000 -0.00001 -0.00000 -0.00001 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 -0.00000 0.00000 2.58835 R31 2.60900 -0.00000 -0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65758 0.00000 0.00001 0.00000 0.00001 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 0.00000 2.04443 R35 2.77891 0.00000 -0.00001 0.00000 -0.00000 2.77890 R36 2.64727 0.00000 -0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 -0.00000 0.00000 -0.00000 2.64883 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 0.00000 0.00000 -0.00000 0.00000 2.04926 R40 2.64701 0.00000 -0.00000 0.00000 -0.00000 2.64701 R41 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R42 2.64868 -0.00000 -0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 0.00000 0.00000 -0.00000 0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 0.00000 2.61636 R45 2.04938 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90747 -0.00000 -0.00001 -0.00000 -0.00001 1.90745 A3 1.78743 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 -0.00000 -0.00000 -0.00000 1.78573 A5 1.91617 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 -0.00000 0.00001 -0.00000 0.00000 2.11307 A7 2.25319 -0.00000 -0.00001 0.00000 -0.00001 2.25318 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 0.00000 -0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15148 A11 2.12136 -0.00000 0.00000 -0.00000 0.00000 2.12136 A12 1.92512 0.00000 -0.00000 0.00000 -0.00000 1.92512 A13 2.21695 -0.00000 0.00000 -0.00001 -0.00001 2.21695 A14 2.14111 0.00000 0.00000 0.00000 0.00001 2.14112 A15 1.95344 -0.00000 0.00000 -0.00000 0.00000 1.95344 A16 1.87897 0.00000 0.00000 0.00000 0.00000 1.87897 A17 1.90907 -0.00000 -0.00001 0.00000 -0.00001 1.90906 A18 1.92259 -0.00000 0.00000 -0.00001 -0.00001 1.92258 A19 1.88522 0.00000 0.00000 0.00000 0.00001 1.88522 A20 1.91454 0.00000 -0.00000 0.00000 0.00000 1.91455 A21 1.83688 0.00000 -0.00000 0.00000 -0.00000 1.83688 A22 1.95708 -0.00000 -0.00001 -0.00000 -0.00001 1.95708 A23 1.95684 -0.00000 0.00000 -0.00001 -0.00001 1.95684 A24 1.93416 -0.00000 -0.00001 -0.00001 -0.00001 1.93414 A25 1.93521 -0.00000 -0.00003 -0.00001 -0.00004 1.93517 A26 1.84583 0.00000 0.00004 0.00003 0.00007 1.84590 A27 2.09315 -0.00000 0.00000 -0.00001 -0.00000 2.09315 A28 2.12911 0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05963 0.00000 -0.00000 0.00000 -0.00000 2.05963 A30 2.07187 -0.00000 0.00000 -0.00000 0.00000 2.07188 A31 2.13927 0.00000 -0.00000 -0.00001 -0.00001 2.13926 A32 2.07058 -0.00000 0.00000 0.00001 0.00001 2.07059 A33 2.06349 -0.00000 -0.00000 0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12868 0.00000 0.00000 0.00000 0.00000 2.12868 A36 2.08204 -0.00000 -0.00000 -0.00001 -0.00001 2.08203 A37 2.05870 0.00000 0.00000 0.00001 0.00001 2.05871 A38 2.14123 -0.00000 -0.00000 0.00000 -0.00000 2.14123 A39 2.06588 0.00000 0.00001 0.00001 0.00001 2.06589 A40 2.04332 0.00000 -0.00000 0.00001 0.00000 2.04332 A41 2.08490 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-0.00000 -0.00005 -0.00001 -0.00005 -3.12763 D41 2.00527 0.00000 -0.00005 -0.00003 -0.00008 2.00519 D42 -1.08063 0.00000 -0.00006 -0.00001 -0.00007 -1.08070 D43 -2.17949 -0.00000 -0.00006 -0.00003 -0.00009 -2.17959 D44 1.01779 -0.00000 -0.00007 -0.00001 -0.00009 1.01770 D45 0.10038 -0.00000 0.00007 0.00008 0.00014 0.10052 D46 -3.03411 -0.00000 0.00004 0.00006 0.00010 -3.03401 D47 -1.94710 -0.00000 0.00009 0.00009 0.00018 -1.94692 D48 1.20160 -0.00000 0.00006 0.00007 0.00013 1.20173 D49 2.23835 0.00000 0.00009 0.00009 0.00018 2.23853 D50 -0.89613 0.00000 0.00006 0.00007 0.00013 -0.89600 D51 -3.10982 0.00000 -0.00002 0.00001 -0.00001 -3.10983 D52 -0.02705 -0.00000 -0.00001 0.00000 -0.00000 -0.02706 D53 -0.02173 -0.00000 -0.00001 -0.00001 -0.00002 -0.02175 D54 3.06104 -0.00000 0.00000 -0.00002 -0.00001 3.06103 D55 0.05277 -0.00000 0.00004 -0.00005 -0.00001 0.05276 D56 -3.12597 -0.00000 0.00003 -0.00002 0.00002 -3.12595 D57 -3.03416 -0.00000 0.00003 -0.00003 0.00000 -3.03416 D58 0.07029 -0.00000 0.00002 0.00000 0.00002 0.07031 D59 3.13783 0.00000 -0.00002 0.00001 -0.00000 3.13782 D60 -0.05391 0.00000 0.00000 0.00001 0.00001 -0.05390 D61 0.05271 0.00000 -0.00003 0.00002 -0.00001 0.05270 D62 -3.13902 0.00000 -0.00001 0.00002 0.00000 -3.13902 D63 -3.10805 -0.00000 0.00002 -0.00001 0.00001 -3.10804 D64 0.08504 -0.00000 0.00002 -0.00003 -0.00001 0.08503 D65 0.08443 -0.00000 0.00000 -0.00001 -0.00000 0.08442 D66 -3.00568 -0.00000 0.00000 -0.00002 -0.00002 -3.00570 D67 -0.03648 0.00000 0.00001 -0.00000 0.00001 -0.03647 D68 3.05107 0.00000 0.00001 0.00002 0.00002 3.05110 D69 3.06299 0.00000 -0.00003 0.00003 0.00001 3.06300 D70 -0.04062 0.00000 -0.00002 0.00000 -0.00002 -0.04063 D71 0.08283 -0.00000 -0.00006 -0.00002 -0.00008 0.08275 D72 -3.11803 -0.00000 -0.00004 -0.00002 -0.00007 -3.11810 D73 -3.06577 -0.00000 -0.00003 -0.00001 -0.00004 -3.06580 D74 0.01656 -0.00000 -0.00002 -0.00001 -0.00002 0.01654 D75 0.00315 -0.00000 0.00001 -0.00001 -0.00000 0.00315 D76 3.13500 -0.00000 0.00002 -0.00002 0.00000 3.13500 D77 -3.13211 0.00000 -0.00001 0.00002 0.00000 -3.13211 D78 -0.00026 0.00000 -0.00000 0.00001 0.00001 -0.00025 D79 -3.09259 -0.00000 -0.00012 0.00006 -0.00006 -3.09265 D80 0.04981 -0.00000 -0.00012 0.00006 -0.00006 0.04975 D81 0.05930 -0.00000 -0.00013 0.00006 -0.00007 0.05923 D82 -3.08148 -0.00000 -0.00013 0.00006 -0.00007 -3.08155 D83 -3.13859 0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D84 0.00727 -0.00000 -0.00001 0.00000 -0.00001 0.00726 D85 0.00219 -0.00000 -0.00000 0.00000 -0.00000 0.00218 D86 -3.13513 -0.00000 -0.00002 0.00001 -0.00001 -3.13514 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00151 -0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 D91 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14104 D93 3.13670 0.00000 0.00001 -0.00001 0.00001 3.13671 D94 -0.00362 0.00000 0.00001 -0.00000 0.00001 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13931 -0.00000 0.00000 -0.00000 0.00000 3.13931 D98 -0.00200 -0.00000 0.00000 -0.00000 0.00000 -0.00200 D99 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 -0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 -0.00000 0.00000 0.00000 3.14059 D105 -3.14065 0.00000 -0.00000 0.00000 0.00000 -3.14065 D106 -0.00032 0.00000 -0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000853 0.000006 NO RMS Displacement 0.000177 0.000004 NO Predicted change in Energy=-1.032345D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200596 5.357261 7.722644 2 9 0 -0.350208 7.418014 1.470072 3 9 0 2.952625 10.149398 4.814082 4 8 0 2.729952 5.925574 5.047770 5 1 0 1.785346 5.732375 4.979984 6 7 0 5.158085 6.088338 1.631766 7 7 0 4.906005 8.150132 2.525475 8 7 0 4.745928 7.199197 3.470976 9 7 0 1.882818 7.727830 8.746233 10 7 0 -0.105461 9.146740 15.942407 11 6 0 5.151600 7.433729 1.444428 12 6 0 4.894549 5.980072 2.920784 13 6 0 4.414271 7.548917 4.828338 14 6 0 2.914445 7.317031 5.135090 15 6 0 2.014358 8.094476 4.123216 16 6 0 1.193681 7.391102 3.236294 17 6 0 0.433673 8.105608 2.322952 18 6 0 0.417081 9.501132 2.306830 19 6 0 1.256610 10.199062 3.160325 20 6 0 2.045275 9.486274 4.024040 21 6 0 2.562798 7.842204 6.470898 22 6 0 2.206200 7.121772 7.593363 23 6 0 1.769306 5.504767 9.340448 24 6 0 1.643082 6.851460 9.725494 25 6 0 1.270673 7.321092 11.068334 26 6 0 1.070106 6.427811 12.128648 27 6 0 0.716101 6.893173 13.384862 28 6 0 0.558391 8.268892 13.596012 29 6 0 0.758661 9.171522 12.542593 30 6 0 1.111916 8.695815 11.291274 31 6 0 0.192331 8.753000 14.890433 32 1 0 5.339443 7.900484 0.486764 33 1 0 4.803815 5.067476 3.491763 34 1 0 1.168240 6.308354 3.198826 35 1 0 -0.298871 9.996253 1.650199 36 1 0 2.576885 8.920255 6.595996 37 1 0 1.618857 4.621718 9.947096 38 1 0 1.191702 5.359568 11.987062 39 1 0 0.562549 6.197506 14.202300 40 1 0 0.636177 10.236005 12.709892 41 1 0 1.268221 9.385573 10.469615 42 1 0 4.668250 8.597085 4.970482 43 1 0 4.998944 6.931952 5.514939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060309 0.000000 3 F 5.655957 5.436135 0.000000 4 O 2.785345 4.951231 4.236139 0.000000 5 H 2.799165 4.440885 4.571669 0.966541 0.000000 6 N 6.810287 5.668816 5.611006 4.194211 4.765778 7 N 6.490758 5.410882 3.612544 4.005725 4.648514 8 N 5.286599 5.479243 3.704531 2.858768 3.632316 9 N 2.601599 7.617408 4.740283 4.200522 4.263328 10 N 9.340372 14.577273 11.584336 11.709338 11.636483 11 C 7.241281 5.501890 4.854371 4.595975 5.169762 12 C 5.541041 5.628474 4.973823 3.035213 3.737487 13 C 4.252143 5.830553 2.983138 2.349536 3.199073 14 C 3.323510 4.909227 2.850755 1.406348 1.951937 15 C 4.525805 3.617727 2.362275 2.463942 2.523098 16 C 5.027696 2.346030 3.632010 2.790940 2.478286 17 C 6.311268 1.347093 4.089978 4.177329 3.810391 18 C 7.048662 2.372399 3.624299 5.064261 4.818862 19 C 6.719293 3.629470 2.369355 4.898559 4.852012 20 C 5.545498 4.066792 1.373748 3.767677 3.882416 21 C 2.805887 5.802913 2.867080 2.393053 2.697894 22 C 1.769250 6.642114 4.177089 2.860988 2.989531 23 C 1.680791 8.372317 6.592483 4.418937 4.366430 24 C 2.560246 8.511532 6.059147 4.890772 4.877750 25 C 3.989365 9.734644 7.067103 6.350130 6.313233 26 C 4.673003 10.798289 8.420034 7.290141 7.217935 27 C 6.051732 11.973918 9.437336 8.631277 8.551766 28 C 6.758023 12.189666 9.294673 9.125746 9.065057 29 C 6.313452 11.265217 8.093183 8.402056 8.371073 30 C 5.006624 10.011324 6.888769 7.019517 7.004846 31 C 8.181771 13.497505 10.540494 10.550445 10.482312 32 H 8.287237 5.794117 5.429566 5.613598 6.125466 33 H 4.976051 6.014667 5.567887 2.731007 3.430460 34 H 4.736589 2.554529 4.532846 2.450319 1.971066 35 H 8.040035 2.585033 4.539365 6.106364 5.797593 36 H 3.755776 6.090952 2.197087 3.374692 3.660684 37 H 2.414049 9.140921 7.660419 5.190180 5.092492 38 H 4.382138 10.826901 8.803122 7.130242 7.042055 39 H 6.736108 12.823120 10.462722 9.411535 9.314649 40 H 7.149978 11.629600 8.229049 9.037246 9.019686 41 H 4.964118 9.353202 5.950269 6.595806 6.614327 42 H 4.915300 6.231212 2.318945 3.301506 4.064209 43 H 3.896712 6.723885 3.876929 2.525741 3.471653 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187825 1.350509 0.000000 9 N 8.001933 6.929345 6.025378 0.000000 10 N 15.551629 14.356953 13.522776 7.599440 0.000000 11 C 1.358387 1.319929 2.080018 8.005485 15.516523 12 C 1.320129 2.205801 1.345758 6.786828 14.303515 13 C 3.592300 2.430317 1.440392 4.667993 12.103865 14 C 4.337843 3.386807 2.477396 3.778011 11.369511 15 C 4.484968 3.304164 2.947612 4.639398 12.053803 16 C 4.470817 3.855223 3.565160 5.563068 12.892453 17 C 5.183356 4.477136 4.553579 6.595549 13.669827 18 C 5.880476 4.692914 5.039152 6.838047 13.650186 19 C 5.869928 4.233111 4.612053 6.140154 12.897451 20 C 5.192161 3.494961 3.581917 5.041589 12.115627 21 C 5.764439 4.599109 3.765507 2.377520 9.926273 22 C 6.732180 5.833521 4.842549 1.342010 8.896674 23 C 8.440862 7.954917 6.795740 2.303907 7.769464 24 C 8.856976 8.010836 6.990534 1.335833 6.853884 25 C 10.280100 9.321126 8.355364 2.435634 5.383616 26 C 11.269931 10.483389 9.437266 3.713662 4.829005 27 C 12.590244 11.707328 10.705993 4.855385 3.506361 28 C 13.002122 11.894227 11.008908 5.056403 2.591696 29 C 12.161706 10.889736 10.103593 4.214300 3.507999 30 C 10.792428 9.567242 8.752312 2.829933 4.828910 31 C 14.406644 13.246674 12.391673 6.454450 1.162050 32 H 2.151231 2.099174 3.122432 8.955271 16.434020 33 H 2.151105 3.232170 2.132609 6.574128 13.991423 34 H 4.292196 4.220952 3.696961 5.770551 13.117836 35 H 6.711967 5.591512 6.048863 7.762680 14.318739 36 H 6.271039 4.752582 4.175229 2.554823 9.726339 37 H 9.155426 8.850735 7.639510 3.340611 7.706675 38 H 11.112850 10.540632 9.409595 4.072994 5.627615 39 H 13.384662 12.610575 11.561373 5.818391 3.488867 40 H 12.663951 11.238534 10.557926 4.853416 3.490799 41 H 10.203449 8.824350 8.115148 2.468985 5.647609 42 H 4.204851 2.496869 2.051497 4.771847 11.978045 43 H 3.976939 3.229473 2.076829 4.559048 11.819151 11 12 13 14 15 11 C 0.000000 12 C 2.087779 0.000000 13 C 3.465223 2.516088 0.000000 14 C 4.317345 3.257517 1.548336 0.000000 15 C 4.177892 3.769887 2.560159 1.561559 0.000000 16 C 4.344851 3.973283 3.596069 2.563580 1.398170 17 C 4.845829 4.977421 4.736245 3.831997 2.395754 18 C 5.237706 5.729095 5.113381 4.359607 2.798076 19 C 5.075659 5.576007 4.447062 3.867068 2.435287 20 C 4.529526 4.650698 3.164236 2.587567 1.395670 21 C 5.668699 4.637661 2.492383 1.477784 2.424054 22 C 6.825108 5.510326 3.564182 2.565706 3.609000 23 C 8.803860 7.155777 5.615472 4.720242 5.829765 24 C 9.012480 7.591800 5.669927 4.785909 5.750517 25 C 10.377565 9.017393 6.990827 6.156735 7.027507 26 C 11.481421 9.980561 8.107703 7.287123 8.231423 27 C 12.749111 11.304429 9.344547 8.548165 9.429034 28 C 13.017529 11.747402 9.605117 8.834265 9.585620 29 C 12.061804 10.948522 8.689422 7.934586 8.580368 30 C 10.717849 9.578553 7.347821 6.561156 7.249625 31 C 14.392008 13.155702 10.978177 10.229303 10.940128 32 H 1.081788 3.132150 4.452954 5.275221 4.931288 33 H 3.148283 1.080315 2.845299 3.366117 4.164437 34 H 4.495724 3.751061 3.838101 2.795672 2.181890 35 H 6.026318 6.686980 6.189001 5.445006 3.883761 36 H 5.947905 5.246277 2.895025 2.195113 2.667018 37 H 9.627204 7.870473 6.525682 5.665569 6.792205 38 H 11.451204 9.812925 8.150186 7.331373 8.366395 39 H 13.614365 12.086608 10.224149 9.433931 10.358290 40 H 12.456022 11.492316 9.144032 8.431402 8.956368 41 H 10.017202 9.040605 6.715277 5.953661 6.519235 42 H 3.744340 3.331850 1.087827 2.177491 2.830834 43 H 4.104162 2.765251 1.092661 2.153533 3.492293 16 17 18 19 20 16 C 0.000000 17 C 1.386479 0.000000 18 C 2.432949 1.395716 0.000000 19 C 2.809693 2.400202 1.385774 0.000000 20 C 2.394892 2.719780 2.366442 1.369694 0.000000 21 C 3.541277 4.669904 4.969467 4.268583 2.992977 22 C 4.481271 5.646859 6.067102 5.479349 4.284487 23 C 6.414851 7.602207 8.201904 7.777737 6.647763 24 C 6.527089 7.604813 7.972478 7.379515 6.293693 25 C 7.832732 8.820303 9.068911 8.415433 7.410135 26 C 8.945231 9.968537 10.312121 9.730773 8.717214 27 C 10.171994 11.131739 11.384799 10.759285 9.803870 28 C 10.416231 11.274932 11.357112 10.635630 9.762965 29 C 9.485059 10.280217 10.246763 9.451494 8.620915 30 C 8.160372 9.013277 9.047185 8.270008 7.369442 31 C 11.776096 12.586459 12.607826 11.866728 11.047606 32 H 5.000672 5.242159 5.486744 5.394526 5.087101 33 H 4.300881 5.449267 6.348607 6.247055 5.236282 34 H 1.083694 2.129991 3.399077 3.891902 3.398433 35 H 3.395618 2.136295 1.090366 2.177415 3.374940 36 H 3.941975 4.849321 4.837263 3.896448 2.686623 37 H 7.272217 8.465798 9.144759 8.791943 7.676479 38 H 8.983489 10.075235 10.557437 10.066589 9.009329 39 H 11.048814 12.032305 12.346550 11.765177 10.798678 40 H 9.907237 10.605099 10.431286 9.569772 8.831289 41 H 7.503627 8.288721 8.207853 7.354429 6.493026 42 H 4.066256 5.018227 5.097527 4.181182 2.926843 43 H 4.459044 5.692797 6.155169 5.497570 4.179892 21 22 23 24 25 21 C 0.000000 22 C 1.380620 0.000000 23 C 3.785177 2.420308 0.000000 24 C 3.524180 2.221745 1.406334 0.000000 25 C 4.803911 3.604214 2.556025 1.470531 0.000000 26 C 6.019865 4.726637 3.019097 2.506578 1.400873 27 C 7.218992 5.984489 4.403884 3.775184 2.420117 28 C 7.413970 6.329530 5.216946 4.262227 2.791921 29 C 6.472054 5.549029 4.971944 3.755122 2.420679 30 C 5.105853 4.165287 3.797456 2.476984 1.401702 31 C 8.794160 7.743630 6.621194 5.691848 4.221567 32 H 6.597197 7.805597 9.842411 10.005881 11.351661 33 H 4.647206 5.271704 6.603529 7.213337 8.658309 34 H 3.873492 4.588134 6.223067 6.566417 7.935067 35 H 6.005682 7.061107 9.142797 8.880951 9.915706 36 H 1.085376 2.089662 4.455307 3.865961 4.925984 37 H 4.831823 3.483576 1.081865 2.240858 2.943642 38 H 6.202536 4.841401 2.712798 2.746667 2.167458 39 H 8.153564 6.872692 5.057049 4.651559 3.403767 40 H 6.954653 6.192114 5.917917 4.623379 3.404998 41 H 4.477461 3.778548 4.072685 2.667577 2.149547 42 H 2.693329 3.888154 6.087932 5.899914 7.096160 43 H 2.770780 3.486444 5.205952 5.384892 6.700122 26 27 28 29 30 26 C 0.000000 27 C 1.385624 0.000000 28 C 2.409271 1.400736 0.000000 29 C 2.792186 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384516 0.000000 31 C 3.715434 2.449498 1.429646 2.451172 3.715219 32 H 12.487172 13.738664 13.958744 12.959248 11.629358 33 H 9.507202 10.858913 11.417904 10.729585 9.360948 34 H 8.931160 10.212824 10.597976 9.781180 8.437468 35 H 11.153734 12.180378 12.100460 10.974644 9.830147 36 H 6.252431 7.325318 7.314288 6.223430 4.923631 37 H 2.884834 4.218140 5.266977 5.308226 4.319962 38 H 1.084423 2.128845 3.384371 3.876485 3.408963 39 H 2.147251 1.084313 2.158296 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147321 41 H 3.397057 3.874992 3.394877 2.145392 1.084122 42 H 8.300104 9.451169 9.560252 8.541179 7.253253 43 H 7.709155 8.959907 9.317170 8.507855 7.182356 31 32 33 34 35 31 C 0.000000 32 H 15.319440 0.000000 33 H 12.836611 4.164474 0.000000 34 H 11.984256 5.223896 3.852662 0.000000 35 H 13.307546 6.126697 7.329502 4.260429 0.000000 36 H 8.632020 6.781915 5.425808 4.510773 5.821396 37 H 6.598413 10.681336 7.212073 6.970435 10.069847 38 H 4.576427 12.486667 9.235951 8.839335 11.426784 39 H 2.672291 14.623090 11.575012 11.020689 13.142594 40 H 2.674148 13.303391 11.360317 10.303878 11.101739 41 H 4.593618 10.882906 8.935145 7.895799 8.978352 42 H 10.884099 4.586881 3.829246 4.541709 6.136305 43 H 10.692037 5.131913 2.758186 4.519684 7.238301 36 37 38 39 40 36 H 0.000000 37 H 5.533996 0.000000 38 H 6.607633 2.210960 0.000000 39 H 8.326269 4.658932 2.450561 0.000000 40 H 6.548073 6.333949 4.960920 4.306063 0.000000 41 H 4.115100 4.805235 4.303163 4.959302 2.478216 42 H 2.668435 7.061801 8.473505 10.384663 8.879309 43 H 3.314876 6.033754 7.671757 9.782190 9.039792 41 42 43 41 H 0.000000 42 H 6.513246 0.000000 43 H 6.669885 1.782823 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167435 0.0585094 0.0553876 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6526787197 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000008 0.000007 -0.000022 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3224 1113. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2920 855. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000196 0.000000578 -0.000002372 2 9 -0.000002498 -0.000000344 0.000001350 3 9 -0.000000652 0.000000742 -0.000000918 4 8 0.000000051 0.000002261 -0.000000205 5 1 -0.000001106 -0.000000548 0.000001067 6 7 -0.000002747 -0.000000097 0.000000804 7 7 -0.000002437 0.000000651 0.000000910 8 7 -0.000000434 0.000001497 -0.000000080 9 7 -0.000001036 0.000000137 0.000004008 10 7 0.000002098 0.000000781 0.000000268 11 6 -0.000000167 -0.000003809 -0.000000341 12 6 -0.000000864 -0.000001242 -0.000002865 13 6 0.000002960 0.000001701 -0.000002896 14 6 -0.000001980 -0.000005782 0.000000656 15 6 -0.000002716 0.000005888 -0.000004588 16 6 -0.000001359 -0.000002837 0.000001147 17 6 0.000000427 -0.000000489 0.000001700 18 6 -0.000002100 0.000000996 -0.000000631 19 6 -0.000001143 -0.000001930 -0.000001262 20 6 -0.000000877 -0.000002719 0.000002813 21 6 0.000000464 0.000001363 0.000003635 22 6 0.000001985 -0.000001812 -0.000004114 23 6 0.000000592 -0.000000691 0.000004123 24 6 0.000001693 0.000001746 -0.000004880 25 6 0.000001052 -0.000001090 0.000001078 26 6 0.000000711 0.000000993 0.000002707 27 6 0.000002272 -0.000001300 -0.000001265 28 6 0.000001056 0.000001970 0.000001521 29 6 0.000001995 -0.000000330 -0.000001030 30 6 0.000000866 0.000002621 0.000001522 31 6 0.000003447 0.000000503 0.000000018 32 1 -0.000001994 -0.000000318 -0.000000408 33 1 -0.000000724 -0.000000688 -0.000001299 34 1 -0.000000302 0.000000094 -0.000000429 35 1 -0.000000298 0.000000031 0.000000505 36 1 -0.000000232 -0.000000709 -0.000000502 37 1 0.000000938 0.000000760 0.000000365 38 1 0.000001384 0.000000678 0.000000507 39 1 0.000001985 0.000000739 0.000000718 40 1 0.000001660 0.000000749 0.000000281 41 1 0.000001116 0.000000019 0.000000178 42 1 -0.000001628 -0.000000371 -0.000000809 43 1 -0.000001264 -0.000000393 -0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005888 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003316 RMS 0.000000791 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= -1.14D-09 DEPred=-1.03D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 5.80D-04 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00061 0.00246 0.00414 0.00640 0.01148 Eigenvalues --- 0.01208 0.01494 0.01551 0.01700 0.01795 Eigenvalues --- 0.01820 0.01882 0.02035 0.02075 0.02077 Eigenvalues --- 0.02109 0.02138 0.02143 0.02150 0.02179 Eigenvalues --- 0.02182 0.02209 0.02214 0.02225 0.02235 Eigenvalues --- 0.02307 0.02353 0.02399 0.02486 0.02496 Eigenvalues --- 0.02549 0.03065 0.03707 0.04746 0.05053 Eigenvalues --- 0.05513 0.06243 0.06631 0.07182 0.07333 Eigenvalues --- 0.07715 0.08494 0.09500 0.11529 0.12696 Eigenvalues --- 0.14788 0.15725 0.15903 0.15962 0.15990 Eigenvalues --- 0.16003 0.16007 0.16014 0.16022 0.16072 Eigenvalues --- 0.16242 0.16598 0.19453 0.21974 0.22080 Eigenvalues --- 0.22403 0.23004 0.23361 0.23646 0.23797 Eigenvalues --- 0.23871 0.23994 0.24361 0.24935 0.24974 Eigenvalues --- 0.25104 0.25230 0.25436 0.25866 0.26677 Eigenvalues --- 0.27758 0.28222 0.32241 0.32941 0.34377 Eigenvalues --- 0.34659 0.34888 0.34974 0.35244 0.35325 Eigenvalues --- 0.35369 0.35391 0.35447 0.35530 0.35784 Eigenvalues --- 0.35847 0.35902 0.36492 0.38377 0.40193 Eigenvalues --- 0.40296 0.40880 0.41481 0.41859 0.42480 Eigenvalues --- 0.43268 0.44439 0.45380 0.45672 0.46568 Eigenvalues --- 0.46699 0.46731 0.47204 0.47449 0.48920 Eigenvalues --- 0.49316 0.51137 0.51723 0.52379 0.52839 Eigenvalues --- 0.53871 0.54467 0.55518 0.57037 0.57515 Eigenvalues --- 0.60856 0.66250 1.27111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.45102553D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.05510267D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00057970 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 0.00001 0.00001 3.34340 R2 3.17624 0.00000 0.00000 0.00001 0.00001 3.17624 R3 2.54564 0.00000 0.00001 -0.00000 0.00001 2.54565 R4 2.59601 0.00000 -0.00001 0.00001 -0.00000 2.59600 R5 1.82650 0.00000 0.00001 -0.00000 0.00001 1.82651 R6 2.65761 -0.00000 0.00001 0.00000 0.00001 2.65762 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54311 0.00000 -0.00000 0.00000 0.00000 2.54312 R12 2.72195 -0.00000 -0.00000 -0.00000 -0.00001 2.72194 R13 2.53603 0.00000 0.00001 -0.00000 0.00000 2.53604 R14 2.52436 -0.00000 -0.00001 0.00000 -0.00000 2.52436 R15 2.19596 -0.00000 -0.00000 0.00000 -0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92593 0.00000 0.00003 0.00000 0.00003 2.92596 R19 2.05569 -0.00000 0.00001 -0.00000 0.00000 2.05570 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95092 0.00000 -0.00003 0.00000 -0.00003 2.95089 R22 2.79261 0.00000 0.00000 0.00001 0.00001 2.79262 R23 2.64216 -0.00000 -0.00000 -0.00000 -0.00001 2.64215 R24 2.63743 -0.00000 -0.00000 -0.00001 -0.00001 2.63743 R25 2.62007 -0.00000 0.00001 -0.00000 0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 -0.00002 0.00001 -0.00001 2.63751 R28 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 -0.00000 -0.00000 2.58834 R31 2.60899 -0.00000 -0.00001 0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 -0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 0.00001 -0.00000 0.00001 2.65760 R34 2.04443 -0.00000 0.00000 -0.00000 0.00000 2.04443 R35 2.77890 0.00000 -0.00001 0.00001 0.00000 2.77890 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64883 0.00000 -0.00000 0.00000 0.00000 2.64883 R38 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 0.00000 -0.00000 0.00000 -0.00000 2.64701 R41 2.04905 0.00000 0.00000 -0.00000 0.00000 2.04906 R42 2.64868 0.00000 -0.00000 0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00001 -0.00001 0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 -0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 -0.00002 -0.00000 -0.00003 1.90743 A3 1.78742 -0.00000 -0.00001 0.00001 0.00000 1.78742 A4 1.78573 -0.00000 -0.00001 0.00001 0.00000 1.78573 A5 1.91618 0.00000 0.00001 -0.00001 -0.00000 1.91618 A6 2.11307 -0.00000 0.00001 0.00001 0.00001 2.11308 A7 2.25318 0.00000 -0.00001 -0.00000 -0.00001 2.25316 A8 1.95705 -0.00000 -0.00000 0.00001 0.00001 1.95706 A9 2.01031 0.00000 0.00001 -0.00001 -0.00000 2.01031 A10 2.15148 -0.00000 -0.00001 0.00001 -0.00000 2.15148 A11 2.12136 -0.00000 0.00000 0.00000 0.00000 2.12137 A12 1.92512 0.00000 -0.00000 -0.00000 -0.00000 1.92512 A13 2.21695 -0.00000 -0.00001 0.00000 -0.00001 2.21694 A14 2.14112 0.00000 0.00001 -0.00000 0.00001 2.14113 A15 1.95344 0.00000 0.00000 0.00001 0.00001 1.95345 A16 1.87897 0.00000 0.00001 0.00001 0.00002 1.87899 A17 1.90906 -0.00000 -0.00001 -0.00001 -0.00002 1.90904 A18 1.92258 -0.00000 -0.00001 0.00001 -0.00000 1.92258 A19 1.88522 -0.00000 0.00001 -0.00003 -0.00002 1.88521 A20 1.91455 0.00000 0.00001 0.00000 0.00001 1.91456 A21 1.83688 0.00000 -0.00001 -0.00002 -0.00003 1.83685 A22 1.95708 0.00000 -0.00001 -0.00001 -0.00002 1.95705 A23 1.95684 -0.00000 -0.00001 0.00001 -0.00000 1.95683 A24 1.93414 -0.00000 -0.00003 -0.00000 -0.00003 1.93411 A25 1.93517 -0.00000 -0.00008 0.00001 -0.00007 1.93509 A26 1.84590 0.00000 0.00013 0.00002 0.00015 1.84605 A27 2.09315 -0.00000 -0.00001 -0.00001 -0.00002 2.09312 A28 2.12912 0.00000 0.00001 0.00000 0.00001 2.12913 A29 2.05963 0.00000 -0.00000 0.00001 0.00001 2.05964 A30 2.07188 -0.00000 0.00000 -0.00000 0.00000 2.07188 A31 2.13926 0.00000 -0.00002 -0.00002 -0.00005 2.13922 A32 2.07059 0.00000 0.00002 0.00002 0.00005 2.07064 A33 2.06349 -0.00000 -0.00000 0.00000 0.00000 2.06349 A34 2.08993 -0.00000 -0.00001 0.00000 -0.00001 2.08992 A35 2.12868 0.00000 0.00001 -0.00000 0.00001 2.12869 A36 2.08203 -0.00000 -0.00002 -0.00000 -0.00002 2.08201 A37 2.05871 0.00000 0.00002 -0.00000 0.00002 2.05873 A38 2.14123 -0.00000 -0.00000 0.00000 0.00000 2.14123 A39 2.06589 0.00000 0.00003 0.00001 0.00003 2.06592 A40 2.04332 0.00000 0.00001 0.00000 0.00001 2.04333 A41 2.08490 -0.00000 0.00001 -0.00000 0.00001 2.08492 A42 2.15437 -0.00000 -0.00002 -0.00001 -0.00002 2.15435 A43 2.22802 -0.00000 -0.00001 0.00000 -0.00001 2.22801 A44 2.04213 0.00000 0.00003 -0.00001 0.00002 2.04215 A45 2.01301 0.00000 -0.00001 0.00000 -0.00001 2.01300 A46 1.96802 -0.00000 0.00000 -0.00001 -0.00001 1.96801 A47 2.19032 0.00000 0.00000 0.00000 0.00001 2.19032 A48 2.12353 0.00000 -0.00000 0.00001 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 0.00000 -0.00000 -0.00001 -0.00001 2.09875 A51 2.23395 0.00000 0.00000 0.00001 0.00001 2.23396 A52 1.99479 0.00000 0.00000 -0.00000 -0.00000 1.99479 A53 2.10058 0.00000 -0.00001 -0.00001 -0.00001 2.10057 A54 2.18777 -0.00000 0.00001 0.00001 0.00002 2.18778 A55 2.12208 0.00000 -0.00000 0.00001 0.00001 2.12210 A56 2.07960 -0.00000 0.00000 -0.00001 -0.00000 2.07960 A57 2.08150 -0.00000 -0.00000 -0.00001 -0.00001 2.08149 A58 2.10438 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 -0.00000 -0.00000 0.00001 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00001 -0.00001 2.06900 A61 2.08895 -0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 -0.00000 0.00000 2.09922 A63 2.09501 -0.00000 -0.00000 0.00000 -0.00000 2.09501 A64 2.09799 -0.00000 -0.00000 -0.00000 -0.00000 2.09798 A65 2.09196 0.00000 0.00000 -0.00000 0.00000 2.09196 A66 2.09324 0.00000 -0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08801 A68 2.09443 -0.00000 -0.00000 0.00000 -0.00000 2.09443 A69 2.10075 -0.00000 -0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 0.00000 -0.00000 0.00000 0.00000 2.10555 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 0.00000 -0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14131 -0.00000 0.00001 -0.00002 -0.00000 3.14131 D1 -0.00617 -0.00000 -0.00002 -0.00001 -0.00003 -0.00620 D2 3.08074 -0.00000 0.00001 -0.00002 -0.00002 3.08072 D3 0.00168 0.00000 0.00001 0.00002 0.00004 0.00171 D4 3.13749 0.00000 0.00000 0.00007 0.00007 3.13756 D5 -2.86432 -0.00000 -0.00033 -0.00025 -0.00059 -2.86490 D6 -0.76006 -0.00000 -0.00038 -0.00027 -0.00065 -0.76071 D7 1.31350 0.00000 -0.00022 -0.00026 -0.00048 1.31302 D8 0.00214 -0.00000 -0.00001 0.00002 0.00001 0.00215 D9 3.13611 0.00000 -0.00001 0.00002 0.00001 3.13612 D10 -0.00503 0.00000 0.00001 -0.00004 -0.00004 -0.00506 D11 3.13805 0.00000 -0.00001 0.00001 -0.00000 3.13805 D12 -0.00465 -0.00000 0.00000 -0.00004 -0.00004 -0.00469 D13 -3.10796 -0.00000 0.00004 -0.00002 0.00001 -3.10795 D14 0.00154 0.00000 0.00000 0.00002 0.00002 0.00156 D15 -3.13258 -0.00000 0.00000 0.00002 0.00002 -3.13256 D16 0.00642 0.00000 -0.00001 0.00006 0.00005 0.00647 D17 -3.13658 0.00000 0.00001 0.00001 0.00002 -3.13656 D18 3.10576 -0.00000 -0.00004 0.00004 -0.00001 3.10575 D19 -0.03724 -0.00000 -0.00003 -0.00001 -0.00004 -0.03728 D20 1.78162 0.00000 -0.00017 -0.00007 -0.00023 1.78139 D21 -0.33359 0.00000 -0.00016 -0.00009 -0.00025 -0.33384 D22 -2.41294 -0.00000 -0.00016 -0.00010 -0.00026 -2.41320 D23 -1.31355 0.00000 -0.00012 -0.00004 -0.00017 -1.31372 D24 2.85442 0.00000 -0.00012 -0.00007 -0.00018 2.85424 D25 0.77507 -0.00000 -0.00012 -0.00008 -0.00020 0.77488 D26 0.00910 0.00000 0.00002 -0.00000 0.00002 0.00912 D27 -3.08018 0.00000 -0.00001 0.00001 0.00000 -3.08018 D28 -0.00793 -0.00000 -0.00001 0.00002 0.00001 -0.00792 D29 -3.14032 -0.00000 -0.00002 -0.00002 -0.00004 -3.14036 D30 1.14866 -0.00000 0.00010 -0.00015 -0.00005 1.14860 D31 -0.97062 -0.00000 0.00013 -0.00013 0.00001 -0.97061 D32 -3.01498 -0.00000 0.00004 -0.00015 -0.00011 -3.01509 D33 -3.04471 0.00000 0.00010 -0.00012 -0.00002 -3.04474 D34 1.11920 0.00000 0.00014 -0.00010 0.00004 1.11924 D35 -0.92516 -0.00000 0.00004 -0.00012 -0.00008 -0.92524 D36 -0.95391 0.00000 0.00011 -0.00013 -0.00002 -0.95393 D37 -3.07318 0.00000 0.00014 -0.00011 0.00004 -3.07315 D38 1.16564 -0.00000 0.00005 -0.00013 -0.00008 1.16556 D39 -0.04173 -0.00000 -0.00012 -0.00006 -0.00019 -0.04192 D40 -3.12763 -0.00000 -0.00011 -0.00005 -0.00016 -3.12778 D41 2.00519 0.00000 -0.00016 -0.00010 -0.00026 2.00493 D42 -1.08070 0.00000 -0.00014 -0.00008 -0.00023 -1.08093 D43 -2.17959 -0.00000 -0.00019 -0.00008 -0.00027 -2.17986 D44 1.01770 -0.00000 -0.00017 -0.00006 -0.00024 1.01747 D45 0.10052 -0.00000 0.00029 0.00019 0.00048 0.10100 D46 -3.03401 -0.00000 0.00020 0.00016 0.00036 -3.03365 D47 -1.94692 -0.00000 0.00036 0.00020 0.00056 -1.94635 D48 1.20173 -0.00000 0.00027 0.00018 0.00044 1.20218 D49 2.23853 0.00000 0.00035 0.00019 0.00055 2.23908 D50 -0.89600 0.00000 0.00026 0.00016 0.00043 -0.89558 D51 -3.10983 0.00000 -0.00003 0.00002 -0.00000 -3.10984 D52 -0.02706 -0.00000 -0.00001 0.00003 0.00002 -0.02703 D53 -0.02175 0.00000 -0.00004 0.00001 -0.00003 -0.02178 D54 3.06103 -0.00000 -0.00002 0.00002 -0.00000 3.06103 D55 0.05276 -0.00000 -0.00002 0.00004 0.00003 0.05279 D56 -3.12595 -0.00000 0.00003 -0.00007 -0.00004 -3.12599 D57 -3.03416 0.00000 0.00000 0.00006 0.00006 -3.03410 D58 0.07031 -0.00000 0.00005 -0.00005 -0.00001 0.07031 D59 3.13782 0.00000 -0.00001 0.00003 0.00002 3.13784 D60 -0.05390 0.00000 0.00002 0.00003 0.00006 -0.05384 D61 0.05270 0.00000 -0.00002 0.00002 -0.00000 0.05270 D62 -3.13902 0.00000 0.00001 0.00003 0.00003 -3.13898 D63 -3.10804 -0.00000 0.00002 -0.00003 -0.00001 -3.10805 D64 0.08503 -0.00000 -0.00001 -0.00003 -0.00004 0.08498 D65 0.08442 -0.00000 -0.00001 -0.00004 -0.00005 0.08437 D66 -3.00570 -0.00000 -0.00004 -0.00004 -0.00008 -3.00578 D67 -0.03647 0.00000 0.00001 -0.00000 0.00001 -0.03646 D68 3.05110 0.00000 0.00005 -0.00000 0.00004 3.05114 D69 3.06300 -0.00000 0.00001 -0.00006 -0.00005 3.06295 D70 -0.04063 0.00000 -0.00003 0.00005 0.00002 -0.04062 D71 0.08275 -0.00000 -0.00016 0.00000 -0.00016 0.08259 D72 -3.11810 -0.00000 -0.00014 -0.00001 -0.00015 -3.11824 D73 -3.06580 -0.00000 -0.00007 0.00003 -0.00005 -3.06585 D74 0.01654 -0.00000 -0.00004 0.00002 -0.00003 0.01651 D75 0.00315 -0.00000 -0.00001 -0.00003 -0.00004 0.00311 D76 3.13500 -0.00000 0.00000 0.00001 0.00002 3.13502 D77 -3.13211 -0.00000 0.00001 -0.00008 -0.00008 -3.13218 D78 -0.00025 0.00000 0.00002 -0.00004 -0.00002 -0.00028 D79 -3.09265 -0.00000 -0.00012 -0.00066 -0.00079 -3.09344 D80 0.04975 -0.00000 -0.00012 -0.00065 -0.00077 0.04898 D81 0.05923 -0.00000 -0.00013 -0.00071 -0.00084 0.05839 D82 -3.08155 -0.00000 -0.00013 -0.00070 -0.00083 -3.08238 D83 -3.13860 0.00000 -0.00001 -0.00000 -0.00001 -3.13861 D84 0.00726 0.00000 -0.00002 -0.00005 -0.00007 0.00720 D85 0.00218 0.00000 -0.00001 -0.00002 -0.00002 0.00216 D86 -3.13514 0.00000 -0.00002 -0.00007 -0.00008 -3.13522 D87 3.13885 0.00000 0.00000 0.00001 0.00001 3.13886 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00002 0.00002 -0.00193 D90 3.14088 -0.00000 0.00000 0.00001 0.00001 3.14089 D91 -0.00071 -0.00000 0.00001 0.00000 0.00001 -0.00070 D92 -3.14104 0.00000 0.00000 -0.00001 -0.00001 -3.14104 D93 3.13671 -0.00000 0.00001 0.00005 0.00007 3.13677 D94 -0.00361 0.00000 0.00001 0.00004 0.00005 -0.00356 D95 -0.00101 0.00000 -0.00000 0.00001 0.00001 -0.00101 D96 3.14086 0.00000 -0.00000 0.00000 0.00000 3.14086 D97 3.13931 -0.00000 0.00000 0.00002 0.00002 3.13934 D98 -0.00200 0.00000 0.00000 0.00001 0.00002 -0.00198 D99 0.00124 -0.00000 -0.00000 -0.00001 -0.00001 0.00123 D100 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 0.00001 0.00001 0.00029 D103 0.00025 -0.00000 0.00000 -0.00001 -0.00001 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14060 D105 -3.14065 -0.00000 0.00000 -0.00002 -0.00001 -3.14067 D106 -0.00032 0.00000 0.00000 -0.00001 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.002309 0.000006 NO RMS Displacement 0.000580 0.000004 NO Predicted change in Energy=-2.709636D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200872 5.357318 7.722730 2 9 0 -0.349439 7.417884 1.468849 3 9 0 2.951807 10.149587 4.814176 4 8 0 2.729431 5.925718 5.047670 5 1 0 1.784799 5.732495 4.980217 6 7 0 5.158418 6.088268 1.632308 7 7 0 4.905782 8.150116 2.525732 8 7 0 4.745755 7.199263 3.471322 9 7 0 1.882449 7.727831 8.746248 10 7 0 -0.104965 9.146616 15.942669 11 6 0 5.151702 7.433635 1.444810 12 6 0 4.894672 5.980101 2.921291 13 6 0 4.413790 7.549056 4.828586 14 6 0 2.913881 7.317183 5.135028 15 6 0 2.014058 8.094566 4.122896 16 6 0 1.193827 7.391115 3.235626 17 6 0 0.434034 8.105554 2.322050 18 6 0 0.417258 9.501071 2.305965 19 6 0 1.256372 10.199064 3.159814 20 6 0 2.044813 9.486371 4.023808 21 6 0 2.562075 7.842326 6.470813 22 6 0 2.205880 7.121828 7.593361 23 6 0 1.769799 5.504760 9.340602 24 6 0 1.643150 6.851435 9.725590 25 6 0 1.270815 7.321035 11.068464 26 6 0 1.069790 6.427701 12.128648 27 6 0 0.715878 6.893042 13.384894 28 6 0 0.558712 8.268797 13.596213 29 6 0 0.759423 9.171479 12.542924 30 6 0 1.112583 8.695792 11.291571 31 6 0 0.192749 8.752889 14.890670 32 1 0 5.339618 7.900314 0.487123 33 1 0 4.804016 5.067548 3.492353 34 1 0 1.168599 6.308366 3.198130 35 1 0 -0.298479 9.996133 1.649055 36 1 0 2.575780 8.920386 6.595856 37 1 0 1.619809 4.621683 9.947324 38 1 0 1.190899 5.359422 11.986926 39 1 0 0.561965 6.197330 14.202226 40 1 0 0.637358 10.235990 12.710351 41 1 0 1.269228 9.385595 10.470014 42 1 0 4.667740 8.597231 4.970757 43 1 0 4.998299 6.932103 5.515337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.061235 0.000000 3 F 5.655920 5.436141 0.000000 4 O 2.785391 4.951157 4.236159 0.000000 5 H 2.799153 4.441307 4.571671 0.966548 0.000000 6 N 6.809891 5.668429 5.611393 4.194174 4.766170 7 N 6.490381 5.410223 3.612877 4.005574 4.648647 8 N 5.286177 5.478932 3.704851 2.858733 3.632552 9 N 2.601598 7.618262 4.740213 4.200532 4.263085 10 N 9.340399 14.578743 11.584177 11.709355 11.636270 11 C 7.240910 5.501216 4.854747 4.595847 5.170011 12 C 5.540599 5.628277 4.974169 3.035246 3.737887 13 C 4.251681 5.830385 2.983348 2.349530 3.199137 14 C 3.323501 4.909201 2.850771 1.406352 1.951929 15 C 4.526172 3.617731 2.362277 2.463913 2.523279 16 C 5.028376 2.346036 3.632008 2.790872 2.478681 17 C 6.312041 1.347097 4.089981 4.177263 3.810751 18 C 7.049349 2.372394 3.624312 5.064211 4.819124 19 C 6.719732 3.629456 2.369359 4.898509 4.852148 20 C 5.545760 4.066804 1.373745 3.767657 3.882513 21 C 2.805892 5.803163 2.867018 2.393059 2.697669 22 C 1.769253 6.642811 4.177032 2.861001 2.989327 23 C 1.680795 8.373512 6.592427 4.418978 4.366354 24 C 2.560251 8.512640 6.059074 4.890797 4.877567 25 C 3.989376 9.735872 7.067005 6.350152 6.313033 26 C 4.673026 10.799351 8.419972 7.290174 7.217660 27 C 6.051756 11.975078 9.437249 8.631305 8.551495 28 C 6.758046 12.191051 9.294538 9.125767 9.064850 29 C 6.313467 11.266756 8.093008 8.402067 8.370934 30 C 5.006635 10.012812 6.888607 7.019530 7.004726 31 C 8.181797 13.498943 10.540346 10.550464 10.482103 32 H 8.286891 5.793262 5.429941 5.613438 6.125689 33 H 4.975582 6.014711 5.568215 2.731185 3.430972 34 H 4.737308 2.554580 4.532816 2.450186 1.971589 35 H 8.040826 2.585041 4.539372 6.106316 5.797869 36 H 3.755776 6.091027 2.196979 3.374689 3.660408 37 H 2.414045 9.142276 7.660362 5.190220 5.092473 38 H 4.382169 10.827735 8.803114 7.130290 7.041723 39 H 6.736134 12.824168 10.462656 9.411566 9.314336 40 H 7.149991 11.631288 8.228835 9.037251 9.019594 41 H 4.964125 9.354835 5.950064 6.595814 6.614289 42 H 4.914858 6.231075 2.319214 3.301505 4.064252 43 H 3.895912 6.723715 3.877107 2.525724 3.471598 6 7 8 9 10 6 N 0.000000 7 N 2.261250 0.000000 8 N 2.187824 1.350508 0.000000 9 N 8.001768 6.929191 6.025176 0.000000 10 N 15.551307 14.356699 13.522432 7.599424 0.000000 11 C 1.358386 1.319930 2.080018 8.005346 15.516275 12 C 1.320128 2.205800 1.345759 6.786617 14.303128 13 C 3.592293 2.430322 1.440389 4.667732 12.103478 14 C 4.337883 3.386720 2.477415 3.778015 11.369493 15 C 4.485004 3.303950 2.947590 4.639742 12.054216 16 C 4.470573 3.854691 3.564906 5.563679 12.893316 17 C 5.183145 4.476606 4.553365 6.596279 13.670976 18 C 5.880446 4.692571 5.039074 6.838743 13.651303 19 C 5.870084 4.233018 4.612119 6.140620 12.898150 20 C 5.192390 3.494989 3.582065 5.041851 12.115950 21 C 5.764447 4.599061 3.765493 2.377521 9.926245 22 C 6.732004 5.833327 4.842330 1.342012 8.896669 23 C 8.440440 7.954543 6.795300 2.303908 7.769501 24 C 8.856678 8.010574 6.990208 1.335832 6.853892 25 C 10.279796 9.320871 8.355034 2.435625 5.383623 26 C 11.269660 10.483203 9.437018 3.713675 4.829007 27 C 12.589961 11.707132 10.705727 4.855389 3.506364 28 C 13.001808 11.893975 11.008571 5.056390 2.591697 29 C 12.161369 10.889426 10.103189 4.214268 3.507999 30 C 10.792095 9.566925 8.751904 2.829896 4.828911 31 C 14.406326 13.246422 12.391332 6.454436 1.162049 32 H 2.151230 2.099176 3.122433 8.955161 16.433826 33 H 2.151101 3.232173 2.132615 6.573894 13.990971 34 H 4.291724 4.220273 3.696536 5.771142 13.118724 35 H 6.711886 5.591124 6.048755 7.763490 14.320144 36 H 6.271183 4.752698 4.175377 2.554815 9.726278 37 H 9.154896 8.850282 7.638983 3.340617 7.706752 38 H 11.112629 10.540518 9.409437 4.073033 5.627611 39 H 13.384398 12.610418 11.561153 5.818403 3.488872 40 H 12.663595 11.238184 10.557476 4.853373 3.490796 41 H 10.203099 8.823976 8.114677 2.468925 5.647607 42 H 4.204866 2.496942 2.051512 4.771586 11.977621 43 H 3.976884 3.229528 2.076812 4.558562 11.818487 11 12 13 14 15 11 C 0.000000 12 C 2.087779 0.000000 13 C 3.465224 2.516077 0.000000 14 C 4.317304 3.257599 1.548354 0.000000 15 C 4.177773 3.769981 2.560136 1.561543 0.000000 16 C 4.344376 3.973162 3.595918 2.563548 1.398166 17 C 4.845350 4.977342 4.736124 3.831972 2.395754 18 C 5.237446 5.729144 5.113341 4.359598 2.798082 19 C 5.075671 5.576179 4.447093 3.867046 2.435267 20 C 4.529648 4.650932 3.164318 2.587559 1.395666 21 C 5.668678 4.637672 2.492342 1.477791 2.424183 22 C 6.824937 5.510116 3.563898 2.565702 3.609313 23 C 8.803486 7.155302 5.614991 4.720239 5.830199 24 C 9.012226 7.591450 5.669548 4.785911 5.750925 25 C 10.377316 9.017032 6.990448 6.156732 7.027922 26 C 11.481215 9.980255 8.107446 7.287151 8.231777 27 C 12.748898 11.304104 9.344267 8.548182 9.429398 28 C 13.017282 11.747027 9.604735 8.834254 9.586038 29 C 12.061523 10.948105 8.688939 7.934546 8.580835 30 C 10.717566 9.578140 7.347322 6.561117 7.250106 31 C 14.391761 13.155321 10.977793 10.229289 10.940545 32 H 1.081788 3.132150 4.452958 5.275155 4.931118 33 H 3.148283 1.080317 2.845291 3.366282 4.164648 34 H 4.495050 3.750736 3.837834 2.795585 2.181858 35 H 6.025992 6.686996 6.188948 5.445001 3.883770 36 H 5.948032 5.246425 2.895181 2.195129 2.667029 37 H 9.626738 7.869891 6.525130 5.665557 6.792667 38 H 11.451049 9.812691 8.150052 7.331439 8.366694 39 H 13.614177 12.086316 10.223935 9.433963 10.358619 40 H 12.455718 11.491868 9.143483 8.431341 8.956863 41 H 10.016889 9.040158 6.714675 5.953595 6.519773 42 H 3.744392 3.331842 1.087829 2.177505 2.830825 43 H 4.104176 2.765162 1.092661 2.153536 3.492264 16 17 18 19 20 16 C 0.000000 17 C 1.386481 0.000000 18 C 2.432950 1.395710 0.000000 19 C 2.809669 2.400182 1.385773 0.000000 20 C 2.394892 2.719787 2.366461 1.369692 0.000000 21 C 3.541486 4.670126 4.969672 4.268699 2.993038 22 C 4.481809 5.647465 6.067662 5.479716 4.284707 23 C 6.415669 7.603188 8.202804 7.778319 6.648095 24 C 6.527846 7.605733 7.973345 7.380084 6.294009 25 C 7.833530 8.821305 9.069868 8.416057 7.410461 26 C 8.945914 9.969390 10.312929 9.731289 8.717486 27 C 10.172716 11.132661 11.385678 10.759842 9.804150 28 C 10.417075 11.276033 11.358178 10.636310 9.763294 29 C 9.486000 10.281455 10.247977 9.452282 8.621295 30 C 8.161312 9.014494 9.048374 8.270790 7.369833 31 C 11.776953 12.587591 12.608925 11.867422 11.047933 32 H 5.000113 5.241548 5.486368 5.394481 5.087185 33 H 4.300969 5.449388 6.348802 6.247305 5.236568 34 H 1.083692 2.130020 3.399094 3.891877 3.398413 35 H 3.395631 2.136302 1.090365 2.177415 3.374956 36 H 3.942031 4.849375 4.837312 3.896440 2.686577 37 H 7.273108 8.466890 9.145760 8.792586 7.676839 38 H 8.984043 10.075907 10.558067 10.066992 9.009557 39 H 11.049465 12.033132 12.347335 11.765668 10.798927 40 H 9.908249 10.606455 10.432632 9.570649 8.831699 41 H 7.504666 8.290077 8.209196 7.355334 6.493479 42 H 4.066136 5.018133 5.097513 4.181246 2.926948 43 H 4.458898 5.692677 6.155128 5.497594 4.179954 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785183 2.420316 0.000000 24 C 3.524182 2.221752 1.406339 0.000000 25 C 4.803904 3.604216 2.556041 1.470533 0.000000 26 C 6.019898 4.726663 3.019111 2.506587 1.400873 27 C 7.219010 5.984506 4.403904 3.775192 2.420120 28 C 7.413950 6.329529 5.216977 4.262234 2.791927 29 C 6.471996 5.549007 4.971977 3.755123 2.420682 30 C 5.105794 4.165263 3.797485 2.476984 1.401703 31 C 8.794135 7.743628 6.621229 5.691857 4.221574 32 H 6.597170 7.805444 9.842072 10.005663 11.351453 33 H 4.647249 5.271494 6.603003 7.212945 8.657896 34 H 3.873663 4.588652 6.223921 6.567181 7.935875 35 H 6.005914 7.061743 9.143856 8.881974 9.916859 36 H 1.085374 2.089653 4.455304 3.865953 4.925959 37 H 4.831825 3.483583 1.081865 2.240871 2.943679 38 H 6.202615 4.841454 2.712798 2.746683 2.167460 39 H 8.153600 6.872718 5.057064 4.651568 3.403769 40 H 6.954567 6.192080 5.917953 4.623379 3.405001 41 H 4.477359 3.778504 4.072717 2.667574 2.149547 42 H 2.693302 3.887881 6.087445 5.899525 7.095760 43 H 2.770673 3.485940 5.205110 5.384214 6.699449 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409270 1.400735 0.000000 29 C 2.792181 2.429421 1.401620 0.000000 30 C 2.418009 2.790929 2.408417 1.384516 0.000000 31 C 3.715436 2.449501 1.429648 2.451173 3.715221 32 H 12.486998 13.738488 13.958548 12.959027 11.629131 33 H 9.506842 10.858530 11.417469 10.729111 9.360482 34 H 8.931862 10.213568 10.598839 9.782128 8.438408 35 H 11.154718 12.181462 12.101778 10.976137 9.831586 36 H 6.252461 7.325325 7.314241 6.223328 4.923527 37 H 2.884855 4.218181 5.267044 5.308299 4.320027 38 H 1.084422 2.128838 3.384365 3.876478 3.408961 39 H 2.147250 1.084314 2.158296 3.411428 3.875230 40 H 3.876654 3.411228 2.158885 1.084489 2.147321 41 H 3.397054 3.874989 3.394876 2.145390 1.084122 42 H 8.299850 9.450883 9.559836 8.540633 7.252692 43 H 7.708663 8.959385 9.316503 8.507047 7.181522 31 32 33 34 35 31 C 0.000000 32 H 15.319246 0.000000 33 H 12.836166 4.164473 0.000000 34 H 11.985135 5.223146 3.852590 0.000000 35 H 13.308919 6.126229 7.329676 4.260467 0.000000 36 H 8.631965 6.782033 5.425969 4.510804 5.821463 37 H 6.598486 10.680908 7.211424 6.971378 10.071038 38 H 4.576423 12.486531 9.235668 8.839905 11.427550 39 H 2.672294 14.622933 11.574662 11.021364 13.143568 40 H 2.674146 13.303155 11.359812 10.304893 11.103405 41 H 4.593617 10.882658 8.934653 7.896820 8.979966 42 H 10.883678 4.586947 3.829218 4.541486 6.136282 43 H 10.691372 5.131945 2.758038 4.519413 7.238250 36 37 38 39 40 36 H 0.000000 37 H 5.533991 0.000000 38 H 6.607721 2.210926 0.000000 39 H 8.326304 4.658957 2.450552 0.000000 40 H 6.547926 6.334033 4.960914 4.306060 0.000000 41 H 4.114923 4.805305 4.303164 4.959300 2.478213 42 H 2.668647 7.061238 8.473397 10.384457 8.878673 43 H 3.315025 6.032806 7.671445 9.781768 9.038900 41 42 43 41 H 0.000000 42 H 6.512545 0.000000 43 H 6.668914 1.782831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167586 0.0585071 0.0553851 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6413948514 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.000442 -0.000185 0.000037 Rot= 1.000000 0.000003 -0.000001 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2932 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3045. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1951 1834. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 7 cycles NFock= 7 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 0.000000829 -0.000000120 -0.000000856 2 9 -0.000001592 -0.000000152 0.000001729 3 9 -0.000000550 0.000001568 0.000001588 4 8 -0.000002849 0.000001525 0.000004120 5 1 0.000001472 -0.000000372 -0.000002018 6 7 -0.000006027 -0.000001327 0.000000852 7 7 0.000002725 0.000002027 0.000001758 8 7 -0.000006261 0.000000990 -0.000001364 9 7 -0.000000550 0.000000646 0.000002726 10 7 0.000001825 0.000001271 0.000001657 11 6 -0.000000789 -0.000002911 0.000000278 12 6 0.000004319 -0.000002327 -0.000003534 13 6 0.000000648 0.000001086 -0.000003713 14 6 0.000001889 -0.000006008 0.000000804 15 6 -0.000005563 0.000006227 -0.000004708 16 6 -0.000001557 -0.000001508 0.000003161 17 6 -0.000000552 -0.000003338 -0.000000284 18 6 -0.000002194 0.000003489 0.000001298 19 6 -0.000000059 -0.000001430 0.000000176 20 6 0.000000004 -0.000004508 -0.000003208 21 6 0.000000181 0.000000401 0.000003573 22 6 -0.000001421 -0.000001661 -0.000003719 23 6 -0.000001226 0.000000801 0.000002663 24 6 0.000003067 0.000000672 -0.000004717 25 6 0.000000548 -0.000001263 0.000001953 26 6 0.000001501 0.000000259 0.000001319 27 6 0.000002045 -0.000001400 0.000000206 28 6 0.000000881 0.000002204 0.000002456 29 6 0.000001877 0.000000903 -0.000001245 30 6 0.000000574 0.000002390 0.000001345 31 6 0.000003854 -0.000000541 -0.000002510 32 1 -0.000002247 -0.000000226 -0.000000110 33 1 -0.000000673 0.000000197 -0.000001108 34 1 -0.000000438 0.000000127 0.000000389 35 1 -0.000000377 -0.000000565 0.000000320 36 1 0.000001766 -0.000000612 -0.000000458 37 1 0.000000960 0.000000755 0.000000194 38 1 0.000001573 0.000000899 0.000000638 39 1 0.000001961 0.000000876 0.000000273 40 1 0.000001772 0.000000407 0.000000070 41 1 0.000001056 -0.000000003 0.000000187 42 1 -0.000002327 -0.000000585 -0.000001575 43 1 -0.000000073 0.000001135 -0.000000607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006261 RMS 0.000002156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003889 RMS 0.000001009 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= 4.21D-09 DEPred=-2.71D-09 R=-1.55D+00 Trust test=-1.55D+00 RLast= 2.40D-03 DXMaxT set to 7.06D-02 ITU= -1 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 --- 0.00057 0.00260 0.00388 0.00647 0.01129 Eigenvalues --- 0.01208 0.01500 0.01554 0.01705 0.01795 Eigenvalues --- 0.01821 0.01882 0.02026 0.02074 0.02075 Eigenvalues --- 0.02089 0.02135 0.02138 0.02143 0.02177 Eigenvalues --- 0.02179 0.02182 0.02210 0.02216 0.02233 Eigenvalues --- 0.02305 0.02338 0.02396 0.02469 0.02499 Eigenvalues --- 0.02546 0.03239 0.03745 0.04787 0.05018 Eigenvalues --- 0.05505 0.06314 0.06627 0.07133 0.07397 Eigenvalues --- 0.07682 0.08495 0.09445 0.11471 0.12707 Eigenvalues --- 0.14817 0.15709 0.15882 0.15906 0.15988 Eigenvalues --- 0.16003 0.16008 0.16013 0.16021 0.16075 Eigenvalues --- 0.16195 0.16626 0.19523 0.21678 0.22059 Eigenvalues --- 0.22417 0.23007 0.23274 0.23645 0.23790 Eigenvalues --- 0.23884 0.23982 0.24332 0.24907 0.24975 Eigenvalues --- 0.25098 0.25251 0.25495 0.25871 0.26726 Eigenvalues --- 0.27710 0.28248 0.32167 0.33004 0.34397 Eigenvalues --- 0.34503 0.34853 0.34977 0.35241 0.35325 Eigenvalues --- 0.35364 0.35385 0.35447 0.35531 0.35786 Eigenvalues --- 0.35859 0.35913 0.36466 0.37874 0.40074 Eigenvalues --- 0.40305 0.40901 0.41413 0.41851 0.42482 Eigenvalues --- 0.43251 0.44504 0.45431 0.45684 0.46581 Eigenvalues --- 0.46712 0.46769 0.47294 0.47518 0.49053 Eigenvalues --- 0.49454 0.50915 0.51736 0.52393 0.52778 Eigenvalues --- 0.53688 0.54451 0.55328 0.56855 0.58174 Eigenvalues --- 0.60299 0.65436 1.27276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.14312988D-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: 0.20218 0.79782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00044244 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00001 -0.00000 -0.00001 3.34340 R2 3.17624 0.00000 -0.00001 0.00001 0.00000 3.17625 R3 2.54565 -0.00000 -0.00001 0.00000 -0.00001 2.54564 R4 2.59600 0.00000 0.00000 -0.00000 0.00000 2.59600 R5 1.82651 -0.00000 -0.00001 0.00000 -0.00001 1.82650 R6 2.65762 -0.00000 -0.00001 -0.00001 -0.00002 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 -0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 -0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 0.00000 2.72194 R13 2.53604 0.00000 -0.00000 0.00001 0.00000 2.53604 R14 2.52436 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19595 0.00000 0.00000 -0.00000 0.00000 2.19595 R16 2.04428 -0.00000 -0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92596 0.00000 -0.00003 0.00001 -0.00002 2.92595 R19 2.05570 -0.00000 -0.00000 -0.00000 -0.00000 2.05570 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95089 0.00000 0.00002 0.00002 0.00004 2.95093 R22 2.79262 0.00000 -0.00001 0.00000 -0.00001 2.79261 R23 2.64215 -0.00000 0.00001 0.00000 0.00001 2.64216 R24 2.63743 -0.00000 0.00001 -0.00001 -0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 0.00000 2.04788 R27 2.63751 0.00000 0.00001 -0.00000 0.00001 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58834 -0.00000 0.00000 0.00000 0.00001 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 0.00000 2.05106 R33 2.65760 -0.00000 -0.00001 0.00000 -0.00001 2.65759 R34 2.04443 -0.00000 -0.00000 -0.00000 -0.00000 2.04443 R35 2.77890 0.00000 -0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 -0.00000 0.00000 -0.00000 2.64727 R37 2.64883 0.00000 -0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 -0.00000 -0.00000 0.00000 -0.00000 2.04906 R42 2.64868 0.00000 0.00000 -0.00000 0.00000 2.64868 R43 2.70164 -0.00000 -0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61636 R45 2.04939 -0.00000 -0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 0.00000 2.04869 A1 1.55442 -0.00000 -0.00000 0.00000 -0.00000 1.55442 A2 1.90743 0.00000 0.00002 0.00000 0.00002 1.90745 A3 1.78742 -0.00000 -0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 -0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11308 -0.00000 -0.00001 -0.00000 -0.00001 2.11307 A7 2.25316 0.00000 0.00001 0.00000 0.00001 2.25318 A8 1.95706 -0.00000 -0.00001 -0.00000 -0.00001 1.95705 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A11 2.12137 -0.00000 -0.00000 -0.00000 -0.00001 2.12136 A12 1.92512 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 0.00001 -0.00001 -0.00000 2.21694 A14 2.14113 0.00000 -0.00001 0.00001 0.00000 2.14113 A15 1.95345 0.00000 -0.00001 0.00000 -0.00001 1.95344 A16 1.87899 -0.00000 -0.00002 0.00000 -0.00001 1.87898 A17 1.90904 0.00000 0.00002 -0.00000 0.00001 1.90906 A18 1.92258 -0.00000 0.00000 -0.00001 -0.00001 1.92257 A19 1.88521 -0.00000 0.00001 -0.00000 0.00001 1.88522 A20 1.91456 0.00000 -0.00001 0.00001 -0.00000 1.91456 A21 1.83685 0.00000 0.00002 0.00001 0.00003 1.83688 A22 1.95705 0.00000 0.00002 0.00000 0.00002 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00001 1.95684 A24 1.93411 -0.00000 0.00002 -0.00001 0.00001 1.93412 A25 1.93509 0.00000 0.00006 -0.00001 0.00005 1.93514 A26 1.84605 0.00000 -0.00012 0.00001 -0.00011 1.84594 A27 2.09312 -0.00000 0.00002 -0.00001 0.00001 2.09313 A28 2.12913 0.00000 -0.00001 0.00000 -0.00001 2.12912 A29 2.05964 0.00000 -0.00001 0.00001 0.00000 2.05964 A30 2.07188 -0.00000 -0.00000 -0.00001 -0.00001 2.07187 A31 2.13922 0.00000 0.00004 0.00000 0.00004 2.13926 A32 2.07064 0.00000 -0.00004 -0.00000 -0.00004 2.07060 A33 2.06349 0.00000 -0.00000 -0.00000 -0.00000 2.06349 A34 2.08992 0.00000 0.00001 -0.00000 0.00000 2.08992 A35 2.12869 -0.00000 -0.00001 0.00000 -0.00000 2.12869 A36 2.08201 -0.00000 0.00002 -0.00001 0.00001 2.08202 A37 2.05873 0.00000 -0.00002 0.00001 -0.00001 2.05873 A38 2.14123 0.00000 -0.00000 -0.00000 -0.00001 2.14123 A39 2.06592 0.00000 -0.00003 0.00001 -0.00002 2.06591 A40 2.04333 0.00000 -0.00001 0.00001 0.00000 2.04333 A41 2.08492 -0.00000 -0.00001 -0.00000 -0.00001 2.08491 A42 2.15435 -0.00000 0.00002 -0.00001 0.00001 2.15436 A43 2.22801 -0.00000 0.00001 -0.00001 0.00000 2.22802 A44 2.04215 0.00000 -0.00001 0.00001 -0.00001 2.04214 A45 2.01300 0.00000 0.00001 0.00000 0.00001 2.01301 A46 1.96801 0.00000 0.00000 0.00000 0.00001 1.96802 A47 2.19032 -0.00000 -0.00000 0.00000 -0.00000 2.19032 A48 2.12353 -0.00000 -0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 -0.00000 0.00000 -0.00001 -0.00000 1.95045 A50 2.09875 0.00000 0.00001 0.00000 0.00001 2.09877 A51 2.23396 -0.00000 -0.00001 0.00000 -0.00001 2.23395 A52 1.99479 0.00000 0.00000 0.00001 0.00001 1.99480 A53 2.10057 0.00000 0.00001 -0.00000 0.00001 2.10058 A54 2.18778 -0.00000 -0.00001 -0.00000 -0.00002 2.18777 A55 2.12210 0.00000 -0.00001 0.00000 -0.00001 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00001 -0.00000 0.00000 2.08149 A58 2.10439 -0.00000 -0.00000 0.00000 -0.00000 2.10439 A59 2.10979 0.00000 -0.00000 -0.00000 -0.00000 2.10978 A60 2.06900 -0.00000 0.00001 0.00000 0.00001 2.06901 A61 2.08895 -0.00000 -0.00000 0.00000 -0.00000 2.08895 A62 2.09922 0.00000 -0.00000 0.00000 0.00000 2.09922 A63 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09798 0.00000 0.00000 -0.00000 0.00000 2.09799 A65 2.09196 -0.00000 -0.00000 0.00000 -0.00000 2.09196 A66 2.09324 0.00000 -0.00000 0.00000 0.00000 2.09324 A67 2.08801 -0.00000 -0.00000 0.00000 -0.00000 2.08801 A68 2.09443 0.00000 0.00000 -0.00000 0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 0.00000 2.10075 A70 2.10555 0.00000 -0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 A74 3.14131 -0.00000 0.00000 -0.00001 -0.00001 3.14130 D1 -0.00620 -0.00000 0.00003 -0.00001 0.00002 -0.00618 D2 3.08072 -0.00000 0.00001 -0.00001 0.00001 3.08073 D3 0.00171 -0.00000 -0.00003 0.00001 -0.00002 0.00169 D4 3.13756 0.00000 -0.00006 0.00000 -0.00006 3.13751 D5 -2.86490 0.00000 0.00047 -0.00002 0.00045 -2.86445 D6 -0.76071 0.00000 0.00052 -0.00003 0.00049 -0.76022 D7 1.31302 0.00000 0.00038 -0.00001 0.00037 1.31339 D8 0.00215 -0.00000 -0.00001 -0.00000 -0.00001 0.00214 D9 3.13612 -0.00000 -0.00001 0.00000 -0.00001 3.13612 D10 -0.00506 0.00000 0.00003 0.00000 0.00003 -0.00503 D11 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00469 0.00000 0.00003 -0.00000 0.00003 -0.00466 D13 -3.10795 0.00000 -0.00001 -0.00000 -0.00001 -3.10796 D14 0.00156 -0.00000 -0.00002 0.00000 -0.00001 0.00155 D15 -3.13256 -0.00000 -0.00002 0.00000 -0.00002 -3.13257 D16 0.00647 -0.00000 -0.00004 0.00000 -0.00004 0.00644 D17 -3.13656 -0.00000 -0.00001 0.00000 -0.00001 -3.13657 D18 3.10575 -0.00000 0.00001 -0.00000 0.00001 3.10576 D19 -0.03728 0.00000 0.00003 -0.00000 0.00003 -0.03725 D20 1.78139 0.00000 0.00019 0.00001 0.00020 1.78159 D21 -0.33384 0.00000 0.00020 0.00002 0.00022 -0.33362 D22 -2.41320 0.00000 0.00021 0.00001 0.00022 -2.41298 D23 -1.31372 -0.00000 0.00013 0.00002 0.00015 -1.31357 D24 2.85424 0.00000 0.00015 0.00003 0.00017 2.85441 D25 0.77488 0.00000 0.00016 0.00002 0.00017 0.77505 D26 0.00912 0.00000 -0.00001 0.00000 -0.00001 0.00911 D27 -3.08018 0.00000 -0.00000 0.00001 0.00000 -3.08018 D28 -0.00792 -0.00000 -0.00001 0.00000 -0.00001 -0.00793 D29 -3.14036 -0.00000 0.00003 -0.00000 0.00003 -3.14033 D30 1.14860 0.00000 0.00004 -0.00005 -0.00001 1.14860 D31 -0.97061 0.00000 -0.00001 -0.00005 -0.00005 -0.97066 D32 -3.01509 -0.00000 0.00009 -0.00005 0.00004 -3.01505 D33 -3.04474 0.00000 0.00002 -0.00005 -0.00003 -3.04477 D34 1.11924 -0.00000 -0.00003 -0.00004 -0.00008 1.11916 D35 -0.92524 -0.00000 0.00007 -0.00005 0.00002 -0.92522 D36 -0.95393 -0.00000 0.00002 -0.00005 -0.00003 -0.95396 D37 -3.07315 -0.00000 -0.00003 -0.00004 -0.00007 -3.07322 D38 1.16556 -0.00000 0.00007 -0.00004 0.00002 1.16558 D39 -0.04192 0.00000 0.00015 -0.00000 0.00015 -0.04178 D40 -3.12778 0.00000 0.00013 0.00000 0.00013 -3.12766 D41 2.00493 0.00000 0.00020 -0.00001 0.00020 2.00513 D42 -1.08093 0.00000 0.00018 0.00000 0.00018 -1.08075 D43 -2.17986 0.00000 0.00021 -0.00002 0.00020 -2.17966 D44 1.01747 0.00000 0.00019 -0.00001 0.00018 1.01765 D45 0.10100 -0.00000 -0.00038 -0.00001 -0.00040 0.10061 D46 -3.03365 -0.00000 -0.00029 -0.00001 -0.00030 -3.03395 D47 -1.94635 -0.00000 -0.00045 -0.00002 -0.00047 -1.94682 D48 1.20218 -0.00000 -0.00035 -0.00001 -0.00037 1.20181 D49 2.23908 -0.00000 -0.00044 -0.00000 -0.00044 2.23864 D50 -0.89558 -0.00000 -0.00034 -0.00000 -0.00034 -0.89592 D51 -3.10984 0.00000 0.00000 0.00001 0.00002 -3.10982 D52 -0.02703 -0.00000 -0.00002 -0.00001 -0.00003 -0.02706 D53 -0.02178 0.00000 0.00002 0.00001 0.00003 -0.02174 D54 3.06103 -0.00000 0.00000 -0.00001 -0.00001 3.06102 D55 0.05279 -0.00000 -0.00002 -0.00002 -0.00004 0.05274 D56 -3.12599 -0.00000 0.00003 -0.00004 -0.00001 -3.12600 D57 -3.03410 -0.00000 -0.00005 -0.00001 -0.00006 -3.03416 D58 0.07031 -0.00000 0.00001 -0.00003 -0.00002 0.07028 D59 3.13784 0.00000 -0.00002 0.00001 -0.00000 3.13784 D60 -0.05384 -0.00000 -0.00005 0.00002 -0.00003 -0.05387 D61 0.05270 0.00000 0.00000 0.00003 0.00003 0.05273 D62 -3.13898 0.00000 -0.00003 0.00004 0.00001 -3.13897 D63 -3.10805 -0.00000 0.00001 -0.00002 -0.00001 -3.10806 D64 0.08498 -0.00000 0.00004 -0.00002 0.00001 0.08500 D65 0.08437 -0.00000 0.00004 -0.00002 0.00001 0.08439 D66 -3.00578 -0.00000 0.00006 -0.00003 0.00003 -3.00574 D67 -0.03646 0.00000 -0.00001 0.00000 -0.00000 -0.03647 D68 3.05114 0.00000 -0.00004 0.00001 -0.00003 3.05111 D69 3.06295 0.00000 0.00004 0.00001 0.00005 3.06300 D70 -0.04062 0.00000 -0.00001 0.00002 0.00001 -0.04061 D71 0.08259 0.00000 0.00013 0.00000 0.00013 0.08272 D72 -3.11824 0.00000 0.00012 0.00000 0.00012 -3.11812 D73 -3.06585 0.00000 0.00004 0.00000 0.00004 -3.06581 D74 0.01651 -0.00000 0.00002 -0.00000 0.00002 0.01653 D75 0.00311 0.00000 0.00003 -0.00000 0.00003 0.00314 D76 3.13502 0.00000 -0.00001 -0.00000 -0.00002 3.13500 D77 -3.13218 -0.00000 0.00006 -0.00000 0.00006 -3.13212 D78 -0.00028 -0.00000 0.00002 -0.00000 0.00002 -0.00026 D79 -3.09344 0.00000 0.00063 0.00001 0.00063 -3.09280 D80 0.04898 0.00000 0.00062 0.00001 0.00062 0.04961 D81 0.05839 0.00000 0.00067 0.00001 0.00068 0.05907 D82 -3.08238 0.00000 0.00066 0.00001 0.00067 -3.08171 D83 -3.13861 0.00000 0.00001 0.00000 0.00001 -3.13860 D84 0.00720 0.00000 0.00005 0.00000 0.00006 0.00725 D85 0.00216 0.00000 0.00002 0.00000 0.00002 0.00218 D86 -3.13522 0.00000 0.00007 0.00000 0.00007 -3.13515 D87 3.13886 -0.00000 -0.00001 -0.00000 -0.00001 3.13885 D88 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00151 D89 -0.00193 -0.00000 -0.00002 -0.00000 -0.00002 -0.00195 D90 3.14089 -0.00000 -0.00001 -0.00000 -0.00001 3.14088 D91 -0.00070 -0.00000 -0.00001 -0.00000 -0.00001 -0.00071 D92 -3.14104 -0.00000 0.00001 0.00000 0.00001 -3.14104 D93 3.13677 -0.00000 -0.00005 -0.00000 -0.00005 3.13672 D94 -0.00356 -0.00000 -0.00004 -0.00000 -0.00004 -0.00360 D95 -0.00101 -0.00000 -0.00001 -0.00000 -0.00001 -0.00101 D96 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D97 3.13934 -0.00000 -0.00002 -0.00000 -0.00002 3.13932 D98 -0.00198 0.00000 -0.00001 -0.00000 -0.00001 -0.00200 D99 0.00123 0.00000 0.00001 0.00000 0.00001 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00029 0.00000 -0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14060 -0.00000 -0.00000 0.00000 -0.00000 3.14059 D105 -3.14067 0.00000 0.00001 -0.00000 0.00001 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001779 0.000006 NO RMS Displacement 0.000442 0.000004 NO Predicted change in Energy=-4.304322D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200632 5.357288 7.722646 2 9 0 -0.350034 7.417987 1.469786 3 9 0 2.952399 10.149480 4.814109 4 8 0 2.729831 5.925637 5.047745 5 1 0 1.785217 5.732426 4.980047 6 7 0 5.158165 6.088256 1.631936 7 7 0 4.905954 8.150094 2.525510 8 7 0 4.745885 7.199209 3.471061 9 7 0 1.882736 7.727839 8.746242 10 7 0 -0.105339 9.146679 15.942482 11 6 0 5.151630 7.433633 1.444518 12 6 0 4.894576 5.980056 2.920947 13 6 0 4.414150 7.548992 4.828385 14 6 0 2.914307 7.317091 5.135077 15 6 0 2.014275 8.094526 4.123140 16 6 0 1.193707 7.391120 3.236140 17 6 0 0.433759 8.105604 2.322731 18 6 0 0.417139 9.501126 2.306587 19 6 0 1.256562 10.199074 3.160169 20 6 0 2.045154 9.486322 4.023981 21 6 0 2.562638 7.842253 6.470886 22 6 0 2.206123 7.121798 7.593360 23 6 0 1.769402 5.504768 9.340474 24 6 0 1.643095 6.851457 9.725512 25 6 0 1.270708 7.321073 11.068366 26 6 0 1.070062 6.427776 12.128653 27 6 0 0.716082 6.893124 13.384877 28 6 0 0.558474 8.268850 13.596069 29 6 0 0.758822 9.171496 12.542679 30 6 0 1.112051 8.695801 11.291348 31 6 0 0.192440 8.752947 14.890502 32 1 0 5.339494 7.900341 0.486836 33 1 0 4.803858 5.067484 3.491968 34 1 0 1.168327 6.308373 3.198662 35 1 0 -0.298737 9.996234 1.649864 36 1 0 2.576653 8.920304 6.595983 37 1 0 1.619049 4.621712 9.947134 38 1 0 1.191567 5.359527 11.987033 39 1 0 0.562468 6.197444 14.202292 40 1 0 0.636417 10.235983 12.710011 41 1 0 1.268415 9.385573 10.469712 42 1 0 4.668092 8.597175 4.970494 43 1 0 4.998798 6.932068 5.515043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060498 0.000000 3 F 5.655957 5.436140 0.000000 4 O 2.785349 4.951208 4.236150 0.000000 5 H 2.799133 4.440984 4.571675 0.966544 0.000000 6 N 6.810144 5.668750 5.611165 4.194163 4.765840 7 N 6.490666 5.410724 3.612700 4.005669 4.648534 8 N 5.286489 5.479175 3.704655 2.858740 3.632361 9 N 2.601599 7.617616 4.740274 4.200521 4.263262 10 N 9.340380 14.577626 11.584302 11.709338 11.636422 11 C 7.241166 5.501744 4.854543 4.595912 5.169798 12 C 5.540892 5.628450 4.973953 3.035186 3.737556 13 C 4.252056 5.830506 2.983196 2.349539 3.199094 14 C 3.323503 4.909222 2.850772 1.406343 1.951933 15 C 4.525886 3.617726 2.362277 2.463939 2.523148 16 C 5.027833 2.346032 3.632015 2.790919 2.478379 17 C 6.311431 1.347095 4.089981 4.177308 3.810478 18 C 7.048826 2.372395 3.624303 5.064248 4.818934 19 C 6.719402 3.629461 2.369355 4.898543 4.852049 20 C 5.545558 4.066798 1.373745 3.767671 3.882443 21 C 2.805888 5.802987 2.867075 2.393052 2.697843 22 C 1.769249 6.642275 4.177084 2.860984 2.989468 23 C 1.680797 8.372582 6.592481 4.418945 4.366394 24 C 2.560246 8.511787 6.059135 4.890771 4.877690 25 C 3.989368 9.734934 7.067086 6.350131 6.313173 26 C 4.673011 10.798547 8.420025 7.290146 7.217861 27 C 6.051739 11.974200 9.437321 8.631279 8.551692 28 C 6.758030 12.189999 9.294647 9.125748 9.064997 29 C 6.313456 11.265580 8.093147 8.402054 8.371027 30 C 5.006628 10.011672 6.888737 7.019516 7.004804 31 C 8.181779 13.497852 10.540464 10.550446 10.482252 32 H 8.287129 5.793926 5.429745 5.613527 6.125494 33 H 4.975882 6.014706 5.568001 2.731018 3.430557 34 H 4.736734 2.554540 4.532845 2.450283 1.971193 35 H 8.040233 2.585038 4.539363 6.106355 5.797676 36 H 3.755775 6.091005 2.197074 3.374690 3.660627 37 H 2.414054 9.141218 7.660417 5.190190 5.092470 38 H 4.382147 10.827108 8.803125 7.130249 7.041969 39 H 6.736116 12.823380 10.462712 9.411539 9.314567 40 H 7.149982 11.629997 8.229005 9.037244 9.019651 41 H 4.964119 9.353579 5.950227 6.595803 6.614302 42 H 4.915238 6.231134 2.318989 3.301505 4.064215 43 H 3.896559 6.723855 3.876957 2.525764 3.471666 6 7 8 9 10 6 N 0.000000 7 N 2.261252 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001875 6.929332 6.025330 0.000000 10 N 15.551532 14.356927 13.522698 7.599436 0.000000 11 C 1.358385 1.319931 2.080014 8.005460 15.516482 12 C 1.320127 2.205803 1.345760 6.786750 14.303392 13 C 3.592296 2.430313 1.440390 4.667938 12.103782 14 C 4.337848 3.386796 2.477402 3.778010 11.369506 15 C 4.485004 3.304136 2.947625 4.639486 12.053905 16 C 4.470778 3.855102 3.565107 5.563215 12.892658 17 C 5.183329 4.477010 4.553531 6.595736 13.670116 18 C 5.880490 4.692832 5.039133 6.838251 13.650504 19 C 5.869994 4.233104 4.612073 6.140302 12.897668 20 C 5.192261 3.495010 3.581976 5.041665 12.115719 21 C 5.764434 4.599118 3.765504 2.377520 9.926266 22 C 6.732113 5.833488 4.842493 1.342013 8.896675 23 C 8.440718 7.954837 6.795630 2.303910 7.769471 24 C 8.856871 8.010788 6.990450 1.335830 6.853888 25 C 10.279998 9.321087 8.355283 2.435631 5.383618 26 C 11.269823 10.483358 9.437197 3.713665 4.829005 27 C 12.590136 11.707298 10.705921 4.855385 3.506363 28 C 13.002023 11.894198 11.008829 5.056401 2.591696 29 C 12.161616 10.889703 10.103506 4.214293 3.507998 30 C 10.792339 9.567205 8.752225 2.829925 4.828910 31 C 14.406546 13.246648 12.391594 6.454447 1.162049 32 H 2.151229 2.099173 3.122428 8.955261 16.434006 33 H 2.151099 3.232174 2.132616 6.574027 13.991259 34 H 4.292073 4.220773 3.696852 5.770693 13.118047 35 H 6.711959 5.591404 6.048828 7.762926 14.319151 36 H 6.271082 4.752643 4.175270 2.554820 9.726323 37 H 9.155250 8.850634 7.639379 3.340613 7.706688 38 H 11.112739 10.540604 9.409537 4.073002 5.627616 39 H 13.384551 12.610549 11.561307 5.818393 3.488870 40 H 12.663869 11.238502 10.557836 4.853407 3.490796 41 H 10.203369 8.824309 8.115054 2.468972 5.647609 42 H 4.204856 2.496879 2.051502 4.771815 11.977984 43 H 3.976926 3.229476 2.076823 4.558918 11.818976 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465218 2.516086 0.000000 14 C 4.317340 3.257529 1.548344 0.000000 15 C 4.177894 3.769932 2.560153 1.561564 0.000000 16 C 4.344752 3.973271 3.596028 2.563573 1.398170 17 C 4.845731 4.977420 4.736204 3.831992 2.395751 18 C 5.237662 5.729120 5.113354 4.359612 2.798076 19 C 5.075695 5.576064 4.447049 3.867068 2.435275 20 C 4.529609 4.650784 3.164246 2.587571 1.395665 21 C 5.668706 4.637648 2.492371 1.477786 2.424099 22 C 6.825065 5.510245 3.564123 2.565701 3.609077 23 C 8.803755 7.155622 5.615380 4.720242 5.829870 24 C 9.012414 7.591677 5.669846 4.785905 5.750614 25 C 10.377508 9.017271 6.990747 6.156732 7.027609 26 C 11.481362 9.980441 8.107649 7.287127 8.231514 27 C 12.749055 11.304306 9.344487 8.548166 9.429127 28 C 13.017483 11.747280 9.605036 8.834262 9.585725 29 C 12.061762 10.948401 8.689320 7.934577 8.580482 30 C 10.717805 9.578434 7.347716 6.561147 7.249742 31 C 14.391965 13.155579 10.978095 10.229300 10.940233 32 H 1.081787 3.132147 4.452948 5.275211 4.931277 33 H 3.148279 1.080316 2.845306 3.366146 4.164509 34 H 4.495546 3.750980 3.838034 2.795650 2.181887 35 H 6.026242 6.686990 6.188965 5.445014 3.883762 36 H 5.947966 5.246305 2.895047 2.195120 2.667046 37 H 9.627071 7.870290 6.525577 5.665567 6.792316 38 H 11.451141 9.812810 8.150156 7.331384 8.366474 39 H 13.614308 12.086487 10.224103 9.433936 10.358377 40 H 12.455988 11.492197 9.143917 8.431390 8.956488 41 H 10.017163 9.040489 6.715151 5.953647 6.519362 42 H 3.744349 3.331854 1.087827 2.177491 2.830798 43 H 4.104156 2.765235 1.092661 2.153536 3.492289 16 17 18 19 20 16 C 0.000000 17 C 1.386479 0.000000 18 C 2.432951 1.395714 0.000000 19 C 2.809684 2.400192 1.385772 0.000000 20 C 2.394895 2.719784 2.366452 1.369695 0.000000 21 C 3.541337 4.669975 4.969548 4.268640 2.993007 22 C 4.481393 5.647006 6.067260 5.479460 4.284548 23 C 6.415032 7.602434 8.202137 7.777897 6.647849 24 C 6.527260 7.605034 7.972713 7.379680 6.293776 25 C 7.832918 8.820550 9.069178 8.415621 7.410225 26 C 8.945395 9.968755 10.312360 9.730939 8.717294 27 C 10.172167 11.131975 11.385058 10.759464 9.803952 28 C 10.416432 11.275209 11.357415 10.635841 9.763059 29 C 9.485279 10.280521 10.247096 9.451728 8.621020 30 C 8.160591 9.013574 9.047507 8.270236 7.369548 31 C 11.776301 12.586745 12.608140 11.866944 11.047700 32 H 5.000553 5.242030 5.486673 5.394554 5.087181 33 H 4.300921 5.449317 6.348671 6.247129 5.236374 34 H 1.083693 2.129996 3.399081 3.891892 3.398431 35 H 3.395627 2.136301 1.090365 2.177411 3.374947 36 H 3.942015 4.849372 4.837331 3.896500 2.686645 37 H 7.272412 8.466046 9.145011 8.792114 7.676570 38 H 8.983624 10.075413 10.557633 10.066726 9.009397 39 H 11.048973 12.032523 12.346790 11.765343 10.798754 40 H 9.907474 10.605430 10.431650 9.570027 8.831401 41 H 7.503864 8.289045 8.208205 7.354682 6.493144 42 H 4.066190 5.018154 5.097464 4.181137 2.926820 43 H 4.459018 5.692770 6.155149 5.497554 4.179892 21 22 23 24 25 21 C 0.000000 22 C 1.380619 0.000000 23 C 3.785181 2.420313 0.000000 24 C 3.524177 2.221746 1.406335 0.000000 25 C 4.803909 3.604217 2.556026 1.470534 0.000000 26 C 6.019872 4.726646 3.019099 2.506583 1.400873 27 C 7.218995 5.984495 4.403886 3.775188 2.420118 28 C 7.413966 6.329533 5.216951 4.262231 2.791924 29 C 6.472041 5.549027 4.971949 3.755123 2.420680 30 C 5.105841 4.165285 3.797462 2.476986 1.401703 31 C 8.794154 7.743633 6.621200 5.691853 4.221570 32 H 6.597208 7.805564 9.842318 10.005831 11.351623 33 H 4.647189 5.271608 6.603345 7.213186 8.658153 34 H 3.873544 4.588251 6.223257 6.566590 7.935256 35 H 6.005776 7.061293 9.143082 8.881240 9.916039 36 H 1.085375 2.089660 4.455308 3.865955 4.925976 37 H 4.831827 3.483581 1.081865 2.240861 2.943646 38 H 6.202551 4.841413 2.712796 2.746673 2.167458 39 H 8.153571 6.872700 5.057051 4.651564 3.403768 40 H 6.954635 6.192111 5.917924 4.623381 3.404999 41 H 4.477439 3.778541 4.072691 2.667576 2.149547 42 H 2.693329 3.888117 6.087865 5.899858 7.096104 43 H 2.770731 3.486321 5.205776 5.384727 6.699953 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400736 0.000000 29 C 2.792183 2.429424 1.401620 0.000000 30 C 2.418012 2.790931 2.408417 1.384516 0.000000 31 C 3.715435 2.449500 1.429647 2.451172 3.715220 32 H 12.487129 13.738627 13.958722 12.959234 11.629339 33 H 9.507047 10.858753 11.417744 10.729427 9.360794 34 H 8.931329 10.213003 10.598182 9.781402 8.437687 35 H 11.154036 12.180709 12.100846 10.975065 9.830548 36 H 6.252435 7.325316 7.314276 6.223407 4.923608 37 H 2.884836 4.218144 5.266988 5.308237 4.319973 38 H 1.084423 2.128843 3.384370 3.876482 3.408962 39 H 2.147250 1.084314 2.158296 3.411430 3.875232 40 H 3.876657 3.411230 2.158886 1.084489 2.147321 41 H 3.397056 3.874991 3.394878 2.145392 1.084122 42 H 8.300081 9.451138 9.560193 8.541090 7.253162 43 H 7.709028 8.959769 9.316997 8.507650 7.182149 31 32 33 34 35 31 C 0.000000 32 H 15.319422 0.000000 33 H 12.836448 4.164469 0.000000 34 H 11.984466 5.223696 3.852651 0.000000 35 H 13.307950 6.126585 7.329557 4.260443 0.000000 36 H 8.632006 6.781983 5.425825 4.510804 5.821476 37 H 6.598425 10.681215 7.211857 6.970642 10.070158 38 H 4.576427 12.486615 9.235803 8.839475 11.427035 39 H 2.672293 14.623049 11.574854 11.020855 13.142904 40 H 2.674146 13.303389 11.360161 10.304116 11.102200 41 H 4.593618 10.882895 8.934996 7.896033 8.978786 42 H 10.884038 4.586889 3.829254 4.541625 6.136232 43 H 10.691862 5.131909 2.758171 4.519638 7.238274 36 37 38 39 40 36 H 0.000000 37 H 5.533996 0.000000 38 H 6.607648 2.210950 0.000000 39 H 8.326274 4.658934 2.450560 0.000000 40 H 6.548042 6.333963 4.960918 4.306062 0.000000 41 H 4.115062 4.805247 4.303163 4.959302 2.478217 42 H 2.668473 7.061721 8.473512 10.384650 8.879201 43 H 3.314861 6.033562 7.671671 9.782075 9.039567 41 42 43 41 H 0.000000 42 H 6.513123 0.000000 43 H 6.669646 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167463 0.0585089 0.0553869 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6488992557 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= -0.000379 0.000162 -0.000040 Rot= 1.000000 -0.000002 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2508. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2843 1374. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2508. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2721 1724. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 7 cycles NFock= 7 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 0.000000029 -0.000000288 0.000000466 2 9 -0.000001735 -0.000000626 0.000001100 3 9 -0.000000039 0.000000727 0.000000358 4 8 -0.000002526 -0.000000463 0.000000699 5 1 0.000000919 -0.000000225 0.000000133 6 7 -0.000002885 -0.000000479 0.000000060 7 7 -0.000000467 -0.000000653 -0.000000719 8 7 -0.000002435 -0.000000072 0.000000350 9 7 0.000000121 -0.000000099 0.000000680 10 7 0.000002186 0.000001162 0.000001392 11 6 -0.000000734 -0.000000418 -0.000001734 12 6 0.000000176 -0.000001151 -0.000001664 13 6 0.000000532 -0.000000166 -0.000001374 14 6 -0.000000510 -0.000000459 0.000000544 15 6 -0.000001953 0.000001382 -0.000002416 16 6 -0.000000735 -0.000000289 0.000000713 17 6 -0.000001330 -0.000001602 -0.000000012 18 6 -0.000001884 0.000001065 0.000000559 19 6 0.000000043 -0.000000267 0.000000610 20 6 -0.000001622 -0.000001875 -0.000001017 21 6 -0.000000086 -0.000000564 0.000001866 22 6 0.000000687 0.000000383 -0.000001698 23 6 0.000000539 0.000000638 0.000000817 24 6 0.000001379 0.000000241 -0.000001483 25 6 0.000000850 -0.000000287 0.000001187 26 6 0.000001413 0.000000114 0.000000527 27 6 0.000001806 -0.000000356 0.000000826 28 6 0.000001465 0.000001211 0.000001409 29 6 0.000001701 0.000001090 -0.000000417 30 6 0.000001180 0.000001183 0.000000710 31 6 0.000003075 -0.000000067 -0.000001439 32 1 -0.000001951 -0.000000475 -0.000000671 33 1 -0.000000899 0.000000066 -0.000000532 34 1 -0.000000669 0.000000013 0.000000708 35 1 -0.000000890 -0.000000621 0.000000300 36 1 -0.000000037 -0.000000271 -0.000000735 37 1 0.000000876 0.000000478 0.000000210 38 1 0.000001322 0.000000881 0.000000673 39 1 0.000002039 0.000000812 0.000000327 40 1 0.000001766 0.000000362 0.000000094 41 1 0.000001019 0.000000177 0.000000222 42 1 -0.000000995 -0.000000551 -0.000000873 43 1 -0.000000741 0.000000337 -0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003075 RMS 0.000001076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001449 RMS 0.000000392 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -4.82D-09 DEPred=-4.30D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.92D-03 DXMaxT set to 7.06D-02 ITU= 0 -1 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 --- 0.00062 0.00261 0.00425 0.00649 0.01136 Eigenvalues --- 0.01197 0.01499 0.01549 0.01721 0.01795 Eigenvalues --- 0.01798 0.01824 0.01905 0.02044 0.02075 Eigenvalues --- 0.02078 0.02138 0.02143 0.02156 0.02173 Eigenvalues --- 0.02179 0.02182 0.02209 0.02215 0.02237 Eigenvalues --- 0.02313 0.02325 0.02391 0.02456 0.02496 Eigenvalues --- 0.02539 0.03360 0.03649 0.04754 0.05015 Eigenvalues --- 0.05535 0.06268 0.06624 0.07152 0.07349 Eigenvalues --- 0.07634 0.08495 0.09388 0.11423 0.12733 Eigenvalues --- 0.14943 0.15712 0.15832 0.15907 0.15989 Eigenvalues --- 0.16004 0.16009 0.16011 0.16024 0.16081 Eigenvalues --- 0.16176 0.16607 0.19358 0.21526 0.22053 Eigenvalues --- 0.22443 0.23027 0.23296 0.23673 0.23790 Eigenvalues --- 0.23891 0.23957 0.24300 0.24834 0.25009 Eigenvalues --- 0.25101 0.25262 0.25437 0.25868 0.26580 Eigenvalues --- 0.27609 0.28264 0.32132 0.33100 0.34404 Eigenvalues --- 0.34614 0.34823 0.34989 0.35236 0.35326 Eigenvalues --- 0.35367 0.35405 0.35447 0.35533 0.35790 Eigenvalues --- 0.35859 0.35944 0.36387 0.37115 0.39937 Eigenvalues --- 0.40339 0.41050 0.41336 0.41830 0.42483 Eigenvalues --- 0.43319 0.44608 0.45440 0.45729 0.46552 Eigenvalues --- 0.46646 0.46767 0.47303 0.47476 0.48885 Eigenvalues --- 0.49238 0.50826 0.51706 0.52398 0.52771 Eigenvalues --- 0.53752 0.54383 0.55011 0.56422 0.58399 Eigenvalues --- 0.59911 0.66055 1.27468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.14689289D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.98195 0.01805 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17625 -0.00000 -0.00000 0.00000 0.00000 3.17625 R3 2.54564 -0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59600 0.00000 -0.00000 0.00000 0.00000 2.59600 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56697 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 -0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 -0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 -0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 -0.00000 0.00000 0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19595 0.00000 -0.00000 0.00000 0.00000 2.19595 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00001 0.00001 2.92595 R19 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 -0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 -0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64216 -0.00000 -0.00000 -0.00000 -0.00000 2.64216 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 -0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 -0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 -0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 -0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 0.00000 -0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 -0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 -0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 0.00000 -0.00000 0.00000 0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 0.00000 -0.00000 0.00000 0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61636 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 -0.00000 0.00000 0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 -0.00000 -0.00000 -0.00000 1.91618 A6 2.11307 -0.00000 0.00000 -0.00000 -0.00000 2.11307 A7 2.25318 0.00000 -0.00000 0.00000 0.00000 2.25318 A8 1.95705 0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01032 -0.00000 -0.00000 -0.00000 -0.00000 2.01032 A10 2.15148 0.00000 -0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 -0.00000 0.00000 0.00000 2.14113 A15 1.95344 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90906 0.00000 -0.00000 0.00000 0.00000 1.90906 A18 1.92257 -0.00000 0.00000 -0.00001 -0.00001 1.92257 A19 1.88522 -0.00000 -0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 -0.00000 0.00000 0.00000 1.83688 A22 1.95707 0.00000 -0.00000 0.00000 0.00000 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3.13751 0.00000 0.00000 -0.00000 -0.00000 3.13751 D5 -2.86445 0.00000 -0.00001 -0.00001 -0.00002 -2.86447 D6 -0.76022 -0.00000 -0.00001 -0.00002 -0.00003 -0.76025 D7 1.31339 0.00000 -0.00001 -0.00000 -0.00001 1.31338 D8 0.00214 -0.00000 0.00000 -0.00001 -0.00001 0.00213 D9 3.13612 -0.00000 0.00000 -0.00001 -0.00001 3.13611 D10 -0.00503 0.00000 -0.00000 0.00002 0.00002 -0.00501 D11 3.13805 0.00000 -0.00000 0.00000 0.00000 3.13805 D12 -0.00466 0.00000 -0.00000 0.00002 0.00002 -0.00465 D13 -3.10796 0.00000 0.00000 0.00001 0.00001 -3.10795 D14 0.00155 0.00000 0.00000 -0.00001 -0.00001 0.00154 D15 -3.13257 -0.00000 0.00000 -0.00001 -0.00001 -3.13258 D16 0.00644 -0.00000 0.00000 -0.00003 -0.00003 0.00641 D17 -3.13657 -0.00000 0.00000 -0.00001 -0.00001 -3.13658 D18 3.10576 -0.00000 -0.00000 -0.00002 -0.00002 3.10575 D19 -0.03725 0.00000 -0.00000 0.00000 0.00000 -0.03725 D20 1.78159 0.00000 -0.00000 0.00001 0.00001 1.78160 D21 -0.33362 0.00000 -0.00000 0.00002 0.00002 -0.33360 D22 -2.41298 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-0.00000 -0.00001 -3.12766 D41 2.00513 0.00000 -0.00000 -0.00001 -0.00002 2.00511 D42 -1.08075 0.00000 -0.00000 -0.00001 -0.00001 -1.08076 D43 -2.17966 0.00000 -0.00000 -0.00002 -0.00002 -2.17968 D44 1.01765 0.00000 -0.00000 -0.00001 -0.00002 1.01763 D45 0.10061 0.00000 0.00001 0.00003 0.00003 0.10064 D46 -3.03395 0.00000 0.00001 0.00002 0.00002 -3.03393 D47 -1.94682 -0.00000 0.00001 0.00003 0.00004 -1.94678 D48 1.20181 -0.00000 0.00001 0.00002 0.00003 1.20184 D49 2.23864 0.00000 0.00001 0.00004 0.00004 2.23868 D50 -0.89592 0.00000 0.00001 0.00003 0.00003 -0.89589 D51 -3.10982 0.00000 -0.00000 0.00001 0.00001 -3.10981 D52 -0.02706 0.00000 0.00000 0.00000 0.00000 -0.02705 D53 -0.02174 0.00000 -0.00000 0.00000 0.00000 -0.02174 D54 3.06102 0.00000 0.00000 -0.00000 -0.00000 3.06101 D55 0.05274 -0.00000 0.00000 -0.00002 -0.00002 0.05272 D56 -3.12600 -0.00000 0.00000 -0.00002 -0.00002 -3.12602 D57 -3.03416 -0.00000 0.00000 -0.00001 -0.00001 -3.03418 D58 0.07028 -0.00000 0.00000 -0.00002 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3.13500 D77 -3.13212 -0.00000 -0.00000 0.00000 0.00000 -3.13212 D78 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D79 -3.09280 -0.00000 -0.00001 0.00003 0.00002 -3.09278 D80 0.04961 -0.00000 -0.00001 0.00003 0.00002 0.04962 D81 0.05907 -0.00000 -0.00001 0.00003 0.00002 0.05909 D82 -3.08171 -0.00000 -0.00001 0.00003 0.00002 -3.08169 D83 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 -0.00000 -0.00000 0.00000 0.00000 0.00725 D85 0.00218 0.00000 -0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 -0.00000 0.00000 0.00000 -3.13515 D87 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 -0.00000 -0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00200 0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 0.00000 0.00000 0.00124 D100 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 0.00000 -0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 -0.00000 -0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-1.297033D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200598 5.357290 7.722653 2 9 0 -0.349950 7.417982 1.469661 3 9 0 2.952347 10.149485 4.814117 4 8 0 2.729756 5.925639 5.047752 5 1 0 1.785142 5.732435 4.980053 6 7 0 5.158149 6.088279 1.631962 7 7 0 4.905970 8.150107 2.525567 8 7 0 4.745859 7.199210 3.471098 9 7 0 1.882693 7.727841 8.746249 10 7 0 -0.105262 9.146663 15.942527 11 6 0 5.151647 7.433659 1.444567 12 6 0 4.894550 5.980062 2.920969 13 6 0 4.414099 7.548979 4.828418 14 6 0 2.914244 7.317091 5.135079 15 6 0 2.014252 8.094530 4.123105 16 6 0 1.193722 7.391121 3.236076 17 6 0 0.433817 8.105602 2.322628 18 6 0 0.417216 9.501124 2.306462 19 6 0 1.256604 10.199072 3.160079 20 6 0 2.045143 9.486323 4.023942 21 6 0 2.562566 7.842258 6.470885 22 6 0 2.206069 7.121800 7.593362 23 6 0 1.769392 5.504770 9.340488 24 6 0 1.643080 6.851459 9.725524 25 6 0 1.270713 7.321070 11.068387 26 6 0 1.070120 6.427773 12.128684 27 6 0 0.716160 6.893118 13.384914 28 6 0 0.558519 8.268841 13.596103 29 6 0 0.758813 9.171487 12.542702 30 6 0 1.112023 8.695796 11.291366 31 6 0 0.192505 8.752934 14.890542 32 1 0 5.339532 7.900381 0.486896 33 1 0 4.803809 5.067482 3.491973 34 1 0 1.168344 6.308374 3.198605 35 1 0 -0.298610 9.996234 1.649687 36 1 0 2.576568 8.920309 6.595977 37 1 0 1.619058 4.621715 9.947153 38 1 0 1.191655 5.359528 11.987067 39 1 0 0.562588 6.197439 14.202337 40 1 0 0.636383 10.235972 12.710032 41 1 0 1.268347 9.385567 10.469721 42 1 0 4.668044 8.597158 4.970545 43 1 0 4.998726 6.932042 5.515083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060570 0.000000 3 F 5.655956 5.436144 0.000000 4 O 2.785341 4.951203 4.236154 0.000000 5 H 2.799141 4.441006 4.571678 0.966544 0.000000 6 N 6.810137 5.668651 5.611156 4.194182 4.765869 7 N 6.490652 5.410697 3.612702 4.005693 4.648570 8 N 5.286467 5.479132 3.704660 2.858757 3.632385 9 N 2.601600 7.617706 4.740272 4.200515 4.263261 10 N 9.340379 14.577793 11.584305 11.709331 11.636427 11 C 7.241158 5.501677 4.854534 4.595935 5.169834 12 C 5.540883 5.628382 4.973957 3.035210 3.737588 13 C 4.252021 5.830487 2.983213 2.349542 3.199100 14 C 3.323499 4.909219 2.850776 1.406342 1.951933 15 C 4.525920 3.617725 2.362278 2.463940 2.523161 16 C 5.027886 2.346032 3.632017 2.790915 2.478401 17 C 6.311497 1.347095 4.089984 4.177305 3.810499 18 C 7.048896 2.372396 3.624306 5.064247 4.818955 19 C 6.719454 3.629462 2.369356 4.898542 4.852062 20 C 5.545587 4.066799 1.373747 3.767671 3.882451 21 C 2.805888 5.803017 2.867073 2.393050 2.697837 22 C 1.769249 6.642340 4.177081 2.860976 2.989466 23 C 1.680797 8.372688 6.592480 4.418938 4.366403 24 C 2.560246 8.511897 6.059131 4.890762 4.877693 25 C 3.989368 9.735064 7.067087 6.350124 6.313178 26 C 4.673010 10.798698 8.420024 7.290139 7.217872 27 C 6.051738 11.974361 9.437320 8.631272 8.551702 28 C 6.758030 12.190155 9.294650 9.125742 9.065003 29 C 6.313456 11.265717 8.093152 8.402049 8.371028 30 C 5.006629 10.011796 6.888741 7.019512 7.004804 31 C 8.181778 13.498015 10.540466 10.550439 10.482257 32 H 8.287122 5.793854 5.429730 5.613550 6.125532 33 H 4.975877 6.014634 5.568009 2.731040 3.430582 34 H 4.736784 2.554544 4.532845 2.450273 1.971218 35 H 8.040321 2.585039 4.539364 6.106356 5.797701 36 H 3.755776 6.091027 2.197068 3.374687 3.660616 37 H 2.414056 9.141334 7.660416 5.190184 5.092482 38 H 4.382146 10.827263 8.803121 7.130241 7.041984 39 H 6.736115 12.823553 10.462710 9.411532 9.314580 40 H 7.149983 11.630127 8.229012 9.037240 9.019649 41 H 4.964120 9.353682 5.950234 6.595799 6.614296 42 H 4.915194 6.231124 2.319010 3.301504 4.064216 43 H 3.896502 6.723831 3.876978 2.525761 3.471662 6 7 8 9 10 6 N 0.000000 7 N 2.261252 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001865 6.929314 6.025312 0.000000 10 N 15.551510 14.356893 13.522665 7.599437 0.000000 11 C 1.358384 1.319931 2.080015 8.005446 15.516453 12 C 1.320126 2.205803 1.345761 6.786744 14.303372 13 C 3.592295 2.430312 1.440389 4.667912 12.103744 14 C 4.337847 3.386804 2.477406 3.778010 11.369506 15 C 4.484966 3.304126 2.947607 4.639529 12.053964 16 C 4.470712 3.855084 3.565073 5.563278 12.892757 17 C 5.183236 4.476977 4.553487 6.595820 13.670261 18 C 5.880384 4.692779 5.039081 6.838348 13.650673 19 C 5.869908 4.233053 4.612029 6.140380 12.897799 20 C 5.192213 3.494987 3.581953 5.041709 12.115786 21 C 5.764431 4.599114 3.765502 2.377519 9.926267 22 C 6.732105 5.833475 4.842477 1.342015 8.896677 23 C 8.440706 7.954814 6.795602 2.303910 7.769468 24 C 8.856856 8.010762 6.990423 1.335829 6.853889 25 C 10.279983 9.321060 8.355255 2.435632 5.383617 26 C 11.269800 10.483321 9.437158 3.713666 4.829004 27 C 12.590111 11.707260 10.705882 4.855386 3.506363 28 C 13.002004 11.894166 11.008798 5.056402 2.591695 29 C 12.161603 10.889680 10.103485 4.214295 3.507998 30 C 10.792329 9.567185 8.752207 2.829928 4.828909 31 C 14.406525 13.246613 12.391562 6.454448 1.162049 32 H 2.151230 2.099172 3.122428 8.955246 16.433975 33 H 2.151097 3.232174 2.132617 6.574028 13.991247 34 H 4.292011 4.220760 3.696818 5.770748 13.118137 35 H 6.711829 5.591333 6.048764 7.763046 14.319373 36 H 6.271076 4.752637 4.175269 2.554821 9.726327 37 H 9.155238 8.850609 7.639349 3.340613 7.706681 38 H 11.112711 10.540562 9.409491 4.073002 5.627615 39 H 13.384522 12.610505 11.561263 5.818394 3.488869 40 H 12.663860 11.238484 10.557822 4.853409 3.490796 41 H 10.203365 8.824298 8.115046 2.468974 5.647608 42 H 4.204856 2.496874 2.051500 4.771774 11.977929 43 H 3.976931 3.229472 2.076823 4.558880 11.818918 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516087 0.000000 14 C 4.317342 3.257536 1.548347 0.000000 15 C 4.177866 3.769910 2.560148 1.561566 0.000000 16 C 4.344708 3.973224 3.596012 2.563570 1.398169 17 C 4.845660 4.977356 4.736186 3.831991 2.395750 18 C 5.237568 5.729050 5.113337 4.359613 2.798075 19 C 5.075614 5.576009 4.447036 3.867068 2.435272 20 C 4.529567 4.650756 3.164244 2.587572 1.395663 21 C 5.668701 4.637653 2.492366 1.477787 2.424120 22 C 6.825055 5.510241 3.564098 2.565698 3.609111 23 C 8.803740 7.155608 5.615339 4.720239 5.829913 24 C 9.012394 7.591664 5.669808 4.785901 5.750660 25 C 10.377487 9.017256 6.990710 6.156732 7.027661 26 C 11.481334 9.980417 8.107600 7.287124 8.231570 27 C 12.749024 11.304281 9.344438 8.548164 9.429185 28 C 13.017457 11.747262 9.604998 8.834262 9.585782 29 C 12.061744 10.948391 8.689294 7.934579 8.580535 30 C 10.717789 9.578427 7.347693 6.561151 7.249793 31 C 14.391937 13.155559 10.978056 10.229300 10.940291 32 H 1.081787 3.132147 4.452946 5.275212 4.931247 33 H 3.148278 1.080315 2.845309 3.366154 4.164489 34 H 4.495511 3.750931 3.838010 2.795642 2.181884 35 H 6.026123 6.686905 6.188943 5.445016 3.883762 36 H 5.947957 5.246310 2.895053 2.195121 2.667059 37 H 9.627056 7.870275 6.525533 5.665564 6.792360 38 H 11.451108 9.812779 8.150098 7.331378 8.366528 39 H 13.614273 12.086456 10.224048 9.433932 10.358436 40 H 12.455973 11.492193 9.143900 8.431395 8.956539 41 H 10.017154 9.040490 6.715140 5.953652 6.519408 42 H 3.744346 3.331855 1.087827 2.177488 2.830795 43 H 4.104158 2.765239 1.092661 2.153539 3.492286 16 17 18 19 20 16 C 0.000000 17 C 1.386479 0.000000 18 C 2.432952 1.395715 0.000000 19 C 2.809683 2.400192 1.385772 0.000000 20 C 2.394895 2.719785 2.366453 1.369695 0.000000 21 C 3.541363 4.670006 4.969586 4.268671 2.993026 22 C 4.481442 5.647068 6.067330 5.479515 4.284580 23 C 6.415104 7.602528 8.202240 7.777974 6.647891 24 C 6.527334 7.605133 7.972825 7.379766 6.293822 25 C 7.833002 8.820667 9.069311 8.415725 7.410281 26 C 8.945490 9.968887 10.312507 9.731050 8.717352 27 C 10.172265 11.132115 11.385216 10.759585 9.804014 28 C 10.416527 11.275346 11.357573 10.635963 9.763123 29 C 9.485365 10.280644 10.247241 9.451844 8.621081 30 C 8.160671 9.013686 9.047640 8.270343 7.369606 31 C 11.776398 12.586887 12.608305 11.867072 11.047766 32 H 5.000508 5.241954 5.486566 5.394460 5.087132 33 H 4.300873 5.449254 6.348607 6.247082 5.236352 34 H 1.083693 2.129999 3.399083 3.891890 3.398429 35 H 3.395629 2.136302 1.090364 2.177411 3.374948 36 H 3.942032 4.849396 4.837363 3.896529 2.686661 37 H 7.272488 8.466147 9.145120 8.792194 7.676613 38 H 8.983720 10.075546 10.557778 10.066833 9.009453 39 H 11.049077 12.032670 12.346956 11.765467 10.798817 40 H 9.907554 10.605548 10.431792 9.570143 8.831462 41 H 7.503933 8.289142 8.208323 7.354781 6.493199 42 H 4.066181 5.018144 5.097454 4.181130 2.926821 43 H 4.459000 5.692750 6.155133 5.497546 4.179893 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785181 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803909 3.604219 2.556025 1.470535 0.000000 26 C 6.019871 4.726647 3.019098 2.506585 1.400874 27 C 7.218994 5.984496 4.403884 3.775189 2.420118 28 C 7.413967 6.329535 5.216950 4.262233 2.791924 29 C 6.472043 5.549030 4.971948 3.755124 2.420680 30 C 5.105843 4.165289 3.797461 2.476987 1.401704 31 C 8.794154 7.743635 6.621197 5.691853 4.221569 32 H 6.597200 7.805552 9.842304 10.005811 11.351601 33 H 4.647200 5.271610 6.603335 7.213178 8.658145 34 H 3.873561 4.588293 6.223324 6.566657 7.935333 35 H 6.005822 7.061378 9.143211 8.881380 9.916208 36 H 1.085375 2.089660 4.455309 3.865954 4.925979 37 H 4.831826 3.483582 1.081864 2.240860 2.943642 38 H 6.202549 4.841413 2.712796 2.746675 2.167458 39 H 8.153570 6.872702 5.057050 4.651566 3.403768 40 H 6.954638 6.192115 5.917923 4.623381 3.405000 41 H 4.477443 3.778545 4.072689 2.667575 2.149547 42 H 2.693312 3.888080 6.087811 5.899805 7.096050 43 H 2.770727 3.486285 5.205710 5.384669 6.699896 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429424 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449499 1.429646 2.451172 3.715219 32 H 12.487100 13.738596 13.958695 12.959212 11.629321 33 H 9.507029 10.858734 11.417733 10.729425 9.360795 34 H 8.931417 10.213094 10.598268 9.781477 8.437757 35 H 11.154224 12.180913 12.101050 10.975251 9.830717 36 H 6.252436 7.325318 7.314280 6.223413 4.923614 37 H 2.884832 4.218139 5.266982 5.308232 4.319969 38 H 1.084423 2.128843 3.384370 3.876482 3.408963 39 H 2.147250 1.084314 2.158297 3.411430 3.875232 40 H 3.876657 3.411231 2.158886 1.084489 2.147321 41 H 3.397056 3.874991 3.394878 2.145392 1.084122 42 H 8.300014 9.451071 9.560138 8.541048 7.253123 43 H 7.708952 8.959694 9.316939 8.507609 7.182112 31 32 33 34 35 31 C 0.000000 32 H 15.319392 0.000000 33 H 12.836435 4.164469 0.000000 34 H 11.984554 5.223664 3.852594 0.000000 35 H 13.308165 6.126445 7.329481 4.260448 0.000000 36 H 8.632009 6.781969 5.425838 4.510814 5.821516 37 H 6.598418 10.681201 7.211845 6.970715 10.070296 38 H 4.576426 12.486583 9.235777 8.839566 11.427220 39 H 2.672292 14.623015 11.574829 11.020952 13.143118 40 H 2.674146 13.303370 11.360164 10.304186 11.102383 41 H 4.593617 10.882882 8.935005 7.896091 8.978935 42 H 10.883982 4.586884 3.829258 4.541608 6.136218 43 H 10.691803 5.131910 2.758179 4.519608 7.238254 36 37 38 39 40 36 H 0.000000 37 H 5.533997 0.000000 38 H 6.607647 2.210948 0.000000 39 H 8.326275 4.658930 2.450560 0.000000 40 H 6.548049 6.333958 4.960918 4.306062 0.000000 41 H 4.115070 4.805243 4.303162 4.959302 2.478217 42 H 2.668469 7.061664 8.473435 10.384576 8.879169 43 H 3.314873 6.033491 7.671582 9.781991 9.039539 41 42 43 41 H 0.000000 42 H 6.513099 0.000000 43 H 6.669629 1.782830 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167507 0.0585084 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6481158561 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000029 0.000016 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2900 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1951 1834. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 -0.000000120 -0.000000284 0.000000655 2 9 -0.000001471 -0.000000554 0.000000867 3 9 -0.000000239 0.000000049 -0.000000012 4 8 -0.000001804 -0.000000925 0.000000064 5 1 0.000000437 -0.000000138 0.000000096 6 7 -0.000000492 -0.000000683 -0.000000270 7 7 -0.000002295 -0.000000877 -0.000001367 8 7 0.000000323 -0.000000681 0.000000316 9 7 0.000000629 0.000000119 -0.000000447 10 7 0.000002423 0.000001068 0.000001140 11 6 -0.000001084 0.000000156 -0.000001295 12 6 -0.000003284 -0.000000594 -0.000001527 13 6 -0.000000344 -0.000000208 -0.000000784 14 6 -0.000000051 0.000000573 0.000000406 15 6 -0.000001248 -0.000000061 -0.000000901 16 6 -0.000000654 0.000000179 0.000000461 17 6 -0.000001626 -0.000001013 -0.000000174 18 6 -0.000001184 0.000000582 0.000000813 19 6 -0.000000401 -0.000000648 0.000000607 20 6 -0.000001367 -0.000000565 -0.000001032 21 6 -0.000000066 -0.000000665 0.000000123 22 6 0.000000227 0.000000530 0.000000056 23 6 0.000000932 0.000000681 -0.000000070 24 6 0.000000729 -0.000000128 0.000000271 25 6 0.000000978 0.000000314 0.000000694 26 6 0.000001545 0.000000084 -0.000000024 27 6 0.000001665 0.000000465 0.000001140 28 6 0.000001813 0.000000702 0.000000813 29 6 0.000001591 0.000001058 0.000000127 30 6 0.000001328 0.000000429 0.000000270 31 6 0.000002540 0.000000226 -0.000000716 32 1 -0.000001773 -0.000000605 -0.000000868 33 1 -0.000001057 -0.000000063 -0.000000255 34 1 -0.000000966 -0.000000191 0.000000825 35 1 -0.000001338 -0.000000649 0.000000409 36 1 -0.000000071 0.000000013 -0.000000496 37 1 0.000000812 0.000000218 0.000000293 38 1 0.000001294 0.000000689 0.000000617 39 1 0.000002038 0.000000736 0.000000378 40 1 0.000001750 0.000000373 0.000000112 41 1 0.000001012 0.000000306 0.000000141 42 1 -0.000000563 -0.000000298 -0.000000911 43 1 -0.000000568 0.000000279 -0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 RMS 0.000000922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000994 RMS 0.000000247 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 25 26 DE= -1.03D-10 DEPred=-1.30D-10 R= 7.92D-01 Trust test= 7.92D-01 RLast= 1.51D-04 DXMaxT set to 7.06D-02 ITU= 0 0 -1 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 --- 0.00064 0.00279 0.00461 0.00667 0.00924 Eigenvalues --- 0.01162 0.01474 0.01538 0.01713 0.01795 Eigenvalues --- 0.01817 0.01830 0.01890 0.02046 0.02075 Eigenvalues --- 0.02079 0.02138 0.02143 0.02160 0.02179 Eigenvalues --- 0.02182 0.02184 0.02209 0.02215 0.02246 Eigenvalues --- 0.02320 0.02346 0.02391 0.02452 0.02503 Eigenvalues --- 0.02534 0.03563 0.04602 0.04895 0.05437 Eigenvalues --- 0.05546 0.06240 0.06632 0.07125 0.07411 Eigenvalues --- 0.07659 0.08494 0.09359 0.11353 0.12815 Eigenvalues --- 0.15089 0.15685 0.15805 0.15911 0.15991 Eigenvalues --- 0.16005 0.16006 0.16015 0.16027 0.16087 Eigenvalues --- 0.16176 0.16288 0.18932 0.21632 0.22047 Eigenvalues --- 0.22606 0.23026 0.23456 0.23687 0.23741 Eigenvalues --- 0.23828 0.23961 0.24200 0.24761 0.25032 Eigenvalues --- 0.25077 0.25208 0.25384 0.25848 0.26269 Eigenvalues --- 0.27627 0.28321 0.32199 0.33127 0.34379 Eigenvalues --- 0.34683 0.34816 0.34998 0.35231 0.35326 Eigenvalues --- 0.35369 0.35423 0.35449 0.35529 0.35788 Eigenvalues --- 0.35846 0.35945 0.36276 0.36731 0.39868 Eigenvalues --- 0.40410 0.40909 0.41139 0.41844 0.42485 Eigenvalues --- 0.43280 0.44588 0.45115 0.45728 0.45880 Eigenvalues --- 0.46615 0.46742 0.46883 0.47336 0.48623 Eigenvalues --- 0.49241 0.51078 0.51643 0.52339 0.52424 Eigenvalues --- 0.53887 0.54298 0.54634 0.56058 0.57740 Eigenvalues --- 0.60015 0.66294 1.27078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.89887693D-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= 6.36180989D-04 Quartic linear search produced a step of -0.18194. Iteration 1 RMS(Cart)= 0.00003403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 -0.00000 0.00000 0.00000 3.34340 R2 3.17625 -0.00000 -0.00000 -0.00000 -0.00000 3.17625 R3 2.54564 -0.00000 -0.00000 -0.00000 -0.00000 2.54564 R4 2.59600 0.00000 -0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R7 2.56697 0.00000 0.00000 0.00000 0.00000 2.56697 R8 2.49468 0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 -0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19595 0.00000 -0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 -0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 -0.00000 0.00000 0.00000 2.95093 R22 2.79261 -0.00000 -0.00000 0.00000 -0.00000 2.79261 R23 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 -0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 -0.00000 0.00000 0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 -0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 -0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 0.00000 -0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 -0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 -0.00000 0.00000 0.00000 2.64884 R38 2.61845 0.00000 0.00000 -0.00000 0.00000 2.61845 R39 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 0.00000 -0.00000 0.00000 0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 0.00000 -0.00000 0.00000 0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 -0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 0.00000 -0.00000 0.00000 0.00000 1.90745 A3 1.78742 0.00000 -0.00000 0.00000 -0.00000 1.78742 A4 1.78573 0.00000 -0.00000 0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11307 0.00000 0.00000 -0.00000 -0.00000 2.11307 A7 2.25318 0.00000 -0.00000 0.00000 0.00000 2.25318 A8 1.95705 0.00000 0.00000 -0.00000 0.00000 1.95705 A9 2.01032 -0.00000 0.00000 0.00000 0.00000 2.01032 A10 2.15149 0.00000 -0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 -0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 -0.00000 -0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90906 0.00000 -0.00000 0.00000 0.00000 1.90906 A18 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 -0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 -0.00000 -0.00000 0.00000 -0.00000 1.91456 A21 1.83688 0.00000 -0.00000 0.00000 0.00000 1.83688 A22 1.95707 0.00000 -0.00000 0.00000 0.00000 1.95707 A23 1.95684 -0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93411 -0.00000 0.00000 -0.00001 -0.00000 1.93411 A25 1.93513 0.00000 0.00000 -0.00000 0.00000 1.93513 A26 1.84596 0.00000 -0.00000 0.00001 0.00000 1.84597 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 -0.00000 -0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 0.00000 -0.00000 0.00000 0.00000 2.05965 A30 2.07187 0.00000 0.00000 -0.00000 0.00000 2.07187 A31 2.13926 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07060 0.00000 -0.00000 0.00000 0.00000 2.07060 A33 2.06349 0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A35 2.12869 -0.00000 -0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 -0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 -0.00000 -0.00000 0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 -0.00000 0.00000 0.00000 2.04334 A41 2.08490 0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 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0.00001 -2.17967 D44 1.01763 0.00000 0.00000 0.00001 0.00001 1.01764 D45 0.10064 0.00000 -0.00001 -0.00000 -0.00001 0.10063 D46 -3.03393 0.00000 -0.00000 -0.00000 -0.00001 -3.03393 D47 -1.94678 -0.00000 -0.00001 -0.00000 -0.00001 -1.94679 D48 1.20184 -0.00000 -0.00001 -0.00000 -0.00001 1.20183 D49 2.23868 0.00000 -0.00001 0.00000 -0.00001 2.23867 D50 -0.89589 0.00000 -0.00001 0.00000 -0.00000 -0.89589 D51 -3.10981 0.00000 -0.00000 0.00000 0.00000 -3.10981 D52 -0.02705 0.00000 -0.00000 0.00000 0.00000 -0.02705 D53 -0.02174 0.00000 -0.00000 0.00000 0.00000 -0.02174 D54 3.06101 0.00000 0.00000 0.00000 0.00000 3.06101 D55 0.05272 -0.00000 0.00000 -0.00002 -0.00001 0.05271 D56 -3.12602 0.00000 0.00000 -0.00001 -0.00001 -3.12603 D57 -3.03418 -0.00000 0.00000 -0.00001 -0.00001 -3.03419 D58 0.07027 0.00000 0.00000 -0.00001 -0.00001 0.07026 D59 3.13785 0.00000 -0.00000 0.00000 0.00000 3.13785 D60 -0.05385 -0.00000 -0.00000 0.00000 0.00000 -0.05385 D61 0.05275 -0.00000 -0.00000 0.00001 0.00000 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0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 -0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.138325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200617 5.357297 7.722650 2 9 0 -0.349970 7.417953 1.469682 3 9 0 2.952327 10.149498 4.814107 4 8 0 2.729775 5.925650 5.047758 5 1 0 1.785165 5.732433 4.980047 6 7 0 5.158158 6.088266 1.631976 7 7 0 4.905973 8.150106 2.525553 8 7 0 4.745858 7.199221 3.471096 9 7 0 1.882697 7.727845 8.746250 10 7 0 -0.105272 9.146651 15.942526 11 6 0 5.151661 7.433644 1.444564 12 6 0 4.894541 5.980066 2.920980 13 6 0 4.414099 7.549009 4.828410 14 6 0 2.914248 7.317104 5.135080 15 6 0 2.014245 8.094533 4.123105 16 6 0 1.193713 7.391114 3.236087 17 6 0 0.433801 8.105584 2.322636 18 6 0 0.417199 9.501106 2.306457 19 6 0 1.256589 10.199064 3.160064 20 6 0 2.045130 9.486324 4.023932 21 6 0 2.562571 7.842269 6.470887 22 6 0 2.206078 7.121808 7.593363 23 6 0 1.769413 5.504773 9.340486 24 6 0 1.643088 6.851460 9.725523 25 6 0 1.270717 7.321068 11.068387 26 6 0 1.070069 6.427765 12.128669 27 6 0 0.716105 6.893108 13.384899 28 6 0 0.558516 8.268834 13.596103 29 6 0 0.758866 9.171487 12.542718 30 6 0 1.112078 8.695797 11.291382 31 6 0 0.192498 8.752925 14.890542 32 1 0 5.339555 7.900355 0.486890 33 1 0 4.803793 5.067494 3.491995 34 1 0 1.168339 6.308366 3.198626 35 1 0 -0.298626 9.996209 1.649675 36 1 0 2.576567 8.920320 6.595978 37 1 0 1.619088 4.621715 9.947151 38 1 0 1.191559 5.359517 11.987041 39 1 0 0.562489 6.197424 14.202310 40 1 0 0.636477 10.235974 12.710059 41 1 0 1.268445 9.385572 10.469749 42 1 0 4.668027 8.597195 4.970517 43 1 0 4.998735 6.932094 5.515086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060554 0.000000 3 F 5.655960 5.436146 0.000000 4 O 2.785334 4.951205 4.236155 0.000000 5 H 2.799143 4.440996 4.571680 0.966543 0.000000 6 N 6.810116 5.668676 5.611172 4.194169 4.765845 7 N 6.490652 5.410717 3.612725 4.005691 4.648562 8 N 5.286460 5.479140 3.704668 2.858748 3.632369 9 N 2.601601 7.617695 4.740280 4.200511 4.263269 10 N 9.340379 14.577774 11.584313 11.709326 11.636434 11 C 7.241150 5.501711 4.854560 4.595931 5.169822 12 C 5.540858 5.628382 4.973961 3.035187 3.737553 13 C 4.252027 5.830487 2.983207 2.349543 3.199099 14 C 3.323498 4.909219 2.850776 1.406343 1.951934 15 C 4.525917 3.617724 2.362279 2.463944 2.523161 16 C 5.027874 2.346032 3.632018 2.790918 2.478393 17 C 6.311487 1.347095 4.089986 4.177307 3.810493 18 C 7.048893 2.372397 3.624306 5.064250 4.818953 19 C 6.719456 3.629463 2.369355 4.898544 4.852064 20 C 5.545589 4.066800 1.373747 3.767673 3.882452 21 C 2.805888 5.803016 2.867078 2.393049 2.697845 22 C 1.769250 6.642330 4.177087 2.860971 2.989473 23 C 1.680797 8.372670 6.592485 4.418931 4.366407 24 C 2.560246 8.511881 6.059139 4.890757 4.877699 25 C 3.989369 9.735048 7.067096 6.350120 6.313185 26 C 4.673012 10.798657 8.420036 7.290133 7.217870 27 C 6.051739 11.974322 9.437332 8.631267 8.551701 28 C 6.758032 12.190137 9.294658 9.125737 9.065011 29 C 6.313457 11.265724 8.093158 8.402045 8.371044 30 C 5.006630 10.011806 6.888748 7.019508 7.004821 31 C 8.181778 13.497996 10.540474 10.550434 10.482264 32 H 8.287117 5.793901 5.429762 5.613549 6.125524 33 H 4.975838 6.014623 5.568004 2.731004 3.430534 34 H 4.736763 2.554544 4.532845 2.450274 1.971200 35 H 8.040320 2.585040 4.539364 6.106359 5.797701 36 H 3.755777 6.091029 2.197074 3.374686 3.660624 37 H 2.414054 9.141314 7.660420 5.190175 5.092484 38 H 4.382149 10.827203 8.803136 7.130236 7.041974 39 H 6.736117 12.823498 10.462723 9.411526 9.314574 40 H 7.149984 11.630150 8.229015 9.037236 9.019670 41 H 4.964121 9.353716 5.950237 6.595797 6.614322 42 H 4.915210 6.231112 2.318995 3.301505 4.064215 43 H 3.896511 6.723839 3.876963 2.525769 3.471670 6 7 8 9 10 6 N 0.000000 7 N 2.261252 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001860 6.929327 6.025312 0.000000 10 N 15.551504 14.356909 13.522667 7.599436 0.000000 11 C 1.358384 1.319931 2.080015 8.005454 15.516464 12 C 1.320126 2.205803 1.345761 6.786730 14.303358 13 C 3.592295 2.430310 1.440388 4.667916 12.103749 14 C 4.337847 3.386811 2.477405 3.778009 11.369505 15 C 4.484977 3.304142 2.947611 4.639529 12.053963 16 C 4.470728 3.855102 3.565079 5.563271 12.892745 17 C 5.183255 4.476995 4.553492 6.595817 13.670253 18 C 5.880399 4.692792 5.039082 6.838353 13.650678 19 C 5.869920 4.233066 4.612028 6.140392 12.897813 20 C 5.192224 3.495002 3.581955 5.041718 12.115795 21 C 5.764431 4.599126 3.765502 2.377519 9.926265 22 C 6.732096 5.833483 4.842475 1.342015 8.896677 23 C 8.440686 7.954817 6.795596 2.303909 7.769469 24 C 8.856844 8.010772 6.990421 1.335829 6.853889 25 C 10.279973 9.321073 8.355255 2.435633 5.383617 26 C 11.269796 10.483342 9.437168 3.713668 4.829004 27 C 12.590107 11.707281 10.705891 4.855388 3.506362 28 C 13.001997 11.894181 11.008800 5.056402 2.591694 29 C 12.161592 10.889688 10.103478 4.214293 3.507998 30 C 10.792317 9.567192 8.752198 2.829926 4.828908 31 C 14.406518 13.246629 12.391563 6.454447 1.162049 32 H 2.151231 2.099171 3.122427 8.955259 16.433992 33 H 2.151097 3.232174 2.132617 6.573999 13.991218 34 H 4.292027 4.220776 3.696824 5.770732 13.118115 35 H 6.711841 5.591342 6.048763 7.763055 14.319383 36 H 6.271081 4.752654 4.175272 2.554824 9.726328 37 H 9.155212 8.850608 7.639340 3.340613 7.706685 38 H 11.112712 10.540589 9.409510 4.073006 5.627612 39 H 13.384521 12.610530 11.561278 5.818396 3.488868 40 H 12.663846 11.238487 10.557808 4.853407 3.490797 41 H 10.203349 8.824298 8.115028 2.468970 5.647608 42 H 4.204855 2.496869 2.051500 4.771791 11.977950 43 H 3.976934 3.229468 2.076824 4.558874 11.818911 11 12 13 14 15 11 C 0.000000 12 C 2.087775 0.000000 13 C 3.465216 2.516088 0.000000 14 C 4.317350 3.257525 1.548347 0.000000 15 C 4.177887 3.769905 2.560146 1.561568 0.000000 16 C 4.344735 3.973220 3.596013 2.563571 1.398168 17 C 4.845690 4.977353 4.736185 3.831991 2.395749 18 C 5.237594 5.729045 5.113330 4.359613 2.798074 19 C 5.075636 5.576003 4.447026 3.867068 2.435271 20 C 4.529588 4.650752 3.164235 2.587572 1.395662 21 C 5.668711 4.637642 2.492366 1.477787 2.424124 22 C 6.825059 5.510224 3.564101 2.565697 3.609111 23 C 8.803734 7.155585 5.615344 4.720237 5.829911 24 C 9.012397 7.591646 5.669814 4.785900 5.750658 25 C 10.377494 9.017241 6.990717 6.156732 7.027661 26 C 11.481345 9.980409 8.107620 7.287126 8.231563 27 C 12.749037 11.304273 9.344456 8.548165 9.429179 28 C 13.017466 11.747248 9.605004 8.834261 9.585782 29 C 12.061748 10.948371 8.689287 7.934577 8.580541 30 C 10.717793 9.578406 7.347684 6.561148 7.249801 31 C 14.391946 13.155545 10.978061 10.229298 10.940289 32 H 1.081787 3.132147 4.452945 5.275222 4.931274 33 H 3.148278 1.080315 2.845309 3.366134 4.164474 34 H 4.495536 3.750927 3.838013 2.795640 2.181882 35 H 6.026145 6.686898 6.188935 5.445017 3.883761 36 H 5.947972 5.246304 2.895049 2.195120 2.667064 37 H 9.627045 7.870247 6.525537 5.665561 6.792357 38 H 11.451124 9.812779 8.150131 7.331383 8.366517 39 H 13.614288 12.086453 10.224074 9.433934 10.358426 40 H 12.455975 11.492168 9.143883 8.431390 8.956550 41 H 10.017153 9.040462 6.715117 5.953648 6.519424 42 H 3.744342 3.331857 1.087827 2.177488 2.830784 43 H 4.104155 2.765249 1.092661 2.153538 3.492285 16 17 18 19 20 16 C 0.000000 17 C 1.386479 0.000000 18 C 2.432952 1.395715 0.000000 19 C 2.809683 2.400193 1.385772 0.000000 20 C 2.394895 2.719786 2.366453 1.369695 0.000000 21 C 3.541362 4.670008 4.969592 4.268679 2.993034 22 C 4.481435 5.647064 6.067333 5.479523 4.284586 23 C 6.415092 7.602519 8.202240 7.777980 6.647896 24 C 6.527323 7.605126 7.972827 7.379776 6.293829 25 C 7.832992 8.820661 9.069316 8.415738 7.410290 26 C 8.945465 9.968861 10.312493 9.731051 8.717356 27 C 10.172242 11.132091 11.385205 10.759587 9.804019 28 C 10.416516 11.275338 11.357578 10.635977 9.763133 29 C 9.485368 10.280656 10.247264 9.451870 8.621097 30 C 8.160676 9.013701 9.047666 8.270370 7.369623 31 C 11.776386 12.586879 12.608309 11.867085 11.047775 32 H 5.000543 5.241995 5.486604 5.394492 5.087161 33 H 4.300858 5.449240 6.348593 6.247067 5.236338 34 H 1.083692 2.129999 3.399084 3.891890 3.398428 35 H 3.395629 2.136303 1.090364 2.177411 3.374948 36 H 3.942033 4.849401 4.837373 3.896541 2.686672 37 H 7.272475 8.466136 9.145119 8.792200 7.676617 38 H 8.983685 10.075505 10.557751 10.066826 9.009452 39 H 11.049045 12.032634 12.346933 11.765462 10.798818 40 H 9.907567 10.605573 10.431828 9.570178 8.831482 41 H 7.503953 8.289176 8.208368 7.354822 6.493223 42 H 4.066170 5.018130 5.097432 4.181105 2.926801 43 H 4.459006 5.692753 6.155128 5.497534 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524174 2.221746 1.406335 0.000000 25 C 4.803909 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726650 3.019099 2.506587 1.400874 27 C 7.218996 5.984498 4.403886 3.775191 2.420118 28 C 7.413966 6.329536 5.216951 4.262234 2.791924 29 C 6.472040 5.549029 4.971950 3.755124 2.420680 30 C 5.105841 4.165288 3.797462 2.476987 1.401704 31 C 8.794153 7.743634 6.621198 5.691853 4.221568 32 H 6.597215 7.805560 9.842302 10.005818 11.351613 33 H 4.647177 5.271579 6.603297 7.213145 8.658114 34 H 3.873555 4.588278 6.223302 6.566637 7.935312 35 H 6.005830 7.061384 9.143214 8.881386 9.916217 36 H 1.085375 2.089661 4.455310 3.865956 4.925982 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202555 4.841418 2.712797 2.746678 2.167458 39 H 8.153573 6.872704 5.057051 4.651568 3.403768 40 H 6.954633 6.192112 5.917924 4.623381 3.405000 41 H 4.477437 3.778542 4.072690 2.667574 2.149547 42 H 2.693320 3.888094 6.087829 5.899824 7.096072 43 H 2.770717 3.486282 5.205714 5.384668 6.699894 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487116 13.738613 13.958710 12.959224 11.629331 33 H 9.507007 10.858712 11.417704 10.729389 9.360758 34 H 8.931381 10.213060 10.598247 9.781471 8.437753 35 H 11.154212 12.180903 12.101060 10.975283 9.830751 36 H 6.252443 7.325323 7.314282 6.223411 4.923612 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128841 3.384369 3.876482 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158886 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300052 9.451107 9.560159 8.541053 7.253126 43 H 7.708972 8.959710 9.316934 8.507584 7.182085 31 32 33 34 35 31 C 0.000000 32 H 15.319408 0.000000 33 H 12.836406 4.164469 0.000000 34 H 11.984532 5.223695 3.852578 0.000000 35 H 13.308175 6.126480 7.329464 4.260448 0.000000 36 H 8.632010 6.781990 5.425819 4.510810 5.821528 37 H 6.598421 10.681193 7.211803 6.970692 10.070299 38 H 4.576424 12.486602 9.235764 8.839519 11.427192 39 H 2.672291 14.623033 11.574811 11.020908 13.143095 40 H 2.674146 13.303380 11.360124 10.304190 11.102432 41 H 4.593617 10.882890 8.934962 7.896103 8.978992 42 H 10.884002 4.586878 3.829262 4.541602 6.136194 43 H 10.691796 5.131905 2.758194 4.519619 7.238248 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607657 2.210947 0.000000 39 H 8.326282 4.658931 2.450558 0.000000 40 H 6.548044 6.333963 4.960918 4.306063 0.000000 41 H 4.115063 4.805246 4.303163 4.959302 2.478216 42 H 2.668471 7.061682 8.473488 10.384621 8.879161 43 H 3.314856 6.033495 7.671623 9.782019 9.039500 41 42 43 41 H 0.000000 42 H 6.513083 0.000000 43 H 6.669581 1.782830 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167499 0.0585084 0.0553867 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6478689141 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000041 -0.000024 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2500. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2315 1645. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2500. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1711 224. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000161 -0.000000036 0.000000726 2 9 -0.000001430 -0.000000474 0.000000667 3 9 -0.000000270 -0.000000230 -0.000000347 4 8 -0.000000949 -0.000000498 -0.000000100 5 1 -0.000000282 -0.000000090 0.000000226 6 7 -0.000001426 -0.000000479 -0.000000946 7 7 -0.000000812 -0.000000998 -0.000001114 8 7 -0.000001196 -0.000000754 -0.000000413 9 7 0.000000808 0.000000080 -0.000000480 10 7 0.000002581 0.000000894 0.000000686 11 6 -0.000001569 0.000000279 -0.000001381 12 6 -0.000001283 -0.000000328 -0.000000286 13 6 -0.000000962 -0.000000584 -0.000000450 14 6 -0.000000376 0.000000552 0.000000285 15 6 -0.000000572 -0.000000595 -0.000000136 16 6 -0.000000689 0.000000143 0.000000223 17 6 -0.000001731 -0.000000338 0.000000153 18 6 -0.000000966 -0.000000436 0.000000440 19 6 -0.000000762 -0.000000223 0.000000291 20 6 -0.000001302 -0.000000264 -0.000000230 21 6 -0.000000179 -0.000000451 -0.000000640 22 6 0.000000056 0.000000514 0.000000376 23 6 0.000000638 0.000000432 -0.000000252 24 6 0.000000548 -0.000000065 0.000000971 25 6 0.000001170 0.000000510 0.000000318 26 6 0.000001569 0.000000305 -0.000000040 27 6 0.000001687 0.000000843 0.000000872 28 6 0.000001969 0.000000444 0.000000332 29 6 0.000001553 0.000000766 0.000000381 30 6 0.000001327 0.000000123 0.000000057 31 6 0.000002222 0.000000648 0.000000261 32 1 -0.000001767 -0.000000661 -0.000001031 33 1 -0.000001096 -0.000000224 -0.000000323 34 1 -0.000001166 -0.000000327 0.000000613 35 1 -0.000001544 -0.000000512 0.000000448 36 1 -0.000000119 0.000000056 -0.000000315 37 1 0.000000805 0.000000191 0.000000406 38 1 0.000001355 0.000000494 0.000000492 39 1 0.000002037 0.000000673 0.000000513 40 1 0.000001699 0.000000466 0.000000175 41 1 0.000001024 0.000000363 0.000000085 42 1 -0.000000498 -0.000000241 -0.000000866 43 1 -0.000000264 0.000000031 -0.000000645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002581 RMS 0.000000831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000690 RMS 0.000000150 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 27 DE= -9.05D-11 DEPred=-7.14D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.43D-04 DXMaxT set to 7.06D-02 ITU= 0 0 0 -1 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 --- 0.00063 0.00271 0.00481 0.00645 0.00812 Eigenvalues --- 0.01156 0.01498 0.01548 0.01701 0.01796 Eigenvalues --- 0.01824 0.01884 0.01904 0.02046 0.02075 Eigenvalues --- 0.02080 0.02138 0.02142 0.02157 0.02179 Eigenvalues --- 0.02181 0.02184 0.02210 0.02215 0.02252 Eigenvalues --- 0.02317 0.02338 0.02395 0.02452 0.02502 Eigenvalues --- 0.02538 0.03732 0.04665 0.04859 0.05255 Eigenvalues --- 0.05512 0.06216 0.06642 0.07148 0.07396 Eigenvalues --- 0.07632 0.08494 0.09418 0.11413 0.12726 Eigenvalues --- 0.14768 0.15695 0.15885 0.15924 0.15962 Eigenvalues --- 0.15998 0.16006 0.16017 0.16028 0.16085 Eigenvalues --- 0.16164 0.16227 0.18825 0.21625 0.22038 Eigenvalues --- 0.22576 0.23006 0.23328 0.23668 0.23793 Eigenvalues --- 0.23811 0.23933 0.24197 0.24780 0.25034 Eigenvalues --- 0.25090 0.25171 0.25402 0.25838 0.26215 Eigenvalues --- 0.27644 0.28308 0.32215 0.33143 0.34361 Eigenvalues --- 0.34606 0.34778 0.34974 0.35237 0.35325 Eigenvalues --- 0.35367 0.35384 0.35448 0.35533 0.35786 Eigenvalues --- 0.35857 0.35907 0.36515 0.37042 0.40030 Eigenvalues --- 0.40474 0.40541 0.41178 0.41857 0.42487 Eigenvalues --- 0.43147 0.44215 0.45117 0.45710 0.45865 Eigenvalues --- 0.46620 0.46740 0.46908 0.47365 0.48646 Eigenvalues --- 0.49271 0.51164 0.51699 0.52280 0.52478 Eigenvalues --- 0.53914 0.54460 0.54646 0.55942 0.57466 Eigenvalues --- 0.60091 0.66233 1.26832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.57191096D-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: 0.54754 0.45246 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 -0.00000 0.00000 0.00000 3.34340 R2 3.17625 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 0.00000 -0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 -0.00000 0.00000 0.00000 2.65760 R7 2.56697 0.00000 -0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 0.00000 2.49468 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 -0.00000 0.00000 2.72194 R13 2.53604 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0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11307 0.00000 0.00000 -0.00000 0.00000 2.11307 A7 2.25318 0.00000 -0.00000 0.00000 0.00000 2.25318 A8 1.95705 0.00000 -0.00000 0.00000 0.00000 1.95705 A9 2.01032 -0.00000 -0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 -0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 -0.00000 0.00000 0.00000 1.92511 A13 2.21694 0.00000 -0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 -0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90906 0.00000 -0.00000 0.00000 0.00000 1.90906 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 -0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 -0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.979225D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200601 5.357298 7.722650 2 9 0 -0.349946 7.417964 1.469647 3 9 0 2.952323 10.149497 4.814110 4 8 0 2.729754 5.925650 5.047758 5 1 0 1.785144 5.732437 4.980040 6 7 0 5.158155 6.088263 1.631984 7 7 0 4.905988 8.150102 2.525568 8 7 0 4.745852 7.199215 3.471106 9 7 0 1.882683 7.727846 8.746250 10 7 0 -0.105247 9.146646 15.942539 11 6 0 5.151677 7.433643 1.444578 12 6 0 4.894525 5.980061 2.920986 13 6 0 4.414086 7.549002 4.828419 14 6 0 2.914232 7.317105 5.135080 15 6 0 2.014242 8.094536 4.123097 16 6 0 1.193717 7.391120 3.236069 17 6 0 0.433817 8.105592 2.322610 18 6 0 0.417220 9.501115 2.306432 19 6 0 1.256602 10.199070 3.160049 20 6 0 2.045131 9.486327 4.023925 21 6 0 2.562550 7.842270 6.470885 22 6 0 2.206060 7.121809 7.593362 23 6 0 1.769404 5.504774 9.340487 24 6 0 1.643081 6.851461 9.725525 25 6 0 1.270716 7.321068 11.068392 26 6 0 1.070108 6.427766 12.128682 27 6 0 0.716151 6.893108 13.384914 28 6 0 0.558528 8.268832 13.596111 29 6 0 0.758838 9.171483 12.542718 30 6 0 1.112045 8.695795 11.291379 31 6 0 0.192517 8.752920 14.890552 32 1 0 5.339585 7.900355 0.486907 33 1 0 4.803761 5.067488 3.491997 34 1 0 1.168340 6.308372 3.198611 35 1 0 -0.298596 9.996219 1.649641 36 1 0 2.576545 8.920321 6.595974 37 1 0 1.619082 4.621717 9.947153 38 1 0 1.191626 5.359520 11.987059 39 1 0 0.562565 6.197425 14.202332 40 1 0 0.636423 10.235968 12.710053 41 1 0 1.268381 9.385568 10.469740 42 1 0 4.668020 8.597186 4.970529 43 1 0 4.998716 6.932084 5.515098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060573 0.000000 3 F 5.655959 5.436147 0.000000 4 O 2.785333 4.951205 4.236155 0.000000 5 H 2.799151 4.440999 4.571680 0.966543 0.000000 6 N 6.810114 5.668654 5.611170 4.194172 4.765846 7 N 6.490650 5.410716 3.612729 4.005698 4.648570 8 N 5.286454 5.479129 3.704669 2.858750 3.632370 9 N 2.601601 7.617717 4.740280 4.200510 4.263275 10 N 9.340378 14.577820 11.584317 11.709326 11.636443 11 C 7.241150 5.501702 4.854561 4.595939 5.169829 12 C 5.540852 5.628360 4.973959 3.035186 3.737549 13 C 4.252018 5.830483 2.983208 2.349543 3.199099 14 C 3.323497 4.909219 2.850775 1.406344 1.951935 15 C 4.525924 3.617724 2.362279 2.463944 2.523162 16 C 5.027888 2.346032 3.632018 2.790918 2.478396 17 C 6.311504 1.347095 4.089987 4.177308 3.810496 18 C 7.048908 2.372398 3.624307 5.064250 4.818955 19 C 6.719466 3.629464 2.369355 4.898544 4.852064 20 C 5.545595 4.066800 1.373748 3.767673 3.882452 21 C 2.805888 5.803021 2.867076 2.393048 2.697846 22 C 1.769250 6.642346 4.177085 2.860971 2.989478 23 C 1.680796 8.372698 6.592484 4.418929 4.366415 24 C 2.560246 8.511910 6.059138 4.890756 4.877707 25 C 3.989369 9.735083 7.067097 6.350119 6.313194 26 C 4.673011 10.798707 8.420034 7.290133 7.217884 27 C 6.051739 11.974374 9.437332 8.631266 8.551715 28 C 6.758031 12.190178 9.294660 9.125737 9.065019 29 C 6.313457 11.265750 8.093162 8.402045 8.371047 30 C 5.006630 10.011828 6.888752 7.019508 7.004824 31 C 8.181777 13.498040 10.540477 10.550433 10.482273 32 H 8.287119 5.793898 5.429765 5.613558 6.125534 33 H 4.975827 6.014593 5.567999 2.730996 3.430521 34 H 4.736776 2.554545 4.532844 2.450272 1.971202 35 H 8.040337 2.585040 4.539365 6.106360 5.797703 36 H 3.755778 6.091031 2.197071 3.374685 3.660623 37 H 2.414053 9.141344 7.660419 5.190174 5.092493 38 H 4.382148 10.827262 8.803132 7.130235 7.041992 39 H 6.736115 12.823559 10.462721 9.411525 9.314590 40 H 7.149983 11.630168 8.229021 9.037236 9.019670 41 H 4.964121 9.353722 5.950244 6.595796 6.614319 42 H 4.915201 6.231109 2.318998 3.301506 4.064215 43 H 3.896496 6.723834 3.876964 2.525768 3.471669 6 7 8 9 10 6 N 0.000000 7 N 2.261252 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929326 6.025308 0.000000 10 N 15.551498 14.356904 13.522659 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005454 15.516460 12 C 1.320126 2.205802 1.345761 6.786726 14.303351 13 C 3.592296 2.430311 1.440388 4.667910 12.103739 14 C 4.337847 3.386816 2.477406 3.778009 11.369506 15 C 4.484971 3.304146 2.947607 4.639539 12.053978 16 C 4.470715 3.855103 3.565071 5.563286 12.892772 17 C 5.183237 4.476995 4.553483 6.595836 13.670291 18 C 5.880383 4.692792 5.039074 6.838372 13.650716 19 C 5.869909 4.233067 4.612023 6.140405 12.897840 20 C 5.192219 3.495007 3.581953 5.041726 12.115811 21 C 5.764431 4.599129 3.765502 2.377519 9.926267 22 C 6.732095 5.833483 4.842471 1.342015 8.896677 23 C 8.440682 7.954812 6.795588 2.303909 7.769468 24 C 8.856840 8.010768 6.990414 1.335829 6.853888 25 C 10.279969 9.321069 8.355248 2.435634 5.383616 26 C 11.269785 10.483330 9.437153 3.713668 4.829003 27 C 12.590097 11.707270 10.705877 4.855388 3.506361 28 C 13.001991 11.894176 11.008792 5.056402 2.591694 29 C 12.161593 10.889690 10.103478 4.214295 3.507998 30 C 10.792319 9.567196 8.752199 2.829928 4.828908 31 C 14.406512 13.246623 12.391555 6.454447 1.162050 32 H 2.151231 2.099171 3.122428 8.955260 16.433989 33 H 2.151098 3.232173 2.132616 6.573992 13.991208 34 H 4.292015 4.220778 3.696816 5.770745 13.118138 35 H 6.711822 5.591341 6.048754 7.763076 14.319430 36 H 6.271081 4.752657 4.175273 2.554825 9.726331 37 H 9.155207 8.850603 7.639331 3.340612 7.706682 38 H 11.112695 10.540571 9.409488 4.073005 5.627612 39 H 13.384506 12.610515 11.561258 5.818396 3.488867 40 H 12.663851 11.238494 10.557813 4.853408 3.490797 41 H 10.203356 8.824309 8.115037 2.468972 5.647608 42 H 4.204855 2.496867 2.051499 4.771784 11.977938 43 H 3.976937 3.229466 2.076825 4.558864 11.818894 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516088 0.000000 14 C 4.317354 3.257523 1.548347 0.000000 15 C 4.177887 3.769895 2.560145 1.561567 0.000000 16 C 4.344732 3.973204 3.596009 2.563570 1.398167 17 C 4.845684 4.977334 4.736181 3.831991 2.395749 18 C 5.237587 5.729028 5.113326 4.359613 2.798074 19 C 5.075632 5.575991 4.447024 3.867067 2.435271 20 C 4.529588 4.650745 3.164235 2.587572 1.395662 21 C 5.668714 4.637641 2.492365 1.477787 2.424127 22 C 6.825060 5.510221 3.564096 2.565697 3.609118 23 C 8.803732 7.155577 5.615333 4.720236 5.829921 24 C 9.012395 7.591639 5.669804 4.785900 5.750670 25 C 10.377491 9.017234 6.990707 6.156732 7.027674 26 C 11.481336 9.980395 8.107601 7.287125 8.231580 27 C 12.749028 11.304259 9.344439 8.548164 9.429196 28 C 13.017462 11.747240 9.604994 8.834262 9.585796 29 C 12.061751 10.948370 8.689286 7.934579 8.580552 30 C 10.717796 9.578406 7.347685 6.561150 7.249810 31 C 14.391942 13.155537 10.978050 10.229299 10.940304 32 H 1.081787 3.132147 4.452946 5.275228 4.931277 33 H 3.148279 1.080315 2.845308 3.366127 4.164459 34 H 4.495535 3.750909 3.838008 2.795638 2.181881 35 H 6.026137 6.686879 6.188932 5.445016 3.883761 36 H 5.947974 5.246304 2.895052 2.195119 2.667064 37 H 9.627042 7.870238 6.525525 5.665561 6.792367 38 H 11.451109 9.812758 8.150105 7.331380 8.366536 39 H 13.614275 12.086435 10.224051 9.433933 10.358445 40 H 12.455981 11.492172 9.143887 8.431394 8.956558 41 H 10.017163 9.040470 6.715127 5.953651 6.519429 42 H 3.744340 3.331857 1.087827 2.177488 2.830784 43 H 4.104156 2.765253 1.092661 2.153538 3.492284 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432952 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541366 4.670014 4.969596 4.268682 2.993035 22 C 4.481447 5.647078 6.067345 5.479531 4.284591 23 C 6.415110 7.602542 8.202261 7.777994 6.647904 24 C 6.527343 7.605150 7.972851 7.379792 6.293839 25 C 7.833014 8.820690 9.069344 8.415758 7.410302 26 C 8.945495 9.968902 10.312533 9.731078 8.717370 27 C 10.172273 11.132134 11.385246 10.759616 9.804035 28 C 10.416541 11.275373 11.357612 10.636001 9.763147 29 C 9.485385 10.280679 10.247288 9.451887 8.621108 30 C 8.160691 9.013720 9.047685 8.270385 7.369633 31 C 11.776412 12.586915 12.608346 11.867112 11.047789 32 H 5.000544 5.241993 5.486601 5.394491 5.087164 33 H 4.300835 5.449215 6.348571 6.247052 5.236327 34 H 1.083692 2.130000 3.399084 3.891889 3.398427 35 H 3.395629 2.136302 1.090364 2.177412 3.374948 36 H 3.942034 4.849402 4.837373 3.896541 2.686670 37 H 7.272494 8.466161 9.145142 8.792214 7.676625 38 H 8.983721 10.075553 10.557796 10.066855 9.009468 39 H 11.049081 12.032683 12.346981 11.765495 10.798835 40 H 9.907578 10.605589 10.431845 9.570191 8.831491 41 H 7.503958 8.289183 8.208375 7.354828 6.493229 42 H 4.066168 5.018128 5.097431 4.181105 2.926803 43 H 4.459002 5.692750 6.155125 5.497533 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470536 0.000000 26 C 6.019873 4.726649 3.019099 2.506587 1.400874 27 C 7.218996 5.984498 4.403885 3.775191 2.420118 28 C 7.413967 6.329536 5.216950 4.262233 2.791923 29 C 6.472043 5.549030 4.971949 3.755124 2.420680 30 C 5.105843 4.165289 3.797461 2.476987 1.401704 31 C 8.794154 7.743634 6.621197 5.691853 4.221567 32 H 6.597218 7.805563 9.842301 10.005818 11.351612 33 H 4.647172 5.271572 6.603285 7.213136 8.658105 34 H 3.873557 4.588287 6.223319 6.566654 7.935332 35 H 6.005834 7.061398 9.143239 8.881414 9.916251 36 H 1.085375 2.089662 4.455310 3.865957 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202553 4.841417 2.712798 2.746677 2.167458 39 H 8.153572 6.872703 5.057051 4.651567 3.403768 40 H 6.954637 6.192114 5.917923 4.623381 3.405000 41 H 4.477441 3.778544 4.072689 2.667574 2.149547 42 H 2.693319 3.888089 6.087817 5.899814 7.096061 43 H 2.770716 3.486273 5.205696 5.384653 6.699877 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429426 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715432 2.449498 1.429645 2.451172 3.715217 32 H 12.487108 13.738606 13.958708 12.959228 11.629336 33 H 9.506989 10.858695 11.417694 10.729386 9.360755 34 H 8.931409 10.213089 10.598268 9.781484 8.437764 35 H 11.154259 12.180954 12.101102 10.975312 9.830774 36 H 6.252443 7.325324 7.314284 6.223416 4.923617 37 H 2.884832 4.218140 5.266984 5.308234 4.319970 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300031 9.451087 9.560147 8.541052 7.253126 43 H 7.708942 8.959682 9.316917 8.507579 7.182083 31 32 33 34 35 31 C 0.000000 32 H 15.319405 0.000000 33 H 12.836395 4.164470 0.000000 34 H 11.984555 5.223699 3.852552 0.000000 35 H 13.308220 6.126474 7.329441 4.260448 0.000000 36 H 8.632013 6.781992 5.425816 4.510809 5.821529 37 H 6.598419 10.681192 7.211791 6.970710 10.070326 38 H 4.576424 12.486589 9.235740 8.839553 11.427246 39 H 2.672291 14.623022 11.574791 11.020942 13.143153 40 H 2.674147 13.303388 11.360125 10.304197 11.102452 41 H 4.593616 10.882900 8.934966 7.896104 8.979000 42 H 10.883991 4.586876 3.829262 4.541599 6.136193 43 H 10.691779 5.131905 2.758199 4.519614 7.238245 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607655 2.210948 0.000000 39 H 8.326281 4.658931 2.450558 0.000000 40 H 6.548050 6.333960 4.960918 4.306063 0.000000 41 H 4.115071 4.805243 4.303163 4.959302 2.478216 42 H 2.668474 7.061668 8.473458 10.384595 8.879168 43 H 3.314859 6.033476 7.671582 9.781983 9.039503 41 42 43 41 H 0.000000 42 H 6.513096 0.000000 43 H 6.669592 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167508 0.0585083 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475604801 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000028 0.000016 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2932 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3218 1007. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000180 0.000000067 0.000000323 2 9 -0.000001474 -0.000000376 0.000000673 3 9 -0.000000433 -0.000000244 -0.000000355 4 8 -0.000000446 -0.000000135 -0.000000160 5 1 -0.000000718 -0.000000130 0.000000301 6 7 -0.000001432 -0.000000537 -0.000000813 7 7 -0.000000953 -0.000000490 -0.000000881 8 7 -0.000001039 -0.000000561 -0.000000855 9 7 0.000000624 0.000000157 -0.000000097 10 7 0.000002626 0.000000797 0.000000418 11 6 -0.000001680 -0.000000276 -0.000000802 12 6 -0.000001232 -0.000000391 -0.000000492 13 6 -0.000000861 -0.000000361 -0.000000517 14 6 -0.000000521 -0.000000087 0.000000071 15 6 -0.000000587 -0.000000367 0.000000027 16 6 -0.000000853 -0.000000212 0.000000270 17 6 -0.000001447 -0.000000093 0.000000401 18 6 -0.000001111 -0.000000638 0.000000387 19 6 -0.000001057 -0.000000264 -0.000000012 20 6 -0.000000854 -0.000000290 -0.000000136 21 6 -0.000000116 -0.000000130 -0.000000543 22 6 0.000000151 0.000000156 0.000000321 23 6 0.000000641 0.000000198 0.000000026 24 6 0.000000671 0.000000225 0.000000643 25 6 0.000001183 0.000000469 0.000000187 26 6 0.000001485 0.000000484 0.000000227 27 6 0.000001747 0.000000800 0.000000529 28 6 0.000001968 0.000000472 0.000000238 29 6 0.000001615 0.000000517 0.000000366 30 6 0.000001289 0.000000226 0.000000089 31 6 0.000002146 0.000000832 0.000000706 32 1 -0.000001772 -0.000000656 -0.000000988 33 1 -0.000001079 -0.000000351 -0.000000461 34 1 -0.000001163 -0.000000328 0.000000428 35 1 -0.000001484 -0.000000403 0.000000465 36 1 -0.000000115 0.000000038 -0.000000213 37 1 0.000000771 0.000000217 0.000000433 38 1 0.000001353 0.000000416 0.000000450 39 1 0.000002007 0.000000649 0.000000589 40 1 0.000001691 0.000000541 0.000000217 41 1 0.000001055 0.000000354 0.000000073 42 1 -0.000000561 -0.000000159 -0.000000862 43 1 -0.000000216 -0.000000135 -0.000000672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002626 RMS 0.000000799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000066 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 28 DE= -1.82D-12 DEPred=-1.98D-11 R= 9.19D-02 Trust test= 9.19D-02 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 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 --- 0.00063 0.00275 0.00485 0.00638 0.00758 Eigenvalues --- 0.01160 0.01509 0.01553 0.01702 0.01796 Eigenvalues --- 0.01822 0.01874 0.01917 0.02050 0.02075 Eigenvalues --- 0.02080 0.02131 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02186 0.02210 0.02215 0.02260 Eigenvalues --- 0.02323 0.02350 0.02398 0.02452 0.02503 Eigenvalues --- 0.02544 0.03668 0.04653 0.04895 0.05320 Eigenvalues --- 0.05504 0.06247 0.06643 0.07153 0.07439 Eigenvalues --- 0.07635 0.08494 0.09414 0.11395 0.12723 Eigenvalues --- 0.14842 0.15675 0.15839 0.15932 0.15947 Eigenvalues --- 0.15999 0.16006 0.16016 0.16025 0.16097 Eigenvalues --- 0.16146 0.16292 0.18818 0.21540 0.22038 Eigenvalues --- 0.22565 0.23002 0.23218 0.23672 0.23776 Eigenvalues --- 0.23813 0.23910 0.24185 0.24838 0.25064 Eigenvalues --- 0.25108 0.25160 0.25451 0.25845 0.26282 Eigenvalues --- 0.27670 0.28341 0.32123 0.33020 0.34350 Eigenvalues --- 0.34452 0.34774 0.34975 0.35238 0.35325 Eigenvalues --- 0.35364 0.35382 0.35448 0.35534 0.35790 Eigenvalues --- 0.35867 0.35910 0.36480 0.37034 0.40065 Eigenvalues --- 0.40516 0.40844 0.41207 0.41862 0.42488 Eigenvalues --- 0.43098 0.44289 0.45259 0.45760 0.45908 Eigenvalues --- 0.46635 0.46792 0.47002 0.47385 0.48708 Eigenvalues --- 0.49330 0.51030 0.51729 0.52349 0.52452 Eigenvalues --- 0.53748 0.54448 0.54779 0.55875 0.57451 Eigenvalues --- 0.59950 0.65508 1.26917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.77830770D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.29731757D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04905 0.00000 0.00000 0.00000 0.00000 2.04905 R42 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 -0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11307 -0.00000 0.00000 -0.00000 -0.00000 2.11307 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90906 0.00000 0.00000 0.00000 0.00000 1.90906 A18 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93411 -0.00000 0.00000 -0.00000 -0.00000 1.93411 A25 1.93513 0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 -0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 -0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07060 -0.00000 0.00000 0.00000 0.00000 2.07060 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 -0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00000 0.00000 3.13751 D5 -2.86445 0.00000 0.00000 0.00000 0.00000 -2.86445 D6 -0.76024 -0.00000 0.00000 -0.00000 -0.00000 -0.76024 D7 1.31341 -0.00000 0.00000 -0.00000 -0.00000 1.31341 D8 0.00213 0.00000 0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13611 D10 -0.00502 -0.00000 0.00000 0.00000 0.00000 -0.00502 D11 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13806 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10796 0.00000 0.00000 0.00000 0.00000 -3.10796 D14 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D15 -3.13258 -0.00000 0.00000 -0.00000 -0.00000 -3.13258 D16 0.00643 -0.00000 0.00000 -0.00000 -0.00000 0.00642 D17 -3.13658 0.00000 0.00000 -0.00000 -0.00000 -3.13658 D18 3.10576 0.00000 0.00000 -0.00000 -0.00000 3.10576 D19 -0.03724 0.00000 0.00000 0.00000 0.00000 -0.03724 D20 1.78163 0.00000 0.00000 0.00001 0.00001 1.78164 D21 -0.33357 0.00000 0.00000 0.00001 0.00001 -0.33356 D22 -2.41294 0.00000 0.00000 0.00001 0.00001 -2.41292 D23 -1.31354 0.00000 0.00000 0.00001 0.00001 -1.31353 D24 2.85444 0.00000 0.00000 0.00001 0.00001 2.85445 D25 0.77508 0.00000 0.00000 0.00001 0.00001 0.77509 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08017 -0.00000 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-3.10808 D64 0.08496 0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 -0.00000 0.00000 -0.00000 -0.00000 0.08437 D66 -3.00578 0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05113 -0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 -0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08270 -0.00000 0.00000 0.00000 0.00000 0.08270 D72 -3.11815 -0.00000 0.00000 0.00000 0.00000 -3.11814 D73 -3.06581 -0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D76 3.13500 0.00000 0.00000 0.00000 0.00000 3.13500 D77 -3.13212 -0.00000 0.00000 -0.00001 -0.00001 -3.13213 D78 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D79 -3.09280 -0.00000 0.00000 -0.00006 -0.00006 -3.09286 D80 0.04960 -0.00000 0.00000 -0.00006 -0.00006 0.04954 D81 0.05906 -0.00000 0.00000 -0.00006 -0.00006 0.05900 D82 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0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-9.655669D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200624 5.357295 7.722659 2 9 0 -0.349948 7.417933 1.469655 3 9 0 2.952308 10.149494 4.814109 4 8 0 2.729770 5.925646 5.047762 5 1 0 1.785161 5.732426 4.980047 6 7 0 5.158148 6.088290 1.631970 7 7 0 4.905989 8.150123 2.525568 8 7 0 4.745851 7.199231 3.471099 9 7 0 1.882690 7.727843 8.746253 10 7 0 -0.105259 9.146656 15.942533 11 6 0 5.151673 7.433671 1.444572 12 6 0 4.894521 5.980080 2.920971 13 6 0 4.414089 7.549010 4.828415 14 6 0 2.914238 7.317102 5.135082 15 6 0 2.014240 8.094525 4.123100 16 6 0 1.193718 7.391102 3.236075 17 6 0 0.433812 8.105568 2.322616 18 6 0 0.417205 9.501091 2.306436 19 6 0 1.256584 10.199053 3.160050 20 6 0 2.045119 9.486317 4.023927 21 6 0 2.562556 7.842266 6.470887 22 6 0 2.206072 7.121806 7.593366 23 6 0 1.769422 5.504772 9.340494 24 6 0 1.643089 6.851459 9.725529 25 6 0 1.270720 7.321067 11.068393 26 6 0 1.070045 6.427764 12.128669 27 6 0 0.716083 6.893108 13.384900 28 6 0 0.558523 8.268837 13.596109 29 6 0 0.758898 9.171490 12.542730 30 6 0 1.112108 8.695799 11.291393 31 6 0 0.192508 8.752929 14.890548 32 1 0 5.339581 7.900389 0.486903 33 1 0 4.803756 5.067504 3.491977 34 1 0 1.168348 6.308355 3.198619 35 1 0 -0.298615 9.996188 1.649645 36 1 0 2.576544 8.920318 6.595974 37 1 0 1.619108 4.621713 9.947160 38 1 0 1.191510 5.359513 11.987037 39 1 0 0.562446 6.197423 14.202306 40 1 0 0.636532 10.235979 12.710074 41 1 0 1.268495 9.385574 10.469765 42 1 0 4.668015 8.597196 4.970526 43 1 0 4.998727 6.932096 5.515090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060573 0.000000 3 F 5.655958 5.436147 0.000000 4 O 2.785335 4.951205 4.236155 0.000000 5 H 2.799152 4.440999 4.571679 0.966543 0.000000 6 N 6.810124 5.668635 5.611160 4.194176 4.765848 7 N 6.490658 5.410723 3.612724 4.005708 4.648580 8 N 5.286461 5.479122 3.704663 2.858753 3.632372 9 N 2.601600 7.617716 4.740277 4.200511 4.263274 10 N 9.340380 14.577810 11.584309 11.709327 11.636441 11 C 7.241160 5.501701 4.854553 4.595948 5.169838 12 C 5.540862 5.628339 4.973950 3.035186 3.737546 13 C 4.252022 5.830480 2.983207 2.349544 3.199099 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525925 3.617724 2.362279 2.463944 2.523162 16 C 5.027889 2.346032 3.632018 2.790918 2.478396 17 C 6.311504 1.347095 4.089987 4.177308 3.810496 18 C 7.048908 2.372398 3.624307 5.064250 4.818955 19 C 6.719466 3.629464 2.369356 4.898544 4.852065 20 C 5.545595 4.066800 1.373748 3.767673 3.882452 21 C 2.805888 5.803022 2.867075 2.393048 2.697846 22 C 1.769250 6.642346 4.177084 2.860971 2.989478 23 C 1.680796 8.372695 6.592482 4.418931 4.366414 24 C 2.560246 8.511906 6.059136 4.890757 4.877706 25 C 3.989369 9.735077 7.067093 6.350120 6.313192 26 C 4.673012 10.798675 8.420034 7.290134 7.217872 27 C 6.051740 11.974344 9.437330 8.631268 8.551705 28 C 6.758032 12.190170 9.294654 9.125738 9.065018 29 C 6.313458 11.265766 8.093152 8.402046 8.371054 30 C 5.006630 10.011848 6.888742 7.019509 7.004832 31 C 8.181779 13.498031 10.540470 10.550434 10.482271 32 H 8.287130 5.793902 5.429757 5.613569 6.125545 33 H 4.975836 6.014563 5.567990 2.730988 3.430509 34 H 4.736775 2.554545 4.532844 2.450272 1.971202 35 H 8.040337 2.585040 4.539365 6.106359 5.797703 36 H 3.755778 6.091032 2.197069 3.374685 3.660623 37 H 2.414052 9.141341 7.660417 5.190175 5.092492 38 H 4.382150 10.827211 8.803137 7.130238 7.041974 39 H 6.736117 12.823514 10.462721 9.411526 9.314575 40 H 7.149984 11.630200 8.229007 9.037237 9.019682 41 H 4.964121 9.353766 5.950230 6.595797 6.614335 42 H 4.915202 6.231109 2.318997 3.301506 4.064215 43 H 3.896503 6.723831 3.876965 2.525768 3.471669 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001861 6.929328 6.025311 0.000000 10 N 15.551504 14.356903 13.522663 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516460 12 C 1.320126 2.205802 1.345761 6.786731 14.303359 13 C 3.592296 2.430311 1.440389 4.667913 12.103743 14 C 4.337846 3.386822 2.477406 3.778009 11.369505 15 C 4.484960 3.304151 2.947603 4.639537 12.053973 16 C 4.470702 3.855112 3.565067 5.563285 12.892765 17 C 5.183219 4.477002 4.553476 6.595834 13.670281 18 C 5.880361 4.692793 5.039065 6.838370 13.650705 19 C 5.869889 4.233065 4.612014 6.140403 12.897830 20 C 5.192205 3.495006 3.581946 5.041724 12.115802 21 C 5.764430 4.599130 3.765502 2.377520 9.926265 22 C 6.732099 5.833487 4.842474 1.342015 8.896677 23 C 8.440693 7.954820 6.795596 2.303909 7.769471 24 C 8.856849 8.010773 6.990420 1.335829 6.853889 25 C 10.279977 9.321072 8.355254 2.435634 5.383617 26 C 11.269806 10.483346 9.437173 3.713669 4.829003 27 C 12.590117 11.707284 10.705895 4.855388 3.506361 28 C 13.001999 11.894177 11.008797 5.056402 2.591694 29 C 12.161587 10.889678 10.103469 4.214293 3.507998 30 C 10.792313 9.567183 8.752189 2.829925 4.828908 31 C 14.406519 13.246623 12.391559 6.454446 1.162050 32 H 2.151231 2.099171 3.122429 8.955262 16.433988 33 H 2.151099 3.232173 2.132615 6.573997 13.991221 34 H 4.292007 4.220790 3.696815 5.770743 13.118131 35 H 6.711799 5.591341 6.048744 7.763075 14.319418 36 H 6.271077 4.752655 4.175270 2.554825 9.726328 37 H 9.155220 8.850610 7.639338 3.340613 7.706688 38 H 11.112730 10.540601 9.409522 4.073008 5.627611 39 H 13.384534 12.610536 11.561285 5.818397 3.488867 40 H 12.663836 11.238471 10.557794 4.853405 3.490798 41 H 10.203338 8.824283 8.115013 2.468968 5.647608 42 H 4.204854 2.496863 2.051498 4.771784 11.977938 43 H 3.976940 3.229464 2.076826 4.558871 11.818905 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516089 0.000000 14 C 4.317357 3.257520 1.548347 0.000000 15 C 4.177886 3.769883 2.560143 1.561567 0.000000 16 C 4.344732 3.973187 3.596007 2.563570 1.398167 17 C 4.845681 4.977314 4.736179 3.831991 2.395749 18 C 5.237577 5.729008 5.113324 4.359612 2.798073 19 C 5.075620 5.575974 4.447022 3.867067 2.435270 20 C 4.529581 4.650731 3.164234 2.587571 1.395662 21 C 5.668715 4.637640 2.492366 1.477787 2.424127 22 C 6.825064 5.510224 3.564098 2.565697 3.609118 23 C 8.803741 7.155588 5.615339 4.720237 5.829919 24 C 9.012402 7.591648 5.669810 4.785901 5.750668 25 C 10.377496 9.017243 6.990712 6.156733 7.027671 26 C 11.481354 9.980418 8.107622 7.287128 8.231570 27 C 12.749043 11.304281 9.344457 8.548166 9.429186 28 C 13.017465 11.747249 9.604998 8.834261 9.585792 29 C 12.061741 10.948366 8.689275 7.934576 8.580554 30 C 10.717787 9.578400 7.347672 6.561147 7.249814 31 C 14.391943 13.155546 10.978054 10.229298 10.940299 32 H 1.081787 3.132148 4.452946 5.275232 4.931278 33 H 3.148279 1.080315 2.845309 3.366119 4.164442 34 H 4.495542 3.750896 3.838007 2.795638 2.181881 35 H 6.026125 6.686857 6.188929 5.445016 3.883761 36 H 5.947971 5.246301 2.895051 2.195119 2.667064 37 H 9.627052 7.870250 6.525530 5.665561 6.792366 38 H 11.451140 9.812795 8.150140 7.331387 8.366522 39 H 13.614298 12.086465 10.224078 9.433937 10.358431 40 H 12.455962 11.492158 9.143866 8.431388 8.956564 41 H 10.017141 9.040451 6.715099 5.953645 6.519440 42 H 3.744338 3.331858 1.087827 2.177488 2.830783 43 H 4.104156 2.765257 1.092661 2.153539 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541367 4.670014 4.969596 4.268682 2.993035 22 C 4.481447 5.647079 6.067345 5.479531 4.284590 23 C 6.415108 7.602539 8.202258 7.777992 6.647902 24 C 6.527340 7.605147 7.972847 7.379789 6.293836 25 C 7.833010 8.820684 9.069338 8.415752 7.410297 26 C 8.945476 9.968876 10.312508 9.731061 8.717360 27 C 10.172255 11.132109 11.385221 10.759598 9.804023 28 C 10.416535 11.275365 11.357603 10.635993 9.763140 29 C 9.485393 10.280690 10.247298 9.451891 8.621107 30 C 8.160702 9.013735 9.047699 8.270392 7.369633 31 C 11.776406 12.586906 12.608335 11.867102 11.047782 32 H 5.000549 5.241995 5.486595 5.394482 5.087158 33 H 4.300810 5.449188 6.348545 6.247031 5.236311 34 H 1.083692 2.130000 3.399084 3.891889 3.398427 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942034 4.849403 4.837374 3.896541 2.686670 37 H 7.272492 8.466158 9.145139 8.792212 7.676623 38 H 8.983691 10.075512 10.557758 10.066830 9.009455 39 H 11.049054 12.032647 12.346945 11.765469 10.798821 40 H 9.907596 10.605613 10.431868 9.570203 8.831493 41 H 7.503984 8.289218 8.208409 7.354850 6.493237 42 H 4.066168 5.018127 5.097430 4.181104 2.926802 43 H 4.459000 5.692748 6.155123 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604221 2.556026 1.470536 0.000000 26 C 6.019876 4.726651 3.019100 2.506587 1.400873 27 C 7.218998 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329536 5.216953 4.262234 2.791924 29 C 6.472039 5.549029 4.971951 3.755124 2.420680 30 C 5.105839 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621200 5.691853 4.221568 32 H 6.597220 7.805567 9.842311 10.005824 11.351616 33 H 4.647170 5.271575 6.603297 7.213146 8.658116 34 H 3.873557 4.588287 6.223316 6.566650 7.935327 35 H 6.005835 7.061399 9.143236 8.881410 9.916245 36 H 1.085375 2.089662 4.455311 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240861 2.943646 38 H 6.202559 4.841421 2.712798 2.746679 2.167458 39 H 8.153575 6.872705 5.057052 4.651568 3.403768 40 H 6.954631 6.192111 5.917925 4.623381 3.405000 41 H 4.477434 3.778541 4.072691 2.667574 2.149547 42 H 2.693318 3.888088 6.087820 5.899816 7.096063 43 H 2.770719 3.486279 5.205706 5.384663 6.699889 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715432 2.449498 1.429645 2.451172 3.715218 32 H 12.487124 13.738619 13.958708 12.959217 11.629325 33 H 9.507016 10.858721 11.417706 10.729385 9.360752 34 H 8.931389 10.213070 10.598263 9.781492 8.437775 35 H 11.154229 12.180925 12.101092 10.975325 9.830792 36 H 6.252446 7.325326 7.314282 6.223409 4.923611 37 H 2.884834 4.218144 5.266990 5.308240 4.319975 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300051 9.451104 9.560148 8.541035 7.253107 43 H 7.708977 8.959713 9.316928 8.507570 7.182070 31 32 33 34 35 31 C 0.000000 32 H 15.319405 0.000000 33 H 12.836408 4.164470 0.000000 34 H 11.984549 5.223711 3.852526 0.000000 35 H 13.308208 6.126466 7.329413 4.260448 0.000000 36 H 8.632010 6.781989 5.425813 4.510808 5.821530 37 H 6.598425 10.681203 7.211803 6.970707 10.070323 38 H 4.576423 12.486618 9.235780 8.839521 11.427200 39 H 2.672291 14.623043 11.574825 11.020914 13.143110 40 H 2.674147 13.303367 11.360115 10.304215 11.102482 41 H 4.593616 10.882878 8.934950 7.896130 8.979042 42 H 10.883991 4.586874 3.829263 4.541599 6.136191 43 H 10.691790 5.131904 2.758207 4.519612 7.238243 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607663 2.210947 0.000000 39 H 8.326285 4.658934 2.450557 0.000000 40 H 6.548040 6.333967 4.960918 4.306063 0.000000 41 H 4.115059 4.805249 4.303163 4.959302 2.478216 42 H 2.668472 7.061670 8.473495 10.384622 8.879138 43 H 3.314862 6.033484 7.671637 9.782027 9.039480 41 42 43 41 H 0.000000 42 H 6.513057 0.000000 43 H 6.669557 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167512 0.0585083 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6477475076 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000058 -0.000033 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2304 2127. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2988 859. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 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 0.000000143 0.000000042 0.000000207 2 9 -0.000001469 -0.000000349 0.000000705 3 9 -0.000000496 -0.000000226 -0.000000409 4 8 -0.000000401 -0.000000233 -0.000000135 5 1 -0.000000732 -0.000000132 0.000000309 6 7 -0.000001329 -0.000000586 -0.000000833 7 7 -0.000001196 -0.000000443 -0.000000840 8 7 -0.000000850 -0.000000484 -0.000000770 9 7 0.000000582 0.000000129 -0.000000132 10 7 0.000002622 0.000000802 0.000000428 11 6 -0.000001619 -0.000000437 -0.000000685 12 6 -0.000001404 -0.000000327 -0.000000616 13 6 -0.000000778 -0.000000301 -0.000000492 14 6 -0.000000418 -0.000000017 -0.000000064 15 6 -0.000000596 -0.000000456 0.000000199 16 6 -0.000001004 -0.000000251 0.000000237 17 6 -0.000001378 -0.000000242 0.000000387 18 6 -0.000001189 -0.000000596 0.000000318 19 6 -0.000001030 -0.000000170 0.000000050 20 6 -0.000000764 -0.000000170 -0.000000197 21 6 -0.000000163 -0.000000127 -0.000000352 22 6 0.000000197 0.000000233 0.000000291 23 6 0.000000646 0.000000212 0.000000165 24 6 0.000000655 0.000000224 0.000000478 25 6 0.000001210 0.000000456 0.000000182 26 6 0.000001464 0.000000506 0.000000311 27 6 0.000001801 0.000000767 0.000000482 28 6 0.000001947 0.000000530 0.000000268 29 6 0.000001590 0.000000462 0.000000345 30 6 0.000001275 0.000000287 0.000000138 31 6 0.000002171 0.000000807 0.000000630 32 1 -0.000001775 -0.000000668 -0.000000952 33 1 -0.000001066 -0.000000382 -0.000000491 34 1 -0.000001133 -0.000000325 0.000000395 35 1 -0.000001489 -0.000000373 0.000000467 36 1 -0.000000093 -0.000000030 -0.000000202 37 1 0.000000778 0.000000256 0.000000447 38 1 0.000001393 0.000000399 0.000000422 39 1 0.000002014 0.000000651 0.000000593 40 1 0.000001679 0.000000543 0.000000212 41 1 0.000001039 0.000000342 0.000000070 42 1 -0.000000536 -0.000000174 -0.000000848 43 1 -0.000000293 -0.000000150 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002622 RMS 0.000000796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000050 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 29 DE= -4.09D-11 DEPred=-9.66D-12 R= 4.24D+00 Trust test= 4.24D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00270 0.00488 0.00589 0.00718 Eigenvalues --- 0.01173 0.01505 0.01554 0.01700 0.01796 Eigenvalues --- 0.01826 0.01897 0.01943 0.02050 0.02075 Eigenvalues --- 0.02080 0.02125 0.02138 0.02143 0.02179 Eigenvalues --- 0.02182 0.02188 0.02210 0.02216 0.02259 Eigenvalues --- 0.02328 0.02354 0.02395 0.02458 0.02504 Eigenvalues --- 0.02544 0.03672 0.04688 0.04902 0.05386 Eigenvalues --- 0.05516 0.06241 0.06645 0.07141 0.07458 Eigenvalues --- 0.07639 0.08494 0.09410 0.11388 0.12717 Eigenvalues --- 0.14777 0.15663 0.15835 0.15935 0.15963 Eigenvalues --- 0.15999 0.16006 0.16017 0.16026 0.16097 Eigenvalues --- 0.16153 0.16396 0.18836 0.21572 0.22039 Eigenvalues --- 0.22563 0.23005 0.23179 0.23685 0.23786 Eigenvalues --- 0.23806 0.23931 0.24178 0.24844 0.25100 Eigenvalues --- 0.25150 0.25155 0.25459 0.25846 0.26318 Eigenvalues --- 0.27674 0.28349 0.32069 0.32994 0.34372 Eigenvalues --- 0.34422 0.34805 0.34977 0.35243 0.35326 Eigenvalues --- 0.35364 0.35384 0.35448 0.35533 0.35794 Eigenvalues --- 0.35869 0.35908 0.36490 0.37149 0.40071 Eigenvalues --- 0.40569 0.40846 0.41224 0.41858 0.42489 Eigenvalues --- 0.43107 0.44276 0.45285 0.45782 0.45952 Eigenvalues --- 0.46636 0.46812 0.46991 0.47400 0.48693 Eigenvalues --- 0.49351 0.50935 0.51729 0.52335 0.52427 Eigenvalues --- 0.53710 0.54461 0.54907 0.55920 0.57558 Eigenvalues --- 0.59897 0.65445 1.26982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.62754626D-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: 0.34660 0.65340 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 -0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 -0.00000 0.00000 0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R7 2.56698 0.00000 -0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 -0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 -0.00000 0.00000 0.00000 2.72194 R13 2.53604 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-0.00000 2.60899 R32 2.05106 0.00000 -0.00000 0.00000 -0.00000 2.05106 R33 2.65759 0.00000 -0.00000 0.00000 -0.00000 2.65759 R34 2.04443 0.00000 -0.00000 0.00000 0.00000 2.04443 R35 2.77891 -0.00000 -0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 -0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 -0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04905 0.00000 -0.00000 0.00000 0.00000 2.04905 R42 2.64868 -0.00000 -0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 -0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 -0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 -0.00000 0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 -0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 -0.00000 -0.00000 0.00000 -0.00000 1.78742 A4 1.78573 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0.00000 3.13500 D77 -3.13213 -0.00000 0.00000 -0.00000 0.00000 -3.13213 D78 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D79 -3.09286 0.00000 0.00004 -0.00000 0.00004 -3.09283 D80 0.04954 0.00000 0.00004 -0.00000 0.00004 0.04958 D81 0.05900 0.00000 0.00004 -0.00000 0.00004 0.05904 D82 -3.08178 0.00000 0.00004 -0.00000 0.00004 -3.08174 D83 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 -0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 -0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 -0.00000 0.00000 -3.13515 D87 3.13885 -0.00000 -0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 -0.00000 0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 0.00000 -0.00000 0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 -0.00000 0.00000 -0.00000 -0.00360 D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.055098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200606 5.357297 7.722655 2 9 0 -0.349931 7.417950 1.469628 3 9 0 2.952307 10.149496 4.814113 4 8 0 2.729751 5.925649 5.047759 5 1 0 1.785141 5.732434 4.980043 6 7 0 5.158149 6.088278 1.631982 7 7 0 4.905997 8.150113 2.525577 8 7 0 4.745848 7.199222 3.471108 9 7 0 1.882680 7.727845 8.746253 10 7 0 -0.105239 9.146648 15.942544 11 6 0 5.151684 7.433659 1.444583 12 6 0 4.894513 5.980070 2.920981 13 6 0 4.414079 7.549004 4.828422 14 6 0 2.914226 7.317103 5.135081 15 6 0 2.014237 8.094531 4.123093 16 6 0 1.193722 7.391112 3.236060 17 6 0 0.433824 8.105581 2.322597 18 6 0 0.417222 9.501104 2.306417 19 6 0 1.256596 10.199062 3.160040 20 6 0 2.045123 9.486322 4.023922 21 6 0 2.562541 7.842268 6.470885 22 6 0 2.206058 7.121808 7.593364 23 6 0 1.769411 5.504773 9.340492 24 6 0 1.643082 6.851460 9.725529 25 6 0 1.270719 7.321067 11.068395 26 6 0 1.070090 6.427765 12.128681 27 6 0 0.716134 6.893108 13.384914 28 6 0 0.558533 8.268833 13.596115 29 6 0 0.758863 9.171485 12.542726 30 6 0 1.112068 8.695796 11.291388 31 6 0 0.192524 8.752923 14.890557 32 1 0 5.339601 7.900375 0.486916 33 1 0 4.803737 5.067495 3.491987 34 1 0 1.168348 6.308364 3.198604 35 1 0 -0.298590 9.996205 1.649621 36 1 0 2.576530 8.920320 6.595973 37 1 0 1.619094 4.621715 9.947159 38 1 0 1.191590 5.359517 11.987055 39 1 0 0.562533 6.197424 14.202328 40 1 0 0.636464 10.235971 12.710065 41 1 0 1.268419 9.385570 10.469751 42 1 0 4.668010 8.597189 4.970533 43 1 0 4.998711 6.932088 5.515101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060586 0.000000 3 F 5.655957 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799154 4.441003 4.571679 0.966543 0.000000 6 N 6.810117 5.668626 5.611166 4.194175 4.765849 7 N 6.490654 5.410718 3.612732 4.005708 4.648583 8 N 5.286454 5.479117 3.704668 2.858753 3.632374 9 N 2.601601 7.617733 4.740276 4.200511 4.263275 10 N 9.340379 14.577845 11.584311 11.709327 11.636444 11 C 7.241155 5.501694 4.854561 4.595948 5.169841 12 C 5.540853 5.628331 4.973955 3.035184 3.737546 13 C 4.252015 5.830477 2.983210 2.349544 3.199099 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525929 3.617724 2.362279 2.463944 2.523163 16 C 5.027898 2.346032 3.632018 2.790918 2.478400 17 C 6.311515 1.347095 4.089987 4.177307 3.810499 18 C 7.048917 2.372398 3.624307 5.064249 4.818957 19 C 6.719472 3.629464 2.369356 4.898544 4.852065 20 C 5.545598 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803026 2.867073 2.393048 2.697845 22 C 1.769250 6.642358 4.177082 2.860971 2.989479 23 C 1.680796 8.372715 6.592481 4.418930 4.366417 24 C 2.560246 8.511928 6.059135 4.890757 4.877709 25 C 3.989369 9.735103 7.067092 6.350120 6.313194 26 C 4.673011 10.798719 8.420031 7.290133 7.217881 27 C 6.051739 11.974389 9.437328 8.631267 8.551713 28 C 6.758031 12.190201 9.294655 9.125738 9.065020 29 C 6.313457 11.265780 8.093155 8.402046 8.371051 30 C 5.006630 10.011858 6.888745 7.019509 7.004828 31 C 8.181777 13.498064 10.540471 10.550434 10.482274 32 H 8.287126 5.793896 5.429765 5.613569 6.125549 33 H 4.975824 6.014554 5.567993 2.730984 3.430506 34 H 4.736785 2.554546 4.532843 2.450271 1.971206 35 H 8.040348 2.585040 4.539365 6.106359 5.797705 36 H 3.755778 6.091034 2.197067 3.374685 3.660621 37 H 2.414053 9.141363 7.660416 5.190174 5.092495 38 H 4.382148 10.827266 8.803131 7.130236 7.041988 39 H 6.736116 12.823569 10.462718 9.411526 9.314587 40 H 7.149983 11.630204 8.229013 9.037237 9.019676 41 H 4.964121 9.353759 5.950236 6.595797 6.614326 42 H 4.915197 6.231105 2.319000 3.301506 4.064215 43 H 3.896492 6.723829 3.876966 2.525769 3.471670 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929326 6.025307 0.000000 10 N 15.551497 14.356899 13.522656 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005455 15.516457 12 C 1.320126 2.205802 1.345761 6.786725 14.303350 13 C 3.592296 2.430311 1.440389 4.667908 12.103735 14 C 4.337846 3.386823 2.477406 3.778009 11.369505 15 C 4.484960 3.304152 2.947602 4.639544 12.053985 16 C 4.470697 3.855108 3.565062 5.563297 12.892786 17 C 5.183214 4.476999 4.553472 6.595849 13.670309 18 C 5.880359 4.692793 5.039063 6.838384 13.650734 19 C 5.869891 4.233068 4.612014 6.140412 12.897851 20 C 5.192207 3.495010 3.581947 5.041730 12.115815 21 C 5.764430 4.599132 3.765501 2.377520 9.926267 22 C 6.732095 5.833485 4.842471 1.342015 8.896677 23 C 8.440685 7.954814 6.795587 2.303909 7.769469 24 C 8.856842 8.010769 6.990413 1.335829 6.853888 25 C 10.279970 9.321068 8.355246 2.435634 5.383617 26 C 11.269790 10.483333 9.437156 3.713668 4.829003 27 C 12.590102 11.707272 10.705879 4.855388 3.506361 28 C 13.001991 11.894173 11.008789 5.056402 2.591694 29 C 12.161588 10.889683 10.103471 4.214294 3.507998 30 C 10.792314 9.567189 8.752192 2.829927 4.828908 31 C 14.406512 13.246620 12.391552 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955262 16.433986 33 H 2.151099 3.232173 2.132615 6.573989 13.991208 34 H 4.291999 4.220785 3.696808 5.770754 13.118151 35 H 6.711796 5.591340 6.048742 7.763091 14.319454 36 H 6.271078 4.752658 4.175272 2.554825 9.726330 37 H 9.155211 8.850604 7.639330 3.340612 7.706685 38 H 11.112706 10.540579 9.409496 4.073006 5.627612 39 H 13.384514 12.610519 11.561263 5.818396 3.488867 40 H 12.663843 11.238483 10.557803 4.853407 3.490798 41 H 10.203348 8.824298 8.115025 2.468971 5.647608 42 H 4.204854 2.496863 2.051498 4.771779 11.977931 43 H 3.976940 3.229463 2.076826 4.558861 11.818889 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516089 0.000000 14 C 4.317358 3.257519 1.548347 0.000000 15 C 4.177887 3.769881 2.560142 1.561567 0.000000 16 C 4.344729 3.973181 3.596005 2.563570 1.398167 17 C 4.845677 4.977309 4.736177 3.831991 2.395749 18 C 5.237577 5.729005 5.113322 4.359612 2.798073 19 C 5.075623 5.575973 4.447022 3.867067 2.435270 20 C 4.529585 4.650732 3.164234 2.587571 1.395662 21 C 5.668716 4.637639 2.492365 1.477787 2.424129 22 C 6.825062 5.510219 3.564093 2.565697 3.609123 23 C 8.803735 7.155577 5.615330 4.720236 5.829926 24 C 9.012397 7.591640 5.669802 4.785901 5.750676 25 C 10.377492 9.017234 6.990704 6.156732 7.027680 26 C 11.481340 9.980399 8.107603 7.287126 8.231583 27 C 12.749031 11.304263 9.344439 8.548165 9.429200 28 C 13.017461 11.747240 9.604990 8.834262 9.585802 29 C 12.061745 10.948365 8.689277 7.934578 8.580560 30 C 10.717791 9.578401 7.347675 6.561149 7.249819 31 C 14.391940 13.155537 10.978046 10.229298 10.940310 32 H 1.081787 3.132148 4.452946 5.275234 4.931280 33 H 3.148279 1.080315 2.845308 3.366118 4.164438 34 H 4.495536 3.750887 3.838003 2.795637 2.181880 35 H 6.026124 6.686854 6.188927 5.445016 3.883761 36 H 5.947974 5.246301 2.895053 2.195119 2.667065 37 H 9.627046 7.870239 6.525521 5.665560 6.792373 38 H 11.451119 9.812768 8.150111 7.331382 8.366537 39 H 13.614281 12.086442 10.224054 9.433934 10.358448 40 H 12.455972 11.492164 9.143875 8.431392 8.956568 41 H 10.017153 9.040460 6.715113 5.953649 6.519440 42 H 3.744338 3.331858 1.087827 2.177488 2.830782 43 H 4.104155 2.765258 1.092661 2.153539 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541370 4.670018 4.969600 4.268684 2.993036 22 C 4.481456 5.647089 6.067354 5.479537 4.284594 23 C 6.415121 7.602555 8.202273 7.778002 6.647907 24 C 6.527354 7.605165 7.972864 7.379800 6.293843 25 C 7.833027 8.820706 9.069359 8.415767 7.410306 26 C 8.945503 9.968911 10.312541 9.731083 8.717372 27 C 10.172282 11.132145 11.385257 10.759622 9.804037 28 C 10.416554 11.275390 11.357629 10.636011 9.763151 29 C 9.485402 10.280702 10.247311 9.451902 8.621114 30 C 8.160708 9.013744 9.047708 8.270400 7.369639 31 C 11.776426 12.586933 12.608363 11.867122 11.047794 32 H 5.000546 5.241992 5.486596 5.394486 5.087163 33 H 4.300803 5.449181 6.348541 6.247029 5.236310 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837376 3.896542 2.686670 37 H 7.272506 8.466176 9.145155 8.792223 7.676629 38 H 8.983723 10.075556 10.557799 10.066857 9.009469 39 H 11.049086 12.032690 12.346987 11.765498 10.798837 40 H 9.907599 10.605617 10.431873 9.570209 8.831499 41 H 7.503981 8.289213 8.208404 7.354848 6.493238 42 H 4.066165 5.018124 5.097427 4.181103 2.926802 43 H 4.458999 5.692746 6.155122 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726650 3.019099 2.506587 1.400873 27 C 7.218997 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472041 5.549030 4.971950 3.755124 2.420680 30 C 5.105842 4.165289 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221567 32 H 6.597221 7.805566 9.842306 10.005821 11.351613 33 H 4.647167 5.271568 6.603284 7.213135 8.658104 34 H 3.873560 4.588295 6.223330 6.566664 7.935343 35 H 6.005839 7.061409 9.143254 8.881430 9.916269 36 H 1.085375 2.089662 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202555 4.841418 2.712798 2.746678 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477439 3.778543 4.072690 2.667574 2.149547 42 H 2.693318 3.888084 6.087812 5.899809 7.096055 43 H 2.770717 3.486270 5.205692 5.384649 6.699874 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715432 2.449498 1.429645 2.451172 3.715218 32 H 12.487113 13.738609 13.958706 12.959222 11.629331 33 H 9.506994 10.858700 11.417694 10.729381 9.360750 34 H 8.931416 10.213096 10.598281 9.781501 8.437781 35 H 11.154270 12.180968 12.101124 10.975341 9.830803 36 H 6.252444 7.325325 7.314284 6.223413 4.923615 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300031 9.451086 9.560141 8.541039 7.253113 43 H 7.708946 8.959684 9.316912 8.507569 7.182071 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836396 4.164470 0.000000 34 H 11.984568 5.223706 3.852517 0.000000 35 H 13.308243 6.126466 7.329409 4.260448 0.000000 36 H 8.632012 6.781993 5.425812 4.510810 5.821532 37 H 6.598421 10.681197 7.211789 6.970721 10.070342 38 H 4.576424 12.486599 9.235749 8.839555 11.427250 39 H 2.672291 14.623028 11.574798 11.020947 13.143162 40 H 2.674147 13.303378 11.360117 10.304217 11.102488 41 H 4.593617 10.882891 8.934956 7.896125 8.979036 42 H 10.883984 4.586873 3.829263 4.541595 6.136189 43 H 10.691774 5.131903 2.758208 4.519610 7.238242 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607658 2.210948 0.000000 39 H 8.326283 4.658932 2.450558 0.000000 40 H 6.548047 6.333963 4.960918 4.306063 0.000000 41 H 4.115066 4.805246 4.303163 4.959302 2.478216 42 H 2.668474 7.061663 8.473464 10.384597 8.879151 43 H 3.314862 6.033470 7.671593 9.781989 9.039488 41 42 43 41 H 0.000000 42 H 6.513076 0.000000 43 H 6.669573 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167517 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475299394 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000036 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2542. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2496 1701. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2542. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2090 674. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000169 0.000000045 0.000000168 2 9 -0.000001486 -0.000000352 0.000000722 3 9 -0.000000486 -0.000000215 -0.000000432 4 8 -0.000000401 -0.000000200 -0.000000107 5 1 -0.000000752 -0.000000150 0.000000309 6 7 -0.000001404 -0.000000522 -0.000000804 7 7 -0.000001155 -0.000000402 -0.000000805 8 7 -0.000000928 -0.000000448 -0.000000770 9 7 0.000000563 0.000000146 -0.000000056 10 7 0.000002611 0.000000799 0.000000413 11 6 -0.000001609 -0.000000547 -0.000000714 12 6 -0.000001301 -0.000000359 -0.000000637 13 6 -0.000000734 -0.000000287 -0.000000522 14 6 -0.000000399 -0.000000089 -0.000000161 15 6 -0.000000630 -0.000000396 0.000000180 16 6 -0.000001016 -0.000000301 0.000000248 17 6 -0.000001330 -0.000000233 0.000000410 18 6 -0.000001174 -0.000000503 0.000000337 19 6 -0.000001049 -0.000000283 0.000000000 20 6 -0.000000811 -0.000000146 -0.000000169 21 6 -0.000000152 -0.000000053 -0.000000318 22 6 0.000000163 0.000000143 0.000000258 23 6 0.000000661 0.000000192 0.000000203 24 6 0.000000710 0.000000232 0.000000405 25 6 0.000001187 0.000000444 0.000000180 26 6 0.000001433 0.000000508 0.000000379 27 6 0.000001792 0.000000687 0.000000443 28 6 0.000001933 0.000000544 0.000000295 29 6 0.000001624 0.000000467 0.000000300 30 6 0.000001272 0.000000334 0.000000158 31 6 0.000002188 0.000000814 0.000000652 32 1 -0.000001785 -0.000000658 -0.000000934 33 1 -0.000001057 -0.000000387 -0.000000509 34 1 -0.000001119 -0.000000319 0.000000373 35 1 -0.000001462 -0.000000375 0.000000487 36 1 -0.000000085 -0.000000021 -0.000000198 37 1 0.000000765 0.000000264 0.000000428 38 1 0.000001366 0.000000421 0.000000446 39 1 0.000002004 0.000000652 0.000000591 40 1 0.000001689 0.000000556 0.000000217 41 1 0.000001050 0.000000338 0.000000087 42 1 -0.000000553 -0.000000175 -0.000000836 43 1 -0.000000304 -0.000000165 -0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002611 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000037 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 30 DE= 2.96D-11 DEPred=-1.06D-11 R=-2.80D+00 Trust test=-2.80D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 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 --- 0.00062 0.00274 0.00492 0.00584 0.00712 Eigenvalues --- 0.01168 0.01506 0.01557 0.01704 0.01796 Eigenvalues --- 0.01824 0.01883 0.01934 0.02054 0.02075 Eigenvalues --- 0.02080 0.02120 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02190 0.02209 0.02216 0.02264 Eigenvalues --- 0.02327 0.02362 0.02397 0.02456 0.02505 Eigenvalues --- 0.02544 0.03693 0.04697 0.04908 0.05389 Eigenvalues --- 0.05522 0.06242 0.06648 0.07175 0.07460 Eigenvalues --- 0.07617 0.08494 0.09396 0.11413 0.12722 Eigenvalues --- 0.14854 0.15649 0.15824 0.15933 0.15967 Eigenvalues --- 0.16000 0.16006 0.16017 0.16028 0.16101 Eigenvalues --- 0.16153 0.16407 0.18859 0.21511 0.22043 Eigenvalues --- 0.22576 0.23022 0.23181 0.23697 0.23781 Eigenvalues --- 0.23808 0.23934 0.24186 0.24853 0.25094 Eigenvalues --- 0.25147 0.25194 0.25487 0.25849 0.26358 Eigenvalues --- 0.27671 0.28363 0.32064 0.33232 0.34385 Eigenvalues --- 0.34409 0.34795 0.34980 0.35243 0.35327 Eigenvalues --- 0.35363 0.35385 0.35448 0.35533 0.35796 Eigenvalues --- 0.35867 0.35939 0.36472 0.37100 0.40089 Eigenvalues --- 0.40550 0.40853 0.41237 0.41859 0.42490 Eigenvalues --- 0.43126 0.44351 0.45354 0.45810 0.45999 Eigenvalues --- 0.46642 0.46814 0.46999 0.47420 0.48728 Eigenvalues --- 0.49331 0.50927 0.51696 0.52374 0.52453 Eigenvalues --- 0.53685 0.54447 0.54835 0.55976 0.57663 Eigenvalues --- 0.59872 0.65693 1.27031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.22197725D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.24157222D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04905 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 -0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11307 -0.00000 0.00000 -0.00000 -0.00000 2.11307 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90906 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93411 0.00000 0.00000 -0.00000 -0.00000 1.93411 A25 1.93513 0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 -0.00000 0.00000 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2.01302 -0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 -0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 -0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 -0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 -0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00000 0.00000 3.13751 D5 -2.86446 -0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 -0.00000 0.00000 0.00000 0.00000 -0.76024 D7 1.31340 -0.00000 0.00000 -0.00000 -0.00000 1.31340 D8 0.00213 0.00000 0.00000 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0.00000 -3.10808 D64 0.08496 0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08437 0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 -0.00000 -0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 -0.00000 -0.00000 3.05114 D69 3.06302 -0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 -0.00000 -0.00000 -0.04059 D71 0.08270 -0.00000 0.00000 0.00000 0.00000 0.08270 D72 -3.11815 0.00000 0.00000 0.00000 0.00000 -3.11814 D73 -3.06582 -0.00000 0.00000 0.00000 0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D76 3.13500 -0.00000 0.00000 0.00000 0.00000 3.13500 D77 -3.13213 0.00000 0.00000 -0.00000 -0.00000 -3.13213 D78 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D79 -3.09283 -0.00000 0.00000 -0.00004 -0.00004 -3.09286 D80 0.04958 -0.00000 0.00000 -0.00004 -0.00004 0.04954 D81 0.05904 -0.00000 0.00000 -0.00004 -0.00004 0.05900 D82 -3.08174 -0.00000 0.00000 -0.00004 -0.00004 -3.08178 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D87 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.612907D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200624 5.357295 7.722660 2 9 0 -0.349939 7.417930 1.469644 3 9 0 2.952301 10.149494 4.814111 4 8 0 2.729765 5.925646 5.047762 5 1 0 1.785156 5.732426 4.980048 6 7 0 5.158144 6.088293 1.631971 7 7 0 4.905998 8.150125 2.525573 8 7 0 4.745849 7.199232 3.471101 9 7 0 1.882687 7.727842 8.746254 10 7 0 -0.105253 9.146655 15.942536 11 6 0 5.151681 7.433674 1.444576 12 6 0 4.894511 5.980081 2.920971 13 6 0 4.414085 7.549011 4.828418 14 6 0 2.914234 7.317102 5.135082 15 6 0 2.014238 8.094525 4.123097 16 6 0 1.193721 7.391101 3.236069 17 6 0 0.433816 8.105566 2.322608 18 6 0 0.417208 9.501088 2.306427 19 6 0 1.256583 10.199051 3.160046 20 6 0 2.045116 9.486316 4.023925 21 6 0 2.562550 7.842266 6.470887 22 6 0 2.206069 7.121806 7.593367 23 6 0 1.769424 5.504771 9.340496 24 6 0 1.643089 6.851459 9.725530 25 6 0 1.270720 7.321067 11.068395 26 6 0 1.070046 6.427763 12.128671 27 6 0 0.716086 6.893108 13.384902 28 6 0 0.558527 8.268837 13.596112 29 6 0 0.758901 9.171490 12.542732 30 6 0 1.112110 8.695799 11.291395 31 6 0 0.192513 8.752928 14.890551 32 1 0 5.339598 7.900393 0.486911 33 1 0 4.803734 5.067505 3.491974 34 1 0 1.168351 6.308353 3.198614 35 1 0 -0.298610 9.996185 1.649634 36 1 0 2.576535 8.920318 6.595974 37 1 0 1.619112 4.621713 9.947163 38 1 0 1.191510 5.359513 11.987038 39 1 0 0.562449 6.197423 14.202308 40 1 0 0.636535 10.235979 12.710077 41 1 0 1.268496 9.385574 10.469767 42 1 0 4.668010 8.597196 4.970528 43 1 0 4.998722 6.932097 5.515094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060581 0.000000 3 F 5.655957 5.436147 0.000000 4 O 2.785335 4.951205 4.236155 0.000000 5 H 2.799153 4.441002 4.571679 0.966543 0.000000 6 N 6.810123 5.668622 5.611160 4.194176 4.765849 7 N 6.490660 5.410728 3.612729 4.005713 4.648588 8 N 5.286459 5.479117 3.704664 2.858754 3.632374 9 N 2.601600 7.617724 4.740276 4.200511 4.263274 10 N 9.340380 14.577825 11.584307 11.709327 11.636441 11 C 7.241162 5.501700 4.854556 4.595952 5.169845 12 C 5.540858 5.628323 4.973949 3.035182 3.737542 13 C 4.252019 5.830478 2.983208 2.349544 3.199099 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525927 3.617724 2.362279 2.463944 2.523163 16 C 5.027894 2.346032 3.632018 2.790918 2.478399 17 C 6.311510 1.347095 4.089987 4.177307 3.810498 18 C 7.048913 2.372398 3.624307 5.064250 4.818957 19 C 6.719469 3.629464 2.369356 4.898544 4.852065 20 C 5.545597 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803025 2.867074 2.393048 2.697845 22 C 1.769250 6.642353 4.177083 2.860971 2.989478 23 C 1.680796 8.372705 6.592481 4.418931 4.366415 24 C 2.560246 8.511916 6.059135 4.890758 4.877706 25 C 3.989369 9.735089 7.067091 6.350120 6.313192 26 C 4.673012 10.798687 8.420032 7.290134 7.217872 27 C 6.051740 11.974357 9.437328 8.631268 8.551705 28 C 6.758032 12.190184 9.294652 9.125738 9.065018 29 C 6.313457 11.265779 8.093150 8.402046 8.371054 30 C 5.006630 10.011860 6.888740 7.019509 7.004832 31 C 8.181778 13.498045 10.540468 10.550434 10.482271 32 H 8.287133 5.793908 5.429761 5.613575 6.125555 33 H 4.975828 6.014538 5.567986 2.730977 3.430496 34 H 4.736781 2.554546 4.532844 2.450271 1.971205 35 H 8.040343 2.585040 4.539365 6.106359 5.797705 36 H 3.755778 6.091033 2.197068 3.374685 3.660622 37 H 2.414052 9.141352 7.660416 5.190175 5.092492 38 H 4.382150 10.827222 8.803135 7.130237 7.041973 39 H 6.736117 12.823527 10.462719 9.411526 9.314575 40 H 7.149984 11.630214 8.229005 9.037237 9.019682 41 H 4.964121 9.353778 5.950228 6.595797 6.614336 42 H 4.915200 6.231105 2.318998 3.301506 4.064215 43 H 3.896499 6.723829 3.876965 2.525769 3.471670 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001860 6.929329 6.025310 0.000000 10 N 15.551502 14.356901 13.522660 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516459 12 C 1.320126 2.205802 1.345761 6.786728 14.303357 13 C 3.592297 2.430311 1.440389 4.667911 12.103740 14 C 4.337845 3.386826 2.477406 3.778009 11.369504 15 C 4.484956 3.304157 2.947600 4.639540 12.053977 16 C 4.470693 3.855117 3.565062 5.563290 12.892774 17 C 5.183208 4.477007 4.553472 6.595841 13.670293 18 C 5.880352 4.692799 5.039061 6.838376 13.650716 19 C 5.869883 4.233070 4.612011 6.140407 12.897837 20 C 5.192201 3.495012 3.581944 5.041726 12.115806 21 C 5.764429 4.599133 3.765501 2.377520 9.926265 22 C 6.732098 5.833488 4.842473 1.342015 8.896677 23 C 8.440692 7.954820 6.795593 2.303909 7.769471 24 C 8.856848 8.010774 6.990418 1.335829 6.853889 25 C 10.279976 9.321072 8.355252 2.435633 5.383617 26 C 11.269805 10.483346 9.437171 3.713669 4.829003 27 C 12.590115 11.707283 10.705892 4.855388 3.506361 28 C 13.001997 11.894176 11.008794 5.056402 2.591694 29 C 12.161585 10.889677 10.103466 4.214292 3.507998 30 C 10.792311 9.567183 8.752187 2.829925 4.828908 31 C 14.406517 13.246622 12.391556 6.454446 1.162050 32 H 2.151231 2.099171 3.122429 8.955264 16.433987 33 H 2.151099 3.232173 2.132615 6.573992 13.991217 34 H 4.291998 4.220796 3.696810 5.770748 13.118140 35 H 6.711788 5.591346 6.048740 7.763082 14.319433 36 H 6.271076 4.752657 4.175271 2.554825 9.726328 37 H 9.155218 8.850610 7.639336 3.340613 7.706688 38 H 11.112728 10.540600 9.409520 4.073008 5.627611 39 H 13.384532 12.610535 11.561282 5.818397 3.488867 40 H 12.663834 11.238470 10.557792 4.853405 3.490798 41 H 10.203336 8.824283 8.115010 2.468968 5.647608 42 H 4.204853 2.496860 2.051498 4.771782 11.977935 43 H 3.976942 3.229461 2.076827 4.558868 11.818900 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516089 0.000000 14 C 4.317360 3.257516 1.548347 0.000000 15 C 4.177888 3.769874 2.560142 1.561567 0.000000 16 C 4.344734 3.973174 3.596005 2.563570 1.398167 17 C 4.845681 4.977300 4.736177 3.831991 2.395749 18 C 5.237578 5.728996 5.113322 4.359612 2.798073 19 C 5.075622 5.575965 4.447021 3.867067 2.435270 20 C 4.529583 4.650725 3.164233 2.587571 1.395662 21 C 5.668716 4.637638 2.492365 1.477787 2.424128 22 C 6.825065 5.510221 3.564096 2.565697 3.609120 23 C 8.803742 7.155585 5.615336 4.720236 5.829923 24 C 9.012402 7.591645 5.669807 4.785901 5.750671 25 C 10.377496 9.017241 6.990709 6.156732 7.027675 26 C 11.481353 9.980415 8.107619 7.287128 8.231573 27 C 12.749042 11.304278 9.344454 8.548166 9.429190 28 C 13.017464 11.747246 9.604995 8.834261 9.585796 29 C 12.061740 10.948363 8.689272 7.934575 8.580558 30 C 10.717786 9.578397 7.347669 6.561147 7.249818 31 C 14.391942 13.155543 10.978051 10.229298 10.940303 32 H 1.081787 3.132148 4.452946 5.275236 4.931284 33 H 3.148279 1.080315 2.845309 3.366112 4.164428 34 H 4.495544 3.750882 3.838005 2.795638 2.181880 35 H 6.026125 6.686844 6.188927 5.445016 3.883761 36 H 5.947973 5.246299 2.895052 2.195119 2.667064 37 H 9.627053 7.870246 6.525526 5.665561 6.792369 38 H 11.451140 9.812793 8.150137 7.331387 8.366525 39 H 13.614297 12.086462 10.224075 9.433936 10.358435 40 H 12.455961 11.492155 9.143863 8.431388 8.956568 41 H 10.017140 9.040448 6.715096 5.953645 6.519444 42 H 3.744336 3.331858 1.087827 2.177488 2.830782 43 H 4.104155 2.765261 1.092661 2.153539 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541369 4.670016 4.969598 4.268683 2.993036 22 C 4.481452 5.647084 6.067350 5.479534 4.284592 23 C 6.415114 7.602547 8.202265 7.777996 6.647904 24 C 6.527347 7.605155 7.972855 7.379794 6.293839 25 C 7.833017 8.820694 9.069347 8.415758 7.410301 26 C 8.945484 9.968885 10.312516 9.731066 8.717363 27 C 10.172263 11.132119 11.385231 10.759604 9.804027 28 C 10.416543 11.275375 11.357613 10.635999 9.763143 29 C 9.485401 10.280701 10.247308 9.451898 8.621110 30 C 8.160709 9.013745 9.047708 8.270398 7.369637 31 C 11.776414 12.586918 12.608346 11.867109 11.047785 32 H 5.000555 5.242001 5.486600 5.394487 5.087163 33 H 4.300789 5.449166 6.348527 6.247018 5.236300 34 H 1.083692 2.130000 3.399084 3.891889 3.398427 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942035 4.849404 4.837375 3.896541 2.686670 37 H 7.272499 8.466167 9.145147 8.792217 7.676626 38 H 8.983697 10.075521 10.557766 10.066835 9.009458 39 H 11.049062 12.032657 12.346954 11.765475 10.798824 40 H 9.907604 10.605624 10.431879 9.570210 8.831497 41 H 7.503992 8.289228 8.208419 7.354856 6.493240 42 H 4.066165 5.018125 5.097427 4.181103 2.926801 43 H 4.458999 5.692746 6.155122 5.497531 4.179881 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524176 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019876 4.726651 3.019100 2.506587 1.400873 27 C 7.218998 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329536 5.216953 4.262233 2.791924 29 C 6.472039 5.549028 4.971951 3.755124 2.420680 30 C 5.105839 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621200 5.691853 4.221568 32 H 6.597223 7.805570 9.842312 10.005825 11.351616 33 H 4.647164 5.271569 6.603291 7.213141 8.658111 34 H 3.873558 4.588291 6.223322 6.566657 7.935334 35 H 6.005837 7.061404 9.143244 8.881419 9.916255 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943646 38 H 6.202559 4.841421 2.712798 2.746679 2.167458 39 H 8.153575 6.872705 5.057052 4.651568 3.403768 40 H 6.954631 6.192111 5.917926 4.623381 3.405000 41 H 4.477434 3.778540 4.072691 2.667574 2.149547 42 H 2.693318 3.888086 6.087817 5.899814 7.096060 43 H 2.770719 3.486276 5.205702 5.384660 6.699885 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487125 13.738619 13.958708 12.959217 11.629326 33 H 9.507012 10.858716 11.417702 10.729380 9.360747 34 H 8.931396 10.213077 10.598271 9.781500 8.437782 35 H 11.154240 12.180936 12.101105 10.975338 9.830803 36 H 6.252446 7.325326 7.314282 6.223409 4.923610 37 H 2.884834 4.218144 5.266990 5.308240 4.319975 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300048 9.451101 9.560145 8.541032 7.253104 43 H 7.708972 8.959708 9.316923 8.507565 7.182065 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836404 4.164470 0.000000 34 H 11.984557 5.223718 3.852503 0.000000 35 H 13.308222 6.126471 7.329394 4.260448 0.000000 36 H 8.632010 6.781992 5.425809 4.510809 5.821531 37 H 6.598425 10.681204 7.211797 6.970714 10.070332 38 H 4.576423 12.486618 9.235776 8.839527 11.427210 39 H 2.672291 14.623043 11.574821 11.020921 13.143122 40 H 2.674147 13.303366 11.360111 10.304223 11.102495 41 H 4.593617 10.882879 8.934945 7.896137 8.979054 42 H 10.883988 4.586871 3.829265 4.541596 6.136189 43 H 10.691785 5.131902 2.758213 4.519611 7.238242 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607663 2.210946 0.000000 39 H 8.326285 4.658933 2.450557 0.000000 40 H 6.548040 6.333967 4.960918 4.306063 0.000000 41 H 4.115058 4.805249 4.303163 4.959302 2.478216 42 H 2.668473 7.061667 8.473492 10.384619 8.879134 43 H 3.314863 6.033480 7.671633 9.782022 9.039475 41 42 43 41 H 0.000000 42 H 6.513054 0.000000 43 H 6.669552 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167515 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6476763672 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.000039 -0.000022 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1761. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3396 2693. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1761. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3341 2671. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000163 0.000000048 0.000000155 2 9 -0.000001493 -0.000000365 0.000000715 3 9 -0.000000499 -0.000000224 -0.000000462 4 8 -0.000000437 -0.000000230 -0.000000094 5 1 -0.000000704 -0.000000141 0.000000306 6 7 -0.000001448 -0.000000557 -0.000000753 7 7 -0.000001189 -0.000000388 -0.000000822 8 7 -0.000000920 -0.000000460 -0.000000791 9 7 0.000000555 0.000000127 -0.000000022 10 7 0.000002603 0.000000808 0.000000441 11 6 -0.000001581 -0.000000511 -0.000000720 12 6 -0.000001253 -0.000000389 -0.000000609 13 6 -0.000000705 -0.000000273 -0.000000512 14 6 -0.000000439 -0.000000055 -0.000000209 15 6 -0.000000631 -0.000000405 0.000000184 16 6 -0.000001047 -0.000000272 0.000000234 17 6 -0.000001313 -0.000000281 0.000000444 18 6 -0.000001201 -0.000000513 0.000000292 19 6 -0.000001016 -0.000000214 0.000000030 20 6 -0.000000804 -0.000000169 -0.000000135 21 6 -0.000000161 -0.000000060 -0.000000234 22 6 0.000000185 0.000000166 0.000000174 23 6 0.000000634 0.000000196 0.000000244 24 6 0.000000702 0.000000261 0.000000350 25 6 0.000001198 0.000000413 0.000000207 26 6 0.000001444 0.000000505 0.000000390 27 6 0.000001811 0.000000674 0.000000437 28 6 0.000001924 0.000000580 0.000000309 29 6 0.000001602 0.000000466 0.000000306 30 6 0.000001254 0.000000354 0.000000177 31 6 0.000002211 0.000000790 0.000000581 32 1 -0.000001783 -0.000000647 -0.000000943 33 1 -0.000001044 -0.000000374 -0.000000523 34 1 -0.000001102 -0.000000318 0.000000376 35 1 -0.000001458 -0.000000369 0.000000485 36 1 -0.000000079 -0.000000037 -0.000000206 37 1 0.000000774 0.000000270 0.000000438 38 1 0.000001388 0.000000424 0.000000436 39 1 0.000002014 0.000000654 0.000000590 40 1 0.000001682 0.000000545 0.000000209 41 1 0.000001040 0.000000338 0.000000080 42 1 -0.000000536 -0.000000192 -0.000000826 43 1 -0.000000339 -0.000000175 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002603 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000033 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 31 DE= -2.00D-11 DEPred=-3.61D-12 R= 5.54D+00 Trust test= 5.54D+00 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00270 0.00493 0.00547 0.00693 Eigenvalues --- 0.01168 0.01505 0.01557 0.01701 0.01796 Eigenvalues --- 0.01827 0.01898 0.01951 0.02053 0.02075 Eigenvalues --- 0.02080 0.02120 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02190 0.02210 0.02216 0.02265 Eigenvalues --- 0.02329 0.02365 0.02397 0.02459 0.02505 Eigenvalues --- 0.02543 0.03711 0.04711 0.04914 0.05413 Eigenvalues --- 0.05534 0.06226 0.06653 0.07166 0.07452 Eigenvalues --- 0.07603 0.08494 0.09396 0.11400 0.12710 Eigenvalues --- 0.14774 0.15629 0.15836 0.15933 0.15975 Eigenvalues --- 0.16000 0.16007 0.16019 0.16029 0.16099 Eigenvalues --- 0.16152 0.16444 0.18873 0.21553 0.22045 Eigenvalues --- 0.22582 0.23025 0.23161 0.23707 0.23795 Eigenvalues --- 0.23814 0.23936 0.24183 0.24861 0.25103 Eigenvalues --- 0.25143 0.25235 0.25486 0.25850 0.26374 Eigenvalues --- 0.27664 0.28386 0.32041 0.33194 0.34398 Eigenvalues --- 0.34410 0.34810 0.34980 0.35246 0.35328 Eigenvalues --- 0.35365 0.35387 0.35448 0.35533 0.35798 Eigenvalues --- 0.35869 0.35934 0.36476 0.37173 0.40112 Eigenvalues --- 0.40606 0.40797 0.41251 0.41859 0.42491 Eigenvalues --- 0.43142 0.44342 0.45364 0.45830 0.46039 Eigenvalues --- 0.46642 0.46832 0.46967 0.47425 0.48702 Eigenvalues --- 0.49310 0.50781 0.51684 0.52368 0.52457 Eigenvalues --- 0.53701 0.54446 0.54784 0.56038 0.57720 Eigenvalues --- 0.59877 0.65722 1.27059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.21452964D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.43422930D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 -0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 -0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11307 -0.00000 0.00000 -0.00000 -0.00000 2.11307 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95706 0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 -0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93411 0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 -0.00000 0.00000 0.00001 0.00001 1.84598 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 -0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07060 -0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 -0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 -0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 -0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15435 0.00000 0.00000 -0.00000 -0.00000 2.15435 A43 2.22801 0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 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2.09501 A64 2.09799 -0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00001 -0.00001 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00001 -0.00001 3.13751 D5 -2.86446 -0.00000 0.00000 -0.00001 -0.00001 -2.86446 D6 -0.76024 -0.00000 0.00000 -0.00001 -0.00001 -0.76026 D7 1.31340 -0.00000 0.00000 -0.00000 -0.00000 1.31340 D8 0.00213 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.10808 D64 0.08496 0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 0.00000 0.00000 -0.00000 -0.00000 0.08436 D66 -3.00578 0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 -0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00001 -0.00001 0.08269 D72 -3.11814 -0.00000 0.00000 -0.00001 -0.00001 -3.11816 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00001 -0.00001 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 0.00000 0.00000 0.00000 0.00000 3.13500 D77 -3.13213 -0.00000 0.00000 0.00001 0.00001 -3.13212 D78 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00026 D79 -3.09286 0.00000 0.00000 0.00009 0.00009 -3.09278 D80 0.04954 0.00000 0.00000 0.00008 0.00008 0.04962 D81 0.05900 0.00000 0.00000 0.00009 0.00009 0.05909 D82 -3.08178 0.00000 0.00000 0.00008 0.00008 -3.08169 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00001 -0.00001 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.172889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200583 5.357299 7.722652 2 9 0 -0.349900 7.417969 1.469582 3 9 0 2.952300 10.149499 4.814118 4 8 0 2.729720 5.925652 5.047757 5 1 0 1.785109 5.732444 4.980039 6 7 0 5.158146 6.088264 1.631999 7 7 0 4.906017 8.150101 2.525595 8 7 0 4.745840 7.199211 3.471122 9 7 0 1.882663 7.727847 8.746253 10 7 0 -0.105207 9.146637 15.942561 11 6 0 5.151705 7.433646 1.444603 12 6 0 4.894492 5.980057 2.920995 13 6 0 4.414062 7.548997 4.828433 14 6 0 2.914204 7.317106 5.135080 15 6 0 2.014233 8.094539 4.123081 16 6 0 1.193727 7.391124 3.236036 17 6 0 0.433845 8.105597 2.322563 18 6 0 0.417250 9.501120 2.306384 19 6 0 1.256614 10.199073 3.160020 20 6 0 2.045125 9.486330 4.023912 21 6 0 2.562516 7.842272 6.470883 22 6 0 2.206035 7.121811 7.593362 23 6 0 1.769398 5.504775 9.340492 24 6 0 1.643073 6.851462 9.725530 25 6 0 1.270718 7.321067 11.068399 26 6 0 1.070151 6.427766 12.128698 27 6 0 0.716204 6.893107 13.384934 28 6 0 0.558549 8.268827 13.596126 29 6 0 0.758817 9.171477 12.542723 30 6 0 1.112015 8.695791 11.291382 31 6 0 0.192549 8.752914 14.890571 32 1 0 5.339642 7.900361 0.486939 33 1 0 4.803695 5.067483 3.491998 34 1 0 1.168350 6.308376 3.198579 35 1 0 -0.298550 9.996224 1.649576 36 1 0 2.576504 8.920324 6.595970 37 1 0 1.619081 4.621718 9.947159 38 1 0 1.191697 5.359523 11.987080 39 1 0 0.562652 6.197424 14.202359 40 1 0 0.636378 10.235960 12.710055 41 1 0 1.268319 9.385564 10.469735 42 1 0 4.667997 8.597180 4.970544 43 1 0 4.998685 6.932079 5.515118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060610 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785332 4.951203 4.236155 0.000000 5 H 2.799157 4.441010 4.571678 0.966543 0.000000 6 N 6.810106 5.668604 5.611173 4.194174 4.765854 7 N 6.490648 5.410716 3.612746 4.005713 4.648594 8 N 5.286443 5.479105 3.704675 2.858753 3.632377 9 N 2.601601 7.617762 4.740275 4.200510 4.263275 10 N 9.340377 14.577904 11.584314 11.709326 11.636447 11 C 7.241149 5.501684 4.854572 4.595952 5.169851 12 C 5.540838 5.628308 4.973959 3.035179 3.737545 13 C 4.252003 5.830471 2.983214 2.349544 3.199100 14 C 3.323496 4.909218 2.850775 1.406344 1.951934 15 C 4.525938 3.617724 2.362279 2.463943 2.523166 16 C 5.027914 2.346032 3.632018 2.790917 2.478407 17 C 6.311535 1.347095 4.089987 4.177306 3.810506 18 C 7.048935 2.372398 3.624307 5.064249 4.818962 19 C 6.719484 3.629464 2.369356 4.898543 4.852067 20 C 5.545605 4.066800 1.373748 3.767672 3.882454 21 C 2.805888 5.803035 2.867071 2.393048 2.697842 22 C 1.769251 6.642379 4.177081 2.860970 2.989478 23 C 1.680796 8.372751 6.592479 4.418928 4.366420 24 C 2.560246 8.511965 6.059133 4.890756 4.877711 25 C 3.989368 9.735147 7.067092 6.350119 6.313197 26 C 4.673009 10.798787 8.420027 7.290131 7.217892 27 C 6.051737 11.974460 9.437325 8.631266 8.551723 28 C 6.758030 12.190255 9.294656 9.125737 9.065023 29 C 6.313456 11.265812 8.093160 8.402045 8.371047 30 C 5.006630 10.011882 6.888749 7.019508 7.004822 31 C 8.181776 13.498121 10.540474 10.550433 10.482277 32 H 8.287122 5.793891 5.429779 5.613575 6.125562 33 H 4.975803 6.014524 5.567993 2.730972 3.430495 34 H 4.736802 2.554547 4.532843 2.450268 1.971216 35 H 8.040369 2.585040 4.539366 6.106358 5.797710 36 H 3.755778 6.091039 2.197064 3.374685 3.660617 37 H 2.414053 9.141401 7.660414 5.190174 5.092500 38 H 4.382146 10.827349 8.803123 7.130233 7.042005 39 H 6.736114 12.823654 10.462714 9.411524 9.314601 40 H 7.149983 11.630221 8.229022 9.037237 9.019667 41 H 4.964121 9.353760 5.950244 6.595797 6.614312 42 H 4.915187 6.231097 2.319004 3.301506 4.064216 43 H 3.896474 6.723825 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001852 6.929325 6.025300 0.000000 10 N 15.551486 14.356894 13.522644 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005453 15.516451 12 C 1.320126 2.205802 1.345761 6.786716 14.303335 13 C 3.592297 2.430310 1.440389 4.667898 12.103722 14 C 4.337846 3.386828 2.477406 3.778009 11.369506 15 C 4.484955 3.304158 2.947599 4.639557 12.054005 16 C 4.470682 3.855109 3.565053 5.563317 12.892821 17 C 5.183197 4.476999 4.553463 6.595875 13.670358 18 C 5.880347 4.692796 5.039057 6.838409 13.650785 19 C 5.869885 4.233074 4.612012 6.140431 12.897889 20 C 5.192206 3.495019 3.581948 5.041741 12.115837 21 C 5.764429 4.599136 3.765501 2.377520 9.926268 22 C 6.732090 5.833484 4.842464 1.342015 8.896678 23 C 8.440672 7.954806 6.795573 2.303909 7.769467 24 C 8.856832 8.010763 6.990401 1.335829 6.853888 25 C 10.279959 9.321062 8.355234 2.435634 5.383616 26 C 11.269768 10.483314 9.437130 3.713667 4.829004 27 C 12.590080 11.707254 10.705855 4.855387 3.506361 28 C 13.001980 11.894167 11.008777 5.056403 2.591694 29 C 12.161588 10.889689 10.103471 4.214296 3.507998 30 C 10.792315 9.567196 8.752194 2.829929 4.828908 31 C 14.406500 13.246614 12.391540 6.454448 1.162050 32 H 2.151231 2.099171 3.122429 8.955262 16.433984 33 H 2.151099 3.232173 2.132615 6.573976 13.991188 34 H 4.291981 4.220783 3.696796 5.770773 13.118184 35 H 6.711780 5.591341 6.048734 7.763121 14.319518 36 H 6.271080 4.752664 4.175275 2.554825 9.726333 37 H 9.155197 8.850595 7.639315 3.340612 7.706679 38 H 11.112673 10.540550 9.409459 4.073003 5.627613 39 H 13.384485 12.610495 11.561232 5.818395 3.488867 40 H 12.663850 11.238498 10.557812 4.853410 3.490797 41 H 10.203359 8.824317 8.115040 2.468974 5.647608 42 H 4.204853 2.496859 2.051498 4.771771 11.977919 43 H 3.976942 3.229460 2.076827 4.558845 11.818864 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516089 0.000000 14 C 4.317361 3.257516 1.548347 0.000000 15 C 4.177889 3.769872 2.560141 1.561567 0.000000 16 C 4.344725 3.973163 3.596000 2.563569 1.398167 17 C 4.845672 4.977290 4.736172 3.831991 2.395749 18 C 5.237574 5.728990 5.113319 4.359612 2.798073 19 C 5.075626 5.575965 4.447020 3.867066 2.435270 20 C 4.529590 4.650728 3.164234 2.587571 1.395662 21 C 5.668718 4.637635 2.492363 1.477787 2.424134 22 C 6.825061 5.510211 3.564085 2.565696 3.609132 23 C 8.803727 7.155561 5.615315 4.720235 5.829939 24 C 9.012391 7.591626 5.669788 4.785900 5.750690 25 C 10.377485 9.017220 6.990690 6.156732 7.027696 26 C 11.481322 9.980372 8.107574 7.287122 8.231605 27 C 12.749014 11.304237 9.344413 8.548162 9.429222 28 C 13.017454 11.747225 9.604976 8.834262 9.585821 29 C 12.061749 10.948362 8.689277 7.934581 8.580573 30 C 10.717797 9.578399 7.347677 6.561152 7.249830 31 C 14.391934 13.155522 10.978033 10.229299 10.940330 32 H 1.081787 3.132148 4.452946 5.275239 4.931286 33 H 3.148279 1.080315 2.845309 3.366110 4.164424 34 H 4.495529 3.750865 3.837996 2.795636 2.181879 35 H 6.026118 6.686837 6.188923 5.445016 3.883761 36 H 5.947979 5.246301 2.895055 2.195119 2.667067 37 H 9.627036 7.870221 6.525506 5.665560 6.792386 38 H 11.451090 9.812729 8.150071 7.331376 8.366561 39 H 13.614257 12.086408 10.224020 9.433930 10.358473 40 H 12.455985 11.492169 9.143885 8.431397 8.956578 41 H 10.017169 9.040469 6.715130 5.953655 6.519444 42 H 3.744335 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765263 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541377 4.670026 4.969607 4.268689 2.993039 22 C 4.481471 5.647107 6.067372 5.479550 4.284602 23 C 6.415145 7.602585 8.202301 7.778021 6.647918 24 C 6.527379 7.605196 7.972895 7.379822 6.293856 25 C 7.833055 8.820743 9.069397 8.415794 7.410322 26 C 8.945544 9.968966 10.312596 9.731121 8.717393 27 C 10.172324 11.132202 11.385314 10.759662 9.804059 28 C 10.416586 11.275434 11.357675 10.636045 9.763170 29 C 9.485422 10.280729 10.247340 9.451925 8.621129 30 C 8.160725 9.013765 9.047731 8.270418 7.369651 31 C 11.776460 12.586980 12.608412 11.867158 11.047814 32 H 5.000547 5.241992 5.486597 5.394493 5.087172 33 H 4.300778 5.449156 6.348521 6.247016 5.236301 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395629 2.136302 1.090364 2.177412 3.374948 36 H 3.942040 4.849410 4.837380 3.896545 2.686672 37 H 7.272531 8.466207 9.145184 8.792243 7.676640 38 H 8.983773 10.075622 10.557863 10.066899 9.009490 39 H 11.049136 12.032758 12.347055 11.765544 10.798861 40 H 9.907611 10.605633 10.431892 9.570226 8.831511 41 H 7.503983 8.289215 8.208409 7.354854 6.493244 42 H 4.066158 5.018118 5.097422 4.181100 2.926800 43 H 4.458996 5.692743 6.155119 5.497530 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380616 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019871 4.726648 3.019098 2.506586 1.400873 27 C 7.218995 5.984497 4.403884 3.775190 2.420118 28 C 7.413968 6.329536 5.216949 4.262232 2.791923 29 C 6.472045 5.549031 4.971948 3.755124 2.420680 30 C 5.105846 4.165290 3.797461 2.476987 1.401704 31 C 8.794155 7.743635 6.621196 5.691852 4.221567 32 H 6.597226 7.805567 9.842300 10.005817 11.351609 33 H 4.647160 5.271555 6.603262 7.213116 8.658084 34 H 3.873565 4.588310 6.223353 6.566688 7.935370 35 H 6.005848 7.061430 9.143287 8.881467 9.916315 36 H 1.085375 2.089661 4.455310 3.865958 4.925985 37 H 4.831825 3.483581 1.081864 2.240860 2.943641 38 H 6.202549 4.841415 2.712797 2.746676 2.167458 39 H 8.153570 6.872702 5.057050 4.651567 3.403768 40 H 6.954640 6.192115 5.917922 4.623381 3.405000 41 H 4.477445 3.778546 4.072688 2.667574 2.149546 42 H 2.693317 3.888077 6.087798 5.899796 7.096042 43 H 2.770714 3.486257 5.205667 5.384626 6.699849 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429426 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487099 13.738596 13.958703 12.959229 11.629339 33 H 9.506961 10.858668 11.417674 10.729373 9.360743 34 H 8.931457 10.213138 10.598312 9.781518 8.437795 35 H 11.154337 12.181038 12.101181 10.975377 9.830831 36 H 6.252441 7.325323 7.314286 6.223419 4.923620 37 H 2.884831 4.218139 5.266981 5.308231 4.319968 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145392 1.084122 42 H 8.300001 9.451058 9.560128 8.541043 7.253118 43 H 7.708900 8.959641 9.316887 8.507562 7.182068 31 32 33 34 35 31 C 0.000000 32 H 15.319400 0.000000 33 H 12.836375 4.164470 0.000000 34 H 11.984600 5.223704 3.852485 0.000000 35 H 13.308303 6.126465 7.329386 4.260449 0.000000 36 H 8.632015 6.781999 5.425809 4.510813 5.821538 37 H 6.598416 10.681190 7.211766 6.970746 10.070377 38 H 4.576424 12.486574 9.235704 8.839605 11.427328 39 H 2.672291 14.623008 11.574759 11.020996 13.143246 40 H 2.674147 13.303393 11.360117 10.304227 11.102511 41 H 4.593617 10.882909 8.934961 7.896125 8.979042 42 H 10.883971 4.586870 3.829265 4.541587 6.136183 43 H 10.691749 5.131901 2.758216 4.519604 7.238239 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607652 2.210948 0.000000 39 H 8.326280 4.658929 2.450559 0.000000 40 H 6.548055 6.333957 4.960919 4.306063 0.000000 41 H 4.115077 4.805241 4.303163 4.959302 2.478216 42 H 2.668478 7.061649 8.473421 10.384561 8.879166 43 H 3.314863 6.033446 7.671530 9.781935 9.039495 41 42 43 41 H 0.000000 42 H 6.513099 0.000000 43 H 6.669591 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167526 0.0585081 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6471568191 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000084 0.000048 -0.000028 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3162 517. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 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 0.000000201 0.000000084 0.000000126 2 9 -0.000001524 -0.000000385 0.000000702 3 9 -0.000000543 -0.000000263 -0.000000501 4 8 -0.000000451 -0.000000164 -0.000000076 5 1 -0.000000717 -0.000000166 0.000000292 6 7 -0.000001432 -0.000000480 -0.000000787 7 7 -0.000001180 -0.000000404 -0.000000809 8 7 -0.000000942 -0.000000411 -0.000000768 9 7 0.000000563 0.000000190 -0.000000022 10 7 0.000002596 0.000000809 0.000000435 11 6 -0.000001604 -0.000000603 -0.000000770 12 6 -0.000001252 -0.000000376 -0.000000590 13 6 -0.000000689 -0.000000262 -0.000000515 14 6 -0.000000423 -0.000000164 -0.000000257 15 6 -0.000000671 -0.000000325 0.000000179 16 6 -0.000001030 -0.000000319 0.000000262 17 6 -0.000001255 -0.000000246 0.000000465 18 6 -0.000001175 -0.000000398 0.000000347 19 6 -0.000001049 -0.000000380 -0.000000022 20 6 -0.000000769 -0.000000101 -0.000000098 21 6 -0.000000121 0.000000044 -0.000000302 22 6 0.000000122 0.000000021 0.000000180 23 6 0.000000689 0.000000149 0.000000225 24 6 0.000000763 0.000000263 0.000000378 25 6 0.000001152 0.000000445 0.000000189 26 6 0.000001409 0.000000497 0.000000459 27 6 0.000001776 0.000000654 0.000000434 28 6 0.000001916 0.000000581 0.000000348 29 6 0.000001640 0.000000455 0.000000313 30 6 0.000001257 0.000000381 0.000000182 31 6 0.000002232 0.000000774 0.000000551 32 1 -0.000001790 -0.000000645 -0.000000927 33 1 -0.000001041 -0.000000386 -0.000000528 34 1 -0.000001107 -0.000000312 0.000000351 35 1 -0.000001446 -0.000000373 0.000000506 36 1 -0.000000068 -0.000000024 -0.000000190 37 1 0.000000742 0.000000240 0.000000413 38 1 0.000001336 0.000000444 0.000000479 39 1 0.000002003 0.000000655 0.000000577 40 1 0.000001700 0.000000551 0.000000206 41 1 0.000001058 0.000000339 0.000000098 42 1 -0.000000535 -0.000000197 -0.000000809 43 1 -0.000000342 -0.000000193 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000040 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 32 DE= 4.50D-11 DEPred=-1.17D-11 R=-3.84D+00 Trust test=-3.84D+00 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00065 0.00277 0.00492 0.00536 0.00689 Eigenvalues --- 0.01164 0.01508 0.01561 0.01704 0.01797 Eigenvalues --- 0.01825 0.01887 0.01942 0.02058 0.02074 Eigenvalues --- 0.02081 0.02118 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02191 0.02210 0.02216 0.02272 Eigenvalues --- 0.02329 0.02376 0.02404 0.02456 0.02505 Eigenvalues --- 0.02543 0.03728 0.04710 0.04912 0.05418 Eigenvalues --- 0.05543 0.06245 0.06656 0.07187 0.07425 Eigenvalues --- 0.07596 0.08495 0.09384 0.11410 0.12714 Eigenvalues --- 0.14834 0.15616 0.15832 0.15932 0.15976 Eigenvalues --- 0.16000 0.16007 0.16020 0.16032 0.16102 Eigenvalues --- 0.16153 0.16417 0.18877 0.21482 0.22048 Eigenvalues --- 0.22597 0.23029 0.23181 0.23720 0.23778 Eigenvalues --- 0.23819 0.23927 0.24186 0.24870 0.25086 Eigenvalues --- 0.25136 0.25257 0.25527 0.25856 0.26419 Eigenvalues --- 0.27667 0.28414 0.32051 0.33336 0.34382 Eigenvalues --- 0.34415 0.34807 0.34981 0.35247 0.35328 Eigenvalues --- 0.35364 0.35388 0.35447 0.35535 0.35798 Eigenvalues --- 0.35868 0.35953 0.36456 0.37122 0.40139 Eigenvalues --- 0.40592 0.40818 0.41237 0.41871 0.42494 Eigenvalues --- 0.43146 0.44389 0.45422 0.45844 0.46129 Eigenvalues --- 0.46649 0.46830 0.46969 0.47435 0.48701 Eigenvalues --- 0.49289 0.50805 0.51669 0.52412 0.52478 Eigenvalues --- 0.53701 0.54444 0.54704 0.56078 0.57748 Eigenvalues --- 0.59874 0.65884 1.27086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.26422667D-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: 0.40399 0.59601 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 -0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 -0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.65761 0.00000 -0.00000 0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 -0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 -0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 -0.00000 0.00000 -0.00000 2.05569 R20 2.06483 0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 0.00000 2.95093 R22 2.79261 0.00000 -0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 -0.00000 0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 0.00000 -0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 -0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 0.00000 2.64884 R38 2.61845 -0.00000 -0.00000 0.00000 -0.00000 2.61845 R39 2.04926 0.00000 -0.00000 0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 -0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 0.00000 -0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 -0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 0.00000 -0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 -0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 -0.00000 0.00000 -0.00000 2.04939 R46 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 -0.00000 0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 0.00000 1.90745 A3 1.78742 -0.00000 -0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 -0.00000 0.00000 0.00000 1.91618 A6 2.11307 -0.00000 0.00000 -0.00000 -0.00000 2.11307 A7 2.25318 0.00000 -0.00000 0.00000 0.00000 2.25318 A8 1.95705 0.00000 0.00000 0.00000 0.00000 1.95705 A9 2.01031 0.00000 -0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 -0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 -0.00000 0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 0.00000 2.14113 A15 1.95345 -0.00000 -0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 -0.00000 0.00000 0.00000 1.90907 A18 1.92257 0.00000 0.00000 -0.00000 0.00000 1.92257 A19 1.88522 0.00000 -0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 -0.00000 0.00000 1.95707 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0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 -0.00000 0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.587292D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200609 5.357296 7.722657 2 9 0 -0.349924 7.417946 1.469620 3 9 0 2.952301 10.149495 4.814114 4 8 0 2.729748 5.925648 5.047760 5 1 0 1.785138 5.732433 4.980046 6 7 0 5.158143 6.088283 1.631980 7 7 0 4.906009 8.150117 2.525583 8 7 0 4.745845 7.199223 3.471109 9 7 0 1.882679 7.727844 8.746253 10 7 0 -0.105236 9.146649 15.942545 11 6 0 5.151692 7.433664 1.444587 12 6 0 4.894500 5.980072 2.920978 13 6 0 4.414076 7.549004 4.828424 14 6 0 2.914223 7.317103 5.135081 15 6 0 2.014236 8.094530 4.123092 16 6 0 1.193724 7.391110 3.236056 17 6 0 0.433828 8.105578 2.322591 18 6 0 0.417224 9.501101 2.306412 19 6 0 1.256595 10.199060 3.160037 20 6 0 2.045120 9.486321 4.023921 21 6 0 2.562537 7.842268 6.470886 22 6 0 2.206057 7.121808 7.593365 23 6 0 1.769414 5.504773 9.340495 24 6 0 1.643083 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070089 6.427765 12.128682 27 6 0 0.716133 6.893108 13.384915 28 6 0 0.558535 8.268834 13.596117 29 6 0 0.758866 9.171485 12.542728 30 6 0 1.112071 8.695796 11.291389 31 6 0 0.192526 8.752924 14.890558 32 1 0 5.339618 7.900383 0.486922 33 1 0 4.803712 5.067496 3.491979 34 1 0 1.168351 6.308362 3.198600 35 1 0 -0.298587 9.996201 1.649614 36 1 0 2.576523 8.920320 6.595972 37 1 0 1.619101 4.621715 9.947162 38 1 0 1.191586 5.359517 11.987056 39 1 0 0.562530 6.197424 14.202329 40 1 0 0.636470 10.235972 12.710067 41 1 0 1.268424 9.385570 10.469753 42 1 0 4.668006 8.597189 4.970534 43 1 0 4.998708 6.932089 5.515103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060593 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799154 4.441006 4.571678 0.966543 0.000000 6 N 6.810118 5.668612 5.611164 4.194176 4.765851 7 N 6.490656 5.410726 3.612736 4.005715 4.648593 8 N 5.286453 5.479111 3.704668 2.858754 3.632376 9 N 2.601601 7.617739 4.740275 4.200511 4.263273 10 N 9.340379 14.577855 11.584309 11.709327 11.636442 11 C 7.241158 5.501695 4.854562 4.595953 5.169850 12 C 5.540851 5.628312 4.973952 3.035180 3.737542 13 C 4.252013 5.830475 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525932 3.617724 2.362279 2.463943 2.523164 16 C 5.027903 2.346032 3.632018 2.790917 2.478402 17 C 6.311520 1.347095 4.089987 4.177307 3.810502 18 C 7.048921 2.372398 3.624307 5.064249 4.818959 19 C 6.719475 3.629464 2.369356 4.898543 4.852066 20 C 5.545600 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803028 2.867073 2.393048 2.697843 22 C 1.769250 6.642364 4.177082 2.860971 2.989477 23 C 1.680796 8.372723 6.592480 4.418930 4.366416 24 C 2.560246 8.511936 6.059134 4.890757 4.877707 25 C 3.989369 9.735111 7.067091 6.350120 6.313193 26 C 4.673011 10.798727 8.420030 7.290133 7.217879 27 C 6.051739 11.974397 9.437326 8.631267 8.551711 28 C 6.758031 12.190211 9.294653 9.125738 9.065018 29 C 6.313457 11.265791 8.093153 8.402046 8.371050 30 C 5.006630 10.011867 6.888743 7.019509 7.004827 31 C 8.181778 13.498074 10.540469 10.550434 10.482272 32 H 8.287130 5.793904 5.429768 5.613577 6.125561 33 H 4.975818 6.014525 5.567987 2.730972 3.430492 34 H 4.736790 2.554546 4.532843 2.450270 1.971210 35 H 8.040353 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091035 2.197066 3.374685 3.660619 37 H 2.414053 9.141372 7.660415 5.190175 5.092495 38 H 4.382149 10.827273 8.803130 7.130236 7.041985 39 H 6.736116 12.823577 10.462717 9.411526 9.314585 40 H 7.149983 11.630215 8.229011 9.037237 9.019674 41 H 4.964121 9.353769 5.950233 6.595797 6.614325 42 H 4.915194 6.231102 2.319001 3.301506 4.064215 43 H 3.896489 6.723827 3.876967 2.525770 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929328 6.025306 0.000000 10 N 15.551497 14.356898 13.522654 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516456 12 C 1.320126 2.205802 1.345761 6.786723 14.303349 13 C 3.592297 2.430310 1.440389 4.667906 12.103733 14 C 4.337845 3.386828 2.477406 3.778009 11.369505 15 C 4.484954 3.304160 2.947599 4.639546 12.053987 16 C 4.470687 3.855116 3.565058 5.563301 12.892791 17 C 5.183201 4.477007 4.553467 6.595854 13.670317 18 C 5.880348 4.692801 5.039059 6.838388 13.650741 19 C 5.869883 4.233074 4.612012 6.140415 12.897855 20 C 5.192202 3.495017 3.581946 5.041731 12.115817 21 C 5.764429 4.599135 3.765501 2.377520 9.926266 22 C 6.732095 5.833488 4.842470 1.342015 8.896677 23 C 8.440685 7.954815 6.795586 2.303909 7.769469 24 C 8.856842 8.010770 6.990412 1.335829 6.853888 25 C 10.279970 9.321069 8.355245 2.435634 5.383617 26 C 11.269791 10.483334 9.437155 3.713668 4.829004 27 C 12.590102 11.707272 10.705878 4.855388 3.506361 28 C 13.001991 11.894173 11.008788 5.056402 2.591694 29 C 12.161587 10.889682 10.103469 4.214294 3.507998 30 C 10.792313 9.567188 8.752190 2.829926 4.828908 31 C 14.406511 13.246619 12.391550 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955264 16.433986 33 H 2.151099 3.232173 2.132615 6.573985 13.991206 34 H 4.291989 4.220793 3.696804 5.770758 13.118157 35 H 6.711783 5.591347 6.048738 7.763096 14.319463 36 H 6.271078 4.752661 4.175272 2.554825 9.726330 37 H 9.155211 8.850605 7.639328 3.340613 7.706685 38 H 11.112708 10.540581 9.409497 4.073006 5.627612 39 H 13.384515 12.610520 11.561263 5.818396 3.488867 40 H 12.663841 11.238482 10.557800 4.853407 3.490798 41 H 10.203345 8.824297 8.115023 2.468970 5.647608 42 H 4.204853 2.496859 2.051497 4.771778 11.977929 43 H 3.976943 3.229460 2.076827 4.558860 11.818887 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516089 0.000000 14 C 4.317361 3.257515 1.548347 0.000000 15 C 4.177889 3.769871 2.560141 1.561567 0.000000 16 C 4.344731 3.973166 3.596003 2.563570 1.398167 17 C 4.845679 4.977292 4.736175 3.831991 2.395749 18 C 5.237578 5.728991 5.113321 4.359612 2.798073 19 C 5.075624 5.575963 4.447021 3.867067 2.435270 20 C 4.529587 4.650724 3.164234 2.587571 1.395662 21 C 5.668718 4.637636 2.492365 1.477787 2.424130 22 C 6.825064 5.510217 3.564092 2.565697 3.609125 23 C 8.803737 7.155576 5.615328 4.720236 5.829929 24 C 9.012399 7.591638 5.669800 4.785901 5.750678 25 C 10.377492 9.017233 6.990702 6.156732 7.027683 26 C 11.481342 9.980399 8.107602 7.287126 8.231585 27 C 12.749032 11.304263 9.344438 8.548165 9.429202 28 C 13.017461 11.747239 9.604988 8.834262 9.585805 29 C 12.061744 10.948363 8.689275 7.934577 8.580563 30 C 10.717791 9.578398 7.347673 6.561149 7.249822 31 C 14.391939 13.155536 10.978045 10.229298 10.940313 32 H 1.081787 3.132148 4.452946 5.275239 4.931286 33 H 3.148279 1.080315 2.845309 3.366109 4.164422 34 H 4.495539 3.750871 3.838001 2.795637 2.181880 35 H 6.026124 6.686839 6.188926 5.445016 3.883761 36 H 5.947975 5.246299 2.895054 2.195119 2.667065 37 H 9.627047 7.870237 6.525518 5.665560 6.792376 38 H 11.451121 9.812769 8.150111 7.331383 8.366539 39 H 13.614282 12.086442 10.224054 9.433934 10.358450 40 H 12.455970 11.492161 9.143873 8.431391 8.956571 41 H 10.017152 9.040457 6.715110 5.953649 6.519443 42 H 3.744335 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765263 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541372 4.670020 4.969601 4.268685 2.993037 22 C 4.481460 5.647093 6.067358 5.479540 4.284595 23 C 6.415127 7.602562 8.202279 7.778005 6.647909 24 C 6.527359 7.605171 7.972870 7.379804 6.293845 25 C 7.833032 8.820712 9.069365 8.415770 7.410308 26 C 8.945508 9.968917 10.312546 9.731086 8.717374 27 C 10.172287 11.132151 11.385262 10.759625 9.804038 28 C 10.416560 11.275397 11.357635 10.636015 9.763152 29 C 9.485408 10.280710 10.247318 9.451906 8.621116 30 C 8.160714 9.013752 9.047715 8.270404 7.369641 31 C 11.776432 12.586941 12.608370 11.867126 11.047795 32 H 5.000554 5.242000 5.486602 5.394492 5.087168 33 H 4.300778 5.449156 6.348520 6.247013 5.236297 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849406 4.837376 3.896541 2.686670 37 H 7.272512 8.466183 9.145161 8.792226 7.676631 38 H 8.983728 10.075561 10.557803 10.066859 9.009470 39 H 11.049091 12.032696 12.346993 11.765501 10.798838 40 H 9.907605 10.605626 10.431881 9.570213 8.831501 41 H 7.503987 8.289221 8.208412 7.354852 6.493240 42 H 4.066162 5.018122 5.097425 4.181102 2.926801 43 H 4.458998 5.692745 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726650 3.019099 2.506586 1.400873 27 C 7.218997 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794153 7.743634 6.621198 5.691853 4.221567 32 H 6.597225 7.805570 9.842309 10.005823 11.351614 33 H 4.647161 5.271563 6.603280 7.213131 8.658101 34 H 3.873561 4.588299 6.223335 6.566670 7.935348 35 H 6.005841 7.061413 9.143260 8.881437 9.916276 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202555 4.841419 2.712798 2.746678 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954634 6.192112 5.917924 4.623381 3.405000 41 H 4.477438 3.778542 4.072690 2.667574 2.149546 42 H 2.693317 3.888083 6.087810 5.899807 7.096053 43 H 2.770718 3.486269 5.205689 5.384647 6.699872 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487115 13.738611 13.958707 12.959222 11.629331 33 H 9.506993 10.858698 11.417692 10.729378 9.360746 34 H 8.931421 10.213101 10.598287 9.781507 8.437787 35 H 11.154276 12.180974 12.101132 10.975349 9.830811 36 H 6.252444 7.325325 7.314283 6.223413 4.923614 37 H 2.884833 4.218142 5.266987 5.308237 4.319973 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300030 9.451084 9.560139 8.541037 7.253110 43 H 7.708945 8.959683 9.316910 8.507566 7.182068 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836394 4.164470 0.000000 34 H 11.984573 5.223715 3.852489 0.000000 35 H 13.308251 6.126473 7.329386 4.260448 0.000000 36 H 8.632012 6.781995 5.425808 4.510810 5.821533 37 H 6.598422 10.681200 7.211785 6.970727 10.070349 38 H 4.576424 12.486602 9.235749 8.839559 11.427255 39 H 2.672291 14.623030 11.574798 11.020952 13.143168 40 H 2.674147 13.303377 11.360114 10.304223 11.102497 41 H 4.593617 10.882891 8.934951 7.896132 8.979045 42 H 10.883982 4.586870 3.829266 4.541592 6.136187 43 H 10.691772 5.131901 2.758217 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607658 2.210947 0.000000 39 H 8.326283 4.658932 2.450558 0.000000 40 H 6.548046 6.333963 4.960918 4.306063 0.000000 41 H 4.115065 4.805246 4.303163 4.959302 2.478216 42 H 2.668476 7.061660 8.473464 10.384596 8.879148 43 H 3.314864 6.033467 7.671593 9.781989 9.039484 41 42 43 41 H 0.000000 42 H 6.513073 0.000000 43 H 6.669569 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167520 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474889836 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000052 -0.000029 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2710 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2132. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2900 231. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000167 0.000000049 0.000000165 2 9 -0.000001514 -0.000000384 0.000000717 3 9 -0.000000523 -0.000000217 -0.000000458 4 8 -0.000000487 -0.000000207 -0.000000056 5 1 -0.000000661 -0.000000150 0.000000290 6 7 -0.000001483 -0.000000543 -0.000000733 7 7 -0.000001203 -0.000000392 -0.000000808 8 7 -0.000000944 -0.000000422 -0.000000748 9 7 0.000000525 0.000000138 0.000000062 10 7 0.000002591 0.000000816 0.000000467 11 6 -0.000001556 -0.000000557 -0.000000764 12 6 -0.000001217 -0.000000395 -0.000000632 13 6 -0.000000643 -0.000000247 -0.000000549 14 6 -0.000000469 -0.000000140 -0.000000239 15 6 -0.000000695 -0.000000317 0.000000104 16 6 -0.000001054 -0.000000291 0.000000252 17 6 -0.000001276 -0.000000302 0.000000460 18 6 -0.000001233 -0.000000442 0.000000304 19 6 -0.000001007 -0.000000252 0.000000023 20 6 -0.000000763 -0.000000194 -0.000000128 21 6 -0.000000136 -0.000000031 -0.000000160 22 6 0.000000182 0.000000097 0.000000098 23 6 0.000000636 0.000000210 0.000000274 24 6 0.000000748 0.000000268 0.000000252 25 6 0.000001181 0.000000381 0.000000226 26 6 0.000001441 0.000000499 0.000000406 27 6 0.000001815 0.000000598 0.000000430 28 6 0.000001908 0.000000605 0.000000342 29 6 0.000001613 0.000000498 0.000000266 30 6 0.000001247 0.000000386 0.000000191 31 6 0.000002233 0.000000776 0.000000550 32 1 -0.000001788 -0.000000639 -0.000000928 33 1 -0.000001034 -0.000000367 -0.000000531 34 1 -0.000001086 -0.000000307 0.000000375 35 1 -0.000001429 -0.000000373 0.000000487 36 1 -0.000000068 -0.000000033 -0.000000212 37 1 0.000000776 0.000000281 0.000000411 38 1 0.000001373 0.000000449 0.000000459 39 1 0.000002014 0.000000658 0.000000585 40 1 0.000001685 0.000000544 0.000000205 41 1 0.000001039 0.000000333 0.000000093 42 1 -0.000000537 -0.000000204 -0.000000809 43 1 -0.000000371 -0.000000181 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002591 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000020 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 33 DE= -4.32D-11 DEPred=-1.59D-11 R= 2.72D+00 Trust test= 2.72D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00063 0.00269 0.00490 0.00522 0.00686 Eigenvalues --- 0.01169 0.01503 0.01560 0.01701 0.01796 Eigenvalues --- 0.01828 0.01900 0.01954 0.02053 0.02075 Eigenvalues --- 0.02079 0.02120 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02192 0.02210 0.02216 0.02269 Eigenvalues --- 0.02333 0.02378 0.02403 0.02462 0.02505 Eigenvalues --- 0.02541 0.03742 0.04720 0.04923 0.05434 Eigenvalues --- 0.05553 0.06235 0.06660 0.07162 0.07409 Eigenvalues --- 0.07593 0.08495 0.09383 0.11382 0.12708 Eigenvalues --- 0.14764 0.15598 0.15842 0.15930 0.15981 Eigenvalues --- 0.16000 0.16007 0.16021 0.16032 0.16096 Eigenvalues --- 0.16153 0.16439 0.18895 0.21498 0.22049 Eigenvalues --- 0.22602 0.23028 0.23179 0.23731 0.23798 Eigenvalues --- 0.23823 0.23936 0.24191 0.24876 0.25092 Eigenvalues --- 0.25138 0.25283 0.25521 0.25854 0.26426 Eigenvalues --- 0.27644 0.28436 0.32042 0.33283 0.34389 Eigenvalues --- 0.34442 0.34818 0.34982 0.35249 0.35329 Eigenvalues --- 0.35365 0.35390 0.35447 0.35535 0.35800 Eigenvalues --- 0.35870 0.35942 0.36461 0.37202 0.40154 Eigenvalues --- 0.40662 0.40768 0.41265 0.41871 0.42495 Eigenvalues --- 0.43162 0.44364 0.45396 0.45862 0.46125 Eigenvalues --- 0.46649 0.46817 0.46929 0.47435 0.48667 Eigenvalues --- 0.49297 0.50732 0.51675 0.52410 0.52485 Eigenvalues --- 0.53727 0.54431 0.54658 0.56122 0.57746 Eigenvalues --- 0.59884 0.65873 1.27089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-5.62527061D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.66003 0.33997 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 -0.00000 0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49468 -0.00000 -0.00000 0.00000 -0.00000 2.49468 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 0.00000 2.54312 R12 2.72194 0.00000 -0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 0.00000 2.53604 R14 2.52435 -0.00000 -0.00000 0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 0.00000 2.79261 R23 2.64215 0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63742 0.00000 -0.00000 0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 -0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 -0.00000 0.00000 2.61873 R29 2.06049 0.00000 -0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 -0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.373464D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200602 5.357297 7.722656 2 9 0 -0.349915 7.417954 1.469607 3 9 0 2.952302 10.149496 4.814116 4 8 0 2.729739 5.925648 5.047759 5 1 0 1.785128 5.732436 4.980045 6 7 0 5.158141 6.088278 1.631984 7 7 0 4.906014 8.150112 2.525588 8 7 0 4.745843 7.199219 3.471113 9 7 0 1.882674 7.727845 8.746253 10 7 0 -0.105228 9.146647 15.942549 11 6 0 5.151697 7.433660 1.444592 12 6 0 4.894494 5.980067 2.920981 13 6 0 4.414072 7.549001 4.828427 14 6 0 2.914217 7.317103 5.135081 15 6 0 2.014236 8.094532 4.123089 16 6 0 1.193725 7.391114 3.236050 17 6 0 0.433834 8.105585 2.322582 18 6 0 0.417233 9.501107 2.306404 19 6 0 1.256602 10.199064 3.160033 20 6 0 2.045122 9.486324 4.023919 21 6 0 2.562531 7.842269 6.470885 22 6 0 2.206051 7.121808 7.593365 23 6 0 1.769411 5.504773 9.340494 24 6 0 1.643081 6.851460 9.725531 25 6 0 1.270719 7.321067 11.068398 26 6 0 1.070110 6.427766 12.128688 27 6 0 0.716157 6.893108 13.384921 28 6 0 0.558539 8.268832 13.596119 29 6 0 0.758849 9.171483 12.542725 30 6 0 1.112052 8.695794 11.291386 31 6 0 0.192532 8.752921 14.890562 32 1 0 5.339628 7.900378 0.486928 33 1 0 4.803700 5.067491 3.491982 34 1 0 1.168351 6.308367 3.198593 35 1 0 -0.298575 9.996209 1.649603 36 1 0 2.576517 8.920320 6.595971 37 1 0 1.619096 4.621715 9.947161 38 1 0 1.191624 5.359519 11.987065 39 1 0 0.562571 6.197425 14.202339 40 1 0 0.636437 10.235968 12.710061 41 1 0 1.268388 9.385567 10.469747 42 1 0 4.668004 8.597185 4.970537 43 1 0 4.998701 6.932084 5.515107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060600 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799155 4.441008 4.571678 0.966543 0.000000 6 N 6.810115 5.668606 5.611166 4.194175 4.765853 7 N 6.490654 5.410724 3.612740 4.005716 4.648596 8 N 5.286450 5.479108 3.704670 2.858754 3.632377 9 N 2.601601 7.617747 4.740274 4.200511 4.263273 10 N 9.340379 14.577870 11.584309 11.709326 11.636442 11 C 7.241156 5.501692 4.854565 4.595954 5.169853 12 C 5.540847 5.628306 4.973953 3.035179 3.737542 13 C 4.252009 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617724 2.362279 2.463943 2.523165 16 C 5.027907 2.346032 3.632018 2.790917 2.478404 17 C 6.311526 1.347095 4.089987 4.177307 3.810504 18 C 7.048926 2.372398 3.624307 5.064249 4.818960 19 C 6.719478 3.629464 2.369356 4.898543 4.852067 20 C 5.545602 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803031 2.867072 2.393048 2.697842 22 C 1.769251 6.642369 4.177081 2.860971 2.989477 23 C 1.680796 8.372733 6.592479 4.418930 4.366417 24 C 2.560246 8.511946 6.059133 4.890757 4.877708 25 C 3.989369 9.735123 7.067091 6.350120 6.313193 26 C 4.673011 10.798747 8.420029 7.290133 7.217883 27 C 6.051739 11.974418 9.437325 8.631267 8.551714 28 C 6.758031 12.190225 9.294653 9.125737 9.065019 29 C 6.313457 11.265796 8.093154 8.402046 8.371047 30 C 5.006630 10.011871 6.888744 7.019509 7.004824 31 C 8.181777 13.498089 10.540470 10.550434 10.482273 32 H 8.287129 5.793902 5.429771 5.613578 6.125564 33 H 4.975813 6.014518 5.567988 2.730969 3.430490 34 H 4.736795 2.554547 4.532843 2.450270 1.971213 35 H 8.040359 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091036 2.197065 3.374685 3.660618 37 H 2.414053 9.141383 7.660414 5.190175 5.092496 38 H 4.382148 10.827299 8.803128 7.130236 7.041991 39 H 6.736116 12.823603 10.462715 9.411526 9.314589 40 H 7.149983 11.630215 8.229013 9.037237 9.019670 41 H 4.964120 9.353765 5.950236 6.595797 6.614319 42 H 4.915191 6.231100 2.319002 3.301506 4.064215 43 H 3.896484 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929327 6.025304 0.000000 10 N 15.551494 14.356897 13.522652 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005455 15.516455 12 C 1.320126 2.205802 1.345761 6.786721 14.303345 13 C 3.592297 2.430310 1.440389 4.667904 12.103730 14 C 4.337845 3.386829 2.477406 3.778009 11.369505 15 C 4.484953 3.304161 2.947599 4.639550 12.053992 16 C 4.470683 3.855116 3.565055 5.563307 12.892800 17 C 5.183197 4.477006 4.553465 6.595861 13.670329 18 C 5.880345 4.692801 5.039058 6.838395 13.650754 19 C 5.869882 4.233076 4.612011 6.140420 12.897864 20 C 5.192202 3.495019 3.581946 5.041734 12.115822 21 C 5.764429 4.599136 3.765501 2.377520 9.926267 22 C 6.732094 5.833487 4.842468 1.342015 8.896677 23 C 8.440682 7.954813 6.795582 2.303909 7.769469 24 C 8.856839 8.010769 6.990409 1.335829 6.853888 25 C 10.279967 9.321067 8.355242 2.435634 5.383617 26 C 11.269785 10.483328 9.437148 3.713668 4.829004 27 C 12.590096 11.707267 10.705871 4.855388 3.506361 28 C 13.001988 11.894171 11.008785 5.056402 2.591694 29 C 12.161588 10.889684 10.103470 4.214294 3.507998 30 C 10.792314 9.567191 8.752192 2.829927 4.828908 31 C 14.406508 13.246617 12.391547 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955264 16.433985 33 H 2.151099 3.232173 2.132615 6.573982 13.991202 34 H 4.291984 4.220792 3.696800 5.770764 13.118166 35 H 6.711780 5.591347 6.048736 7.763103 14.319478 36 H 6.271078 4.752662 4.175273 2.554825 9.726330 37 H 9.155208 8.850603 7.639325 3.340612 7.706684 38 H 11.112698 10.540572 9.409485 4.073005 5.627612 39 H 13.384507 12.610512 11.561253 5.818396 3.488867 40 H 12.663844 11.238487 10.557805 4.853408 3.490798 41 H 10.203350 8.824303 8.115028 2.468972 5.647608 42 H 4.204853 2.496858 2.051497 4.771776 11.977926 43 H 3.976943 3.229460 2.076827 4.558856 11.818881 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516089 0.000000 14 C 4.317362 3.257514 1.548347 0.000000 15 C 4.177890 3.769869 2.560141 1.561567 0.000000 16 C 4.344729 3.973161 3.596001 2.563570 1.398167 17 C 4.845677 4.977288 4.736173 3.831991 2.395749 18 C 5.237577 5.728987 5.113320 4.359612 2.798073 19 C 5.075625 5.575961 4.447021 3.867067 2.435270 20 C 4.529588 4.650723 3.164234 2.587571 1.395662 21 C 5.668718 4.637635 2.492364 1.477787 2.424131 22 C 6.825064 5.510215 3.564090 2.565696 3.609127 23 C 8.803735 7.155571 5.615323 4.720235 5.829932 24 C 9.012397 7.591634 5.669796 4.785900 5.750682 25 C 10.377490 9.017229 6.990698 6.156732 7.027687 26 C 11.481336 9.980391 8.107593 7.287125 8.231592 27 C 12.749027 11.304256 9.344430 8.548164 9.429209 28 C 13.017459 11.747235 9.604985 8.834262 9.585809 29 C 12.061746 10.948363 8.689276 7.934578 8.580565 30 C 10.717793 9.578399 7.347675 6.561150 7.249824 31 C 14.391938 13.155532 10.978041 10.229298 10.940318 32 H 1.081787 3.132148 4.452946 5.275240 4.931287 33 H 3.148279 1.080315 2.845309 3.366107 4.164419 34 H 4.495537 3.750865 3.837999 2.795637 2.181880 35 H 6.026123 6.686835 6.188925 5.445016 3.883761 36 H 5.947976 5.246300 2.895054 2.195119 2.667065 37 H 9.627045 7.870233 6.525514 5.665560 6.792379 38 H 11.451112 9.812757 8.150098 7.331381 8.366547 39 H 13.614275 12.086432 10.224043 9.433933 10.358457 40 H 12.455975 11.492164 9.143877 8.431393 8.956572 41 H 10.017158 9.040461 6.715117 5.953650 6.519442 42 H 3.744334 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765264 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670022 4.969603 4.268686 2.993037 22 C 4.481464 5.647098 6.067362 5.479543 4.284597 23 C 6.415133 7.602570 8.202286 7.778010 6.647912 24 C 6.527366 7.605180 7.972878 7.379809 6.293848 25 C 7.833039 8.820722 9.069374 8.415777 7.410312 26 C 8.945520 9.968933 10.312562 9.731097 8.717379 27 C 10.172299 11.132168 11.385278 10.759636 9.804044 28 C 10.416568 11.275409 11.357647 10.636023 9.763157 29 C 9.485412 10.280715 10.247323 9.451910 8.621119 30 C 8.160717 9.013755 9.047719 8.270407 7.369643 31 C 11.776440 12.586953 12.608382 11.867135 11.047800 32 H 5.000553 5.241999 5.486602 5.394493 5.087170 33 H 4.300773 5.449150 6.348515 6.247010 5.236296 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849407 4.837377 3.896542 2.686670 37 H 7.272519 8.466192 9.145169 8.792232 7.676634 38 H 8.983743 10.075582 10.557823 10.066872 9.009476 39 H 11.049106 12.032717 12.347012 11.765514 10.798845 40 H 9.907606 10.605626 10.431882 9.570215 8.831502 41 H 7.503984 8.289217 8.208409 7.354851 6.493240 42 H 4.066161 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971949 3.755124 2.420680 30 C 5.105843 4.165289 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221567 32 H 6.597225 7.805570 9.842307 10.005822 11.351613 33 H 4.647160 5.271560 6.603274 7.213127 8.658097 34 H 3.873563 4.588303 6.223342 6.566677 7.935356 35 H 6.005843 7.061419 9.143269 8.881446 9.916288 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240861 2.943643 38 H 6.202554 4.841418 2.712798 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954636 6.192113 5.917924 4.623381 3.405000 41 H 4.477440 3.778543 4.072689 2.667574 2.149546 42 H 2.693317 3.888081 6.087806 5.899803 7.096050 43 H 2.770717 3.486266 5.205682 5.384641 6.699865 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487111 13.738607 13.958706 12.959224 11.629334 33 H 9.506983 10.858690 11.417687 10.729377 9.360746 34 H 8.931433 10.213114 10.598295 9.781510 8.437789 35 H 11.154295 12.180994 12.101146 10.975356 9.830816 36 H 6.252443 7.325324 7.314284 6.223414 4.923616 37 H 2.884833 4.218142 5.266985 5.308235 4.319971 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300020 9.451076 9.560135 8.541039 7.253113 43 H 7.708931 8.959670 9.316904 8.507566 7.182069 31 32 33 34 35 31 C 0.000000 32 H 15.319402 0.000000 33 H 12.836389 4.164470 0.000000 34 H 11.984582 5.223713 3.852481 0.000000 35 H 13.308266 6.126472 7.329381 4.260448 0.000000 36 H 8.632012 6.781996 5.425808 4.510811 5.821534 37 H 6.598420 10.681198 7.211779 6.970735 10.070358 38 H 4.576424 12.486595 9.235735 8.839575 11.427279 39 H 2.672291 14.623024 11.574787 11.020967 13.143193 40 H 2.674147 13.303382 11.360116 10.304224 11.102499 41 H 4.593617 10.882897 8.934954 7.896129 8.979042 42 H 10.883978 4.586869 3.829266 4.541590 6.136186 43 H 10.691766 5.131901 2.758218 4.519607 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607656 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548048 6.333962 4.960918 4.306063 0.000000 41 H 4.115069 4.805245 4.303163 4.959302 2.478216 42 H 2.668477 7.061656 8.473450 10.384584 8.879154 43 H 3.314865 6.033460 7.671573 9.781972 9.039489 41 42 43 41 H 0.000000 42 H 6.513082 0.000000 43 H 6.669578 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473982064 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000016 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2821 1249. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000166 0.000000067 0.000000181 2 9 -0.000001521 -0.000000391 0.000000717 3 9 -0.000000504 -0.000000203 -0.000000447 4 8 -0.000000496 -0.000000188 -0.000000043 5 1 -0.000000660 -0.000000162 0.000000283 6 7 -0.000001496 -0.000000507 -0.000000756 7 7 -0.000001215 -0.000000429 -0.000000792 8 7 -0.000000947 -0.000000384 -0.000000735 9 7 0.000000526 0.000000166 0.000000054 10 7 0.000002586 0.000000816 0.000000459 11 6 -0.000001544 -0.000000584 -0.000000787 12 6 -0.000001203 -0.000000382 -0.000000612 13 6 -0.000000625 -0.000000255 -0.000000588 14 6 -0.000000462 -0.000000124 -0.000000263 15 6 -0.000000702 -0.000000336 0.000000109 16 6 -0.000001053 -0.000000306 0.000000262 17 6 -0.000001267 -0.000000310 0.000000454 18 6 -0.000001224 -0.000000387 0.000000318 19 6 -0.000001023 -0.000000283 0.000000005 20 6 -0.000000783 -0.000000189 -0.000000141 21 6 -0.000000133 -0.000000024 -0.000000165 22 6 0.000000171 0.000000046 0.000000108 23 6 0.000000639 0.000000199 0.000000258 24 6 0.000000750 0.000000259 0.000000236 25 6 0.000001175 0.000000399 0.000000239 26 6 0.000001429 0.000000491 0.000000416 27 6 0.000001797 0.000000597 0.000000441 28 6 0.000001904 0.000000589 0.000000361 29 6 0.000001629 0.000000504 0.000000257 30 6 0.000001263 0.000000392 0.000000185 31 6 0.000002240 0.000000775 0.000000548 32 1 -0.000001792 -0.000000637 -0.000000920 33 1 -0.000001029 -0.000000379 -0.000000525 34 1 -0.000001082 -0.000000298 0.000000377 35 1 -0.000001424 -0.000000380 0.000000495 36 1 -0.000000063 -0.000000027 -0.000000214 37 1 0.000000776 0.000000278 0.000000416 38 1 0.000001365 0.000000443 0.000000456 39 1 0.000002005 0.000000661 0.000000575 40 1 0.000001693 0.000000551 0.000000208 41 1 0.000001047 0.000000330 0.000000101 42 1 -0.000000534 -0.000000211 -0.000000801 43 1 -0.000000380 -0.000000186 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002586 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000016 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 34 DE= -1.14D-11 DEPred=-3.37D-12 R= 3.37D+00 Trust test= 3.37D+00 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00062 0.00274 0.00486 0.00520 0.00681 Eigenvalues --- 0.01162 0.01505 0.01562 0.01704 0.01797 Eigenvalues --- 0.01827 0.01895 0.01937 0.02055 0.02074 Eigenvalues --- 0.02079 0.02120 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02193 0.02210 0.02216 0.02274 Eigenvalues --- 0.02332 0.02384 0.02407 0.02460 0.02506 Eigenvalues --- 0.02540 0.03756 0.04714 0.04922 0.05440 Eigenvalues --- 0.05556 0.06240 0.06659 0.07186 0.07387 Eigenvalues --- 0.07597 0.08495 0.09371 0.11432 0.12717 Eigenvalues --- 0.14853 0.15587 0.15827 0.15928 0.15983 Eigenvalues --- 0.16000 0.16008 0.16023 0.16033 0.16101 Eigenvalues --- 0.16152 0.16415 0.18904 0.21439 0.22052 Eigenvalues --- 0.22607 0.23027 0.23215 0.23737 0.23796 Eigenvalues --- 0.23822 0.23922 0.24197 0.24876 0.25078 Eigenvalues --- 0.25132 0.25303 0.25534 0.25857 0.26457 Eigenvalues --- 0.27634 0.28477 0.32059 0.33446 0.34384 Eigenvalues --- 0.34449 0.34814 0.34983 0.35249 0.35328 Eigenvalues --- 0.35364 0.35390 0.35446 0.35536 0.35802 Eigenvalues --- 0.35868 0.35964 0.36451 0.37178 0.40167 Eigenvalues --- 0.40605 0.40820 0.41264 0.41884 0.42497 Eigenvalues --- 0.43166 0.44414 0.45417 0.45872 0.46167 Eigenvalues --- 0.46652 0.46791 0.46904 0.47439 0.48679 Eigenvalues --- 0.49300 0.50829 0.51665 0.52426 0.52505 Eigenvalues --- 0.53742 0.54441 0.54577 0.56162 0.57763 Eigenvalues --- 0.59891 0.66043 1.27100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.52441155D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.24243698D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 -0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11307 -0.00000 0.00000 -0.00000 -0.00000 2.11307 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95705 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 -0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 -0.00000 0.00000 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2.01302 -0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 -0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 -0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 -0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00000 0.00000 3.13751 D5 -2.86446 -0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 0.00000 0.00000 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D82 -3.08173 -0.00000 0.00000 -0.00003 -0.00003 -3.08176 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D87 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.899897D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200618 5.357295 7.722660 2 9 0 -0.349928 7.417937 1.469628 3 9 0 2.952300 10.149494 4.814113 4 8 0 2.729755 5.925646 5.047761 5 1 0 1.785146 5.732429 4.980049 6 7 0 5.158139 6.088290 1.631973 7 7 0 4.906010 8.150123 2.525581 8 7 0 4.745846 7.199228 3.471105 9 7 0 1.882682 7.727843 8.746254 10 7 0 -0.105244 9.146654 15.942541 11 6 0 5.151691 7.433672 1.444583 12 6 0 4.894498 5.980077 2.920971 13 6 0 4.414080 7.549007 4.828421 14 6 0 2.914227 7.317102 5.135082 15 6 0 2.014237 8.094526 4.123094 16 6 0 1.193723 7.391104 3.236061 17 6 0 0.433824 8.105571 2.322598 18 6 0 0.417217 9.501094 2.306418 19 6 0 1.256589 10.199055 3.160041 20 6 0 2.045117 9.486318 4.023923 21 6 0 2.562542 7.842267 6.470886 22 6 0 2.206063 7.121806 7.593366 23 6 0 1.769421 5.504772 9.340496 24 6 0 1.643086 6.851459 9.725531 25 6 0 1.270720 7.321067 11.068396 26 6 0 1.070068 6.427764 12.128677 27 6 0 0.716110 6.893109 13.384909 28 6 0 0.558531 8.268836 13.596114 29 6 0 0.758884 9.171488 12.542730 30 6 0 1.112090 8.695797 11.291392 31 6 0 0.192520 8.752927 14.890555 32 1 0 5.339618 7.900392 0.486920 33 1 0 4.803708 5.067500 3.491971 34 1 0 1.168352 6.308357 3.198605 35 1 0 -0.298597 9.996192 1.649622 36 1 0 2.576527 8.920319 6.595973 37 1 0 1.619109 4.621714 9.947164 38 1 0 1.191549 5.359515 11.987048 39 1 0 0.562491 6.197424 14.202319 40 1 0 0.636502 10.235976 12.710072 41 1 0 1.268459 9.385572 10.469760 42 1 0 4.668007 8.597192 4.970531 43 1 0 4.998715 6.932092 5.515099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060590 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799153 4.441006 4.571679 0.966543 0.000000 6 N 6.810121 5.668609 5.611161 4.194176 4.765851 7 N 6.490660 5.410732 3.612735 4.005718 4.648597 8 N 5.286456 5.479111 3.704666 2.858754 3.632376 9 N 2.601601 7.617734 4.740275 4.200511 4.263272 10 N 9.340380 14.577844 11.584307 11.709327 11.636440 11 C 7.241162 5.501699 4.854559 4.595956 5.169853 12 C 5.540853 5.628307 4.973948 3.035178 3.737539 13 C 4.252015 5.830475 2.983210 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525930 3.617724 2.362279 2.463943 2.523164 16 C 5.027900 2.346032 3.632018 2.790917 2.478402 17 C 6.311518 1.347095 4.089987 4.177307 3.810502 18 C 7.048919 2.372398 3.624307 5.064249 4.818958 19 C 6.719473 3.629464 2.369356 4.898543 4.852066 20 C 5.545599 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803027 2.867073 2.393048 2.697843 22 C 1.769250 6.642360 4.177082 2.860972 2.989476 23 C 1.680796 8.372718 6.592480 4.418931 4.366414 24 C 2.560247 8.511929 6.059134 4.890758 4.877705 25 C 3.989369 9.735103 7.067090 6.350120 6.313191 26 C 4.673012 10.798711 8.420030 7.290134 7.217874 27 C 6.051740 11.974381 9.437326 8.631268 8.551706 28 C 6.758032 12.190201 9.294652 9.125738 9.065016 29 C 6.313457 11.265788 8.093150 8.402046 8.371050 30 C 5.006630 10.011867 6.888741 7.019509 7.004828 31 C 8.181778 13.498063 10.540468 10.550434 10.482270 32 H 8.287134 5.793912 5.429765 5.613580 6.125565 33 H 4.975820 6.014515 5.567984 2.730967 3.430485 34 H 4.736788 2.554546 4.532844 2.450271 1.971210 35 H 8.040350 2.585040 4.539365 6.106359 5.797707 36 H 3.755778 6.091034 2.197066 3.374685 3.660619 37 H 2.414053 9.141366 7.660415 5.190175 5.092493 38 H 4.382149 10.827251 8.803132 7.130237 7.041978 39 H 6.736117 12.823556 10.462717 9.411526 9.314579 40 H 7.149984 11.630217 8.229007 9.037237 9.019676 41 H 4.964121 9.353776 5.950230 6.595797 6.614328 42 H 4.915196 6.231102 2.319000 3.301506 4.064215 43 H 3.896493 6.723828 3.876967 2.525770 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001859 6.929329 6.025308 0.000000 10 N 15.551500 14.356899 13.522657 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005458 15.516458 12 C 1.320126 2.205802 1.345761 6.786725 14.303353 13 C 3.592297 2.430310 1.440389 4.667908 12.103736 14 C 4.337844 3.386830 2.477406 3.778009 11.369505 15 C 4.484952 3.304163 2.947599 4.639544 12.053983 16 C 4.470684 3.855122 3.565058 5.563297 12.892785 17 C 5.183198 4.477013 4.553467 6.595849 13.670308 18 C 5.880344 4.692805 5.039059 6.838383 13.650730 19 C 5.869879 4.233077 4.612010 6.140412 12.897847 20 C 5.192198 3.495018 3.581944 5.041729 12.115812 21 C 5.764429 4.599136 3.765501 2.377520 9.926266 22 C 6.732097 5.833490 4.842472 1.342015 8.896677 23 C 8.440689 7.954819 6.795589 2.303909 7.769470 24 C 8.856845 8.010773 6.990415 1.335829 6.853889 25 C 10.279973 9.321071 8.355248 2.435633 5.383617 26 C 11.269799 10.483340 9.437163 3.713668 4.829004 27 C 12.590109 11.707278 10.705885 4.855388 3.506361 28 C 13.001994 11.894174 11.008791 5.056402 2.591694 29 C 12.161586 10.889679 10.103467 4.214293 3.507998 30 C 10.792312 9.567186 8.752188 2.829926 4.828909 31 C 14.406514 13.246620 12.391553 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955265 16.433987 33 H 2.151099 3.232173 2.132615 6.573987 13.991212 34 H 4.291989 4.220800 3.696805 5.770755 13.118151 35 H 6.711780 5.591352 6.048737 7.763090 14.319449 36 H 6.271076 4.752661 4.175272 2.554824 9.726328 37 H 9.155216 8.850609 7.639332 3.340613 7.706687 38 H 11.112719 10.540592 9.409508 4.073007 5.627612 39 H 13.384525 12.610528 11.561273 5.818396 3.488867 40 H 12.663837 11.238476 10.557796 4.853406 3.490798 41 H 10.203340 8.824290 8.115016 2.468969 5.647608 42 H 4.204853 2.496857 2.051497 4.771780 11.977931 43 H 3.976944 3.229459 2.076827 4.558864 11.818893 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317362 3.257513 1.548347 0.000000 15 C 4.177891 3.769867 2.560141 1.561567 0.000000 16 C 4.344734 3.973161 3.596003 2.563570 1.398167 17 C 4.845682 4.977287 4.736175 3.831991 2.395749 18 C 5.237579 5.728985 5.113321 4.359612 2.798073 19 C 5.075624 5.575958 4.447021 3.867067 2.435270 20 C 4.529586 4.650720 3.164234 2.587571 1.395662 21 C 5.668718 4.637636 2.492365 1.477787 2.424129 22 C 6.825066 5.510218 3.564093 2.565697 3.609123 23 C 8.803741 7.155580 5.615331 4.720236 5.829927 24 C 9.012402 7.591641 5.669803 4.785901 5.750676 25 C 10.377495 9.017236 6.990705 6.156732 7.027680 26 C 11.481348 9.980407 8.107610 7.287127 8.231580 27 C 12.749038 11.304271 9.344446 8.548165 9.429197 28 C 13.017463 11.747242 9.604991 8.834261 9.585801 29 C 12.061742 10.948363 8.689273 7.934576 8.580561 30 C 10.717788 9.578397 7.347671 6.561148 7.249821 31 C 14.391941 13.155540 10.978048 10.229298 10.940309 32 H 1.081787 3.132148 4.452946 5.275240 4.931289 33 H 3.148279 1.080315 2.845309 3.366105 4.164416 34 H 4.495544 3.750867 3.838002 2.795637 2.181880 35 H 6.026126 6.686834 6.188926 5.445016 3.883761 36 H 5.947975 5.246298 2.895054 2.195119 2.667064 37 H 9.627052 7.870241 6.525521 5.665560 6.792374 38 H 11.451132 9.812781 8.150124 7.331385 8.366533 39 H 13.614290 12.086453 10.224064 9.433935 10.358443 40 H 12.455965 11.492158 9.143868 8.431389 8.956570 41 H 10.017146 9.040451 6.715103 5.953647 6.519444 42 H 3.744334 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765265 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541371 4.670019 4.969600 4.268684 2.993036 22 C 4.481457 5.647090 6.067355 5.479538 4.284594 23 C 6.415123 7.602557 8.202274 7.778002 6.647907 24 C 6.527355 7.605166 7.972864 7.379800 6.293842 25 C 7.833027 8.820705 9.069357 8.415765 7.410304 26 C 8.945498 9.968904 10.312533 9.731077 8.717369 27 C 10.172277 11.132138 11.385248 10.759615 9.804033 28 C 10.416553 11.275389 11.357626 10.636008 9.763148 29 C 9.485406 10.280708 10.247314 9.451902 8.621113 30 C 8.160714 9.013750 9.047713 8.270401 7.369639 31 C 11.776425 12.586932 12.608360 11.867118 11.047790 32 H 5.000559 5.242006 5.486606 5.394493 5.087168 33 H 4.300770 5.449147 6.348511 6.247007 5.236292 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896541 2.686669 37 H 7.272508 8.466178 9.145156 8.792223 7.676629 38 H 8.983715 10.075544 10.557787 10.066848 9.009464 39 H 11.049079 12.032679 12.346975 11.765489 10.798831 40 H 9.907606 10.605627 10.431881 9.570212 8.831499 41 H 7.503991 8.289226 8.208417 7.354855 6.493240 42 H 4.066162 5.018122 5.097425 4.181102 2.926800 43 H 4.458998 5.692745 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019100 2.506587 1.400873 27 C 7.218997 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329536 5.216952 4.262233 2.791924 29 C 6.472040 5.549029 4.971951 3.755124 2.420680 30 C 5.105840 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597225 7.805572 9.842313 10.005826 11.351616 33 H 4.647160 5.271564 6.603284 7.213135 8.658106 34 H 3.873560 4.588297 6.223332 6.566666 7.935344 35 H 6.005839 7.061410 9.143254 8.881430 9.916267 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202557 4.841420 2.712798 2.746678 2.167458 39 H 8.153574 6.872704 5.057052 4.651567 3.403768 40 H 6.954632 6.192111 5.917925 4.623381 3.405000 41 H 4.477436 3.778541 4.072690 2.667574 2.149547 42 H 2.693317 3.888084 6.087812 5.899810 7.096056 43 H 2.770719 3.486272 5.205694 5.384653 6.699878 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487121 13.738616 13.958708 12.959219 11.629329 33 H 9.507002 10.858707 11.417697 10.729378 9.360746 34 H 8.931411 10.213092 10.598281 9.781506 8.437787 35 H 11.154260 12.180957 12.101120 10.975345 9.830809 36 H 6.252445 7.325325 7.314282 6.223410 4.923612 37 H 2.884834 4.218144 5.266988 5.308239 4.319974 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300038 9.451092 9.560141 8.541034 7.253107 43 H 7.708958 8.959695 9.316917 8.507565 7.182066 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836399 4.164470 0.000000 34 H 11.984568 5.223722 3.852480 0.000000 35 H 13.308238 6.126477 7.329378 4.260448 0.000000 36 H 8.632010 6.781994 5.425806 4.510810 5.821531 37 H 6.598424 10.681205 7.211790 6.970724 10.070343 38 H 4.576424 12.486612 9.235762 8.839546 11.427234 39 H 2.672291 14.623038 11.574810 11.020939 13.143147 40 H 2.674147 13.303371 11.360112 10.304225 11.102498 41 H 4.593617 10.882885 8.934947 7.896136 8.979051 42 H 10.883984 4.586868 3.829267 4.541593 6.136187 43 H 10.691779 5.131900 2.758220 4.519609 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607661 2.210947 0.000000 39 H 8.326284 4.658933 2.450558 0.000000 40 H 6.548042 6.333965 4.960918 4.306063 0.000000 41 H 4.115061 4.805248 4.303163 4.959302 2.478216 42 H 2.668475 7.061662 8.473477 10.384607 8.879140 43 H 3.314865 6.033472 7.671613 9.782005 9.039479 41 42 43 41 H 0.000000 42 H 6.513062 0.000000 43 H 6.669560 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167519 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475658360 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000035 -0.000020 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2843 1374. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 2835 2589. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000165 0.000000063 0.000000170 2 9 -0.000001519 -0.000000393 0.000000714 3 9 -0.000000519 -0.000000209 -0.000000454 4 8 -0.000000526 -0.000000214 -0.000000044 5 1 -0.000000616 -0.000000146 0.000000281 6 7 -0.000001501 -0.000000546 -0.000000724 7 7 -0.000001224 -0.000000428 -0.000000812 8 7 -0.000000943 -0.000000398 -0.000000727 9 7 0.000000524 0.000000152 0.000000046 10 7 0.000002580 0.000000827 0.000000490 11 6 -0.000001539 -0.000000530 -0.000000795 12 6 -0.000001195 -0.000000401 -0.000000609 13 6 -0.000000619 -0.000000246 -0.000000582 14 6 -0.000000489 -0.000000113 -0.000000218 15 6 -0.000000720 -0.000000305 0.000000076 16 6 -0.000001056 -0.000000275 0.000000261 17 6 -0.000001278 -0.000000339 0.000000453 18 6 -0.000001236 -0.000000404 0.000000303 19 6 -0.000000987 -0.000000258 0.000000044 20 6 -0.000000772 -0.000000215 -0.000000137 21 6 -0.000000140 -0.000000056 -0.000000140 22 6 0.000000194 0.000000103 0.000000054 23 6 0.000000621 0.000000212 0.000000290 24 6 0.000000748 0.000000259 0.000000238 25 6 0.000001175 0.000000383 0.000000257 26 6 0.000001438 0.000000482 0.000000405 27 6 0.000001809 0.000000622 0.000000455 28 6 0.000001900 0.000000609 0.000000366 29 6 0.000001607 0.000000500 0.000000280 30 6 0.000001254 0.000000392 0.000000198 31 6 0.000002257 0.000000746 0.000000473 32 1 -0.000001789 -0.000000635 -0.000000927 33 1 -0.000001027 -0.000000363 -0.000000527 34 1 -0.000001077 -0.000000301 0.000000388 35 1 -0.000001429 -0.000000380 0.000000484 36 1 -0.000000061 -0.000000043 -0.000000222 37 1 0.000000779 0.000000278 0.000000421 38 1 0.000001383 0.000000447 0.000000448 39 1 0.000002013 0.000000662 0.000000575 40 1 0.000001688 0.000000536 0.000000202 41 1 0.000001041 0.000000332 0.000000089 42 1 -0.000000520 -0.000000220 -0.000000799 43 1 -0.000000395 -0.000000187 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002580 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000015 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 DE= -7.28D-12 DEPred=-1.90D-12 R= 3.83D+00 Trust test= 3.83D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00064 0.00270 0.00478 0.00511 0.00677 Eigenvalues --- 0.01164 0.01503 0.01561 0.01703 0.01797 Eigenvalues --- 0.01828 0.01900 0.01947 0.02054 0.02075 Eigenvalues --- 0.02079 0.02122 0.02138 0.02143 0.02179 Eigenvalues --- 0.02183 0.02194 0.02210 0.02216 0.02274 Eigenvalues --- 0.02334 0.02387 0.02410 0.02462 0.02506 Eigenvalues --- 0.02538 0.03769 0.04716 0.04927 0.05446 Eigenvalues --- 0.05558 0.06239 0.06660 0.07159 0.07372 Eigenvalues --- 0.07598 0.08495 0.09371 0.11407 0.12714 Eigenvalues --- 0.14807 0.15574 0.15836 0.15926 0.15986 Eigenvalues --- 0.16000 0.16008 0.16024 0.16033 0.16098 Eigenvalues --- 0.16153 0.16414 0.18915 0.21455 0.22053 Eigenvalues --- 0.22614 0.23025 0.23215 0.23744 0.23807 Eigenvalues --- 0.23828 0.23925 0.24194 0.24878 0.25074 Eigenvalues --- 0.25132 0.25321 0.25541 0.25856 0.26465 Eigenvalues --- 0.27621 0.28505 0.32064 0.33398 0.34380 Eigenvalues --- 0.34459 0.34822 0.34982 0.35251 0.35329 Eigenvalues --- 0.35365 0.35391 0.35446 0.35535 0.35803 Eigenvalues --- 0.35869 0.35953 0.36444 0.37214 0.40177 Eigenvalues --- 0.40645 0.40775 0.41265 0.41888 0.42498 Eigenvalues --- 0.43178 0.44394 0.45395 0.45886 0.46146 Eigenvalues --- 0.46653 0.46733 0.46912 0.47446 0.48665 Eigenvalues --- 0.49319 0.50783 0.51669 0.52398 0.52513 Eigenvalues --- 0.53767 0.54430 0.54550 0.56187 0.57747 Eigenvalues --- 0.59895 0.65999 1.27094 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.81517844D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.37669625D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 -0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 -0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11307 -0.00000 0.00000 -0.00000 -0.00000 2.11307 A7 2.25318 -0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 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A45 2.01302 -0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 -0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 -0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 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0.00912 D27 -3.08017 0.00000 0.00000 0.00001 0.00001 -3.08016 D28 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00794 D29 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D30 1.14861 -0.00000 0.00000 -0.00000 -0.00000 1.14861 D31 -0.97064 -0.00000 0.00000 -0.00000 -0.00000 -0.97064 D32 -3.01505 -0.00000 0.00000 -0.00000 -0.00000 -3.01505 D33 -3.04476 -0.00000 0.00000 -0.00000 -0.00000 -3.04476 D34 1.11917 -0.00000 0.00000 -0.00000 -0.00000 1.11917 D35 -0.92523 -0.00000 0.00000 -0.00000 -0.00000 -0.92524 D36 -0.95396 0.00000 0.00000 -0.00000 -0.00000 -0.95396 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16557 0.00000 0.00000 -0.00000 -0.00000 1.16557 D39 -0.04179 0.00000 0.00000 -0.00000 -0.00000 -0.04179 D40 -3.12766 0.00000 0.00000 -0.00000 -0.00000 -3.12766 D41 2.00511 -0.00000 0.00000 -0.00001 -0.00001 2.00510 D42 -1.08076 -0.00000 0.00000 -0.00000 -0.00000 -1.08077 D43 -2.17969 -0.00000 0.00000 -0.00001 -0.00001 -2.17969 D44 1.01763 0.00000 0.00000 -0.00000 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-3.10807 0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08496 0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 0.00000 0.00000 -0.00000 -0.00000 0.08437 D66 -3.00578 0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 -0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00001 -0.00001 0.08269 D72 -3.11815 -0.00000 0.00000 -0.00001 -0.00001 -3.11816 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 0.00000 0.00000 0.00000 0.00000 3.13500 D77 -3.13213 -0.00000 0.00000 0.00001 0.00001 -3.13212 D78 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D79 -3.09285 0.00000 0.00000 0.00006 0.00006 -3.09279 D80 0.04956 0.00000 0.00000 0.00006 0.00006 0.04962 D81 0.05902 0.00000 0.00000 0.00006 0.00006 0.05908 D82 -3.08176 0.00000 0.00000 0.00006 0.00006 -3.08170 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-5.800141D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200588 5.357298 7.722654 2 9 0 -0.349901 7.417966 1.469585 3 9 0 2.952300 10.149498 4.814118 4 8 0 2.729723 5.925651 5.047757 5 1 0 1.785112 5.732442 4.980042 6 7 0 5.158142 6.088269 1.631994 7 7 0 4.906022 8.150105 2.525596 8 7 0 4.745840 7.199213 3.471120 9 7 0 1.882665 7.727846 8.746253 10 7 0 -0.105211 9.146640 15.942558 11 6 0 5.151707 7.433651 1.444602 12 6 0 4.894486 5.980060 2.920990 13 6 0 4.414064 7.548997 4.828432 14 6 0 2.914206 7.317105 5.135080 15 6 0 2.014233 8.094537 4.123083 16 6 0 1.193727 7.391121 3.236038 17 6 0 0.433844 8.105594 2.322565 18 6 0 0.417247 9.501117 2.306387 19 6 0 1.256611 10.199071 3.160022 20 6 0 2.045124 9.486328 4.023914 21 6 0 2.562518 7.842271 6.470883 22 6 0 2.206038 7.121810 7.593363 23 6 0 1.769402 5.504775 9.340493 24 6 0 1.643075 6.851462 9.725531 25 6 0 1.270719 7.321067 11.068399 26 6 0 1.070144 6.427767 12.128697 27 6 0 0.716196 6.893107 13.384932 28 6 0 0.558547 8.268829 13.596125 29 6 0 0.758823 9.171479 12.542724 30 6 0 1.112022 8.695792 11.291383 31 6 0 0.192545 8.752916 14.890569 32 1 0 5.339647 7.900368 0.486940 33 1 0 4.803683 5.067484 3.491990 34 1 0 1.168351 6.308374 3.198580 35 1 0 -0.298555 9.996221 1.649581 36 1 0 2.576505 8.920322 6.595970 37 1 0 1.619087 4.621717 9.947161 38 1 0 1.191685 5.359523 11.987078 39 1 0 0.562637 6.197425 14.202356 40 1 0 0.636388 10.235962 12.710056 41 1 0 1.268332 9.385564 10.469737 42 1 0 4.667998 8.597180 4.970543 43 1 0 4.998688 6.932079 5.515116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060611 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785333 4.951203 4.236155 0.000000 5 H 2.799156 4.441011 4.571678 0.966543 0.000000 6 N 6.810109 5.668598 5.611170 4.194175 4.765855 7 N 6.490651 5.410722 3.612746 4.005717 4.648600 8 N 5.286444 5.479103 3.704674 2.858753 3.632378 9 N 2.601601 7.617761 4.740274 4.200510 4.263273 10 N 9.340378 14.577900 11.584312 11.709326 11.636444 11 C 7.241152 5.501688 4.854571 4.595955 5.169856 12 C 5.540839 5.628299 4.973956 3.035177 3.737542 13 C 4.252003 5.830471 2.983214 2.349544 3.199101 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525938 3.617725 2.362279 2.463943 2.523166 16 C 5.027915 2.346032 3.632018 2.790916 2.478407 17 C 6.311535 1.347095 4.089987 4.177306 3.810506 18 C 7.048935 2.372398 3.624307 5.064249 4.818962 19 C 6.719484 3.629464 2.369356 4.898543 4.852068 20 C 5.545605 4.066800 1.373748 3.767672 3.882454 21 C 2.805888 5.803034 2.867071 2.393048 2.697841 22 C 1.769251 6.642379 4.177080 2.860971 2.989477 23 C 1.680796 8.372750 6.592478 4.418929 4.366419 24 C 2.560246 8.511964 6.059133 4.890756 4.877709 25 C 3.989368 9.735145 7.067091 6.350119 6.313195 26 C 4.673010 10.798782 8.420027 7.290132 7.217889 27 C 6.051738 11.974454 9.437325 8.631266 8.551720 28 C 6.758030 12.190251 9.294655 9.125737 9.065021 29 C 6.313456 11.265810 8.093158 8.402045 8.371045 30 C 5.006630 10.011882 6.888748 7.019508 7.004821 31 C 8.181776 13.498117 10.540472 10.550433 10.482275 32 H 8.287126 5.793899 5.429778 5.613579 6.125569 33 H 4.975803 6.014509 5.567989 2.730965 3.430487 34 H 4.736803 2.554547 4.532843 2.450269 1.971217 35 H 8.040369 2.585040 4.539366 6.106358 5.797710 36 H 3.755778 6.091038 2.197064 3.374685 3.660616 37 H 2.414053 9.141401 7.660414 5.190174 5.092498 38 H 4.382146 10.827342 8.803124 7.130234 7.042001 39 H 6.736114 12.823647 10.462714 9.411525 9.314598 40 H 7.149983 11.630222 8.229019 9.037237 9.019666 41 H 4.964121 9.353762 5.950241 6.595797 6.614312 42 H 4.915186 6.231096 2.319004 3.301506 4.064215 43 H 3.896475 6.723824 3.876969 2.525772 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001853 6.929326 6.025301 0.000000 10 N 15.551488 14.356894 13.522645 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005454 15.516452 12 C 1.320126 2.205802 1.345761 6.786716 14.303337 13 C 3.592297 2.430310 1.440389 4.667899 12.103723 14 C 4.337845 3.386831 2.477406 3.778009 11.369506 15 C 4.484952 3.304163 2.947598 4.639556 12.054002 16 C 4.470678 3.855115 3.565052 5.563316 12.892818 17 C 5.183192 4.477006 4.553462 6.595873 13.670354 18 C 5.880342 4.692802 5.039056 6.838407 13.650779 19 C 5.869881 4.233079 4.612011 6.140429 12.897883 20 C 5.192203 3.495023 3.581947 5.041740 12.115833 21 C 5.764429 4.599137 3.765501 2.377520 9.926268 22 C 6.732091 5.833486 4.842465 1.342015 8.896678 23 C 8.440674 7.954808 6.795575 2.303909 7.769468 24 C 8.856834 8.010765 6.990403 1.335829 6.853888 25 C 10.279961 9.321063 8.355236 2.435634 5.383616 26 C 11.269772 10.483317 9.437134 3.713667 4.829004 27 C 12.590084 11.707257 10.705858 4.855387 3.506361 28 C 13.001982 11.894168 11.008779 5.056403 2.591694 29 C 12.161588 10.889688 10.103471 4.214295 3.507998 30 C 10.792315 9.567195 8.752193 2.829928 4.828908 31 C 14.406502 13.246614 12.391541 6.454448 1.162050 32 H 2.151231 2.099171 3.122429 8.955264 16.433984 33 H 2.151099 3.232173 2.132615 6.573975 13.991191 34 H 4.291977 4.220789 3.696795 5.770773 13.118182 35 H 6.711776 5.591347 6.048733 7.763118 14.319510 36 H 6.271079 4.752665 4.175275 2.554825 9.726332 37 H 9.155200 8.850598 7.639317 3.340612 7.706681 38 H 11.112678 10.540554 9.409464 4.073004 5.627613 39 H 13.384490 12.610498 11.561236 5.818395 3.488867 40 H 12.663849 11.238496 10.557811 4.853409 3.490797 41 H 10.203357 8.824314 8.115038 2.468974 5.647608 42 H 4.204853 2.496857 2.051497 4.771772 11.977920 43 H 3.976944 3.229459 2.076827 4.558847 11.818867 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257514 1.548347 0.000000 15 C 4.177891 3.769867 2.560140 1.561567 0.000000 16 C 4.344727 3.973156 3.595999 2.563569 1.398167 17 C 4.845675 4.977282 4.736171 3.831991 2.395749 18 C 5.237577 5.728983 5.113319 4.359612 2.798073 19 C 5.075627 5.575960 4.447021 3.867066 2.435270 20 C 4.529591 4.650723 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424133 22 C 6.825062 5.510211 3.564086 2.565696 3.609132 23 C 8.803729 7.155562 5.615316 4.720235 5.829938 24 C 9.012393 7.591627 5.669789 4.785900 5.750689 25 C 10.377486 9.017221 6.990691 6.156732 7.027695 26 C 11.481326 9.980376 8.107577 7.287123 8.231603 27 C 12.749017 11.304241 9.344416 8.548163 9.429220 28 C 13.017455 11.747227 9.604978 8.834262 9.585819 29 C 12.061749 10.948362 8.689276 7.934580 8.580572 30 C 10.717796 9.578399 7.347676 6.561152 7.249829 31 C 14.391935 13.155524 10.978034 10.229299 10.940328 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845309 3.366105 4.164415 34 H 4.495533 3.750857 3.837996 2.795636 2.181880 35 H 6.026121 6.686830 6.188923 5.445016 3.883761 36 H 5.947979 5.246300 2.895056 2.195119 2.667066 37 H 9.627039 7.870223 6.525507 5.665560 6.792385 38 H 11.451096 9.812735 8.150076 7.331377 8.366559 39 H 13.614261 12.086413 10.224024 9.433931 10.358471 40 H 12.455983 11.492168 9.143883 8.431396 8.956577 41 H 10.017167 9.040467 6.715127 5.953654 6.519444 42 H 3.744334 3.331859 1.087827 2.177487 2.830778 43 H 4.104154 2.765265 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541377 4.670025 4.969606 4.268688 2.993039 22 C 4.481471 5.647107 6.067371 5.479549 4.284601 23 C 6.415144 7.602584 8.202299 7.778020 6.647917 24 C 6.527378 7.605195 7.972893 7.379820 6.293854 25 C 7.833053 8.820740 9.069393 8.415791 7.410320 26 C 8.945541 9.968962 10.312590 9.731116 8.717390 27 C 10.172321 11.132197 11.385308 10.759657 9.804056 28 C 10.416584 11.275431 11.357670 10.636041 9.763167 29 C 9.485421 10.280727 10.247337 9.451921 8.621126 30 C 8.160724 9.013764 9.047729 8.270415 7.369649 31 C 11.776457 12.586976 12.608407 11.867153 11.047811 32 H 5.000552 5.241998 5.486603 5.394497 5.087174 33 H 4.300765 5.449143 6.348510 6.247008 5.236294 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395629 2.136301 1.090364 2.177412 3.374948 36 H 3.942039 4.849409 4.837379 3.896543 2.686671 37 H 7.272530 8.466206 9.145183 8.792241 7.676640 38 H 8.983769 10.075616 10.557856 10.066894 9.009488 39 H 11.049132 12.032752 12.347048 11.765538 10.798858 40 H 9.907611 10.605633 10.431890 9.570223 8.831509 41 H 7.503984 8.289216 8.208409 7.354853 6.493242 42 H 4.066158 5.018117 5.097422 4.181100 2.926800 43 H 4.458995 5.692743 6.155120 5.497530 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380616 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019871 4.726648 3.019098 2.506586 1.400873 27 C 7.218995 5.984497 4.403885 3.775190 2.420118 28 C 7.413968 6.329536 5.216950 4.262233 2.791923 29 C 6.472044 5.549031 4.971948 3.755124 2.420680 30 C 5.105845 4.165290 3.797461 2.476987 1.401704 31 C 8.794155 7.743634 6.621196 5.691852 4.221567 32 H 6.597227 7.805569 9.842303 10.005819 11.351611 33 H 4.647157 5.271554 6.603263 7.213117 8.658086 34 H 3.873565 4.588310 6.223353 6.566688 7.935369 35 H 6.005846 7.061428 9.143285 8.881464 9.916310 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202550 4.841415 2.712797 2.746676 2.167458 39 H 8.153570 6.872703 5.057050 4.651567 3.403768 40 H 6.954639 6.192115 5.917922 4.623381 3.405000 41 H 4.477444 3.778545 4.072688 2.667574 2.149546 42 H 2.693317 3.888078 6.087799 5.899797 7.096043 43 H 2.770715 3.486259 5.205669 5.384629 6.699852 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487102 13.738599 13.958704 12.959229 11.629338 33 H 9.506965 10.858672 11.417676 10.729373 9.360743 34 H 8.931455 10.213135 10.598310 9.781518 8.437795 35 H 11.154329 12.181030 12.101174 10.975372 9.830828 36 H 6.252441 7.325323 7.314285 6.223418 4.923619 37 H 2.884831 4.218139 5.266982 5.308232 4.319969 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145392 1.084122 42 H 8.300004 9.451061 9.560129 8.541042 7.253117 43 H 7.708906 8.959646 9.316890 8.507563 7.182069 31 32 33 34 35 31 C 0.000000 32 H 15.319401 0.000000 33 H 12.836378 4.164470 0.000000 34 H 11.984598 5.223710 3.852471 0.000000 35 H 13.308296 6.126472 7.329375 4.260449 0.000000 36 H 8.632014 6.781999 5.425807 4.510812 5.821536 37 H 6.598417 10.681194 7.211768 6.970747 10.070375 38 H 4.576424 12.486580 9.235710 8.839602 11.427319 39 H 2.672291 14.623012 11.574765 11.020993 13.143236 40 H 2.674147 13.303391 11.360117 10.304227 11.102508 41 H 4.593617 10.882907 8.934958 7.896127 8.979042 42 H 10.883972 4.586868 3.829267 4.541587 6.136183 43 H 10.691752 5.131900 2.758221 4.519604 7.238239 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607652 2.210948 0.000000 39 H 8.326280 4.658930 2.450559 0.000000 40 H 6.548053 6.333958 4.960919 4.306063 0.000000 41 H 4.115075 4.805242 4.303163 4.959302 2.478216 42 H 2.668479 7.061649 8.473426 10.384565 8.879163 43 H 3.314865 6.033448 7.671538 9.781942 9.039494 41 42 43 41 H 0.000000 42 H 6.513096 0.000000 43 H 6.669589 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167526 0.0585081 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6471931016 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000062 0.000035 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1697 178. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 801. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2148 393. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 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 0.000000193 0.000000084 0.000000155 2 9 -0.000001534 -0.000000400 0.000000709 3 9 -0.000000540 -0.000000235 -0.000000475 4 8 -0.000000521 -0.000000153 -0.000000037 5 1 -0.000000646 -0.000000168 0.000000273 6 7 -0.000001482 -0.000000488 -0.000000750 7 7 -0.000001204 -0.000000431 -0.000000808 8 7 -0.000000962 -0.000000368 -0.000000725 9 7 0.000000537 0.000000193 0.000000042 10 7 0.000002579 0.000000823 0.000000473 11 6 -0.000001566 -0.000000593 -0.000000816 12 6 -0.000001197 -0.000000396 -0.000000598 13 6 -0.000000621 -0.000000243 -0.000000582 14 6 -0.000000465 -0.000000194 -0.000000240 15 6 -0.000000735 -0.000000264 0.000000081 16 6 -0.000001036 -0.000000316 0.000000278 17 6 -0.000001249 -0.000000303 0.000000460 18 6 -0.000001208 -0.000000339 0.000000347 19 6 -0.000001021 -0.000000367 -0.000000005 20 6 -0.000000757 -0.000000163 -0.000000108 21 6 -0.000000110 0.000000018 -0.000000215 22 6 0.000000139 -0.000000001 0.000000092 23 6 0.000000664 0.000000179 0.000000257 24 6 0.000000784 0.000000260 0.000000275 25 6 0.000001146 0.000000415 0.000000234 26 6 0.000001415 0.000000480 0.000000448 27 6 0.000001781 0.000000611 0.000000451 28 6 0.000001900 0.000000599 0.000000383 29 6 0.000001637 0.000000491 0.000000281 30 6 0.000001258 0.000000402 0.000000195 31 6 0.000002260 0.000000747 0.000000484 32 1 -0.000001794 -0.000000636 -0.000000917 33 1 -0.000001027 -0.000000374 -0.000000529 34 1 -0.000001087 -0.000000299 0.000000369 35 1 -0.000001424 -0.000000382 0.000000499 36 1 -0.000000057 -0.000000026 -0.000000210 37 1 0.000000755 0.000000257 0.000000402 38 1 0.000001343 0.000000459 0.000000479 39 1 0.000002004 0.000000661 0.000000568 40 1 0.000001701 0.000000544 0.000000202 41 1 0.000001054 0.000000333 0.000000102 42 1 -0.000000524 -0.000000219 -0.000000792 43 1 -0.000000384 -0.000000198 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002579 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 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 25 36 DE= 2.27D-11 DEPred=-5.80D-12 R=-3.92D+00 Trust test=-3.92D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00064 0.00276 0.00470 0.00513 0.00678 Eigenvalues --- 0.01163 0.01506 0.01564 0.01705 0.01797 Eigenvalues --- 0.01826 0.01899 0.01929 0.02057 0.02075 Eigenvalues --- 0.02080 0.02122 0.02138 0.02143 0.02179 Eigenvalues --- 0.02184 0.02195 0.02210 0.02216 0.02280 Eigenvalues --- 0.02335 0.02390 0.02421 0.02460 0.02506 Eigenvalues --- 0.02538 0.03780 0.04708 0.04925 0.05448 Eigenvalues --- 0.05560 0.06250 0.06661 0.07172 0.07356 Eigenvalues --- 0.07601 0.08495 0.09363 0.11412 0.12717 Eigenvalues --- 0.14850 0.15564 0.15833 0.15924 0.15986 Eigenvalues --- 0.16001 0.16008 0.16025 0.16035 0.16101 Eigenvalues --- 0.16153 0.16374 0.18905 0.21405 0.22054 Eigenvalues --- 0.22622 0.23023 0.23232 0.23753 0.23793 Eigenvalues --- 0.23833 0.23918 0.24196 0.24883 0.25057 Eigenvalues --- 0.25127 0.25333 0.25575 0.25859 0.26492 Eigenvalues --- 0.27618 0.28540 0.32078 0.33486 0.34376 Eigenvalues --- 0.34449 0.34819 0.34982 0.35252 0.35330 Eigenvalues --- 0.35365 0.35391 0.35446 0.35537 0.35804 Eigenvalues --- 0.35868 0.35966 0.36421 0.37156 0.40194 Eigenvalues --- 0.40633 0.40785 0.41252 0.41898 0.42500 Eigenvalues --- 0.43179 0.44409 0.45410 0.45885 0.46158 Eigenvalues --- 0.46656 0.46709 0.46900 0.47462 0.48678 Eigenvalues --- 0.49338 0.50852 0.51661 0.52425 0.52531 Eigenvalues --- 0.53780 0.54419 0.54506 0.56201 0.57727 Eigenvalues --- 0.59899 0.66094 1.27088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.15344906D-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: 0.37405 0.62595 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 -0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 -0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.65761 -0.00000 -0.00000 0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 0.00000 0.00000 -0.00000 0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 -0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 -0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 -0.00000 0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 0.00000 2.95093 R22 2.79261 0.00000 -0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 0.00000 -0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 0.00000 2.58835 R31 2.60899 0.00000 0.00000 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D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-9.903656D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200608 5.357296 7.722658 2 9 0 -0.349919 7.417948 1.469613 3 9 0 2.952301 10.149495 4.814115 4 8 0 2.729744 5.925648 5.047760 5 1 0 1.785134 5.732434 4.980047 6 7 0 5.158140 6.088282 1.631980 7 7 0 4.906015 8.150116 2.525587 8 7 0 4.745844 7.199222 3.471110 9 7 0 1.882677 7.727844 8.746253 10 7 0 -0.105233 9.146649 15.942547 11 6 0 5.151697 7.433665 1.444590 12 6 0 4.894493 5.980070 2.920977 13 6 0 4.414074 7.549002 4.828425 14 6 0 2.914220 7.317102 5.135081 15 6 0 2.014236 8.094530 4.123090 16 6 0 1.193725 7.391111 3.236053 17 6 0 0.433831 8.105580 2.322587 18 6 0 0.417227 9.501102 2.306408 19 6 0 1.256597 10.199061 3.160035 20 6 0 2.045120 9.486321 4.023920 21 6 0 2.562534 7.842268 6.470885 22 6 0 2.206054 7.121808 7.593365 23 6 0 1.769414 5.504773 9.340495 24 6 0 1.643083 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070097 6.427765 12.128684 27 6 0 0.716142 6.893108 13.384917 28 6 0 0.558536 8.268833 13.596118 29 6 0 0.758860 9.171485 12.542727 30 6 0 1.112064 8.695795 11.291388 31 6 0 0.192528 8.752923 14.890559 32 1 0 5.339629 7.900384 0.486927 33 1 0 4.803698 5.067494 3.491977 34 1 0 1.168352 6.308363 3.198596 35 1 0 -0.298583 9.996203 1.649609 36 1 0 2.576519 8.920320 6.595972 37 1 0 1.619101 4.621715 9.947163 38 1 0 1.191600 5.359518 11.987059 39 1 0 0.562545 6.197425 14.202333 40 1 0 0.636458 10.235971 12.710065 41 1 0 1.268412 9.385569 10.469751 42 1 0 4.668004 8.597187 4.970535 43 1 0 4.998706 6.932087 5.515105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060598 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799154 4.441008 4.571678 0.966543 0.000000 6 N 6.810117 5.668605 5.611164 4.194175 4.765853 7 N 6.490657 5.410730 3.612739 4.005718 4.648598 8 N 5.286452 5.479109 3.704669 2.858754 3.632377 9 N 2.601601 7.617743 4.740275 4.200511 4.263272 10 N 9.340379 14.577863 11.584309 11.709327 11.636441 11 C 7.241158 5.501696 4.854563 4.595956 5.169855 12 C 5.540848 5.628304 4.973950 3.035178 3.737540 13 C 4.252011 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617725 2.362279 2.463943 2.523165 16 C 5.027906 2.346032 3.632018 2.790917 2.478404 17 C 6.311524 1.347095 4.089987 4.177307 3.810503 18 C 7.048924 2.372398 3.624307 5.064249 4.818960 19 C 6.719476 3.629464 2.369356 4.898543 4.852066 20 C 5.545601 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803029 2.867072 2.393048 2.697842 22 C 1.769251 6.642367 4.177081 2.860971 2.989476 23 C 1.680796 8.372729 6.592479 4.418930 4.366416 24 C 2.560246 8.511941 6.059133 4.890757 4.877706 25 C 3.989369 9.735117 7.067090 6.350120 6.313192 26 C 4.673011 10.798736 8.420029 7.290133 7.217879 27 C 6.051739 11.974407 9.437326 8.631267 8.551711 28 C 6.758031 12.190218 9.294653 9.125738 9.065017 29 C 6.313457 11.265794 8.093153 8.402046 8.371048 30 C 5.006630 10.011871 6.888743 7.019509 7.004824 31 C 8.181778 13.498081 10.540469 10.550434 10.482271 32 H 8.287132 5.793908 5.429770 5.613580 6.125567 33 H 4.975814 6.014512 5.567985 2.730966 3.430485 34 H 4.736794 2.554546 4.532843 2.450270 1.971213 35 H 8.040356 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091035 2.197065 3.374685 3.660618 37 H 2.414053 9.141378 7.660415 5.190175 5.092495 38 H 4.382148 10.827284 8.803129 7.130236 7.041986 39 H 6.736116 12.823588 10.462716 9.411526 9.314585 40 H 7.149983 11.630217 8.229011 9.037237 9.019672 41 H 4.964121 9.353769 5.950234 6.595797 6.614321 42 H 4.915193 6.231100 2.319001 3.301506 4.064215 43 H 3.896487 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929328 6.025305 0.000000 10 N 15.551496 14.356898 13.522653 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516456 12 C 1.320126 2.205802 1.345761 6.786722 14.303348 13 C 3.592297 2.430310 1.440389 4.667905 12.103732 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484952 3.304163 2.947598 4.639548 12.053989 16 C 4.470682 3.855120 3.565056 5.563304 12.892796 17 C 5.183196 4.477011 4.553466 6.595857 13.670323 18 C 5.880344 4.692805 5.039058 6.838391 13.650746 19 C 5.869880 4.233079 4.612011 6.140417 12.897858 20 C 5.192200 3.495021 3.581945 5.041732 12.115819 21 C 5.764429 4.599136 3.765501 2.377520 9.926266 22 C 6.732095 5.833489 4.842469 1.342015 8.896677 23 C 8.440684 7.954815 6.795584 2.303909 7.769469 24 C 8.856841 8.010770 6.990411 1.335829 6.853888 25 C 10.279969 9.321068 8.355244 2.435634 5.383617 26 C 11.269789 10.483332 9.437153 3.713668 4.829004 27 C 12.590101 11.707270 10.705876 4.855388 3.506361 28 C 13.001990 11.894172 11.008787 5.056402 2.591694 29 C 12.161587 10.889683 10.103469 4.214294 3.507998 30 C 10.792313 9.567189 8.752190 2.829927 4.828908 31 C 14.406510 13.246618 12.391549 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573983 13.991205 34 H 4.291984 4.220797 3.696802 5.770761 13.118162 35 H 6.711779 5.591352 6.048736 7.763099 14.319469 36 H 6.271077 4.752662 4.175273 2.554825 9.726330 37 H 9.155210 8.850605 7.639327 3.340612 7.706685 38 H 11.112705 10.540578 9.409492 4.073006 5.627612 39 H 13.384513 12.610517 11.561259 5.818396 3.488867 40 H 12.663842 11.238483 10.557802 4.853407 3.490798 41 H 10.203347 8.824299 8.115024 2.468971 5.647608 42 H 4.204853 2.496857 2.051497 4.771777 11.977927 43 H 3.976944 3.229459 2.076827 4.558858 11.818884 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317362 3.257513 1.548347 0.000000 15 C 4.177891 3.769867 2.560141 1.561567 0.000000 16 C 4.344732 3.973159 3.596002 2.563570 1.398167 17 C 4.845680 4.977285 4.736174 3.831991 2.395749 18 C 5.237579 5.728985 5.113321 4.359612 2.798073 19 C 5.075626 5.575959 4.447021 3.867067 2.435270 20 C 4.529588 4.650721 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510216 3.564091 2.565697 3.609126 23 C 8.803737 7.155574 5.615325 4.720236 5.829931 24 C 9.012399 7.591636 5.669798 4.785901 5.750680 25 C 10.377492 9.017231 6.990700 6.156732 7.027685 26 C 11.481340 9.980396 8.107598 7.287125 8.231588 27 C 12.749031 11.304260 9.344435 8.548164 9.429205 28 C 13.017460 11.747237 9.604987 8.834262 9.585807 29 C 12.061745 10.948363 8.689275 7.934578 8.580564 30 C 10.717791 9.578398 7.347673 6.561149 7.249823 31 C 14.391939 13.155534 10.978043 10.229298 10.940315 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845309 3.366104 4.164415 34 H 4.495540 3.750863 3.838000 2.795637 2.181880 35 H 6.026126 6.686833 6.188925 5.445016 3.883761 36 H 5.947976 5.246299 2.895054 2.195119 2.667065 37 H 9.627047 7.870235 6.525516 5.665560 6.792378 38 H 11.451119 9.812765 8.150106 7.331382 8.366542 39 H 13.614280 12.086439 10.224049 9.433934 10.358453 40 H 12.455972 11.492162 9.143874 8.431392 8.956571 41 H 10.017154 9.040457 6.715112 5.953649 6.519443 42 H 3.744334 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765265 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670021 4.969602 4.268685 2.993037 22 C 4.481462 5.647096 6.067360 5.479541 4.284596 23 C 6.415131 7.602567 8.202282 7.778008 6.647911 24 C 6.527363 7.605175 7.972873 7.379806 6.293846 25 C 7.833036 8.820717 9.069369 8.415773 7.410309 26 C 8.945513 9.968924 10.312553 9.731090 8.717376 27 C 10.172293 11.132158 11.385269 10.759629 9.804040 28 C 10.416564 11.275403 11.357640 10.636018 9.763154 29 C 9.485411 10.280713 10.247320 9.451907 8.621117 30 C 8.160717 9.013754 9.047717 8.270405 7.369642 31 C 11.776436 12.586946 12.608375 11.867129 11.047797 32 H 5.000558 5.242004 5.486607 5.394495 5.087171 33 H 4.300767 5.449145 6.348510 6.247007 5.236292 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686669 37 H 7.272516 8.466188 9.145165 8.792229 7.676633 38 H 8.983734 10.075569 10.557811 10.066864 9.009472 39 H 11.049098 12.032705 12.347000 11.765506 10.798840 40 H 9.907607 10.605627 10.431882 9.570214 8.831501 41 H 7.503987 8.289221 8.208412 7.354852 6.493240 42 H 4.066161 5.018120 5.097425 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794153 7.743634 6.621198 5.691853 4.221567 32 H 6.597226 7.805571 9.842310 10.005824 11.351614 33 H 4.647158 5.271560 6.603276 7.213129 8.658099 34 H 3.873562 4.588302 6.223340 6.566674 7.935353 35 H 6.005841 7.061416 9.143264 8.881441 9.916281 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202555 4.841418 2.712798 2.746677 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477439 3.778543 4.072690 2.667574 2.149547 42 H 2.693317 3.888082 6.087808 5.899805 7.096051 43 H 2.770718 3.486268 5.205685 5.384645 6.699869 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487115 13.738610 13.958707 12.959223 11.629332 33 H 9.506989 10.858695 11.417690 10.729377 9.360745 34 H 8.931427 10.213107 10.598291 9.781510 8.437789 35 H 11.154284 12.180982 12.101137 10.975352 9.830813 36 H 6.252443 7.325324 7.314283 6.223413 4.923614 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300026 9.451081 9.560137 8.541037 7.253111 43 H 7.708939 8.959678 9.316908 8.507565 7.182068 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836392 4.164470 0.000000 34 H 11.984578 5.223718 3.852476 0.000000 35 H 13.308257 6.126477 7.329376 4.260448 0.000000 36 H 8.632012 6.781996 5.425806 4.510811 5.821532 37 H 6.598421 10.681201 7.211782 6.970732 10.070354 38 H 4.576424 12.486601 9.235744 8.839566 11.427264 39 H 2.672291 14.623028 11.574794 11.020959 13.143178 40 H 2.674147 13.303379 11.360114 10.304225 11.102498 41 H 4.593617 10.882893 8.934951 7.896132 8.979045 42 H 10.883980 4.586868 3.829267 4.541591 6.136186 43 H 10.691770 5.131900 2.758221 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607658 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548046 6.333963 4.960918 4.306063 0.000000 41 H 4.115066 4.805246 4.303163 4.959302 2.478216 42 H 2.668476 7.061658 8.473459 10.384592 8.879149 43 H 3.314865 6.033464 7.671586 9.781983 9.039486 41 42 43 41 H 0.000000 42 H 6.513075 0.000000 43 H 6.669572 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167521 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474441126 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000039 -0.000022 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2158. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 941 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2482 1735. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000171 0.000000061 0.000000172 2 9 -0.000001528 -0.000000400 0.000000716 3 9 -0.000000532 -0.000000211 -0.000000453 4 8 -0.000000548 -0.000000189 -0.000000028 5 1 -0.000000603 -0.000000152 0.000000274 6 7 -0.000001512 -0.000000538 -0.000000708 7 7 -0.000001214 -0.000000416 -0.000000821 8 7 -0.000000961 -0.000000387 -0.000000709 9 7 0.000000517 0.000000150 0.000000080 10 7 0.000002578 0.000000828 0.000000496 11 6 -0.000001538 -0.000000550 -0.000000806 12 6 -0.000001176 -0.000000416 -0.000000634 13 6 -0.000000600 -0.000000233 -0.000000590 14 6 -0.000000501 -0.000000172 -0.000000206 15 6 -0.000000746 -0.000000250 0.000000030 16 6 -0.000001047 -0.000000291 0.000000273 17 6 -0.000001270 -0.000000340 0.000000453 18 6 -0.000001247 -0.000000381 0.000000312 19 6 -0.000000984 -0.000000272 0.000000036 20 6 -0.000000751 -0.000000229 -0.000000122 21 6 -0.000000123 -0.000000039 -0.000000124 22 6 0.000000185 0.000000074 0.000000029 23 6 0.000000627 0.000000219 0.000000294 24 6 0.000000765 0.000000268 0.000000212 25 6 0.000001167 0.000000371 0.000000261 26 6 0.000001440 0.000000485 0.000000402 27 6 0.000001810 0.000000578 0.000000449 28 6 0.000001897 0.000000619 0.000000373 29 6 0.000001615 0.000000518 0.000000253 30 6 0.000001250 0.000000397 0.000000200 31 6 0.000002257 0.000000749 0.000000487 32 1 -0.000001792 -0.000000633 -0.000000920 33 1 -0.000001025 -0.000000358 -0.000000530 34 1 -0.000001075 -0.000000298 0.000000384 35 1 -0.000001417 -0.000000381 0.000000483 36 1 -0.000000058 -0.000000040 -0.000000225 37 1 0.000000777 0.000000278 0.000000406 38 1 0.000001371 0.000000461 0.000000465 39 1 0.000002013 0.000000663 0.000000577 40 1 0.000001690 0.000000538 0.000000202 41 1 0.000001040 0.000000330 0.000000096 42 1 -0.000000524 -0.000000223 -0.000000796 43 1 -0.000000400 -0.000000188 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002578 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000034 RMS 0.000000009 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 37 DE= -1.91D-11 DEPred=-9.90D-12 R= 1.93D+00 Trust test= 1.93D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00063 0.00270 0.00465 0.00510 0.00677 Eigenvalues --- 0.01166 0.01502 0.01562 0.01703 0.01797 Eigenvalues --- 0.01830 0.01899 0.01946 0.02054 0.02075 Eigenvalues --- 0.02079 0.02124 0.02138 0.02143 0.02179 Eigenvalues --- 0.02184 0.02195 0.02210 0.02216 0.02276 Eigenvalues --- 0.02338 0.02392 0.02423 0.02465 0.02506 Eigenvalues --- 0.02536 0.03787 0.04710 0.04932 0.05455 Eigenvalues --- 0.05563 0.06248 0.06665 0.07146 0.07353 Eigenvalues --- 0.07603 0.08495 0.09366 0.11386 0.12713 Eigenvalues --- 0.14797 0.15551 0.15844 0.15921 0.15988 Eigenvalues --- 0.16000 0.16008 0.16027 0.16035 0.16098 Eigenvalues --- 0.16154 0.16380 0.18916 0.21429 0.22054 Eigenvalues --- 0.22626 0.23022 0.23229 0.23759 0.23806 Eigenvalues --- 0.23842 0.23923 0.24202 0.24887 0.25056 Eigenvalues --- 0.25131 0.25346 0.25585 0.25858 0.26490 Eigenvalues --- 0.27605 0.28563 0.32088 0.33431 0.34375 Eigenvalues --- 0.34466 0.34828 0.34982 0.35254 0.35330 Eigenvalues --- 0.35366 0.35392 0.35446 0.35536 0.35805 Eigenvalues --- 0.35870 0.35950 0.36424 0.37209 0.40211 Eigenvalues --- 0.40670 0.40764 0.41271 0.41901 0.42500 Eigenvalues --- 0.43188 0.44373 0.45375 0.45892 0.46114 Eigenvalues --- 0.46657 0.46670 0.46924 0.47465 0.48681 Eigenvalues --- 0.49361 0.50813 0.51669 0.52421 0.52538 Eigenvalues --- 0.53817 0.54393 0.54498 0.56214 0.57683 Eigenvalues --- 0.59910 0.66055 1.27071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.89858725D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69160 0.30840 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 -0.00000 0.00000 3.34340 R2 3.17624 0.00000 -0.00000 0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 -0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49468 -0.00000 -0.00000 0.00000 -0.00000 2.49468 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49431 0.00000 -0.00000 0.00000 -0.00000 2.49431 R11 2.54312 0.00000 0.00000 -0.00000 0.00000 2.54312 R12 2.72194 0.00000 -0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 0.00000 2.53604 R14 2.52435 -0.00000 -0.00000 0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63742 0.00000 -0.00000 0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 -0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 -0.00000 0.00000 2.61873 R29 2.06049 0.00000 -0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 -0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 -0.00000 0.00000 0.00000 1.91618 A6 2.11307 -0.00000 0.00000 -0.00000 -0.00000 2.11307 A7 2.25318 -0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 -0.00000 0.00000 -0.00000 1.95705 A9 2.01031 0.00000 -0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 -0.00000 0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 0.00000 2.21694 A14 2.14113 0.00000 -0.00000 0.00000 -0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 -0.00000 -0.00000 0.00000 0.00000 1.90907 A18 1.92257 0.00000 -0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 -0.00000 -0.00000 0.00000 -0.00000 1.83688 A22 1.95707 0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.499469D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200603 5.357296 7.722657 2 9 0 -0.349914 7.417954 1.469606 3 9 0 2.952301 10.149496 4.814116 4 8 0 2.729738 5.925648 5.047759 5 1 0 1.785127 5.732436 4.980046 6 7 0 5.158139 6.088279 1.631983 7 7 0 4.906018 8.150113 2.525589 8 7 0 4.745843 7.199219 3.471113 9 7 0 1.882674 7.727844 8.746253 10 7 0 -0.105228 9.146647 15.942550 11 6 0 5.151700 7.433661 1.444593 12 6 0 4.894490 5.980067 2.920980 13 6 0 4.414072 7.549000 4.828427 14 6 0 2.914217 7.317103 5.135081 15 6 0 2.014235 8.094532 4.123088 16 6 0 1.193726 7.391114 3.236049 17 6 0 0.433835 8.105584 2.322581 18 6 0 0.417233 9.501107 2.306403 19 6 0 1.256601 10.199064 3.160033 20 6 0 2.045122 9.486323 4.023919 21 6 0 2.562530 7.842268 6.470885 22 6 0 2.206050 7.121808 7.593365 23 6 0 1.769411 5.504773 9.340495 24 6 0 1.643081 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070111 6.427766 12.128688 27 6 0 0.716158 6.893109 13.384922 28 6 0 0.558539 8.268832 13.596119 29 6 0 0.758848 9.171483 12.542725 30 6 0 1.112051 8.695794 11.291386 31 6 0 0.192532 8.752922 14.890562 32 1 0 5.339634 7.900380 0.486930 33 1 0 4.803692 5.067491 3.491979 34 1 0 1.168352 6.308366 3.198592 35 1 0 -0.298575 9.996209 1.649602 36 1 0 2.576516 8.920320 6.595971 37 1 0 1.619097 4.621715 9.947162 38 1 0 1.191626 5.359520 11.987066 39 1 0 0.562573 6.197426 14.202340 40 1 0 0.636436 10.235968 12.710061 41 1 0 1.268387 9.385567 10.469746 42 1 0 4.668003 8.597185 4.970537 43 1 0 4.998701 6.932084 5.515107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060602 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441009 4.571678 0.966543 0.000000 6 N 6.810115 5.668602 5.611165 4.194175 4.765853 7 N 6.490655 5.410728 3.612741 4.005718 4.648599 8 N 5.286450 5.479107 3.704670 2.858754 3.632378 9 N 2.601601 7.617748 4.740274 4.200511 4.263272 10 N 9.340379 14.577872 11.584309 11.709327 11.636441 11 C 7.241157 5.501693 4.854565 4.595956 5.169856 12 C 5.540846 5.628301 4.973952 3.035177 3.737541 13 C 4.252008 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617725 2.362279 2.463943 2.523165 16 C 5.027909 2.346032 3.632018 2.790917 2.478405 17 C 6.311527 1.347095 4.089987 4.177306 3.810504 18 C 7.048927 2.372398 3.624307 5.064249 4.818960 19 C 6.719478 3.629464 2.369356 4.898543 4.852067 20 C 5.545602 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803031 2.867072 2.393048 2.697841 22 C 1.769251 6.642370 4.177081 2.860971 2.989476 23 C 1.680796 8.372735 6.592479 4.418930 4.366416 24 C 2.560246 8.511948 6.059133 4.890757 4.877707 25 C 3.989369 9.735125 7.067090 6.350120 6.313192 26 C 4.673011 10.798749 8.420028 7.290133 7.217882 27 C 6.051739 11.974420 9.437325 8.631267 8.551713 28 C 6.758031 12.190226 9.294653 9.125737 9.065018 29 C 6.313457 11.265798 8.093154 8.402046 8.371046 30 C 5.006630 10.011872 6.888744 7.019509 7.004823 31 C 8.181777 13.498091 10.540470 10.550434 10.482272 32 H 8.287130 5.793906 5.429772 5.613580 6.125568 33 H 4.975811 6.014509 5.567986 2.730965 3.430485 34 H 4.736797 2.554547 4.532843 2.450269 1.971215 35 H 8.040360 2.585040 4.539365 6.106358 5.797709 36 H 3.755778 6.091036 2.197065 3.374685 3.660617 37 H 2.414053 9.141385 7.660414 5.190175 5.092495 38 H 4.382148 10.827302 8.803127 7.130236 7.041991 39 H 6.736116 12.823605 10.462715 9.411526 9.314589 40 H 7.149983 11.630216 8.229013 9.037237 9.019669 41 H 4.964121 9.353766 5.950236 6.595797 6.614318 42 H 4.915191 6.231099 2.319002 3.301506 4.064215 43 H 3.896483 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025304 0.000000 10 N 15.551494 14.356897 13.522651 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786720 14.303345 13 C 3.592297 2.430310 1.440389 4.667904 12.103729 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484951 3.304164 2.947598 4.639550 12.053992 16 C 4.470680 3.855119 3.565054 5.563307 12.892802 17 C 5.183194 4.477010 4.553464 6.595862 13.670331 18 C 5.880343 4.692805 5.039057 6.838395 13.650754 19 C 5.869880 4.233079 4.612011 6.140420 12.897864 20 C 5.192200 3.495022 3.581946 5.041734 12.115822 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833488 4.842468 1.342015 8.896677 23 C 8.440682 7.954814 6.795582 2.303909 7.769469 24 C 8.856839 8.010769 6.990409 1.335829 6.853888 25 C 10.279967 9.321067 8.355242 2.435634 5.383617 26 C 11.269785 10.483328 9.437148 3.713668 4.829004 27 C 12.590096 11.707267 10.705871 4.855388 3.506361 28 C 13.001988 11.894171 11.008785 5.056402 2.591694 29 C 12.161587 10.889684 10.103470 4.214294 3.507998 30 C 10.792314 9.567191 8.752191 2.829927 4.828908 31 C 14.406509 13.246617 12.391547 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433985 33 H 2.151099 3.232173 2.132615 6.573981 13.991201 34 H 4.291981 4.220795 3.696799 5.770765 13.118167 35 H 6.711777 5.591351 6.048735 7.763104 14.319479 36 H 6.271078 4.752663 4.175273 2.554825 9.726330 37 H 9.155208 8.850603 7.639324 3.340612 7.706684 38 H 11.112698 10.540572 9.409485 4.073005 5.627612 39 H 13.384507 12.610512 11.561253 5.818396 3.488867 40 H 12.663844 11.238487 10.557805 4.853408 3.490797 41 H 10.203350 8.824304 8.115028 2.468972 5.647608 42 H 4.204853 2.496857 2.051497 4.771776 11.977925 43 H 3.976944 3.229459 2.076827 4.558856 11.818880 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177891 3.769866 2.560141 1.561567 0.000000 16 C 4.344731 3.973157 3.596001 2.563570 1.398167 17 C 4.845678 4.977283 4.736173 3.831991 2.395749 18 C 5.237579 5.728983 5.113320 4.359612 2.798073 19 C 5.075626 5.575958 4.447021 3.867067 2.435270 20 C 4.529589 4.650721 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492364 1.477787 2.424131 22 C 6.825064 5.510214 3.564089 2.565697 3.609128 23 C 8.803735 7.155571 5.615323 4.720235 5.829933 24 C 9.012397 7.591634 5.669796 4.785900 5.750682 25 C 10.377491 9.017229 6.990698 6.156732 7.027687 26 C 11.481336 9.980391 8.107592 7.287125 8.231592 27 C 12.749027 11.304255 9.344430 8.548164 9.429209 28 C 13.017459 11.747235 9.604984 8.834262 9.585810 29 C 12.061746 10.948363 8.689276 7.934578 8.580566 30 C 10.717793 9.578399 7.347674 6.561150 7.249824 31 C 14.391938 13.155532 10.978041 10.229298 10.940318 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845309 3.366104 4.164414 34 H 4.495538 3.750860 3.837998 2.795637 2.181880 35 H 6.026125 6.686831 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627045 7.870232 6.525514 5.665560 6.792380 38 H 11.451113 9.812757 8.150097 7.331381 8.366547 39 H 13.614275 12.086432 10.224042 9.433933 10.358458 40 H 12.455975 11.492164 9.143877 8.431393 8.956572 41 H 10.017158 9.040461 6.715117 5.953650 6.519442 42 H 3.744334 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541374 4.670022 4.969603 4.268686 2.993037 22 C 4.481465 5.647099 6.067363 5.479543 4.284597 23 C 6.415135 7.602572 8.202287 7.778011 6.647912 24 C 6.527367 7.605181 7.972878 7.379810 6.293848 25 C 7.833040 8.820723 9.069375 8.415777 7.410312 26 C 8.945521 9.968935 10.312563 9.731097 8.717380 27 C 10.172301 11.132169 11.385279 10.759637 9.804044 28 C 10.416569 11.275410 11.357648 10.636023 9.763157 29 C 9.485413 10.280716 10.247324 9.451910 8.621119 30 C 8.160718 9.013756 9.047719 8.270407 7.369643 31 C 11.776442 12.586954 12.608383 11.867135 11.047801 32 H 5.000556 5.242003 5.486606 5.394496 5.087172 33 H 4.300765 5.449142 6.348509 6.247006 5.236292 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686670 37 H 7.272520 8.466193 9.145170 8.792232 7.676635 38 H 8.983745 10.075583 10.557824 10.066872 9.009477 39 H 11.049108 12.032718 12.347013 11.765515 10.798845 40 H 9.907607 10.605627 10.431882 9.570215 8.831502 41 H 7.503985 8.289218 8.208409 7.354851 6.493240 42 H 4.066160 5.018119 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971949 3.755124 2.420680 30 C 5.105843 4.165289 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221567 32 H 6.597226 7.805571 9.842308 10.005823 11.351613 33 H 4.647158 5.271558 6.603273 7.213126 8.658096 34 H 3.873563 4.588304 6.223344 6.566678 7.935357 35 H 6.005842 7.061419 9.143270 8.881447 9.916288 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240861 2.943643 38 H 6.202553 4.841418 2.712798 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954636 6.192113 5.917924 4.623381 3.405000 41 H 4.477440 3.778543 4.072689 2.667574 2.149547 42 H 2.693317 3.888081 6.087805 5.899803 7.096049 43 H 2.770717 3.486265 5.205681 5.384641 6.699865 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487111 13.738607 13.958706 12.959225 11.629334 33 H 9.506983 10.858689 11.417686 10.729377 9.360745 34 H 8.931435 10.213115 10.598296 9.781511 8.437790 35 H 11.154296 12.180995 12.101146 10.975356 9.830816 36 H 6.252443 7.325324 7.314283 6.223414 4.923616 37 H 2.884833 4.218142 5.266985 5.308235 4.319971 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300020 9.451075 9.560135 8.541039 7.253113 43 H 7.708930 8.959669 9.316904 8.507566 7.182069 31 32 33 34 35 31 C 0.000000 32 H 15.319402 0.000000 33 H 12.836389 4.164470 0.000000 34 H 11.984583 5.223716 3.852472 0.000000 35 H 13.308266 6.126476 7.329375 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821533 37 H 6.598420 10.681199 7.211778 6.970736 10.070359 38 H 4.576424 12.486595 9.235735 8.839577 11.427280 39 H 2.672291 14.623024 11.574786 11.020969 13.143194 40 H 2.674147 13.303382 11.360115 10.304225 11.102499 41 H 4.593617 10.882897 8.934954 7.896129 8.979042 42 H 10.883978 4.586868 3.829267 4.541590 6.136185 43 H 10.691766 5.131900 2.758221 4.519607 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607656 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548048 6.333962 4.960918 4.306063 0.000000 41 H 4.115068 4.805245 4.303163 4.959302 2.478216 42 H 2.668477 7.061655 8.473449 10.384584 8.879154 43 H 3.314865 6.033459 7.671572 9.781971 9.039489 41 42 43 41 H 0.000000 42 H 6.513082 0.000000 43 H 6.669578 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167523 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473863710 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3203 1026. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2926 970. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000147 0.000000088 0.000000271 2 9 -0.000001550 -0.000000426 0.000000686 3 9 -0.000000550 -0.000000201 -0.000000460 4 8 -0.000000610 -0.000000200 -0.000000030 5 1 -0.000000542 -0.000000145 0.000000268 6 7 -0.000001522 -0.000000553 -0.000000682 7 7 -0.000001212 -0.000000396 -0.000000854 8 7 -0.000000959 -0.000000410 -0.000000703 9 7 0.000000536 -0.000000002 0.000000031 10 7 0.000002564 0.000000844 0.000000531 11 6 -0.000001543 -0.000000529 -0.000000800 12 6 -0.000001165 -0.000000440 -0.000000647 13 6 -0.000000591 -0.000000209 -0.000000546 14 6 -0.000000574 -0.000000162 -0.000000066 15 6 -0.000000690 -0.000000346 0.000000070 16 6 -0.000001017 -0.000000251 0.000000290 17 6 -0.000001308 -0.000000474 0.000000454 18 6 -0.000001419 -0.000000699 0.000000145 19 6 -0.000000927 0.000000537 0.000000076 20 6 -0.000000597 -0.000000573 0.000000020 21 6 -0.000000171 -0.000000078 -0.000000008 22 6 0.000000218 0.000000199 -0.000000057 23 6 0.000000649 0.000000232 0.000000201 24 6 0.000000773 0.000000367 0.000000144 25 6 0.000001172 0.000000342 0.000000256 26 6 0.000001432 0.000000491 0.000000391 27 6 0.000001785 0.000000648 0.000000460 28 6 0.000001880 0.000000653 0.000000425 29 6 0.000001618 0.000000474 0.000000318 30 6 0.000001256 0.000000408 0.000000229 31 6 0.000002308 0.000000680 0.000000319 32 1 -0.000001795 -0.000000631 -0.000000923 33 1 -0.000001021 -0.000000343 -0.000000535 34 1 -0.000001077 -0.000000291 0.000000383 35 1 -0.000001436 -0.000000336 0.000000459 36 1 -0.000000050 -0.000000129 -0.000000240 37 1 0.000000785 0.000000304 0.000000389 38 1 0.000001348 0.000000465 0.000000462 39 1 0.000001994 0.000000661 0.000000557 40 1 0.000001715 0.000000521 0.000000194 41 1 0.000001062 0.000000329 0.000000102 42 1 -0.000000516 -0.000000242 -0.000000808 43 1 -0.000000404 -0.000000176 -0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002564 RMS 0.000000797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000501 RMS 0.000000064 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 38 DE= 2.23D-11 DEPred=-1.50D-12 R=-1.49D+01 Trust test=-1.49D+01 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00063 0.00278 0.00465 0.00507 0.00678 Eigenvalues --- 0.01161 0.01505 0.01562 0.01705 0.01797 Eigenvalues --- 0.01827 0.01890 0.01916 0.02058 0.02075 Eigenvalues --- 0.02080 0.02124 0.02138 0.02143 0.02179 Eigenvalues --- 0.02184 0.02197 0.02210 0.02216 0.02285 Eigenvalues --- 0.02339 0.02394 0.02430 0.02463 0.02507 Eigenvalues --- 0.02536 0.03787 0.04697 0.04930 0.05448 Eigenvalues --- 0.05572 0.06255 0.06665 0.07168 0.07333 Eigenvalues --- 0.07622 0.08495 0.09364 0.11588 0.12719 Eigenvalues --- 0.14857 0.15539 0.15837 0.15917 0.15984 Eigenvalues --- 0.16000 0.16007 0.16028 0.16036 0.16100 Eigenvalues --- 0.16151 0.16382 0.18875 0.21363 0.22055 Eigenvalues --- 0.22634 0.23019 0.23263 0.23739 0.23795 Eigenvalues --- 0.23843 0.23915 0.24224 0.24872 0.25041 Eigenvalues --- 0.25127 0.25357 0.25600 0.25857 0.26518 Eigenvalues --- 0.27593 0.28600 0.32134 0.33519 0.34371 Eigenvalues --- 0.34487 0.34833 0.34983 0.35258 0.35330 Eigenvalues --- 0.35365 0.35391 0.35446 0.35536 0.35807 Eigenvalues --- 0.35871 0.35961 0.36422 0.37100 0.40204 Eigenvalues --- 0.40646 0.40808 0.41235 0.41913 0.42502 Eigenvalues --- 0.43149 0.44380 0.45264 0.45929 0.45984 Eigenvalues --- 0.46655 0.46659 0.46907 0.47451 0.48722 Eigenvalues --- 0.49472 0.50888 0.51659 0.52476 0.52550 Eigenvalues --- 0.53972 0.54278 0.54488 0.56296 0.57690 Eigenvalues --- 0.59931 0.66169 1.27051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.55060270D-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: 0.26932 0.73068 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 -0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 -0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 -0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 0.00000 -0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 0.00000 -0.00000 0.00000 0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 -0.00000 0.00000 -0.00000 2.54312 R12 2.72194 0.00000 -0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 -0.00000 0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 -0.00000 0.00000 -0.00000 2.92595 R19 2.05569 -0.00000 -0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 -0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 -0.00000 0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 0.00000 2.63752 R28 2.61873 0.00000 -0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 -0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 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0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 -0.00000 0.00000 0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.865538D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200606 5.357297 7.722657 2 9 0 -0.349916 7.417949 1.469609 3 9 0 2.952299 10.149495 4.814115 4 8 0 2.729742 5.925648 5.047760 5 1 0 1.785131 5.732435 4.980046 6 7 0 5.158140 6.088281 1.631982 7 7 0 4.906017 8.150115 2.525588 8 7 0 4.745843 7.199221 3.471112 9 7 0 1.882675 7.727844 8.746253 10 7 0 -0.105230 9.146648 15.942548 11 6 0 5.151699 7.433663 1.444592 12 6 0 4.894491 5.980069 2.920979 13 6 0 4.414073 7.549002 4.828426 14 6 0 2.914218 7.317103 5.135081 15 6 0 2.014235 8.094531 4.123089 16 6 0 1.193725 7.391111 3.236051 17 6 0 0.433832 8.105581 2.322584 18 6 0 0.417229 9.501103 2.306405 19 6 0 1.256598 10.199062 3.160034 20 6 0 2.045120 9.486322 4.023919 21 6 0 2.562532 7.842268 6.470885 22 6 0 2.206052 7.121808 7.593365 23 6 0 1.769413 5.504773 9.340495 24 6 0 1.643082 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070101 6.427765 12.128685 27 6 0 0.716147 6.893108 13.384919 28 6 0 0.558538 8.268833 13.596119 29 6 0 0.758857 9.171484 12.542727 30 6 0 1.112061 8.695795 11.291388 31 6 0 0.192531 8.752922 14.890561 32 1 0 5.339632 7.900382 0.486929 33 1 0 4.803694 5.067493 3.491978 34 1 0 1.168352 6.308364 3.198594 35 1 0 -0.298580 9.996204 1.649605 36 1 0 2.576517 8.920320 6.595971 37 1 0 1.619100 4.621716 9.947162 38 1 0 1.191608 5.359518 11.987061 39 1 0 0.562554 6.197425 14.202335 40 1 0 0.636453 10.235970 12.710065 41 1 0 1.268404 9.385569 10.469750 42 1 0 4.668003 8.597187 4.970536 43 1 0 4.998703 6.932087 5.515106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060599 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441008 4.571678 0.966543 0.000000 6 N 6.810115 5.668603 5.611165 4.194175 4.765852 7 N 6.490656 5.410729 3.612740 4.005718 4.648599 8 N 5.286450 5.479108 3.704670 2.858754 3.632377 9 N 2.601601 7.617746 4.740274 4.200511 4.263272 10 N 9.340379 14.577868 11.584309 11.709326 11.636441 11 C 7.241157 5.501695 4.854565 4.595956 5.169855 12 C 5.540846 5.628302 4.973951 3.035177 3.737540 13 C 4.252009 5.830473 2.983211 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617725 2.362279 2.463943 2.523165 16 C 5.027907 2.346032 3.632018 2.790917 2.478404 17 C 6.311525 1.347095 4.089987 4.177306 3.810504 18 C 7.048925 2.372398 3.624307 5.064249 4.818960 19 C 6.719478 3.629464 2.369356 4.898544 4.852067 20 C 5.545601 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803030 2.867072 2.393048 2.697842 22 C 1.769251 6.642368 4.177081 2.860971 2.989476 23 C 1.680796 8.372732 6.592479 4.418930 4.366416 24 C 2.560246 8.511944 6.059133 4.890757 4.877707 25 C 3.989369 9.735121 7.067090 6.350120 6.313192 26 C 4.673011 10.798741 8.420028 7.290133 7.217880 27 C 6.051739 11.974412 9.437325 8.631267 8.551712 28 C 6.758031 12.190222 9.294653 9.125737 9.065018 29 C 6.313457 11.265798 8.093153 8.402046 8.371048 30 C 5.006630 10.011873 6.888743 7.019509 7.004824 31 C 8.181777 13.498086 10.540469 10.550434 10.482272 32 H 8.287131 5.793908 5.429771 5.613580 6.125568 33 H 4.975811 6.014510 5.567985 2.730964 3.430484 34 H 4.736795 2.554546 4.532843 2.450270 1.971214 35 H 8.040358 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091036 2.197065 3.374685 3.660617 37 H 2.414053 9.141381 7.660414 5.190174 5.092495 38 H 4.382148 10.827290 8.803128 7.130235 7.041987 39 H 6.736115 12.823595 10.462715 9.411525 9.314586 40 H 7.149983 11.630219 8.229012 9.037237 9.019672 41 H 4.964121 9.353770 5.950234 6.595797 6.614321 42 H 4.915192 6.231099 2.319001 3.301506 4.064215 43 H 3.896485 6.723826 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025304 0.000000 10 N 15.551495 14.356897 13.522652 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205803 1.345761 6.786721 14.303346 13 C 3.592297 2.430310 1.440389 4.667904 12.103730 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484951 3.304164 2.947598 4.639549 12.053991 16 C 4.470681 3.855120 3.565055 5.563306 12.892799 17 C 5.183195 4.477011 4.553465 6.595859 13.670327 18 C 5.880343 4.692806 5.039058 6.838393 13.650751 19 C 5.869880 4.233080 4.612011 6.140419 12.897862 20 C 5.192200 3.495022 3.581946 5.041733 12.115821 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732094 5.833488 4.842469 1.342015 8.896677 23 C 8.440682 7.954814 6.795583 2.303909 7.769469 24 C 8.856840 8.010770 6.990410 1.335829 6.853888 25 C 10.279968 9.321068 8.355243 2.435634 5.383617 26 C 11.269787 10.483330 9.437150 3.713668 4.829004 27 C 12.590098 11.707269 10.705873 4.855388 3.506361 28 C 13.001989 11.894172 11.008786 5.056402 2.591694 29 C 12.161587 10.889683 10.103469 4.214294 3.507998 30 C 10.792313 9.567190 8.752190 2.829927 4.828908 31 C 14.406509 13.246618 12.391548 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573981 13.991202 34 H 4.291983 4.220796 3.696800 5.770763 13.118165 35 H 6.711778 5.591352 6.048736 7.763101 14.319475 36 H 6.271078 4.752663 4.175273 2.554825 9.726330 37 H 9.155208 8.850604 7.639325 3.340612 7.706684 38 H 11.112701 10.540575 9.409489 4.073006 5.627612 39 H 13.384509 12.610515 11.561257 5.818396 3.488867 40 H 12.663842 11.238485 10.557802 4.853407 3.490798 41 H 10.203347 8.824301 8.115025 2.468971 5.647608 42 H 4.204853 2.496857 2.051497 4.771776 11.977926 43 H 3.976944 3.229459 2.076827 4.558857 11.818882 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177891 3.769866 2.560141 1.561567 0.000000 16 C 4.344732 3.973157 3.596001 2.563570 1.398167 17 C 4.845680 4.977284 4.736173 3.831991 2.395749 18 C 5.237579 5.728984 5.113320 4.359612 2.798073 19 C 5.075627 5.575959 4.447021 3.867067 2.435271 20 C 4.529589 4.650721 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825064 5.510214 3.564090 2.565696 3.609127 23 C 8.803736 7.155571 5.615324 4.720235 5.829931 24 C 9.012398 7.591635 5.669797 4.785900 5.750681 25 C 10.377491 9.017229 6.990699 6.156732 7.027686 26 C 11.481338 9.980393 8.107595 7.287125 8.231589 27 C 12.749029 11.304258 9.344433 8.548164 9.429206 28 C 13.017459 11.747235 9.604985 8.834261 9.585808 29 C 12.061745 10.948362 8.689274 7.934578 8.580565 30 C 10.717792 9.578398 7.347673 6.561149 7.249824 31 C 14.391938 13.155533 10.978042 10.229298 10.940317 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845310 3.366103 4.164413 34 H 4.495540 3.750861 3.837999 2.795637 2.181880 35 H 6.026125 6.686831 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627046 7.870233 6.525514 5.665560 6.792378 38 H 11.451116 9.812761 8.150103 7.331381 8.366544 39 H 13.614278 12.086435 10.224046 9.433933 10.358454 40 H 12.455973 11.492162 9.143874 8.431392 8.956573 41 H 10.017155 9.040458 6.715113 5.953650 6.519444 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541373 4.670021 4.969602 4.268686 2.993037 22 C 4.481463 5.647097 6.067361 5.479542 4.284597 23 C 6.415132 7.602569 8.202284 7.778009 6.647911 24 C 6.527365 7.605178 7.972876 7.379808 6.293847 25 C 7.833038 8.820720 9.069372 8.415775 7.410310 26 C 8.945516 9.968928 10.312557 9.731093 8.717377 27 C 10.172296 11.132163 11.385273 10.759633 9.804042 28 C 10.416566 11.275406 11.357644 10.636021 9.763156 29 C 9.485413 10.280716 10.247323 9.451910 8.621119 30 C 8.160718 9.013756 9.047719 8.270407 7.369643 31 C 11.776439 12.586951 12.608379 11.867132 11.047799 32 H 5.000558 5.242004 5.486607 5.394497 5.087172 33 H 4.300765 5.449143 6.348508 6.247006 5.236291 34 H 1.083692 2.130000 3.399084 3.891890 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686670 37 H 7.272517 8.466190 9.145167 8.792231 7.676633 38 H 8.983738 10.075574 10.557816 10.066867 9.009474 39 H 11.049101 12.032710 12.347006 11.765509 10.798842 40 H 9.907608 10.605629 10.431884 9.570216 8.831503 41 H 7.503988 8.289222 8.208413 7.354853 6.493241 42 H 4.066160 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380616 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470535 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221567 32 H 6.597227 7.805571 9.842308 10.005823 11.351614 33 H 4.647158 5.271558 6.603273 7.213126 8.658096 34 H 3.873563 4.588303 6.223341 6.566676 7.935355 35 H 6.005842 7.061417 9.143267 8.881444 9.916285 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831824 3.483581 1.081864 2.240861 2.943644 38 H 6.202554 4.841418 2.712797 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477439 3.778543 4.072690 2.667574 2.149547 42 H 2.693317 3.888081 6.087806 5.899804 7.096050 43 H 2.770718 3.486266 5.205683 5.384642 6.699867 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487113 13.738609 13.958706 12.959224 11.629333 33 H 9.506985 10.858692 11.417687 10.729376 9.360744 34 H 8.931430 10.213111 10.598294 9.781511 8.437791 35 H 11.154289 12.180988 12.101142 10.975356 9.830816 36 H 6.252443 7.325324 7.314283 6.223413 4.923615 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300024 9.451079 9.560136 8.541037 7.253111 43 H 7.708935 8.959674 9.316905 8.507564 7.182067 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836390 4.164470 0.000000 34 H 11.984581 5.223718 3.852473 0.000000 35 H 13.308262 6.126477 7.329375 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821533 37 H 6.598421 10.681200 7.211779 6.970734 10.070356 38 H 4.576424 12.486598 9.235739 8.839570 11.427270 39 H 2.672291 14.623027 11.574789 11.020962 13.143184 40 H 2.674147 13.303380 11.360113 10.304226 11.102501 41 H 4.593617 10.882895 8.934951 7.896133 8.979046 42 H 10.883979 4.586868 3.829267 4.541590 6.136185 43 H 10.691767 5.131900 2.758222 4.519607 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607657 2.210947 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548047 6.333962 4.960918 4.306063 0.000000 41 H 4.115067 4.805245 4.303163 4.959302 2.478216 42 H 2.668477 7.061656 8.473455 10.384589 8.879151 43 H 3.314865 6.033461 7.671580 9.781978 9.039486 41 42 43 41 H 0.000000 42 H 6.513077 0.000000 43 H 6.669573 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474476909 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1129. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1918 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2988 859. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000180 0.000000041 0.000000149 2 9 -0.000001517 -0.000000386 0.000000733 3 9 -0.000000539 -0.000000219 -0.000000468 4 8 -0.000000535 -0.000000186 -0.000000020 5 1 -0.000000618 -0.000000157 0.000000271 6 7 -0.000001519 -0.000000518 -0.000000719 7 7 -0.000001208 -0.000000453 -0.000000821 8 7 -0.000000977 -0.000000368 -0.000000679 9 7 0.000000515 0.000000194 0.000000076 10 7 0.000002579 0.000000823 0.000000477 11 6 -0.000001537 -0.000000546 -0.000000829 12 6 -0.000001163 -0.000000402 -0.000000630 13 6 -0.000000597 -0.000000242 -0.000000628 14 6 -0.000000472 -0.000000159 -0.000000238 15 6 -0.000000777 -0.000000232 0.000000006 16 6 -0.000001055 -0.000000299 0.000000275 17 6 -0.000001265 -0.000000319 0.000000438 18 6 -0.000001199 -0.000000289 0.000000361 19 6 -0.000001013 -0.000000483 0.000000008 20 6 -0.000000769 -0.000000133 -0.000000128 21 6 -0.000000105 -0.000000030 -0.000000189 22 6 0.000000160 0.000000041 0.000000083 23 6 0.000000622 0.000000220 0.000000320 24 6 0.000000768 0.000000230 0.000000240 25 6 0.000001160 0.000000389 0.000000264 26 6 0.000001435 0.000000482 0.000000401 27 6 0.000001809 0.000000537 0.000000448 28 6 0.000001902 0.000000602 0.000000359 29 6 0.000001629 0.000000545 0.000000215 30 6 0.000001261 0.000000388 0.000000188 31 6 0.000002238 0.000000776 0.000000565 32 1 -0.000001792 -0.000000634 -0.000000918 33 1 -0.000001025 -0.000000367 -0.000000521 34 1 -0.000001072 -0.000000295 0.000000385 35 1 -0.000001408 -0.000000394 0.000000498 36 1 -0.000000056 -0.000000009 -0.000000223 37 1 0.000000773 0.000000268 0.000000409 38 1 0.000001373 0.000000460 0.000000469 39 1 0.000002014 0.000000666 0.000000582 40 1 0.000001683 0.000000548 0.000000208 41 1 0.000001036 0.000000330 0.000000098 42 1 -0.000000522 -0.000000222 -0.000000786 43 1 -0.000000400 -0.000000197 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002579 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000019 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 39 DE= -1.82D-12 DEPred=-3.87D-12 R= 4.71D-01 Trust test= 4.71D-01 RLast= 1.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00063 0.00270 0.00455 0.00509 0.00672 Eigenvalues --- 0.01166 0.01501 0.01564 0.01704 0.01797 Eigenvalues --- 0.01830 0.01896 0.01949 0.02056 0.02075 Eigenvalues --- 0.02080 0.02126 0.02138 0.02143 0.02179 Eigenvalues --- 0.02184 0.02196 0.02210 0.02217 0.02279 Eigenvalues --- 0.02342 0.02395 0.02437 0.02467 0.02507 Eigenvalues --- 0.02534 0.03802 0.04704 0.04936 0.05454 Eigenvalues --- 0.05562 0.06251 0.06669 0.07125 0.07346 Eigenvalues --- 0.07612 0.08495 0.09360 0.11370 0.12711 Eigenvalues --- 0.14780 0.15537 0.15856 0.15915 0.15988 Eigenvalues --- 0.15999 0.16007 0.16029 0.16035 0.16100 Eigenvalues --- 0.16156 0.16359 0.18911 0.21412 0.22056 Eigenvalues --- 0.22636 0.23021 0.23231 0.23762 0.23808 Eigenvalues --- 0.23855 0.23926 0.24205 0.24892 0.25046 Eigenvalues --- 0.25132 0.25368 0.25625 0.25858 0.26500 Eigenvalues --- 0.27586 0.28609 0.32105 0.33453 0.34371 Eigenvalues --- 0.34472 0.34838 0.34986 0.35255 0.35332 Eigenvalues --- 0.35366 0.35397 0.35446 0.35536 0.35808 Eigenvalues --- 0.35870 0.35958 0.36408 0.37193 0.40248 Eigenvalues --- 0.40665 0.40779 0.41288 0.41913 0.42502 Eigenvalues --- 0.43191 0.44342 0.45332 0.45881 0.46042 Eigenvalues --- 0.46628 0.46662 0.46941 0.47508 0.48718 Eigenvalues --- 0.49421 0.50842 0.51677 0.52441 0.52559 Eigenvalues --- 0.53825 0.54324 0.54454 0.56243 0.57664 Eigenvalues --- 0.59920 0.66143 1.27043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.65695547D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72883 0.27117 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 0.00000 3.17624 R3 2.54564 -0.00000 -0.00000 0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 -0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49431 0.00000 -0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 0.00000 -0.00000 0.00000 2.54312 R12 2.72194 0.00000 -0.00000 0.00000 0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 -0.00000 0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 0.00000 2.79261 R23 2.64215 0.00000 -0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 -0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 -0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 0.00000 0.00000 2.61873 R29 2.06049 -0.00000 -0.00000 0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 -0.00000 0.00000 0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 0.00000 0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.382635D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200606 5.357297 7.722657 2 9 0 -0.349916 7.417951 1.469609 3 9 0 2.952300 10.149495 4.814116 4 8 0 2.729741 5.925648 5.047760 5 1 0 1.785130 5.732435 4.980046 6 7 0 5.158139 6.088280 1.631982 7 7 0 4.906017 8.150114 2.525588 8 7 0 4.745843 7.199220 3.471112 9 7 0 1.882675 7.727844 8.746253 10 7 0 -0.105231 9.146648 15.942548 11 6 0 5.151699 7.433662 1.444592 12 6 0 4.894490 5.980069 2.920979 13 6 0 4.414073 7.549002 4.828426 14 6 0 2.914218 7.317103 5.135081 15 6 0 2.014236 8.094531 4.123089 16 6 0 1.193725 7.391112 3.236051 17 6 0 0.433833 8.105582 2.322584 18 6 0 0.417230 9.501104 2.306406 19 6 0 1.256599 10.199063 3.160034 20 6 0 2.045121 9.486322 4.023919 21 6 0 2.562532 7.842268 6.470885 22 6 0 2.206052 7.121808 7.593365 23 6 0 1.769413 5.504773 9.340495 24 6 0 1.643082 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070104 6.427766 12.128686 27 6 0 0.716150 6.893108 13.384919 28 6 0 0.558538 8.268833 13.596119 29 6 0 0.758854 9.171484 12.542726 30 6 0 1.112058 8.695795 11.291387 31 6 0 0.192530 8.752922 14.890561 32 1 0 5.339633 7.900381 0.486929 33 1 0 4.803693 5.067492 3.491978 34 1 0 1.168352 6.308365 3.198594 35 1 0 -0.298579 9.996205 1.649606 36 1 0 2.576517 8.920320 6.595971 37 1 0 1.619100 4.621716 9.947162 38 1 0 1.191613 5.359519 11.987062 39 1 0 0.562559 6.197425 14.202336 40 1 0 0.636447 10.235969 12.710063 41 1 0 1.268400 9.385568 10.469749 42 1 0 4.668003 8.597186 4.970536 43 1 0 4.998703 6.932086 5.515106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060599 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799154 4.441008 4.571678 0.966543 0.000000 6 N 6.810115 5.668603 5.611165 4.194175 4.765853 7 N 6.490656 5.410730 3.612740 4.005718 4.648599 8 N 5.286450 5.479108 3.704670 2.858754 3.632377 9 N 2.601601 7.617745 4.740274 4.200511 4.263272 10 N 9.340379 14.577868 11.584309 11.709326 11.636441 11 C 7.241157 5.501695 4.854565 4.595956 5.169855 12 C 5.540846 5.628302 4.973951 3.035177 3.737540 13 C 4.252009 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617725 2.362279 2.463943 2.523165 16 C 5.027907 2.346032 3.632018 2.790917 2.478405 17 C 6.311525 1.347095 4.089987 4.177306 3.810504 18 C 7.048925 2.372398 3.624307 5.064249 4.818960 19 C 6.719478 3.629464 2.369356 4.898544 4.852067 20 C 5.545601 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803030 2.867072 2.393048 2.697842 22 C 1.769251 6.642368 4.177081 2.860971 2.989476 23 C 1.680796 8.372732 6.592479 4.418930 4.366416 24 C 2.560246 8.511944 6.059133 4.890757 4.877706 25 C 3.989369 9.735121 7.067090 6.350120 6.313192 26 C 4.673011 10.798742 8.420028 7.290133 7.217880 27 C 6.051739 11.974413 9.437325 8.631267 8.551712 28 C 6.758031 12.190222 9.294653 9.125737 9.065018 29 C 6.313457 11.265796 8.093154 8.402046 8.371047 30 C 5.006630 10.011872 6.888744 7.019509 7.004824 31 C 8.181777 13.498086 10.540469 10.550434 10.482271 32 H 8.287131 5.793908 5.429771 5.613580 6.125568 33 H 4.975811 6.014509 5.567985 2.730964 3.430483 34 H 4.736795 2.554546 4.532843 2.450270 1.971214 35 H 8.040358 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091036 2.197065 3.374685 3.660617 37 H 2.414053 9.141382 7.660414 5.190174 5.092495 38 H 4.382148 10.827292 8.803128 7.130236 7.041988 39 H 6.736115 12.823596 10.462715 9.411525 9.314587 40 H 7.149983 11.630217 8.229012 9.037237 9.019671 41 H 4.964121 9.353768 5.950235 6.595797 6.614320 42 H 4.915192 6.231099 2.319001 3.301506 4.064215 43 H 3.896485 6.723826 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025304 0.000000 10 N 15.551495 14.356898 13.522652 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205803 1.345761 6.786721 14.303346 13 C 3.592297 2.430310 1.440389 4.667904 12.103731 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484951 3.304164 2.947598 4.639549 12.053991 16 C 4.470681 3.855121 3.565055 5.563306 12.892799 17 C 5.183195 4.477011 4.553465 6.595859 13.670327 18 C 5.880343 4.692806 5.039058 6.838393 13.650750 19 C 5.869880 4.233080 4.612012 6.140418 12.897861 20 C 5.192200 3.495022 3.581946 5.041733 12.115820 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833488 4.842469 1.342015 8.896677 23 C 8.440682 7.954814 6.795583 2.303909 7.769469 24 C 8.856840 8.010770 6.990410 1.335829 6.853888 25 C 10.279968 9.321068 8.355243 2.435634 5.383617 26 C 11.269786 10.483330 9.437150 3.713668 4.829004 27 C 12.590098 11.707268 10.705873 4.855388 3.506361 28 C 13.001989 11.894172 11.008786 5.056402 2.591694 29 C 12.161587 10.889684 10.103469 4.214294 3.507998 30 C 10.792313 9.567190 8.752191 2.829927 4.828908 31 C 14.406509 13.246618 12.391548 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573981 13.991202 34 H 4.291982 4.220796 3.696800 5.770763 13.118165 35 H 6.711778 5.591352 6.048736 7.763101 14.319474 36 H 6.271078 4.752663 4.175273 2.554825 9.726330 37 H 9.155208 8.850604 7.639325 3.340612 7.706684 38 H 11.112701 10.540575 9.409488 4.073006 5.627612 39 H 13.384509 12.610514 11.561256 5.818396 3.488867 40 H 12.663843 11.238485 10.557803 4.853408 3.490798 41 H 10.203348 8.824302 8.115026 2.468971 5.647608 42 H 4.204853 2.496857 2.051497 4.771776 11.977927 43 H 3.976944 3.229459 2.076828 4.558857 11.818882 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177891 3.769866 2.560141 1.561567 0.000000 16 C 4.344732 3.973157 3.596001 2.563570 1.398167 17 C 4.845680 4.977283 4.736173 3.831991 2.395749 18 C 5.237580 5.728984 5.113320 4.359612 2.798073 19 C 5.075627 5.575959 4.447021 3.867067 2.435271 20 C 4.529589 4.650721 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825064 5.510214 3.564090 2.565696 3.609127 23 C 8.803736 7.155571 5.615324 4.720235 5.829932 24 C 9.012398 7.591635 5.669797 4.785900 5.750681 25 C 10.377491 9.017229 6.990699 6.156732 7.027686 26 C 11.481338 9.980393 8.107595 7.287125 8.231590 27 C 12.749029 11.304257 9.344432 8.548164 9.429207 28 C 13.017460 11.747236 9.604985 8.834262 9.585808 29 C 12.061746 10.948363 8.689275 7.934578 8.580565 30 C 10.717792 9.578398 7.347674 6.561149 7.249823 31 C 14.391938 13.155533 10.978042 10.229298 10.940317 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845310 3.366103 4.164413 34 H 4.495539 3.750861 3.837999 2.795637 2.181880 35 H 6.026126 6.686831 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627046 7.870233 6.525514 5.665560 6.792378 38 H 11.451115 9.812760 8.150101 7.331381 8.366544 39 H 13.614277 12.086435 10.224046 9.433933 10.358455 40 H 12.455974 11.492163 9.143875 8.431392 8.956572 41 H 10.017156 9.040459 6.715114 5.953650 6.519443 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541373 4.670021 4.969602 4.268685 2.993037 22 C 4.481463 5.647097 6.067361 5.479542 4.284597 23 C 6.415132 7.602569 8.202284 7.778009 6.647911 24 C 6.527365 7.605178 7.972876 7.379808 6.293847 25 C 7.833038 8.820720 9.069372 8.415775 7.410310 26 C 8.945517 9.968929 10.312557 9.731093 8.717377 27 C 10.172296 11.132163 11.385274 10.759633 9.804042 28 C 10.416566 11.275406 11.357644 10.636021 9.763156 29 C 9.485412 10.280715 10.247322 9.451909 8.621118 30 C 8.160717 9.013755 9.047718 8.270406 7.369643 31 C 11.776439 12.586950 12.608379 11.867132 11.047799 32 H 5.000558 5.242005 5.486608 5.394497 5.087172 33 H 4.300765 5.449142 6.348508 6.247006 5.236291 34 H 1.083692 2.130000 3.399084 3.891890 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686669 37 H 7.272518 8.466190 9.145167 8.792230 7.676633 38 H 8.983739 10.075576 10.557817 10.066868 9.009474 39 H 11.049102 12.032711 12.347006 11.765510 10.798843 40 H 9.907607 10.605627 10.431882 9.570215 8.831502 41 H 7.503987 8.289220 8.208411 7.354852 6.493240 42 H 4.066160 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380616 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470535 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805571 9.842309 10.005823 11.351614 33 H 4.647158 5.271558 6.603273 7.213126 8.658096 34 H 3.873563 4.588303 6.223342 6.566676 7.935355 35 H 6.005842 7.061417 9.143267 8.881443 9.916285 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831824 3.483581 1.081864 2.240861 2.943643 38 H 6.202554 4.841418 2.712797 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477440 3.778543 4.072690 2.667574 2.149547 42 H 2.693317 3.888081 6.087806 5.899804 7.096050 43 H 2.770718 3.486266 5.205683 5.384642 6.699867 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487113 13.738608 13.958706 12.959224 11.629334 33 H 9.506985 10.858691 11.417687 10.729376 9.360745 34 H 8.931431 10.213111 10.598294 9.781511 8.437790 35 H 11.154290 12.180988 12.101142 10.975354 9.830815 36 H 6.252443 7.325324 7.314283 6.223414 4.923615 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300023 9.451078 9.560136 8.541038 7.253112 43 H 7.708934 8.959673 9.316905 8.507565 7.182068 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836390 4.164470 0.000000 34 H 11.984581 5.223718 3.852472 0.000000 35 H 13.308262 6.126478 7.329375 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821533 37 H 6.598421 10.681200 7.211779 6.970734 10.070356 38 H 4.576424 12.486597 9.235738 8.839571 11.427271 39 H 2.672291 14.623026 11.574789 11.020963 13.143185 40 H 2.674147 13.303381 11.360114 10.304225 11.102499 41 H 4.593617 10.882896 8.934952 7.896131 8.979044 42 H 10.883979 4.586868 3.829267 4.541590 6.136185 43 H 10.691767 5.131900 2.758222 4.519607 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607657 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548048 6.333962 4.960918 4.306063 0.000000 41 H 4.115067 4.805245 4.303163 4.959302 2.478216 42 H 2.668477 7.061656 8.473454 10.384588 8.879152 43 H 3.314865 6.033461 7.671579 9.781977 9.039487 41 42 43 41 H 0.000000 42 H 6.513079 0.000000 43 H 6.669575 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474375049 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1129. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2478 1706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2017. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2988 859. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 1 cycles NFock= 1 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 0.000000181 0.000000073 0.000000155 2 9 -0.000001519 -0.000000395 0.000000734 3 9 -0.000000506 -0.000000188 -0.000000425 4 8 -0.000000516 -0.000000162 -0.000000010 5 1 -0.000000641 -0.000000175 0.000000264 6 7 -0.000001489 -0.000000500 -0.000000751 7 7 -0.000001256 -0.000000488 -0.000000781 8 7 -0.000000971 -0.000000330 -0.000000688 9 7 0.000000518 0.000000251 0.000000045 10 7 0.000002592 0.000000824 0.000000491 11 6 -0.000001534 -0.000000578 -0.000000836 12 6 -0.000001160 -0.000000367 -0.000000605 13 6 -0.000000590 -0.000000258 -0.000000669 14 6 -0.000000460 -0.000000119 -0.000000253 15 6 -0.000000790 -0.000000242 -0.000000007 16 6 -0.000001040 -0.000000307 0.000000294 17 6 -0.000001258 -0.000000276 0.000000441 18 6 -0.000001163 -0.000000220 0.000000399 19 6 -0.000001039 -0.000000620 -0.000000020 20 6 -0.000000831 -0.000000120 -0.000000191 21 6 -0.000000104 -0.000000044 -0.000000187 22 6 0.000000164 -0.000000011 0.000000091 23 6 0.000000631 0.000000181 0.000000292 24 6 0.000000760 0.000000209 0.000000229 25 6 0.000001153 0.000000416 0.000000273 26 6 0.000001366 0.000000453 0.000000452 27 6 0.000001739 0.000000634 0.000000467 28 6 0.000001892 0.000000591 0.000000407 29 6 0.000001672 0.000000497 0.000000295 30 6 0.000001307 0.000000436 0.000000207 31 6 0.000002264 0.000000734 0.000000431 32 1 -0.000001795 -0.000000634 -0.000000914 33 1 -0.000001019 -0.000000382 -0.000000515 34 1 -0.000001072 -0.000000292 0.000000388 35 1 -0.000001399 -0.000000409 0.000000500 36 1 -0.000000058 0.000000001 -0.000000222 37 1 0.000000773 0.000000256 0.000000426 38 1 0.000001337 0.000000440 0.000000446 39 1 0.000001981 0.000000667 0.000000548 40 1 0.000001729 0.000000545 0.000000207 41 1 0.000001078 0.000000329 0.000000102 42 1 -0.000000526 -0.000000225 -0.000000782 43 1 -0.000000404 -0.000000195 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002592 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000061 Search for a local minimum. Step number 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 40 Trust test= 0.00D+00 RLast= 5.08D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00059 0.00285 0.00482 0.00510 0.00688 Eigenvalues --- 0.01166 0.01510 0.01555 0.01708 0.01797 Eigenvalues --- 0.01823 0.01846 0.01930 0.02069 0.02075 Eigenvalues --- 0.02087 0.02126 0.02138 0.02143 0.02179 Eigenvalues --- 0.02186 0.02197 0.02210 0.02218 0.02337 Eigenvalues --- 0.02354 0.02397 0.02429 0.02468 0.02507 Eigenvalues --- 0.02536 0.03793 0.04687 0.04935 0.05476 Eigenvalues --- 0.05565 0.06262 0.06672 0.07185 0.07334 Eigenvalues --- 0.07620 0.08495 0.09353 0.11401 0.12719 Eigenvalues --- 0.14897 0.15525 0.15836 0.15916 0.15989 Eigenvalues --- 0.16000 0.16008 0.16031 0.16036 0.16106 Eigenvalues --- 0.16150 0.16277 0.18915 0.21338 0.22056 Eigenvalues --- 0.22619 0.23016 0.23270 0.23762 0.23811 Eigenvalues --- 0.23850 0.23913 0.24210 0.24870 0.25031 Eigenvalues --- 0.25122 0.25390 0.25649 0.25861 0.26531 Eigenvalues --- 0.27586 0.28642 0.32146 0.33578 0.34363 Eigenvalues --- 0.34454 0.34820 0.34983 0.35252 0.35330 Eigenvalues --- 0.35366 0.35394 0.35446 0.35538 0.35809 Eigenvalues --- 0.35868 0.35972 0.36400 0.37036 0.40239 Eigenvalues --- 0.40698 0.40812 0.41246 0.41930 0.42504 Eigenvalues --- 0.43188 0.44437 0.45364 0.45897 0.46066 Eigenvalues --- 0.46651 0.46671 0.46923 0.47501 0.48742 Eigenvalues --- 0.49449 0.50980 0.51668 0.52414 0.52576 Eigenvalues --- 0.53841 0.54348 0.54471 0.56246 0.57640 Eigenvalues --- 0.59922 0.66245 1.27053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.02385063D-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: 0.11499 0.88501 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 -0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 -0.00000 0.00000 0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 -0.00000 0.00000 0.00000 1.82650 R6 2.65761 0.00000 -0.00000 0.00000 0.00000 2.65761 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 -0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 -0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 0.00000 2.53604 R14 2.52435 0.00000 -0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 0.00000 -0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 -0.00000 0.00000 0.00000 2.79261 R23 2.64215 -0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 -0.00000 0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 -0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 -0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 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0.00000 -0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 -0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 0.00000 -0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 -0.00000 0.00000 0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 -0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 -0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 -0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 -0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 -0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 -0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 -0.00000 0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.338116D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200605 5.357296 7.722657 2 9 0 -0.349914 7.417950 1.469606 3 9 0 2.952298 10.149496 4.814116 4 8 0 2.729740 5.925648 5.047759 5 1 0 1.785130 5.732435 4.980047 6 7 0 5.158140 6.088281 1.631983 7 7 0 4.906017 8.150115 2.525589 8 7 0 4.745843 7.199221 3.471113 9 7 0 1.882674 7.727844 8.746253 10 7 0 -0.105228 9.146648 15.942549 11 6 0 5.151700 7.433663 1.444593 12 6 0 4.894491 5.980069 2.920979 13 6 0 4.414072 7.549002 4.828427 14 6 0 2.914217 7.317103 5.135081 15 6 0 2.014235 8.094531 4.123089 16 6 0 1.193726 7.391112 3.236050 17 6 0 0.433834 8.105581 2.322582 18 6 0 0.417230 9.501103 2.306404 19 6 0 1.256598 10.199062 3.160033 20 6 0 2.045119 9.486322 4.023919 21 6 0 2.562530 7.842268 6.470885 22 6 0 2.206051 7.121808 7.593365 23 6 0 1.769413 5.504773 9.340495 24 6 0 1.643081 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070102 6.427765 12.128686 27 6 0 0.716148 6.893108 13.384920 28 6 0 0.558539 8.268833 13.596119 29 6 0 0.758857 9.171484 12.542727 30 6 0 1.112060 8.695795 11.291388 31 6 0 0.192532 8.752922 14.890562 32 1 0 5.339634 7.900382 0.486930 33 1 0 4.803694 5.067493 3.491979 34 1 0 1.168353 6.308364 3.198592 35 1 0 -0.298579 9.996204 1.649603 36 1 0 2.576515 8.920320 6.595971 37 1 0 1.619100 4.621715 9.947163 38 1 0 1.191609 5.359518 11.987062 39 1 0 0.562556 6.197425 14.202336 40 1 0 0.636452 10.235970 12.710065 41 1 0 1.268403 9.385568 10.469750 42 1 0 4.668002 8.597187 4.970537 43 1 0 4.998702 6.932087 5.515107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060601 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441009 4.571678 0.966543 0.000000 6 N 6.810115 5.668602 5.611165 4.194175 4.765854 7 N 6.490656 5.410728 3.612741 4.005718 4.648600 8 N 5.286450 5.479107 3.704670 2.858754 3.632378 9 N 2.601601 7.617747 4.740274 4.200511 4.263272 10 N 9.340379 14.577872 11.584309 11.709327 11.636441 11 C 7.241157 5.501694 4.854565 4.595956 5.169856 12 C 5.540846 5.628301 4.973951 3.035177 3.737540 13 C 4.252009 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617725 2.362279 2.463943 2.523165 16 C 5.027908 2.346032 3.632018 2.790917 2.478405 17 C 6.311527 1.347095 4.089987 4.177306 3.810504 18 C 7.048927 2.372398 3.624307 5.064249 4.818960 19 C 6.719478 3.629464 2.369356 4.898543 4.852067 20 C 5.545602 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803031 2.867072 2.393048 2.697841 22 C 1.769251 6.642370 4.177081 2.860971 2.989476 23 C 1.680796 8.372734 6.592479 4.418930 4.366416 24 C 2.560246 8.511947 6.059133 4.890757 4.877706 25 C 3.989369 9.735124 7.067090 6.350120 6.313192 26 C 4.673011 10.798745 8.420029 7.290133 7.217880 27 C 6.051739 11.974416 9.437325 8.631267 8.551712 28 C 6.758031 12.190226 9.294653 9.125738 9.065018 29 C 6.313457 11.265801 8.093153 8.402046 8.371047 30 C 5.006630 10.011876 6.888743 7.019509 7.004824 31 C 8.181778 13.498090 10.540469 10.550434 10.482272 32 H 8.287131 5.793907 5.429772 5.613580 6.125569 33 H 4.975811 6.014509 5.567986 2.730964 3.430484 34 H 4.736796 2.554547 4.532843 2.450270 1.971215 35 H 8.040359 2.585040 4.539365 6.106358 5.797709 36 H 3.755778 6.091036 2.197065 3.374685 3.660617 37 H 2.414053 9.141384 7.660414 5.190175 5.092495 38 H 4.382148 10.827294 8.803128 7.130236 7.041988 39 H 6.736116 12.823599 10.462715 9.411526 9.314586 40 H 7.149983 11.630222 8.229012 9.037237 9.019671 41 H 4.964121 9.353772 5.950234 6.595797 6.614320 42 H 4.915191 6.231099 2.319002 3.301506 4.064215 43 H 3.896484 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025304 0.000000 10 N 15.551494 14.356897 13.522651 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516454 12 C 1.320126 2.205802 1.345761 6.786721 14.303345 13 C 3.592297 2.430310 1.440389 4.667904 12.103729 14 C 4.337844 3.386831 2.477406 3.778010 11.369505 15 C 4.484951 3.304164 2.947598 4.639550 12.053992 16 C 4.470680 3.855120 3.565055 5.563307 12.892801 17 C 5.183194 4.477011 4.553464 6.595861 13.670330 18 C 5.880343 4.692805 5.039057 6.838394 13.650754 19 C 5.869880 4.233080 4.612011 6.140419 12.897863 20 C 5.192200 3.495022 3.581946 5.041734 12.115821 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833488 4.842468 1.342015 8.896677 23 C 8.440682 7.954814 6.795582 2.303909 7.769469 24 C 8.856840 8.010769 6.990409 1.335829 6.853888 25 C 10.279968 9.321067 8.355242 2.435633 5.383617 26 C 11.269787 10.483330 9.437150 3.713668 4.829004 27 C 12.590098 11.707268 10.705873 4.855388 3.506361 28 C 13.001988 11.894171 11.008785 5.056402 2.591694 29 C 12.161586 10.889683 10.103468 4.214294 3.507998 30 C 10.792312 9.567189 8.752190 2.829927 4.828909 31 C 14.406509 13.246617 12.391547 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433985 33 H 2.151099 3.232173 2.132615 6.573981 13.991202 34 H 4.291981 4.220795 3.696800 5.770764 13.118167 35 H 6.711777 5.591352 6.048736 7.763103 14.319478 36 H 6.271078 4.752663 4.175273 2.554825 9.726330 37 H 9.155208 8.850604 7.639325 3.340612 7.706685 38 H 11.112701 10.540575 9.409489 4.073006 5.627612 39 H 13.384509 12.610514 11.561256 5.818396 3.488867 40 H 12.663842 11.238484 10.557801 4.853407 3.490798 41 H 10.203347 8.824300 8.115025 2.468971 5.647608 42 H 4.204853 2.496857 2.051497 4.771776 11.977925 43 H 3.976944 3.229459 2.076828 4.558856 11.818880 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177891 3.769866 2.560141 1.561567 0.000000 16 C 4.344731 3.973157 3.596001 2.563570 1.398167 17 C 4.845679 4.977283 4.736173 3.831991 2.395750 18 C 5.237579 5.728983 5.113320 4.359612 2.798073 19 C 5.075627 5.575958 4.447021 3.867067 2.435270 20 C 4.529589 4.650721 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492364 1.477787 2.424131 22 C 6.825064 5.510214 3.564090 2.565697 3.609127 23 C 8.803736 7.155571 5.615323 4.720236 5.829933 24 C 9.012398 7.591634 5.669796 4.785901 5.750682 25 C 10.377491 9.017229 6.990698 6.156732 7.027687 26 C 11.481338 9.980393 8.107595 7.287125 8.231591 27 C 12.749028 11.304257 9.344432 8.548164 9.429208 28 C 13.017459 11.747235 9.604984 8.834262 9.585809 29 C 12.061745 10.948362 8.689274 7.934578 8.580566 30 C 10.717791 9.578397 7.347672 6.561149 7.249825 31 C 14.391938 13.155532 10.978041 10.229298 10.940318 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845310 3.366104 4.164413 34 H 4.495539 3.750860 3.837999 2.795637 2.181880 35 H 6.026125 6.686831 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627046 7.870233 6.525514 5.665560 6.792379 38 H 11.451116 9.812760 8.150102 7.331381 8.366545 39 H 13.614277 12.086435 10.224046 9.433933 10.358456 40 H 12.455972 11.492161 9.143874 8.431392 8.956573 41 H 10.017155 9.040457 6.715112 5.953650 6.519444 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541374 4.670022 4.969603 4.268686 2.993037 22 C 4.481465 5.647098 6.067362 5.479543 4.284597 23 C 6.415134 7.602571 8.202286 7.778010 6.647912 24 C 6.527367 7.605180 7.972878 7.379809 6.293848 25 C 7.833040 8.820722 9.069374 8.415777 7.410311 26 C 8.945518 9.968931 10.312559 9.731095 8.717378 27 C 10.172298 11.132166 11.385276 10.759634 9.804043 28 C 10.416569 11.275409 11.357647 10.636023 9.763157 29 C 9.485414 10.280718 10.247326 9.451911 8.621119 30 C 8.160720 9.013758 9.047721 8.270408 7.369644 31 C 11.776441 12.586953 12.608382 11.867134 11.047800 32 H 5.000557 5.242004 5.486607 5.394496 5.087172 33 H 4.300764 5.449142 6.348508 6.247006 5.236291 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686670 37 H 7.272519 8.466192 9.145169 8.792232 7.676634 38 H 8.983740 10.075577 10.557818 10.066869 9.009475 39 H 11.049104 12.032713 12.347008 11.765511 10.798843 40 H 9.907610 10.605631 10.431886 9.570217 8.831503 41 H 7.503989 8.289223 8.208414 7.354854 6.493241 42 H 4.066160 5.018119 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470535 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805571 9.842309 10.005823 11.351614 33 H 4.647158 5.271558 6.603273 7.213126 8.658096 34 H 3.873563 4.588304 6.223343 6.566677 7.935357 35 H 6.005842 7.061418 9.143269 8.881446 9.916287 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202554 4.841418 2.712798 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477439 3.778543 4.072690 2.667574 2.149547 42 H 2.693317 3.888081 6.087806 5.899804 7.096050 43 H 2.770717 3.486266 5.205682 5.384641 6.699865 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487113 13.738608 13.958706 12.959223 11.629333 33 H 9.506985 10.858691 11.417687 10.729375 9.360744 34 H 8.931432 10.213113 10.598296 9.781513 8.437792 35 H 11.154292 12.180991 12.101145 10.975358 9.830818 36 H 6.252443 7.325324 7.314283 6.223413 4.923615 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300023 9.451078 9.560135 8.541036 7.253110 43 H 7.708934 8.959672 9.316904 8.507563 7.182066 31 32 33 34 35 31 C 0.000000 32 H 15.319402 0.000000 33 H 12.836389 4.164470 0.000000 34 H 11.984583 5.223717 3.852472 0.000000 35 H 13.308265 6.126477 7.329375 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821533 37 H 6.598421 10.681200 7.211779 6.970736 10.070359 38 H 4.576424 12.486598 9.235739 8.839573 11.427273 39 H 2.672291 14.623026 11.574789 11.020965 13.143188 40 H 2.674147 13.303380 11.360113 10.304228 11.102504 41 H 4.593617 10.882895 8.934951 7.896134 8.979048 42 H 10.883978 4.586868 3.829267 4.541590 6.136185 43 H 10.691766 5.131900 2.758222 4.519607 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607657 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548047 6.333962 4.960918 4.306063 0.000000 41 H 4.115067 4.805245 4.303163 4.959302 2.478216 42 H 2.668477 7.061656 8.473454 10.384588 8.879149 43 H 3.314865 6.033460 7.671579 9.781976 9.039484 41 42 43 41 H 0.000000 42 H 6.513076 0.000000 43 H 6.669572 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473708033 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000001 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 941 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1235 283. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 1 cycles NFock= 1 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 0.000000153 0.000000062 0.000000236 2 9 -0.000001566 -0.000000405 0.000000727 3 9 -0.000000506 -0.000000206 -0.000000454 4 8 -0.000000596 -0.000000175 -0.000000010 5 1 -0.000000563 -0.000000146 0.000000258 6 7 -0.000001560 -0.000000539 -0.000000697 7 7 -0.000001182 -0.000000403 -0.000000836 8 7 -0.000000951 -0.000000387 -0.000000707 9 7 0.000000536 0.000000058 0.000000121 10 7 0.000002526 0.000000818 0.000000477 11 6 -0.000001561 -0.000000548 -0.000000801 12 6 -0.000001163 -0.000000433 -0.000000636 13 6 -0.000000570 -0.000000222 -0.000000589 14 6 -0.000000543 -0.000000208 -0.000000185 15 6 -0.000000712 -0.000000291 0.000000035 16 6 -0.000001041 -0.000000275 0.000000283 17 6 -0.000001284 -0.000000439 0.000000456 18 6 -0.000001341 -0.000000528 0.000000250 19 6 -0.000000930 0.000000146 0.000000058 20 6 -0.000000693 -0.000000415 -0.000000076 21 6 -0.000000125 -0.000000059 -0.000000061 22 6 0.000000197 0.000000125 -0.000000014 23 6 0.000000628 0.000000239 0.000000238 24 6 0.000000773 0.000000345 0.000000160 25 6 0.000001176 0.000000356 0.000000273 26 6 0.000001499 0.000000512 0.000000346 27 6 0.000001843 0.000000505 0.000000448 28 6 0.000001902 0.000000605 0.000000334 29 6 0.000001587 0.000000568 0.000000182 30 6 0.000001234 0.000000346 0.000000180 31 6 0.000002264 0.000000789 0.000000593 32 1 -0.000001800 -0.000000632 -0.000000918 33 1 -0.000001024 -0.000000351 -0.000000531 34 1 -0.000001080 -0.000000286 0.000000393 35 1 -0.000001434 -0.000000360 0.000000473 36 1 -0.000000045 -0.000000067 -0.000000233 37 1 0.000000774 0.000000301 0.000000383 38 1 0.000001384 0.000000476 0.000000481 39 1 0.000002017 0.000000666 0.000000594 40 1 0.000001668 0.000000542 0.000000211 41 1 0.000001026 0.000000329 0.000000108 42 1 -0.000000515 -0.000000228 -0.000000798 43 1 -0.000000404 -0.000000187 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002526 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000066 Search for a local minimum. Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 41 DE= 3.18D-12 DEPred=-2.34D-12 R=-1.36D+00 Trust test=-1.36D+00 RLast= 5.71D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00061 0.00277 0.00451 0.00513 0.00663 Eigenvalues --- 0.01163 0.01491 0.01579 0.01700 0.01791 Eigenvalues --- 0.01824 0.01904 0.01939 0.02058 0.02077 Eigenvalues --- 0.02082 0.02123 0.02139 0.02143 0.02180 Eigenvalues --- 0.02187 0.02199 0.02210 0.02218 0.02291 Eigenvalues --- 0.02344 0.02396 0.02464 0.02495 0.02522 Eigenvalues --- 0.02558 0.03829 0.04700 0.04933 0.05426 Eigenvalues --- 0.05564 0.06254 0.06670 0.07123 0.07349 Eigenvalues --- 0.07609 0.08495 0.09361 0.11324 0.12693 Eigenvalues --- 0.14628 0.15511 0.15861 0.15896 0.15987 Eigenvalues --- 0.15997 0.16007 0.16030 0.16036 0.16093 Eigenvalues --- 0.16156 0.16379 0.18809 0.21446 0.22056 Eigenvalues --- 0.22695 0.23012 0.23170 0.23745 0.23794 Eigenvalues --- 0.23872 0.23936 0.24200 0.24883 0.25025 Eigenvalues --- 0.25143 0.25378 0.25658 0.25854 0.26493 Eigenvalues --- 0.27557 0.28619 0.32106 0.33258 0.34364 Eigenvalues --- 0.34453 0.34831 0.34979 0.35258 0.35332 Eigenvalues --- 0.35366 0.35391 0.35446 0.35534 0.35810 Eigenvalues --- 0.35871 0.35915 0.36386 0.37096 0.40253 Eigenvalues --- 0.40620 0.40858 0.41307 0.41927 0.42502 Eigenvalues --- 0.43190 0.44172 0.45151 0.45761 0.45996 Eigenvalues --- 0.46622 0.46668 0.46956 0.47497 0.48717 Eigenvalues --- 0.49498 0.50746 0.51714 0.52409 0.52571 Eigenvalues --- 0.53882 0.54268 0.54461 0.56231 0.57530 Eigenvalues --- 0.59929 0.65992 1.26976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-9.13289258D-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: 0.66877 0.33123 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 -0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 -0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 -0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 -0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 -0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 -0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 -0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 -0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 -0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 0.00000 0.00000 2.95093 R22 2.79261 -0.00000 -0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 -0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 -0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 -0.00000 -0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 -0.00000 0.00000 0.00000 2.77891 R36 2.64727 -0.00000 -0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 -0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 -0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 0.00000 -0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 -0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 0.00000 -0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 -0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 -0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 0.00000 -0.00000 0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 -0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 0.00000 -0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 -0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 0.00000 -0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 -0.00000 -0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 -0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 -0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 -0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 -0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 -0.00000 -0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 -0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 -0.00000 0.00000 0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 -0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 0.00000 0.00000 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0.07026 D59 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D60 -0.05385 0.00000 0.00000 -0.00000 -0.00000 -0.05385 D61 0.05274 -0.00000 -0.00000 0.00000 0.00000 0.05274 D62 -3.13896 -0.00000 -0.00000 -0.00000 -0.00000 -3.13896 D63 -3.10807 -0.00000 -0.00000 -0.00000 -0.00000 -3.10808 D64 0.08496 -0.00000 -0.00000 0.00000 0.00000 0.08496 D65 0.08437 -0.00000 -0.00000 0.00000 0.00000 0.08437 D66 -3.00578 -0.00000 -0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 -0.00000 0.00000 -0.00000 -0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 -0.00000 -0.00000 3.05113 D69 3.06302 0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 0.00000 -0.00000 0.00000 0.00000 -0.04059 D71 0.08270 0.00000 0.00000 0.00001 0.00001 0.08270 D72 -3.11815 0.00000 0.00000 0.00001 0.00001 -3.11814 D73 -3.06582 0.00000 0.00000 0.00000 0.00000 -3.06582 D74 0.01652 0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00314 -0.00000 -0.00000 -0.00000 -0.00000 0.00314 D76 3.13500 -0.00000 -0.00000 -0.00000 -0.00000 3.13500 D77 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.196768D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200623 5.357295 7.722659 2 9 0 -0.349955 7.417954 1.469667 3 9 0 2.952332 10.149490 4.814110 4 8 0 2.729765 5.925644 5.047763 5 1 0 1.785154 5.732431 4.980051 6 7 0 5.158123 6.088281 1.631957 7 7 0 4.906015 8.150114 2.525571 8 7 0 4.745849 7.199218 3.471094 9 7 0 1.882699 7.727844 8.746254 10 7 0 -0.105281 9.146652 15.942529 11 6 0 5.151684 7.433664 1.444570 12 6 0 4.894489 5.980068 2.920957 13 6 0 4.414094 7.548998 4.828412 14 6 0 2.914243 7.317099 5.135083 15 6 0 2.014247 8.094528 4.123103 16 6 0 1.193718 7.391111 3.236081 17 6 0 0.433813 8.105583 2.322625 18 6 0 0.417216 9.501105 2.306445 19 6 0 1.256603 10.199062 3.160057 20 6 0 2.045136 9.486319 4.023930 21 6 0 2.562565 7.842265 6.470888 22 6 0 2.206079 7.121807 7.593368 23 6 0 1.769421 5.504774 9.340494 24 6 0 1.643094 6.851461 9.725530 25 6 0 1.270722 7.321069 11.068394 26 6 0 1.070095 6.427768 12.128680 27 6 0 0.716128 6.893112 13.384910 28 6 0 0.558515 8.268836 13.596107 29 6 0 0.758843 9.171487 12.542716 30 6 0 1.112060 8.695797 11.291381 31 6 0 0.192493 8.752926 14.890545 32 1 0 5.339607 7.900384 0.486906 33 1 0 4.803696 5.067490 3.491956 34 1 0 1.168338 6.308364 3.198625 35 1 0 -0.298604 9.996208 1.649658 36 1 0 2.576558 8.920317 6.595975 37 1 0 1.619099 4.621717 9.947161 38 1 0 1.191604 5.359521 11.987058 39 1 0 0.562528 6.197429 14.202325 40 1 0 0.636435 10.235973 12.710052 41 1 0 1.268410 9.385570 10.469744 42 1 0 4.668025 8.597182 4.970521 43 1 0 4.998731 6.932081 5.515086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060572 0.000000 3 F 5.655958 5.436147 0.000000 4 O 2.785334 4.951205 4.236154 0.000000 5 H 2.799150 4.441000 4.571679 0.966543 0.000000 6 N 6.810125 5.668624 5.611152 4.194175 4.765845 7 N 6.490664 5.410750 3.612727 4.005719 4.648595 8 N 5.286461 5.479122 3.704659 2.858754 3.632373 9 N 2.601601 7.617710 4.740278 4.200510 4.263271 10 N 9.340378 14.577791 11.584316 11.709325 11.636433 11 C 7.241165 5.501719 4.854551 4.595956 5.169849 12 C 5.540858 5.628317 4.973940 3.035176 3.737533 13 C 4.252021 5.830481 2.983205 2.349544 3.199099 14 C 3.323497 4.909220 2.850774 1.406344 1.951934 15 C 4.525924 3.617724 2.362279 2.463944 2.523162 16 C 5.027888 2.346032 3.632018 2.790918 2.478397 17 C 6.311503 1.347095 4.089987 4.177308 3.810497 18 C 7.048906 2.372398 3.624307 5.064250 4.818955 19 C 6.719466 3.629464 2.369356 4.898545 4.852065 20 C 5.545595 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803020 2.867075 2.393048 2.697845 22 C 1.769250 6.642344 4.177084 2.860971 2.989476 23 C 1.680796 8.372691 6.592482 4.418929 4.366411 24 C 2.560246 8.511900 6.059137 4.890757 4.877703 25 C 3.989368 9.735068 7.067095 6.350119 6.313187 26 C 4.673010 10.798684 8.420034 7.290132 7.217874 27 C 6.051738 11.974348 9.437331 8.631266 8.551705 28 C 6.758030 12.190155 9.294659 9.125736 9.065011 29 C 6.313457 11.265733 8.093160 8.402045 8.371041 30 C 5.006630 10.011816 6.888749 7.019508 7.004819 31 C 8.181777 13.498014 10.540476 10.550433 10.482264 32 H 8.287138 5.793935 5.429757 5.613581 6.125562 33 H 4.975825 6.014520 5.567976 2.730962 3.430476 34 H 4.736774 2.554545 4.532844 2.450273 1.971202 35 H 8.040336 2.585040 4.539365 6.106359 5.797703 36 H 3.755778 6.091027 2.197070 3.374685 3.660621 37 H 2.414053 9.141336 7.660417 5.190174 5.092488 38 H 4.382147 10.827237 8.803132 7.130235 7.041982 39 H 6.736115 12.823529 10.462721 9.411525 9.314579 40 H 7.149983 11.630153 8.229019 9.037236 9.019665 41 H 4.964121 9.353717 5.950241 6.595796 6.614317 42 H 4.915202 6.231107 2.318993 3.301506 4.064215 43 H 3.896504 6.723833 3.876962 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001862 6.929333 6.025313 0.000000 10 N 15.551511 14.356913 13.522671 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005461 15.516469 12 C 1.320126 2.205803 1.345761 6.786729 14.303366 13 C 3.592297 2.430310 1.440389 4.667915 12.103752 14 C 4.337843 3.386831 2.477405 3.778009 11.369506 15 C 4.484951 3.304167 2.947600 4.639536 12.053970 16 C 4.470692 3.855134 3.565065 5.563281 12.892755 17 C 5.183207 4.477026 4.553475 6.595830 13.670268 18 C 5.880349 4.692815 5.039063 6.838365 13.650693 19 C 5.869878 4.233081 4.612011 6.140400 12.897825 20 C 5.192194 3.495018 3.581942 5.041723 12.115802 21 C 5.764428 4.599137 3.765502 2.377520 9.926268 22 C 6.732099 5.833493 4.842475 1.342015 8.896678 23 C 8.440695 7.954825 6.795596 2.303909 7.769468 24 C 8.856850 8.010778 6.990422 1.335829 6.853888 25 C 10.279979 9.321078 8.355257 2.435634 5.383617 26 C 11.269801 10.483343 9.437166 3.713668 4.829004 27 C 12.590114 11.707282 10.705891 4.855388 3.506361 28 C 13.002003 11.894185 11.008803 5.056402 2.591694 29 C 12.161599 10.889694 10.103484 4.214295 3.507998 30 C 10.792323 9.567200 8.752204 2.829927 4.828909 31 C 14.406525 13.246632 12.391566 6.454448 1.162050 32 H 2.151231 2.099171 3.122429 8.955268 16.433997 33 H 2.151099 3.232173 2.132615 6.573991 13.991225 34 H 4.292001 4.220815 3.696816 5.770739 13.118119 35 H 6.711786 5.591363 6.048742 7.763069 14.319402 36 H 6.271075 4.752660 4.175271 2.554825 9.726333 37 H 9.155223 8.850616 7.639340 3.340612 7.706683 38 H 11.112716 10.540588 9.409505 4.073005 5.627612 39 H 13.384527 12.610530 11.561275 5.818396 3.488867 40 H 12.663853 11.238495 10.557817 4.853408 3.490798 41 H 10.203355 8.824308 8.115037 2.468972 5.647608 42 H 4.204853 2.496856 2.051497 4.771788 11.977952 43 H 3.976945 3.229458 2.076828 4.558876 11.818918 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317362 3.257511 1.548346 0.000000 15 C 4.177893 3.769866 2.560142 1.561567 0.000000 16 C 4.344746 3.973166 3.596007 2.563570 1.398167 17 C 4.845695 4.977293 4.736179 3.831991 2.395749 18 C 5.237588 5.728988 5.113323 4.359612 2.798073 19 C 5.075626 5.575957 4.447021 3.867068 2.435271 20 C 4.529584 4.650716 3.164232 2.587572 1.395662 21 C 5.668718 4.637635 2.492366 1.477787 2.424126 22 C 6.825068 5.510221 3.564099 2.565697 3.609117 23 C 8.803746 7.155586 5.615339 4.720236 5.829918 24 C 9.012406 7.591647 5.669811 4.785901 5.750666 25 C 10.377501 9.017244 6.990715 6.156732 7.027669 26 C 11.481350 9.980410 8.107613 7.287125 8.231572 27 C 12.749042 11.304276 9.344452 8.548165 9.429188 28 C 13.017472 11.747253 9.605005 8.834262 9.585789 29 C 12.061755 10.948378 8.689293 7.934579 8.580546 30 C 10.717800 9.578411 7.347690 6.561150 7.249806 31 C 14.391952 13.155552 10.978063 10.229299 10.940296 32 H 1.081787 3.132148 4.452946 5.275241 4.931292 33 H 3.148279 1.080315 2.845310 3.366101 4.164412 34 H 4.495560 3.750877 3.838009 2.795639 2.181881 35 H 6.026137 6.686837 6.188928 5.445016 3.883761 36 H 5.947973 5.246296 2.895053 2.195119 2.667062 37 H 9.627058 7.870250 6.525531 5.665560 6.792364 38 H 11.451129 9.812778 8.150120 7.331381 8.366528 39 H 13.614292 12.086455 10.224066 9.433934 10.358436 40 H 12.455982 11.492177 9.143893 8.431393 8.956553 41 H 10.017161 9.040469 6.715128 5.953650 6.519426 42 H 3.744333 3.331859 1.087827 2.177487 2.830781 43 H 4.104154 2.765267 1.092661 2.153540 3.492284 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809684 2.400194 1.385773 0.000000 20 C 2.394894 2.719786 2.366452 1.369695 0.000000 21 C 3.541365 4.670012 4.969594 4.268681 2.993034 22 C 4.481445 5.647076 6.067342 5.479530 4.284590 23 C 6.415105 7.602536 8.202254 7.777990 6.647901 24 C 6.527336 7.605142 7.972842 7.379786 6.293835 25 C 7.833005 8.820677 9.069331 8.415749 7.410296 26 C 8.945482 9.968883 10.312514 9.731066 8.717363 27 C 10.172258 11.132113 11.385226 10.759602 9.804027 28 C 10.416527 11.275353 11.357593 10.635988 9.763139 29 C 9.485374 10.280664 10.247273 9.451877 8.621102 30 C 8.160683 9.013710 9.047674 8.270377 7.369628 31 C 11.776397 12.586894 12.608324 11.867097 11.047781 32 H 5.000572 5.242022 5.486617 5.394496 5.087167 33 H 4.300771 5.449148 6.348510 6.247004 5.236287 34 H 1.083692 2.130000 3.399084 3.891890 3.398427 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942031 4.849399 4.837369 3.896537 2.686668 37 H 7.272489 8.466154 9.145135 8.792210 7.676622 38 H 8.983705 10.075532 10.557777 10.066843 9.009461 39 H 11.049063 12.032659 12.346957 11.765479 10.798827 40 H 9.907569 10.605576 10.431832 9.570182 8.831485 41 H 7.503955 8.289178 8.208370 7.354824 6.493225 42 H 4.066166 5.018125 5.097427 4.181101 2.926798 43 H 4.459002 5.692749 6.155123 5.497531 4.179881 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470536 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218997 5.984498 4.403885 3.775190 2.420118 28 C 7.413968 6.329536 5.216951 4.262233 2.791923 29 C 6.472043 5.549030 4.971949 3.755124 2.420680 30 C 5.105843 4.165289 3.797462 2.476987 1.401704 31 C 8.794155 7.743634 6.621197 5.691853 4.221568 32 H 6.597226 7.805574 9.842317 10.005830 11.351621 33 H 4.647159 5.271566 6.603290 7.213141 8.658114 34 H 3.873555 4.588285 6.223312 6.566646 7.935320 35 H 6.005832 7.061395 9.143231 8.881404 9.916236 36 H 1.085375 2.089662 4.455311 3.865958 4.925985 37 H 4.831825 3.483581 1.081864 2.240861 2.943643 38 H 6.202554 4.841417 2.712797 2.746677 2.167458 39 H 8.153573 6.872703 5.057050 4.651567 3.403768 40 H 6.954637 6.192113 5.917923 4.623381 3.405000 41 H 4.477441 3.778543 4.072689 2.667574 2.149547 42 H 2.693319 3.888089 6.087821 5.899819 7.096068 43 H 2.770722 3.486282 5.205709 5.384667 6.699895 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487123 13.738619 13.958716 12.959231 11.629339 33 H 9.507005 10.858713 11.417708 10.729394 9.360760 34 H 8.931393 10.213071 10.598253 9.781472 8.437755 35 H 11.154237 12.180929 12.101079 10.975294 9.830762 36 H 6.252444 7.325326 7.314285 6.223416 4.923617 37 H 2.884832 4.218141 5.266985 5.308235 4.319971 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300043 9.451100 9.560158 8.541058 7.253130 43 H 7.708965 8.959706 9.316938 8.507595 7.182096 31 32 33 34 35 31 C 0.000000 32 H 15.319413 0.000000 33 H 12.836412 4.164470 0.000000 34 H 11.984537 5.223738 3.852485 0.000000 35 H 13.308194 6.126491 7.329378 4.260448 0.000000 36 H 8.632014 6.781993 5.425804 4.510806 5.821525 37 H 6.598420 10.681211 7.211799 6.970702 10.070317 38 H 4.576424 12.486609 9.235759 8.839535 11.427223 39 H 2.672291 14.623039 11.574812 11.020922 13.143125 40 H 2.674147 13.303387 11.360131 10.304187 11.102437 41 H 4.593617 10.882899 8.934965 7.896099 8.978994 42 H 10.884003 4.586867 3.829267 4.541599 6.136189 43 H 10.691802 5.131900 2.758223 4.519616 7.238243 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607657 2.210947 0.000000 39 H 8.326283 4.658931 2.450558 0.000000 40 H 6.548050 6.333961 4.960918 4.306063 0.000000 41 H 4.115070 4.805245 4.303163 4.959302 2.478216 42 H 2.668474 7.061673 8.473473 10.384611 8.879172 43 H 3.314865 6.033489 7.671609 9.782011 9.039517 41 42 43 41 H 0.000000 42 H 6.513094 0.000000 43 H 6.669599 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167513 0.0585083 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6478717315 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000009 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2518. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2518. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3341 2671. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000162 0.000000086 0.000000178 2 9 -0.000001509 -0.000000402 0.000000696 3 9 -0.000000534 -0.000000210 -0.000000442 4 8 -0.000000445 -0.000000191 -0.000000078 5 1 -0.000000653 -0.000000157 0.000000294 6 7 -0.000001446 -0.000000524 -0.000000763 7 7 -0.000001285 -0.000000472 -0.000000820 8 7 -0.000000866 -0.000000338 -0.000000679 9 7 0.000000552 0.000000201 0.000000057 10 7 0.000002625 0.000000825 0.000000476 11 6 -0.000001533 -0.000000553 -0.000000811 12 6 -0.000001253 -0.000000379 -0.000000611 13 6 -0.000000632 -0.000000263 -0.000000632 14 6 -0.000000520 -0.000000059 -0.000000219 15 6 -0.000000749 -0.000000345 0.000000108 16 6 -0.000001030 -0.000000286 0.000000288 17 6 -0.000001262 -0.000000170 0.000000433 18 6 -0.000001195 -0.000000365 0.000000362 19 6 -0.000001081 -0.000000503 -0.000000032 20 6 -0.000000761 -0.000000110 -0.000000138 21 6 -0.000000151 -0.000000041 -0.000000200 22 6 0.000000148 0.000000040 0.000000059 23 6 0.000000630 0.000000164 0.000000264 24 6 0.000000715 0.000000264 0.000000271 25 6 0.000001157 0.000000412 0.000000242 26 6 0.000001406 0.000000475 0.000000434 27 6 0.000001777 0.000000671 0.000000470 28 6 0.000001916 0.000000588 0.000000368 29 6 0.000001613 0.000000479 0.000000317 30 6 0.000001251 0.000000382 0.000000176 31 6 0.000002223 0.000000743 0.000000478 32 1 -0.000001779 -0.000000636 -0.000000928 33 1 -0.000001019 -0.000000382 -0.000000513 34 1 -0.000001086 -0.000000320 0.000000367 35 1 -0.000001404 -0.000000399 0.000000497 36 1 -0.000000051 -0.000000025 -0.000000205 37 1 0.000000804 0.000000250 0.000000433 38 1 0.000001392 0.000000442 0.000000461 39 1 0.000002023 0.000000669 0.000000570 40 1 0.000001706 0.000000540 0.000000207 41 1 0.000001060 0.000000336 0.000000084 42 1 -0.000000502 -0.000000222 -0.000000782 43 1 -0.000000411 -0.000000215 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002625 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000043 Search for a local minimum. Step number 42 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 42 DE= 3.09D-11 DEPred=-1.20D-11 R=-2.58D+00 Trust test=-2.58D+00 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00060 0.00268 0.00444 0.00508 0.00663 Eigenvalues --- 0.01154 0.01499 0.01562 0.01711 0.01800 Eigenvalues --- 0.01836 0.01870 0.01917 0.02053 0.02077 Eigenvalues --- 0.02081 0.02118 0.02138 0.02143 0.02180 Eigenvalues --- 0.02188 0.02197 0.02210 0.02217 0.02287 Eigenvalues --- 0.02347 0.02399 0.02455 0.02490 0.02508 Eigenvalues --- 0.02531 0.03792 0.04666 0.04939 0.05480 Eigenvalues --- 0.05560 0.06253 0.06673 0.07137 0.07321 Eigenvalues --- 0.07622 0.08495 0.09338 0.11436 0.12714 Eigenvalues --- 0.14858 0.15519 0.15803 0.15910 0.15987 Eigenvalues --- 0.15998 0.16008 0.16033 0.16040 0.16105 Eigenvalues --- 0.16153 0.16318 0.18934 0.21178 0.22058 Eigenvalues --- 0.22624 0.23007 0.23286 0.23771 0.23821 Eigenvalues --- 0.23834 0.23908 0.24223 0.24887 0.25018 Eigenvalues --- 0.25140 0.25395 0.25701 0.25861 0.26542 Eigenvalues --- 0.27567 0.28676 0.32144 0.33680 0.34337 Eigenvalues --- 0.34369 0.34834 0.34978 0.35257 0.35330 Eigenvalues --- 0.35364 0.35387 0.35447 0.35538 0.35811 Eigenvalues --- 0.35869 0.35972 0.36386 0.37148 0.40239 Eigenvalues --- 0.40582 0.40864 0.41255 0.41935 0.42505 Eigenvalues --- 0.43174 0.44400 0.45327 0.45861 0.46030 Eigenvalues --- 0.46629 0.46673 0.46917 0.47488 0.48791 Eigenvalues --- 0.49539 0.51095 0.51651 0.52492 0.52608 Eigenvalues --- 0.53910 0.54218 0.54448 0.56254 0.57541 Eigenvalues --- 0.59906 0.66242 1.26997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.19825047D-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= 5.97384801D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11307 A7 2.25318 -0.00000 0.00000 -0.00000 -0.00000 2.25318 A8 1.95705 0.00000 0.00000 0.00000 0.00000 1.95705 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 -0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 -0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93411 0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 -0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 0.00000 0.00000 0.00001 0.00001 1.84598 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 -0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 -0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07060 -0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 -0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 -0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 -0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 -0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00001 -0.00001 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 0.00000 0.00000 0.00000 0.00000 3.13751 D5 -2.86445 -0.00000 0.00000 -0.00001 -0.00001 -2.86447 D6 -0.76024 -0.00000 0.00000 -0.00002 -0.00002 -0.76026 D7 1.31340 0.00000 0.00000 -0.00001 -0.00001 1.31340 D8 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D9 3.13612 0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D11 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D12 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10797 -0.00000 0.00000 -0.00000 -0.00000 -3.10797 D14 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13258 0.00000 0.00000 0.00000 0.00000 -3.13258 D16 0.00642 0.00000 0.00000 0.00000 0.00000 0.00642 D17 -3.13658 0.00000 0.00000 -0.00000 -0.00000 -3.13658 D18 3.10576 0.00000 0.00000 0.00000 0.00000 3.10576 D19 -0.03724 0.00000 0.00000 -0.00000 -0.00000 -0.03724 D20 1.78166 0.00000 0.00000 -0.00000 -0.00000 1.78166 D21 -0.33354 -0.00000 0.00000 -0.00000 -0.00000 -0.33354 D22 -2.41290 -0.00000 0.00000 -0.00000 -0.00000 -2.41290 D23 -1.31351 0.00000 0.00000 -0.00000 -0.00000 -1.31351 D24 2.85448 -0.00000 0.00000 -0.00000 -0.00000 2.85448 D25 0.77512 0.00000 0.00000 -0.00000 -0.00000 0.77512 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08017 0.00000 0.00000 0.00001 0.00001 -3.08017 D28 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D29 -3.14033 -0.00000 0.00000 -0.00001 -0.00001 -3.14033 D30 1.14861 -0.00000 0.00000 -0.00000 -0.00000 1.14861 D31 -0.97064 -0.00000 0.00000 0.00000 0.00000 -0.97064 D32 -3.01504 -0.00000 0.00000 -0.00001 -0.00001 -3.01505 D33 -3.04476 0.00000 0.00000 -0.00000 -0.00000 -3.04476 D34 1.11917 0.00000 0.00000 0.00000 0.00000 1.11917 D35 -0.92523 0.00000 0.00000 -0.00001 -0.00001 -0.92524 D36 -0.95396 -0.00000 0.00000 -0.00000 -0.00000 -0.95396 D37 -3.07321 0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16557 -0.00000 0.00000 -0.00001 -0.00001 1.16557 D39 -0.04178 -0.00000 0.00000 -0.00001 -0.00001 -0.04179 D40 -3.12766 0.00000 0.00000 -0.00001 -0.00001 -3.12766 D41 2.00512 -0.00000 0.00000 -0.00001 -0.00001 2.00510 D42 -1.08076 -0.00000 0.00000 -0.00001 -0.00001 -1.08077 D43 -2.17968 -0.00000 0.00000 -0.00002 -0.00002 -2.17969 D44 1.01763 -0.00000 0.00000 -0.00001 -0.00001 1.01762 D45 0.10064 0.00000 0.00000 0.00002 0.00002 0.10066 D46 -3.03393 -0.00000 0.00000 0.00001 0.00001 -3.03392 D47 -1.94678 0.00000 0.00000 0.00002 0.00002 -1.94676 D48 1.20184 -0.00000 0.00000 0.00001 0.00001 1.20185 D49 2.23869 0.00000 0.00000 0.00002 0.00002 2.23871 D50 -0.89588 -0.00000 0.00000 0.00001 0.00001 -0.89587 D51 -3.10981 0.00000 0.00000 0.00000 0.00000 -3.10981 D52 -0.02705 0.00000 0.00000 0.00000 0.00000 -0.02704 D53 -0.02174 0.00000 0.00000 -0.00000 -0.00000 -0.02174 D54 3.06102 -0.00000 0.00000 -0.00000 -0.00000 3.06102 D55 0.05271 -0.00000 0.00000 -0.00000 -0.00000 0.05271 D56 -3.12603 -0.00000 0.00000 -0.00000 -0.00000 -3.12603 D57 -3.03419 -0.00000 0.00000 0.00000 0.00000 -3.03418 D58 0.07026 0.00000 0.00000 0.00000 0.00000 0.07026 D59 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D60 -0.05385 -0.00000 0.00000 0.00000 0.00000 -0.05385 D61 0.05274 -0.00000 0.00000 -0.00000 -0.00000 0.05274 D62 -3.13896 0.00000 0.00000 0.00000 0.00000 -3.13896 D63 -3.10808 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 0.00000 0.00000 -0.00000 -0.00000 0.08437 D66 -3.00578 0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05113 0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 -0.00000 0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 -0.00000 -0.00000 -0.04059 D71 0.08270 -0.00000 0.00000 -0.00001 -0.00001 0.08269 D72 -3.11814 -0.00000 0.00000 -0.00002 -0.00002 -3.11816 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 -0.00001 -0.00001 0.01652 D75 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 0.00000 0.00000 0.00000 0.00000 3.13500 D77 -3.13212 -0.00000 0.00000 -0.00000 -0.00000 -3.13212 D78 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D79 -3.09282 0.00000 0.00000 0.00001 0.00001 -3.09281 D80 0.04959 -0.00000 0.00000 0.00001 0.00001 0.04959 D81 0.05905 -0.00000 0.00000 0.00001 0.00001 0.05906 D82 -3.08173 -0.00000 0.00000 0.00000 0.00000 -3.08173 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 -0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-8.563753D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200594 5.357297 7.722655 2 9 0 -0.349900 7.417954 1.469584 3 9 0 2.952290 10.149498 4.814118 4 8 0 2.729729 5.925650 5.047758 5 1 0 1.785118 5.732438 4.980044 6 7 0 5.158144 6.088277 1.631992 7 7 0 4.906021 8.150112 2.525596 8 7 0 4.745841 7.199219 3.471120 9 7 0 1.882665 7.727845 8.746253 10 7 0 -0.105209 9.146645 15.942558 11 6 0 5.151707 7.433659 1.444601 12 6 0 4.894489 5.980067 2.920988 13 6 0 4.414064 7.549002 4.828432 14 6 0 2.914207 7.317105 5.135080 15 6 0 2.014231 8.094533 4.123083 16 6 0 1.193728 7.391115 3.236038 17 6 0 0.433842 8.105585 2.322565 18 6 0 0.417239 9.501107 2.306388 19 6 0 1.256601 10.199065 3.160023 20 6 0 2.045117 9.486325 4.023914 21 6 0 2.562517 7.842270 6.470884 22 6 0 2.206040 7.121809 7.593364 23 6 0 1.769407 5.504773 9.340494 24 6 0 1.643076 6.851460 9.725531 25 6 0 1.270719 7.321066 11.068400 26 6 0 1.070118 6.427765 12.128691 27 6 0 0.716169 6.893107 13.384926 28 6 0 0.558548 8.268831 13.596124 29 6 0 0.758849 9.171481 12.542729 30 6 0 1.112047 8.695793 11.291388 31 6 0 0.192546 8.752919 14.890568 32 1 0 5.339646 7.900377 0.486939 33 1 0 4.803688 5.067491 3.491988 34 1 0 1.168357 6.308367 3.198580 35 1 0 -0.298564 9.996208 1.649582 36 1 0 2.576501 8.920322 6.595970 37 1 0 1.619096 4.621715 9.947162 38 1 0 1.191636 5.359519 11.987069 39 1 0 0.562591 6.197424 14.202346 40 1 0 0.636435 10.235966 12.710065 41 1 0 1.268378 9.385566 10.469747 42 1 0 4.667994 8.597186 4.970542 43 1 0 4.998690 6.932086 5.515116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060611 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799155 4.441013 4.571678 0.966543 0.000000 6 N 6.810111 5.668595 5.611170 4.194175 4.765855 7 N 6.490653 5.410723 3.612747 4.005718 4.648601 8 N 5.286446 5.479102 3.704675 2.858754 3.632379 9 N 2.601601 7.617761 4.740273 4.200511 4.263273 10 N 9.340379 14.577901 11.584308 11.709327 11.636445 11 C 7.241154 5.501686 4.854571 4.595956 5.169858 12 C 5.540841 5.628295 4.973955 3.035176 3.737541 13 C 4.252005 5.830470 2.983214 2.349544 3.199101 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525938 3.617725 2.362279 2.463943 2.523166 16 C 5.027915 2.346032 3.632018 2.790917 2.478408 17 C 6.311535 1.347095 4.089987 4.177306 3.810507 18 C 7.048934 2.372397 3.624307 5.064249 4.818962 19 C 6.719483 3.629464 2.369356 4.898543 4.852068 20 C 5.545605 4.066800 1.373748 3.767672 3.882454 21 C 2.805889 5.803035 2.867071 2.393048 2.697841 22 C 1.769251 6.642379 4.177080 2.860971 2.989476 23 C 1.680796 8.372750 6.592478 4.418930 4.366418 24 C 2.560247 8.511964 6.059132 4.890757 4.877709 25 C 3.989369 9.735145 7.067089 6.350120 6.313195 26 C 4.673011 10.798772 8.420027 7.290133 7.217885 27 C 6.051739 11.974445 9.437323 8.631267 8.551717 28 C 6.758031 12.190252 9.294651 9.125738 9.065021 29 C 6.313457 11.265820 8.093153 8.402046 8.371049 30 C 5.006630 10.011893 6.888743 7.019509 7.004825 31 C 8.181777 13.498118 10.540468 10.550434 10.482275 32 H 8.287128 5.793898 5.429778 5.613580 6.125571 33 H 4.975805 6.014504 5.567989 2.730964 3.430485 34 H 4.736804 2.554547 4.532843 2.450269 1.971219 35 H 8.040368 2.585040 4.539366 6.106358 5.797711 36 H 3.755778 6.091040 2.197064 3.374685 3.660616 37 H 2.414053 9.141402 7.660413 5.190175 5.092498 38 H 4.382148 10.827325 8.803126 7.130236 7.041995 39 H 6.736116 12.823632 10.462713 9.411526 9.314593 40 H 7.149983 11.630239 8.229012 9.037237 9.019671 41 H 4.964121 9.353783 5.950235 6.595797 6.614319 42 H 4.915188 6.231096 2.319004 3.301506 4.064215 43 H 3.896477 6.723824 3.876969 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001853 6.929326 6.025301 0.000000 10 N 15.551488 14.356892 13.522644 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005454 15.516450 12 C 1.320126 2.205802 1.345761 6.786717 14.303338 13 C 3.592297 2.430310 1.440389 4.667900 12.103722 14 C 4.337845 3.386832 2.477406 3.778010 11.369506 15 C 4.484951 3.304164 2.947598 4.639555 12.054001 16 C 4.470675 3.855116 3.565051 5.563317 12.892818 17 C 5.183189 4.477006 4.553461 6.595873 13.670354 18 C 5.880340 4.692803 5.039056 6.838406 13.650777 19 C 5.869880 4.233080 4.612011 6.140428 12.897880 20 C 5.192202 3.495024 3.581947 5.041739 12.115830 21 C 5.764429 4.599138 3.765501 2.377520 9.926266 22 C 6.732092 5.833487 4.842466 1.342015 8.896677 23 C 8.440677 7.954810 6.795577 2.303909 7.769469 24 C 8.856835 8.010766 6.990404 1.335829 6.853888 25 C 10.279962 9.321064 8.355237 2.435634 5.383617 26 C 11.269778 10.483323 9.437141 3.713668 4.829004 27 C 12.590089 11.707261 10.705864 4.855388 3.506361 28 C 13.001983 11.894167 11.008779 5.056402 2.591694 29 C 12.161583 10.889682 10.103465 4.214294 3.507998 30 C 10.792310 9.567189 8.752187 2.829927 4.828909 31 C 14.406503 13.246613 12.391541 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955264 16.433982 33 H 2.151099 3.232173 2.132615 6.573976 13.991192 34 H 4.291974 4.220790 3.696794 5.770774 13.118184 35 H 6.711773 5.591348 6.048733 7.763117 14.319508 36 H 6.271079 4.752665 4.175275 2.554824 9.726330 37 H 9.155202 8.850599 7.639318 3.340612 7.706684 38 H 11.112690 10.540566 9.409477 4.073005 5.627612 39 H 13.384499 12.610506 11.561245 5.818396 3.488867 40 H 12.663841 11.238485 10.557801 4.853408 3.490798 41 H 10.203348 8.824303 8.115026 2.468972 5.647608 42 H 4.204853 2.496857 2.051497 4.771772 11.977917 43 H 3.976944 3.229458 2.076827 4.558848 11.818866 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177891 3.769865 2.560140 1.561567 0.000000 16 C 4.344727 3.973152 3.595999 2.563569 1.398167 17 C 4.845674 4.977279 4.736171 3.831991 2.395750 18 C 5.237576 5.728981 5.113319 4.359612 2.798074 19 C 5.075627 5.575958 4.447021 3.867067 2.435270 20 C 4.529591 4.650722 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424133 22 C 6.825063 5.510211 3.564086 2.565697 3.609132 23 C 8.803731 7.155565 5.615317 4.720235 5.829938 24 C 9.012394 7.591629 5.669790 4.785900 5.750688 25 C 10.377487 9.017223 6.990691 6.156732 7.027694 26 C 11.481331 9.980383 8.107585 7.287125 8.231599 27 C 12.749022 11.304247 9.344422 8.548164 9.429217 28 C 13.017455 11.747228 9.604977 8.834262 9.585818 29 C 12.061743 10.948358 8.689270 7.934578 8.580573 30 C 10.717791 9.578394 7.347669 6.561150 7.249831 31 C 14.391933 13.155525 10.978033 10.229299 10.940327 32 H 1.081787 3.132148 4.452946 5.275242 4.931290 33 H 3.148279 1.080315 2.845310 3.366103 4.164413 34 H 4.495532 3.750853 3.837995 2.795636 2.181880 35 H 6.026121 6.686828 6.188923 5.445016 3.883761 36 H 5.947979 5.246299 2.895055 2.195119 2.667067 37 H 9.627041 7.870225 6.525508 5.665560 6.792385 38 H 11.451106 9.812748 8.150089 7.331380 8.366555 39 H 13.614268 12.086423 10.224034 9.433933 10.358466 40 H 12.455973 11.492159 9.143872 8.431393 8.956579 41 H 10.017157 9.040457 6.715113 5.953651 6.519449 42 H 3.744333 3.331859 1.087827 2.177487 2.830778 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541377 4.670025 4.969606 4.268688 2.993039 22 C 4.481472 5.647107 6.067370 5.479548 4.284600 23 C 6.415145 7.602584 8.202298 7.778018 6.647917 24 C 6.527378 7.605194 7.972891 7.379818 6.293853 25 C 7.833053 8.820740 9.069391 8.415788 7.410318 26 C 8.945536 9.968953 10.312581 9.731109 8.717386 27 C 10.172316 11.132190 11.385299 10.759650 9.804052 28 C 10.416584 11.275430 11.357668 10.636037 9.763165 29 C 9.485427 10.280735 10.247342 9.451923 8.621126 30 C 8.160731 9.013772 9.047736 8.270418 7.369650 31 C 11.776458 12.586976 12.608405 11.867150 11.047808 32 H 5.000553 5.241998 5.486604 5.394497 5.087175 33 H 4.300761 5.449139 6.348506 6.247005 5.236292 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395629 2.136301 1.090364 2.177412 3.374948 36 H 3.942040 4.849410 4.837380 3.896544 2.686671 37 H 7.272531 8.466207 9.145182 8.792240 7.676639 38 H 8.983759 10.075602 10.557842 10.066884 9.009483 39 H 11.049124 12.032740 12.347034 11.765529 10.798853 40 H 9.907621 10.605646 10.431901 9.570228 8.831509 41 H 7.503996 8.289232 8.208424 7.354861 6.493246 42 H 4.066158 5.018117 5.097422 4.181100 2.926800 43 H 4.458995 5.692742 6.155120 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380616 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971949 3.755124 2.420680 30 C 5.105843 4.165289 3.797462 2.476987 1.401704 31 C 8.794153 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805570 9.842305 10.005821 11.351611 33 H 4.647157 5.271554 6.603265 7.213119 8.658088 34 H 3.873566 4.588311 6.223355 6.566689 7.935370 35 H 6.005847 7.061427 9.143284 8.881462 9.916308 36 H 1.085375 2.089661 4.455310 3.865957 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943643 38 H 6.202553 4.841418 2.712798 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954636 6.192113 5.917924 4.623381 3.405000 41 H 4.477440 3.778543 4.072689 2.667574 2.149546 42 H 2.693317 3.888078 6.087800 5.899798 7.096043 43 H 2.770716 3.486260 5.205671 5.384631 6.699854 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487107 13.738603 13.958703 12.959223 11.629333 33 H 9.506973 10.858679 11.417678 10.729370 9.360739 34 H 8.931450 10.213131 10.598312 9.781525 8.437803 35 H 11.154318 12.181020 12.101172 10.975379 9.830836 36 H 6.252442 7.325323 7.314283 6.223414 4.923615 37 H 2.884833 4.218142 5.266985 5.308235 4.319971 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300012 9.451067 9.560127 8.541032 7.253108 43 H 7.708917 8.959655 9.316891 8.507555 7.182059 31 32 33 34 35 31 C 0.000000 32 H 15.319399 0.000000 33 H 12.836380 4.164470 0.000000 34 H 11.984600 5.223710 3.852466 0.000000 35 H 13.308294 6.126472 7.329372 4.260449 0.000000 36 H 8.632011 6.781999 5.425806 4.510814 5.821537 37 H 6.598420 10.681196 7.211770 6.970748 10.070375 38 H 4.576424 12.486590 9.235724 8.839592 11.427302 39 H 2.672291 14.623019 11.574775 11.020986 13.143220 40 H 2.674147 13.303382 11.360109 10.304238 11.102522 41 H 4.593617 10.882898 8.934949 7.896141 8.979060 42 H 10.883970 4.586868 3.829267 4.541587 6.136183 43 H 10.691752 5.131900 2.758222 4.519604 7.238239 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607655 2.210949 0.000000 39 H 8.326281 4.658932 2.450558 0.000000 40 H 6.548048 6.333961 4.960918 4.306063 0.000000 41 H 4.115068 4.805244 4.303163 4.959302 2.478216 42 H 2.668478 7.061650 8.473441 10.384574 8.879148 43 H 3.314864 6.033449 7.671558 9.781956 9.039479 41 42 43 41 H 0.000000 42 H 6.513078 0.000000 43 H 6.669570 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167526 0.0585081 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6471605007 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000024 0.000012 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2122. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2420 2266. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2122. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2381 1525. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000207 0.000000092 0.000000113 2 9 -0.000001521 -0.000000392 0.000000724 3 9 -0.000000519 -0.000000233 -0.000000469 4 8 -0.000000607 -0.000000133 -0.000000009 5 1 -0.000000614 -0.000000163 0.000000250 6 7 -0.000001516 -0.000000486 -0.000000688 7 7 -0.000001183 -0.000000413 -0.000000817 8 7 -0.000001023 -0.000000389 -0.000000739 9 7 0.000000473 0.000000217 -0.000000025 10 7 0.000002557 0.000000828 0.000000484 11 6 -0.000001563 -0.000000568 -0.000000820 12 6 -0.000001146 -0.000000425 -0.000000600 13 6 -0.000000603 -0.000000227 -0.000000603 14 6 -0.000000427 -0.000000267 -0.000000170 15 6 -0.000000748 -0.000000166 0.000000003 16 6 -0.000001072 -0.000000328 0.000000251 17 6 -0.000001271 -0.000000440 0.000000474 18 6 -0.000001165 -0.000000254 0.000000331 19 6 -0.000000961 -0.000000407 0.000000063 20 6 -0.000000815 -0.000000158 -0.000000130 21 6 -0.000000077 -0.000000013 -0.000000228 22 6 0.000000198 0.000000008 0.000000115 23 6 0.000000628 0.000000219 0.000000317 24 6 0.000000837 0.000000206 0.000000273 25 6 0.000001161 0.000000400 0.000000282 26 6 0.000001441 0.000000474 0.000000420 27 6 0.000001816 0.000000595 0.000000457 28 6 0.000001891 0.000000610 0.000000379 29 6 0.000001634 0.000000510 0.000000257 30 6 0.000001264 0.000000423 0.000000209 31 6 0.000002279 0.000000747 0.000000480 32 1 -0.000001801 -0.000000631 -0.000000913 33 1 -0.000001033 -0.000000365 -0.000000530 34 1 -0.000001077 -0.000000281 0.000000401 35 1 -0.000001451 -0.000000382 0.000000492 36 1 -0.000000068 -0.000000020 -0.000000235 37 1 0.000000732 0.000000260 0.000000414 38 1 0.000001339 0.000000443 0.000000446 39 1 0.000001995 0.000000658 0.000000566 40 1 0.000001685 0.000000537 0.000000196 41 1 0.000001030 0.000000325 0.000000098 42 1 -0.000000515 -0.000000216 -0.000000792 43 1 -0.000000392 -0.000000195 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002557 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000026 Search for a local minimum. Step number 43 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 43 DE= -1.64D-11 DEPred=-8.56D-12 R= 1.91D+00 Trust test= 1.91D+00 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00064 0.00277 0.00441 0.00511 0.00667 Eigenvalues --- 0.01165 0.01499 0.01573 0.01708 0.01800 Eigenvalues --- 0.01831 0.01909 0.01917 0.02056 0.02077 Eigenvalues --- 0.02083 0.02127 0.02138 0.02143 0.02181 Eigenvalues --- 0.02188 0.02198 0.02210 0.02217 0.02290 Eigenvalues --- 0.02347 0.02397 0.02460 0.02495 0.02515 Eigenvalues --- 0.02534 0.03813 0.04685 0.04937 0.05471 Eigenvalues --- 0.05563 0.06252 0.06675 0.07099 0.07333 Eigenvalues --- 0.07609 0.08495 0.09348 0.11386 0.12720 Eigenvalues --- 0.14856 0.15509 0.15823 0.15909 0.15989 Eigenvalues --- 0.15999 0.16008 0.16033 0.16037 0.16111 Eigenvalues --- 0.16155 0.16288 0.18910 0.21326 0.22058 Eigenvalues --- 0.22668 0.23013 0.23282 0.23760 0.23806 Eigenvalues --- 0.23851 0.23914 0.24196 0.24881 0.25018 Eigenvalues --- 0.25133 0.25405 0.25714 0.25861 0.26524 Eigenvalues --- 0.27573 0.28678 0.32147 0.33570 0.34360 Eigenvalues --- 0.34455 0.34832 0.34980 0.35256 0.35332 Eigenvalues --- 0.35366 0.35394 0.35447 0.35538 0.35813 Eigenvalues --- 0.35868 0.35963 0.36351 0.37111 0.40257 Eigenvalues --- 0.40621 0.40839 0.41269 0.41921 0.42507 Eigenvalues --- 0.43200 0.44389 0.45295 0.45818 0.46029 Eigenvalues --- 0.46650 0.46673 0.46936 0.47506 0.48778 Eigenvalues --- 0.49527 0.51023 0.51664 0.52315 0.52600 Eigenvalues --- 0.53894 0.54299 0.54477 0.56226 0.57557 Eigenvalues --- 0.59928 0.66099 1.27013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.26142261D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.38628551D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 -0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11307 -0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95705 A9 2.01031 0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84598 -0.00000 0.00000 -0.00001 -0.00001 1.84597 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 0.00000 0.00000 -0.00000 -0.00000 2.07060 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 -0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 -0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 -0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 -0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 -0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 -0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 -0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 -0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00000 0.00000 3.13751 D5 -2.86447 0.00000 0.00000 0.00001 0.00001 -2.86446 D6 -0.76026 0.00000 0.00000 0.00001 0.00001 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 0.00000 0.00000 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D27 -3.08017 -0.00000 0.00000 -0.00001 -0.00001 -3.08017 D28 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D29 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D30 1.14861 0.00000 0.00000 0.00000 0.00000 1.14861 D31 -0.97064 0.00000 0.00000 0.00000 0.00000 -0.97064 D32 -3.01505 0.00000 0.00000 0.00001 0.00001 -3.01504 D33 -3.04476 -0.00000 0.00000 0.00000 0.00000 -3.04476 D34 1.11917 -0.00000 0.00000 0.00000 0.00000 1.11917 D35 -0.92524 0.00000 0.00000 0.00001 0.00001 -0.92523 D36 -0.95396 -0.00000 0.00000 0.00000 0.00000 -0.95396 D37 -3.07321 -0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16557 0.00000 0.00000 0.00001 0.00001 1.16557 D39 -0.04179 -0.00000 0.00000 0.00001 0.00001 -0.04179 D40 -3.12766 -0.00000 0.00000 0.00000 0.00000 -3.12766 D41 2.00510 0.00000 0.00000 0.00001 0.00001 2.00511 D42 -1.08077 0.00000 0.00000 0.00001 0.00001 -1.08076 D43 -2.17969 0.00000 0.00000 0.00001 0.00001 -2.17968 D44 1.01762 0.00000 0.00000 0.00001 0.00001 1.01763 D45 0.10066 0.00000 0.00000 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0.05902 D82 -3.08173 0.00000 0.00000 -0.00003 -0.00003 -3.08176 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D87 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.719374D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200623 5.357294 7.722661 2 9 0 -0.349935 7.417937 1.469640 3 9 0 2.952306 10.149493 4.814112 4 8 0 2.729760 5.925645 5.047762 5 1 0 1.785150 5.732428 4.980051 6 7 0 5.158133 6.088292 1.631966 7 7 0 4.906013 8.150124 2.525579 8 7 0 4.745847 7.199227 3.471101 9 7 0 1.882688 7.727843 8.746254 10 7 0 -0.105256 9.146655 15.942537 11 6 0 5.151689 7.433674 1.444579 12 6 0 4.894493 5.980077 2.920965 13 6 0 4.414084 7.549005 4.828418 14 6 0 2.914233 7.317100 5.135083 15 6 0 2.014239 8.094525 4.123097 16 6 0 1.193722 7.391104 3.236067 17 6 0 0.433820 8.105571 2.322606 18 6 0 0.417215 9.501093 2.306426 19 6 0 1.256590 10.199054 3.160046 20 6 0 2.045121 9.486317 4.023925 21 6 0 2.562550 7.842266 6.470887 22 6 0 2.206069 7.121806 7.593367 23 6 0 1.769424 5.504772 9.340497 24 6 0 1.643090 6.851459 9.725532 25 6 0 1.270721 7.321068 11.068396 26 6 0 1.070067 6.427765 12.128676 27 6 0 0.716106 6.893110 13.384907 28 6 0 0.558526 8.268837 13.596112 29 6 0 0.758880 9.171489 12.542728 30 6 0 1.112090 8.695798 11.291391 31 6 0 0.192511 8.752928 14.890551 32 1 0 5.339616 7.900395 0.486916 33 1 0 4.803701 5.067499 3.491963 34 1 0 1.168350 6.308356 3.198611 35 1 0 -0.298602 9.996192 1.649633 36 1 0 2.576535 8.920318 6.595973 37 1 0 1.619110 4.621714 9.947164 38 1 0 1.191549 5.359516 11.987048 39 1 0 0.562485 6.197426 14.202317 40 1 0 0.636498 10.235976 12.710069 41 1 0 1.268461 9.385572 10.469759 42 1 0 4.668011 8.597190 4.970528 43 1 0 4.998721 6.932091 5.515094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060586 0.000000 3 F 5.655957 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799152 4.441004 4.571679 0.966543 0.000000 6 N 6.810123 5.668608 5.611156 4.194176 4.765850 7 N 6.490662 5.410739 3.612732 4.005720 4.648599 8 N 5.286458 5.479113 3.704664 2.858755 3.632376 9 N 2.601601 7.617727 4.740276 4.200511 4.263271 10 N 9.340380 14.577828 11.584308 11.709327 11.636437 11 C 7.241164 5.501704 4.854555 4.595957 5.169854 12 C 5.540855 5.628305 4.973944 3.035177 3.737537 13 C 4.252016 5.830476 2.983209 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525929 3.617724 2.362279 2.463943 2.523164 16 C 5.027897 2.346032 3.632018 2.790917 2.478401 17 C 6.311514 1.347095 4.089987 4.177307 3.810500 18 C 7.048915 2.372398 3.624307 5.064249 4.818958 19 C 6.719471 3.629464 2.369356 4.898543 4.852065 20 C 5.545597 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803025 2.867073 2.393048 2.697843 22 C 1.769250 6.642356 4.177082 2.860972 2.989475 23 C 1.680796 8.372710 6.592481 4.418931 4.366413 24 C 2.560247 8.511921 6.059135 4.890758 4.877704 25 C 3.989369 9.735093 7.067091 6.350120 6.313189 26 C 4.673012 10.798700 8.420031 7.290134 7.217872 27 C 6.051740 11.974368 9.437327 8.631267 8.551704 28 C 6.758032 12.190187 9.294653 9.125738 9.065014 29 C 6.313457 11.265775 8.093152 8.402046 8.371047 30 C 5.006630 10.011855 6.888742 7.019509 7.004825 31 C 8.181778 13.498049 10.540469 10.550434 10.482267 32 H 8.287137 5.793919 5.429762 5.613582 6.125567 33 H 4.975822 6.014509 5.567980 2.730963 3.430480 34 H 4.736784 2.554546 4.532844 2.450271 1.971208 35 H 8.040346 2.585040 4.539365 6.106358 5.797706 36 H 3.755778 6.091032 2.197067 3.374685 3.660619 37 H 2.414053 9.141358 7.660416 5.190175 5.092491 38 H 4.382149 10.827241 8.803133 7.130237 7.041976 39 H 6.736117 12.823543 10.462718 9.411526 9.314576 40 H 7.149984 11.630204 8.229008 9.037237 9.019674 41 H 4.964121 9.353766 5.950231 6.595797 6.614326 42 H 4.915197 6.231103 2.318998 3.301506 4.064215 43 H 3.896497 6.723829 3.876966 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001860 6.929330 6.025309 0.000000 10 N 15.551504 14.356903 13.522661 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005459 15.516461 12 C 1.320126 2.205803 1.345761 6.786726 14.303358 13 C 3.592297 2.430310 1.440389 4.667910 12.103741 14 C 4.337843 3.386832 2.477406 3.778009 11.369505 15 C 4.484949 3.304166 2.947598 4.639541 12.053978 16 C 4.470683 3.855128 3.565059 5.563293 12.892776 17 C 5.183196 4.477018 4.553468 6.595844 13.670295 18 C 5.880341 4.692809 5.039059 6.838378 13.650718 19 C 5.869875 4.233079 4.612010 6.140408 12.897838 20 C 5.192195 3.495019 3.581943 5.041727 12.115807 21 C 5.764428 4.599137 3.765501 2.377520 9.926266 22 C 6.732097 5.833491 4.842473 1.342015 8.896677 23 C 8.440692 7.954821 6.795592 2.303909 7.769470 24 C 8.856848 8.010775 6.990418 1.335829 6.853889 25 C 10.279976 9.321073 8.355251 2.435633 5.383617 26 C 11.269802 10.483343 9.437167 3.713668 4.829004 27 C 12.590113 11.707281 10.705889 4.855388 3.506361 28 C 13.001998 11.894177 11.008795 5.056402 2.591694 29 C 12.161589 10.889682 10.103471 4.214293 3.507998 30 C 10.792314 9.567188 8.752191 2.829926 4.828909 31 C 14.406518 13.246623 12.391557 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955266 16.433989 33 H 2.151099 3.232173 2.132615 6.573989 13.991217 34 H 4.291989 4.220806 3.696807 5.770750 13.118142 35 H 6.711777 5.591357 6.048737 7.763083 14.319434 36 H 6.271075 4.752660 4.175271 2.554825 9.726329 37 H 9.155219 8.850612 7.639335 3.340613 7.706687 38 H 11.112723 10.540595 9.409512 4.073007 5.627612 39 H 13.384529 12.610531 11.561277 5.818396 3.488867 40 H 12.663839 11.238478 10.557799 4.853406 3.490798 41 H 10.203342 8.824291 8.115018 2.468969 5.647608 42 H 4.204853 2.496856 2.051497 4.771782 11.977937 43 H 3.976945 3.229458 2.076828 4.558868 11.818902 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257511 1.548347 0.000000 15 C 4.177891 3.769864 2.560141 1.561567 0.000000 16 C 4.344738 3.973159 3.596004 2.563570 1.398167 17 C 4.845685 4.977284 4.736176 3.831991 2.395749 18 C 5.237581 5.728982 5.113321 4.359612 2.798073 19 C 5.075624 5.575954 4.447021 3.867067 2.435270 20 C 4.529585 4.650716 3.164233 2.587572 1.395662 21 C 5.668718 4.637635 2.492365 1.477787 2.424128 22 C 6.825067 5.510219 3.564095 2.565697 3.609121 23 C 8.803744 7.155583 5.615333 4.720236 5.829924 24 C 9.012404 7.591644 5.669806 4.785901 5.750673 25 C 10.377497 9.017240 6.990708 6.156732 7.027676 26 C 11.481351 9.980411 8.107613 7.287127 8.231576 27 C 12.749041 11.304275 9.344450 8.548165 9.429193 28 C 13.017465 11.747247 9.604995 8.834261 9.585797 29 C 12.061744 10.948366 8.689277 7.934576 8.580557 30 C 10.717790 9.578400 7.347674 6.561148 7.249817 31 C 14.391944 13.155544 10.978052 10.229298 10.940304 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845310 3.366102 4.164410 34 H 4.495549 3.750866 3.838003 2.795638 2.181880 35 H 6.026128 6.686830 6.188927 5.445016 3.883761 36 H 5.947974 5.246297 2.895054 2.195119 2.667063 37 H 9.627055 7.870245 6.525524 5.665560 6.792371 38 H 11.451135 9.812785 8.150127 7.331385 8.366530 39 H 13.614294 12.086457 10.224068 9.433935 10.358439 40 H 12.455967 11.492161 9.143872 8.431390 8.956566 41 H 10.017147 9.040453 6.715106 5.953647 6.519440 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765267 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541369 4.670017 4.969598 4.268683 2.993035 22 C 4.481454 5.647086 6.067351 5.479535 4.284593 23 C 6.415118 7.602551 8.202268 7.777998 6.647905 24 C 6.527350 7.605159 7.972857 7.379795 6.293840 25 C 7.833020 8.820697 9.069349 8.415759 7.410301 26 C 8.945491 9.968895 10.312524 9.731071 8.717365 27 C 10.172269 11.132127 11.385238 10.759609 9.804029 28 C 10.416545 11.275378 11.357615 10.636000 9.763144 29 C 9.485398 10.280697 10.247304 9.451895 8.621109 30 C 8.160707 9.013741 9.047704 8.270395 7.369635 31 C 11.776416 12.586920 12.608348 11.867110 11.047786 32 H 5.000564 5.242011 5.486609 5.394493 5.087168 33 H 4.300764 5.449140 6.348505 6.247001 5.236287 34 H 1.083692 2.130000 3.399084 3.891889 3.398427 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942034 4.849403 4.837373 3.896539 2.686668 37 H 7.272502 8.466171 9.145150 8.792219 7.676627 38 H 8.983708 10.075535 10.557779 10.066843 9.009461 39 H 11.049071 12.032669 12.346965 11.765482 10.798828 40 H 9.907598 10.605616 10.431870 9.570204 8.831495 41 H 7.503984 8.289218 8.208408 7.354848 6.493236 42 H 4.066163 5.018123 5.097426 4.181102 2.926800 43 H 4.458999 5.692746 6.155122 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524176 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019100 2.506587 1.400873 27 C 7.218997 5.984499 4.403886 3.775191 2.420118 28 C 7.413967 6.329536 5.216952 4.262233 2.791924 29 C 6.472040 5.549029 4.971951 3.755124 2.420680 30 C 5.105841 4.165288 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805573 9.842315 10.005828 11.351618 33 H 4.647158 5.271564 6.603287 7.213138 8.658109 34 H 3.873559 4.588294 6.223326 6.566660 7.935337 35 H 6.005837 7.061406 9.143247 8.881422 9.916257 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202557 4.841420 2.712798 2.746678 2.167458 39 H 8.153574 6.872704 5.057052 4.651567 3.403768 40 H 6.954633 6.192112 5.917925 4.623381 3.405000 41 H 4.477436 3.778541 4.072691 2.667574 2.149547 42 H 2.693317 3.888085 6.087815 5.899812 7.096060 43 H 2.770720 3.486276 5.205699 5.384658 6.699884 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487124 13.738618 13.958710 12.959221 11.629330 33 H 9.507006 10.858712 11.417701 10.729382 9.360749 34 H 8.931404 10.213084 10.598273 9.781498 8.437780 35 H 11.154249 12.180945 12.101107 10.975332 9.830797 36 H 6.252445 7.325325 7.314283 6.223411 4.923612 37 H 2.884834 4.218143 5.266988 5.308238 4.319974 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300042 9.451096 9.560146 8.541038 7.253110 43 H 7.708965 8.959702 9.316924 8.507572 7.182073 31 32 33 34 35 31 C 0.000000 32 H 15.319406 0.000000 33 H 12.836405 4.164470 0.000000 34 H 11.984559 5.223728 3.852474 0.000000 35 H 13.308223 6.126482 7.329372 4.260448 0.000000 36 H 8.632011 6.781993 5.425805 4.510809 5.821529 37 H 6.598423 10.681208 7.211793 6.970718 10.070335 38 H 4.576424 12.486615 9.235767 8.839539 11.427224 39 H 2.672291 14.623041 11.574815 11.020931 13.143134 40 H 2.674147 13.303373 11.360115 10.304217 11.102484 41 H 4.593617 10.882886 8.934949 7.896130 8.979040 42 H 10.883989 4.586867 3.829267 4.541594 6.136188 43 H 10.691787 5.131900 2.758223 4.519610 7.238242 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607661 2.210947 0.000000 39 H 8.326284 4.658933 2.450558 0.000000 40 H 6.548043 6.333965 4.960918 4.306063 0.000000 41 H 4.115062 4.805248 4.303163 4.959302 2.478216 42 H 2.668475 7.061665 8.473481 10.384611 8.879145 43 H 3.314865 6.033478 7.671619 9.782013 9.039487 41 42 43 41 H 0.000000 42 H 6.513066 0.000000 43 H 6.669566 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167518 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6477064004 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000045 -0.000025 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2146 391. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 2167 1835. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000158 0.000000064 0.000000205 2 9 -0.000001530 -0.000000403 0.000000707 3 9 -0.000000520 -0.000000194 -0.000000427 4 8 -0.000000515 -0.000000201 -0.000000027 5 1 -0.000000581 -0.000000142 0.000000280 6 7 -0.000001488 -0.000000571 -0.000000746 7 7 -0.000001266 -0.000000472 -0.000000806 8 7 -0.000000915 -0.000000370 -0.000000691 9 7 0.000000574 0.000000135 0.000000082 10 7 0.000002590 0.000000830 0.000000504 11 6 -0.000001522 -0.000000521 -0.000000819 12 6 -0.000001200 -0.000000371 -0.000000616 13 6 -0.000000609 -0.000000246 -0.000000614 14 6 -0.000000514 -0.000000104 -0.000000218 15 6 -0.000000767 -0.000000279 0.000000047 16 6 -0.000001020 -0.000000257 0.000000290 17 6 -0.000001278 -0.000000321 0.000000427 18 6 -0.000001271 -0.000000387 0.000000330 19 6 -0.000000983 -0.000000261 0.000000040 20 6 -0.000000754 -0.000000264 -0.000000172 21 6 -0.000000160 -0.000000071 -0.000000099 22 6 0.000000153 0.000000103 0.000000030 23 6 0.000000629 0.000000226 0.000000291 24 6 0.000000687 0.000000262 0.000000200 25 6 0.000001174 0.000000379 0.000000262 26 6 0.000001445 0.000000472 0.000000382 27 6 0.000001800 0.000000600 0.000000469 28 6 0.000001899 0.000000601 0.000000367 29 6 0.000001603 0.000000528 0.000000262 30 6 0.000001262 0.000000376 0.000000182 31 6 0.000002245 0.000000752 0.000000487 32 1 -0.000001784 -0.000000635 -0.000000929 33 1 -0.000001023 -0.000000357 -0.000000523 34 1 -0.000001078 -0.000000298 0.000000383 35 1 -0.000001412 -0.000000393 0.000000473 36 1 -0.000000050 -0.000000053 -0.000000226 37 1 0.000000800 0.000000285 0.000000414 38 1 0.000001390 0.000000461 0.000000456 39 1 0.000002019 0.000000666 0.000000578 40 1 0.000001693 0.000000537 0.000000206 41 1 0.000001045 0.000000329 0.000000092 42 1 -0.000000513 -0.000000241 -0.000000786 43 1 -0.000000412 -0.000000193 -0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002590 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000021 Search for a local minimum. Step number 44 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 44 DE= 3.37D-11 DEPred=-4.72D-12 R=-7.13D+00 Trust test=-7.13D+00 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 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 --- 0.00063 0.00268 0.00438 0.00508 0.00672 Eigenvalues --- 0.01164 0.01498 0.01567 0.01707 0.01800 Eigenvalues --- 0.01839 0.01883 0.01944 0.02058 0.02077 Eigenvalues --- 0.02083 0.02126 0.02139 0.02144 0.02181 Eigenvalues --- 0.02188 0.02198 0.02210 0.02217 0.02291 Eigenvalues --- 0.02351 0.02400 0.02463 0.02501 0.02514 Eigenvalues --- 0.02533 0.03813 0.04685 0.04943 0.05483 Eigenvalues --- 0.05561 0.06248 0.06683 0.07112 0.07333 Eigenvalues --- 0.07619 0.08495 0.09352 0.11366 0.12719 Eigenvalues --- 0.14845 0.15506 0.15838 0.15908 0.15991 Eigenvalues --- 0.15998 0.16008 0.16035 0.16036 0.16108 Eigenvalues --- 0.16156 0.16299 0.18914 0.21331 0.22058 Eigenvalues --- 0.22655 0.23013 0.23273 0.23769 0.23829 Eigenvalues --- 0.23859 0.23919 0.24214 0.24879 0.25020 Eigenvalues --- 0.25136 0.25409 0.25732 0.25861 0.26543 Eigenvalues --- 0.27573 0.28675 0.32163 0.33574 0.34363 Eigenvalues --- 0.34479 0.34843 0.34980 0.35258 0.35333 Eigenvalues --- 0.35366 0.35393 0.35447 0.35537 0.35814 Eigenvalues --- 0.35871 0.35952 0.36379 0.37149 0.40293 Eigenvalues --- 0.40644 0.40802 0.41274 0.41931 0.42507 Eigenvalues --- 0.43208 0.44355 0.45280 0.45819 0.46020 Eigenvalues --- 0.46648 0.46676 0.46958 0.47520 0.48787 Eigenvalues --- 0.49533 0.50993 0.51664 0.52425 0.52620 Eigenvalues --- 0.53925 0.54298 0.54472 0.56214 0.57512 Eigenvalues --- 0.59944 0.66217 1.26998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-9.28874848D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.32040465D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 -0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 -0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 0.00000 0.00000 0.00001 0.00001 1.84598 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 -0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07060 -0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 -0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 -0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 -0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 -0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 0.00000 0.00000 -0.00000 -0.00000 2.15435 A43 2.22801 0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 -0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 -0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 -0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 -0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 -0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00912 D27 -3.08017 0.00000 0.00000 0.00001 0.00001 -3.08016 D28 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00794 D29 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D30 1.14861 -0.00000 0.00000 -0.00000 -0.00000 1.14861 D31 -0.97064 -0.00000 0.00000 -0.00000 -0.00000 -0.97064 D32 -3.01504 -0.00000 0.00000 -0.00001 -0.00001 -3.01505 D33 -3.04476 0.00000 0.00000 -0.00000 -0.00000 -3.04477 D34 1.11917 -0.00000 0.00000 -0.00000 -0.00000 1.11917 D35 -0.92523 -0.00000 0.00000 -0.00001 -0.00001 -0.92524 D36 -0.95396 0.00000 0.00000 -0.00000 -0.00000 -0.95396 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16557 -0.00000 0.00000 -0.00001 -0.00001 1.16557 D39 -0.04179 0.00000 0.00000 -0.00001 -0.00001 -0.04180 D40 -3.12766 0.00000 0.00000 -0.00000 -0.00000 -3.12766 D41 2.00511 -0.00000 0.00000 -0.00001 -0.00001 2.00510 D42 -1.08076 -0.00000 0.00000 -0.00001 -0.00001 -1.08077 D43 -2.17968 -0.00000 0.00000 -0.00001 -0.00001 -2.17969 D44 1.01763 -0.00000 0.00000 -0.00001 -0.00001 1.01762 D45 0.10064 0.00000 0.00000 0.00002 0.00002 0.10066 D46 -3.03392 -0.00000 0.00000 0.00001 0.00001 -3.03392 D47 -1.94678 0.00000 0.00000 0.00002 0.00002 -1.94675 D48 1.20184 0.00000 0.00000 0.00001 0.00001 1.20185 D49 2.23869 0.00000 0.00000 0.00002 0.00002 2.23871 D50 -0.89588 0.00000 0.00000 0.00001 0.00001 -0.89586 D51 -3.10981 0.00000 0.00000 0.00000 0.00000 -3.10981 D52 -0.02704 0.00000 0.00000 0.00000 0.00000 -0.02704 D53 -0.02174 -0.00000 0.00000 -0.00000 -0.00000 -0.02174 D54 3.06102 -0.00000 0.00000 -0.00000 -0.00000 3.06102 D55 0.05271 -0.00000 0.00000 -0.00000 -0.00000 0.05271 D56 -3.12603 0.00000 0.00000 -0.00000 -0.00000 -3.12603 D57 -3.03419 -0.00000 0.00000 -0.00000 -0.00000 -3.03419 D58 0.07026 0.00000 0.00000 0.00000 0.00000 0.07026 D59 3.13785 -0.00000 0.00000 0.00000 0.00000 3.13785 D60 -0.05385 -0.00000 0.00000 0.00000 0.00000 -0.05385 D61 0.05274 -0.00000 0.00000 0.00000 0.00000 0.05274 D62 -3.13896 -0.00000 0.00000 0.00000 0.00000 -3.13896 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08496 -0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 0.00000 0.00000 -0.00000 -0.00000 0.08436 D66 -3.00578 -0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 -0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05113 0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08270 -0.00000 0.00000 -0.00001 -0.00001 0.08269 D72 -3.11814 -0.00000 0.00000 -0.00002 -0.00002 -3.11816 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 -0.00001 -0.00001 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 0.00000 0.00000 0.00000 0.00000 3.13500 D77 -3.13213 -0.00000 0.00000 0.00001 0.00001 -3.13212 D78 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00026 D79 -3.09285 0.00000 0.00000 0.00007 0.00007 -3.09277 D80 0.04956 0.00000 0.00000 0.00007 0.00007 0.04963 D81 0.05902 0.00000 0.00000 0.00007 0.00007 0.05909 D82 -3.08176 0.00000 0.00000 0.00007 0.00007 -3.08169 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00200 0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000345 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-9.172126D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200581 5.357299 7.722653 2 9 0 -0.349892 7.417971 1.469570 3 9 0 2.952296 10.149499 4.814119 4 8 0 2.729715 5.925652 5.047756 5 1 0 1.785103 5.732444 4.980041 6 7 0 5.158143 6.088266 1.632000 7 7 0 4.906027 8.150102 2.525602 8 7 0 4.745838 7.199210 3.471125 9 7 0 1.882660 7.727847 8.746253 10 7 0 -0.105199 9.146638 15.942564 11 6 0 5.151714 7.433648 1.444608 12 6 0 4.894482 5.980057 2.920994 13 6 0 4.414058 7.548995 4.828436 14 6 0 2.914200 7.317106 5.135079 15 6 0 2.014231 8.094539 4.123079 16 6 0 1.193729 7.391124 3.236030 17 6 0 0.433850 8.105598 2.322554 18 6 0 0.417254 9.501120 2.306377 19 6 0 1.256615 10.199074 3.160016 20 6 0 2.045123 9.486330 4.023911 21 6 0 2.562509 7.842271 6.470882 22 6 0 2.206031 7.121811 7.593362 23 6 0 1.769398 5.504775 9.340493 24 6 0 1.643071 6.851462 9.725531 25 6 0 1.270718 7.321067 11.068401 26 6 0 1.070160 6.427767 12.128701 27 6 0 0.716214 6.893107 13.384938 28 6 0 0.558553 8.268827 13.596128 29 6 0 0.758813 9.171477 12.542724 30 6 0 1.112009 8.695790 11.291382 31 6 0 0.192554 8.752914 14.890574 32 1 0 5.339659 7.900364 0.486947 33 1 0 4.803674 5.067482 3.491994 34 1 0 1.168353 6.308377 3.198572 35 1 0 -0.298544 9.996225 1.649567 36 1 0 2.576496 8.920323 6.595969 37 1 0 1.619083 4.621718 9.947161 38 1 0 1.191711 5.359524 11.987084 39 1 0 0.562668 6.197425 14.202364 40 1 0 0.636368 10.235959 12.710054 41 1 0 1.268307 9.385562 10.469734 42 1 0 4.667993 8.597179 4.970547 43 1 0 4.998679 6.932077 5.515122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060618 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785333 4.951203 4.236155 0.000000 5 H 2.799156 4.441014 4.571678 0.966543 0.000000 6 N 6.810105 5.668592 5.611173 4.194174 4.765856 7 N 6.490649 5.410721 3.612750 4.005718 4.648603 8 N 5.286441 5.479100 3.704677 2.858753 3.632379 9 N 2.601601 7.617770 4.740274 4.200510 4.263274 10 N 9.340378 14.577919 11.584312 11.709326 11.636446 11 C 7.241150 5.501684 4.854574 4.595956 5.169859 12 C 5.540835 5.628293 4.973957 3.035176 3.737542 13 C 4.252000 5.830469 2.983215 2.349544 3.199101 14 C 3.323496 4.909218 2.850775 1.406344 1.951934 15 C 4.525941 3.617725 2.362279 2.463943 2.523167 16 C 5.027920 2.346032 3.632018 2.790916 2.478410 17 C 6.311541 1.347095 4.089987 4.177306 3.810509 18 C 7.048940 2.372398 3.624307 5.064248 4.818964 19 C 6.719487 3.629463 2.369356 4.898543 4.852068 20 C 5.545607 4.066800 1.373748 3.767672 3.882455 21 C 2.805888 5.803037 2.867071 2.393048 2.697840 22 C 1.769251 6.642385 4.177080 2.860970 2.989476 23 C 1.680796 8.372761 6.592478 4.418929 4.366420 24 C 2.560246 8.511976 6.059132 4.890756 4.877710 25 C 3.989368 9.735159 7.067090 6.350119 6.313196 26 C 4.673009 10.798802 8.420026 7.290132 7.217892 27 C 6.051737 11.974475 9.437324 8.631266 8.551722 28 C 6.758030 12.190268 9.294655 9.125737 9.065022 29 C 6.313456 11.265822 8.093159 8.402046 8.371044 30 C 5.006630 10.011891 6.888748 7.019508 7.004820 31 C 8.181776 13.498136 10.540472 10.550434 10.482276 32 H 8.287124 5.793897 5.429782 5.613580 6.125573 33 H 4.975797 6.014502 5.567990 2.730963 3.430485 34 H 4.736809 2.554547 4.532843 2.450268 1.971221 35 H 8.040375 2.585040 4.539366 6.106358 5.797712 36 H 3.755778 6.091040 2.197063 3.374685 3.660615 37 H 2.414054 9.141413 7.660413 5.190174 5.092500 38 H 4.382146 10.827366 8.803122 7.130234 7.042006 39 H 6.736114 12.823671 10.462713 9.411525 9.314602 40 H 7.149983 11.630230 8.229021 9.037237 9.019664 41 H 4.964121 9.353766 5.950243 6.595797 6.614308 42 H 4.915184 6.231094 2.319005 3.301506 4.064216 43 H 3.896469 6.723823 3.876970 2.525772 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001851 6.929325 6.025298 0.000000 10 N 15.551484 14.356892 13.522641 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005453 15.516449 12 C 1.320126 2.205802 1.345761 6.786714 14.303333 13 C 3.592297 2.430310 1.440389 4.667896 12.103718 14 C 4.337845 3.386832 2.477406 3.778010 11.369507 15 C 4.484951 3.304164 2.947598 4.639559 12.054009 16 C 4.470674 3.855115 3.565049 5.563323 12.892829 17 C 5.183188 4.477005 4.553460 6.595881 13.670370 18 C 5.880339 4.692802 5.039055 6.838415 13.650795 19 C 5.869880 4.233081 4.612011 6.140434 12.897895 20 C 5.192203 3.495026 3.581948 5.041743 12.115840 21 C 5.764428 4.599138 3.765501 2.377520 9.926268 22 C 6.732089 5.833486 4.842463 1.342015 8.896678 23 C 8.440671 7.954806 6.795571 2.303909 7.769467 24 C 8.856830 8.010763 6.990399 1.335829 6.853888 25 C 10.279958 9.321061 8.355232 2.435634 5.383616 26 C 11.269765 10.483312 9.437127 3.713667 4.829004 27 C 12.590078 11.707252 10.705851 4.855387 3.506362 28 C 13.001978 11.894166 11.008775 5.056403 2.591694 29 C 12.161587 10.889688 10.103470 4.214296 3.507998 30 C 10.792314 9.567196 8.752193 2.829929 4.828909 31 C 14.406499 13.246612 12.391537 6.454448 1.162050 32 H 2.151231 2.099171 3.122429 8.955263 16.433983 33 H 2.151099 3.232173 2.132615 6.573972 13.991184 34 H 4.291972 4.220788 3.696792 5.770780 13.118194 35 H 6.711772 5.591347 6.048732 7.763127 14.319530 36 H 6.271080 4.752667 4.175276 2.554825 9.726332 37 H 9.155196 8.850595 7.639313 3.340612 7.706680 38 H 11.112670 10.540547 9.409454 4.073003 5.627613 39 H 13.384482 12.610491 11.561227 5.818395 3.488867 40 H 12.663850 11.238498 10.557812 4.853410 3.490797 41 H 10.203359 8.824318 8.115040 2.468975 5.647608 42 H 4.204853 2.496856 2.051497 4.771769 11.977915 43 H 3.976944 3.229458 2.076827 4.558842 11.818858 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317364 3.257513 1.548347 0.000000 15 C 4.177892 3.769865 2.560140 1.561567 0.000000 16 C 4.344726 3.973151 3.595998 2.563569 1.398167 17 C 4.845673 4.977278 4.736170 3.831991 2.395750 18 C 5.237576 5.728980 5.113318 4.359612 2.798074 19 C 5.075628 5.575958 4.447020 3.867066 2.435270 20 C 4.529593 4.650722 3.164235 2.587571 1.395662 21 C 5.668720 4.637634 2.492363 1.477787 2.424135 22 C 6.825062 5.510208 3.564083 2.565696 3.609135 23 C 8.803727 7.155558 5.615311 4.720235 5.829942 24 C 9.012391 7.591623 5.669785 4.785900 5.750693 25 C 10.377484 9.017217 6.990686 6.156732 7.027700 26 C 11.481321 9.980368 8.107570 7.287122 8.231609 27 C 12.749012 11.304234 9.344408 8.548162 9.429227 28 C 13.017453 11.747222 9.604973 8.834262 9.585825 29 C 12.061749 10.948360 8.689275 7.934581 8.580576 30 C 10.717797 9.578397 7.347675 6.561152 7.249833 31 C 14.391932 13.155519 10.978029 10.229299 10.940334 32 H 1.081787 3.132148 4.452946 5.275242 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495530 3.750851 3.837994 2.795635 2.181879 35 H 6.026120 6.686827 6.188922 5.445016 3.883761 36 H 5.947980 5.246300 2.895056 2.195119 2.667067 37 H 9.627036 7.870218 6.525502 5.665560 6.792389 38 H 11.451088 9.812725 8.150065 7.331375 8.366566 39 H 13.614255 12.086404 10.224015 9.433930 10.358478 40 H 12.455985 11.492168 9.143884 8.431397 8.956580 41 H 10.017170 9.040469 6.715130 5.953655 6.519446 42 H 3.744333 3.331859 1.087827 2.177487 2.830777 43 H 4.104153 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541379 4.670027 4.969608 4.268690 2.993040 22 C 4.481476 5.647112 6.067376 5.479552 4.284603 23 C 6.415152 7.602594 8.202308 7.778025 6.647921 24 C 6.527386 7.605205 7.972902 7.379827 6.293858 25 C 7.833062 8.820752 9.069404 8.415799 7.410324 26 C 8.945554 9.968978 10.312606 9.731127 8.717396 27 C 10.172334 11.132214 11.385325 10.759669 9.804062 28 C 10.416595 11.275445 11.357684 10.636051 9.763173 29 C 9.485428 10.280737 10.247347 9.451929 8.621131 30 C 8.160730 9.013772 9.047737 8.270422 7.369653 31 C 11.776469 12.586991 12.608422 11.867164 11.047818 32 H 5.000552 5.241998 5.486604 5.394498 5.087177 33 H 4.300759 5.449137 6.348505 6.247005 5.236292 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395629 2.136302 1.090364 2.177412 3.374948 36 H 3.942041 4.849410 4.837381 3.896545 2.686672 37 H 7.272538 8.466216 9.145192 8.792247 7.676643 38 H 8.983783 10.075635 10.557874 10.066906 9.009494 39 H 11.049147 12.032772 12.347067 11.765552 10.798865 40 H 9.907617 10.605640 10.431898 9.570229 8.831513 41 H 7.503986 8.289219 8.208413 7.354856 6.493245 42 H 4.066156 5.018115 5.097420 4.181099 2.926800 43 H 4.458995 5.692742 6.155119 5.497530 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380616 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019871 4.726648 3.019098 2.506586 1.400873 27 C 7.218995 5.984497 4.403884 3.775190 2.420118 28 C 7.413968 6.329536 5.216949 4.262232 2.791923 29 C 6.472045 5.549031 4.971948 3.755124 2.420680 30 C 5.105845 4.165290 3.797461 2.476987 1.401704 31 C 8.794155 7.743635 6.621196 5.691853 4.221567 32 H 6.597228 7.805569 9.842301 10.005818 11.351609 33 H 4.647155 5.271550 6.603256 7.213112 8.658081 34 H 3.873567 4.588315 6.223361 6.566696 7.935378 35 H 6.005849 7.061434 9.143295 8.881475 9.916324 36 H 1.085375 2.089661 4.455310 3.865957 4.925984 37 H 4.831825 3.483582 1.081864 2.240860 2.943641 38 H 6.202549 4.841415 2.712797 2.746676 2.167458 39 H 8.153570 6.872702 5.057050 4.651567 3.403768 40 H 6.954640 6.192115 5.917922 4.623381 3.405000 41 H 4.477445 3.778546 4.072688 2.667574 2.149546 42 H 2.693317 3.888075 6.087795 5.899793 7.096038 43 H 2.770714 3.486254 5.205662 5.384622 6.699844 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429426 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487098 13.738595 13.958702 12.959230 11.629340 33 H 9.506956 10.858664 11.417670 10.729370 9.360740 34 H 8.931467 10.213148 10.598321 9.781525 8.437801 35 H 11.154349 12.181051 12.101192 10.975385 9.830838 36 H 6.252440 7.325323 7.314285 6.223418 4.923620 37 H 2.884831 4.218139 5.266981 5.308231 4.319968 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145392 1.084122 42 H 8.299996 9.451053 9.560124 8.541040 7.253117 43 H 7.708893 8.959634 9.316882 8.507559 7.182066 31 32 33 34 35 31 C 0.000000 32 H 15.319399 0.000000 33 H 12.836372 4.164470 0.000000 34 H 11.984609 5.223708 3.852463 0.000000 35 H 13.308315 6.126471 7.329370 4.260449 0.000000 36 H 8.632014 6.782001 5.425806 4.510814 5.821538 37 H 6.598416 10.681192 7.211761 6.970755 10.070386 38 H 4.576425 12.486573 9.235699 8.839617 11.427341 39 H 2.672291 14.623007 11.574754 11.021008 13.143260 40 H 2.674147 13.303394 11.360115 10.304232 11.102518 41 H 4.593617 10.882911 8.934959 7.896129 8.979046 42 H 10.883967 4.586867 3.829267 4.541585 6.136182 43 H 10.691744 5.131900 2.758223 4.519603 7.238238 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607651 2.210949 0.000000 39 H 8.326279 4.658930 2.450559 0.000000 40 H 6.548055 6.333957 4.960919 4.306063 0.000000 41 H 4.115077 4.805241 4.303163 4.959302 2.478216 42 H 2.668479 7.061645 8.473414 10.384554 8.879165 43 H 3.314865 6.033440 7.671521 9.781927 9.039493 41 42 43 41 H 0.000000 42 H 6.513100 0.000000 43 H 6.669591 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585081 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6470328959 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000078 0.000044 -0.000026 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2655. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2710 2482. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000202 0.000000094 0.000000148 2 9 -0.000001534 -0.000000405 0.000000705 3 9 -0.000000536 -0.000000242 -0.000000478 4 8 -0.000000560 -0.000000128 -0.000000029 5 1 -0.000000642 -0.000000174 0.000000258 6 7 -0.000001479 -0.000000474 -0.000000735 7 7 -0.000001193 -0.000000436 -0.000000823 8 7 -0.000000986 -0.000000365 -0.000000743 9 7 0.000000489 0.000000204 0.000000014 10 7 0.000002576 0.000000820 0.000000463 11 6 -0.000001582 -0.000000570 -0.000000826 12 6 -0.000001187 -0.000000409 -0.000000564 13 6 -0.000000616 -0.000000240 -0.000000590 14 6 -0.000000462 -0.000000230 -0.000000211 15 6 -0.000000730 -0.000000245 0.000000051 16 6 -0.000001032 -0.000000316 0.000000286 17 6 -0.000001256 -0.000000320 0.000000469 18 6 -0.000001182 -0.000000318 0.000000337 19 6 -0.000001022 -0.000000384 -0.000000001 20 6 -0.000000766 -0.000000159 -0.000000079 21 6 -0.000000080 0.000000020 -0.000000268 22 6 0.000000160 -0.000000024 0.000000116 23 6 0.000000653 0.000000194 0.000000252 24 6 0.000000841 0.000000243 0.000000310 25 6 0.000001143 0.000000422 0.000000243 26 6 0.000001418 0.000000487 0.000000424 27 6 0.000001787 0.000000587 0.000000454 28 6 0.000001910 0.000000585 0.000000360 29 6 0.000001648 0.000000513 0.000000260 30 6 0.000001264 0.000000383 0.000000189 31 6 0.000002246 0.000000765 0.000000538 32 1 -0.000001797 -0.000000635 -0.000000917 33 1 -0.000001031 -0.000000378 -0.000000526 34 1 -0.000001090 -0.000000299 0.000000378 35 1 -0.000001434 -0.000000384 0.000000504 36 1 -0.000000061 -0.000000013 -0.000000212 37 1 0.000000743 0.000000252 0.000000395 38 1 0.000001329 0.000000460 0.000000481 39 1 0.000001997 0.000000662 0.000000571 40 1 0.000001698 0.000000547 0.000000206 41 1 0.000001049 0.000000333 0.000000107 42 1 -0.000000508 -0.000000217 -0.000000789 43 1 -0.000000386 -0.000000205 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002576 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000031 Search for a local minimum. Step number 45 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 45 DE= 5.91D-12 DEPred=-9.17D-12 R=-6.45D-01 Trust test=-6.45D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00278 0.00433 0.00511 0.00669 Eigenvalues --- 0.01165 0.01503 0.01572 0.01708 0.01800 Eigenvalues --- 0.01832 0.01899 0.01919 0.02060 0.02077 Eigenvalues --- 0.02084 0.02126 0.02139 0.02144 0.02181 Eigenvalues --- 0.02188 0.02199 0.02210 0.02217 0.02292 Eigenvalues --- 0.02350 0.02401 0.02461 0.02501 0.02518 Eigenvalues --- 0.02538 0.03821 0.04676 0.04939 0.05478 Eigenvalues --- 0.05563 0.06253 0.06683 0.07122 0.07329 Eigenvalues --- 0.07616 0.08495 0.09346 0.11381 0.12724 Eigenvalues --- 0.14885 0.15501 0.15831 0.15906 0.15990 Eigenvalues --- 0.15998 0.16008 0.16034 0.16039 0.16110 Eigenvalues --- 0.16154 0.16262 0.18894 0.21292 0.22059 Eigenvalues --- 0.22671 0.23012 0.23282 0.23772 0.23804 Eigenvalues --- 0.23859 0.23919 0.24213 0.24882 0.25014 Eigenvalues --- 0.25133 0.25423 0.25766 0.25868 0.26560 Eigenvalues --- 0.27577 0.28689 0.32174 0.33649 0.34362 Eigenvalues --- 0.34468 0.34836 0.34981 0.35257 0.35333 Eigenvalues --- 0.35366 0.35393 0.35447 0.35539 0.35815 Eigenvalues --- 0.35869 0.35970 0.36346 0.37056 0.40294 Eigenvalues --- 0.40685 0.40834 0.41267 0.41934 0.42508 Eigenvalues --- 0.43209 0.44380 0.45276 0.45795 0.46018 Eigenvalues --- 0.46656 0.46681 0.46947 0.47527 0.48815 Eigenvalues --- 0.49565 0.51048 0.51677 0.52435 0.52630 Eigenvalues --- 0.53922 0.54305 0.54467 0.56204 0.57499 Eigenvalues --- 0.59953 0.66263 1.26997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.05457990D-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: 0.35454 0.64546 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 0.00000 3.17624 R3 2.54564 0.00000 -0.00000 0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 -0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.65761 -0.00000 -0.00000 0.00000 -0.00000 2.65761 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 -0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 -0.00000 0.00000 -0.00000 2.92595 R19 2.05569 0.00000 -0.00000 0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 0.00000 2.95093 R22 2.79261 -0.00000 -0.00000 0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 -0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 -0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 -0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 0.00000 2.64884 R38 2.61845 0.00000 -0.00000 0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 -0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 -0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 -0.00000 0.00000 -0.00000 2.64868 R43 2.70164 0.00000 -0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 -0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 -0.00000 0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 -0.00000 0.00000 1.90745 A3 1.78742 0.00000 0.00000 -0.00000 0.00000 1.78742 A4 1.78573 -0.00000 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D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14086 D97 3.13931 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 -0.00000 0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.586162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200607 5.357296 7.722658 2 9 0 -0.349916 7.417949 1.469609 3 9 0 2.952300 10.149495 4.814115 4 8 0 2.729742 5.925648 5.047759 5 1 0 1.785131 5.732434 4.980047 6 7 0 5.158139 6.088282 1.631981 7 7 0 4.906018 8.150116 2.525588 8 7 0 4.745843 7.199221 3.471112 9 7 0 1.882675 7.727844 8.746253 10 7 0 -0.105230 9.146649 15.942548 11 6 0 5.151700 7.433664 1.444591 12 6 0 4.894491 5.980070 2.920978 13 6 0 4.414073 7.549002 4.828426 14 6 0 2.914219 7.317103 5.135081 15 6 0 2.014235 8.094530 4.123089 16 6 0 1.193725 7.391111 3.236051 17 6 0 0.433832 8.105581 2.322584 18 6 0 0.417229 9.501103 2.306406 19 6 0 1.256597 10.199061 3.160034 20 6 0 2.045120 9.486322 4.023919 21 6 0 2.562532 7.842268 6.470885 22 6 0 2.206052 7.121808 7.593365 23 6 0 1.769414 5.504773 9.340495 24 6 0 1.643082 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070100 6.427765 12.128685 27 6 0 0.716146 6.893108 13.384919 28 6 0 0.558538 8.268833 13.596119 29 6 0 0.758858 9.171484 12.542727 30 6 0 1.112061 8.695795 11.291388 31 6 0 0.192530 8.752923 14.890561 32 1 0 5.339633 7.900383 0.486929 33 1 0 4.803693 5.067493 3.491977 34 1 0 1.168353 6.308364 3.198594 35 1 0 -0.298581 9.996204 1.649606 36 1 0 2.576517 8.920320 6.595971 37 1 0 1.619101 4.621715 9.947163 38 1 0 1.191606 5.359518 11.987061 39 1 0 0.562552 6.197425 14.202335 40 1 0 0.636454 10.235970 12.710064 41 1 0 1.268406 9.385568 10.469750 42 1 0 4.668003 8.597187 4.970536 43 1 0 4.998704 6.932086 5.515106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060600 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799154 4.441009 4.571678 0.966543 0.000000 6 N 6.810116 5.668603 5.611164 4.194175 4.765853 7 N 6.490656 5.410730 3.612740 4.005719 4.648600 8 N 5.286451 5.479108 3.704669 2.858754 3.632378 9 N 2.601601 7.617745 4.740274 4.200511 4.263272 10 N 9.340379 14.577868 11.584309 11.709327 11.636441 11 C 7.241158 5.501695 4.854564 4.595956 5.169856 12 C 5.540847 5.628301 4.973950 3.035177 3.737540 13 C 4.252010 5.830473 2.983212 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617725 2.362279 2.463943 2.523165 16 C 5.027907 2.346032 3.632018 2.790917 2.478405 17 C 6.311526 1.347095 4.089987 4.177307 3.810504 18 C 7.048926 2.372398 3.624307 5.064249 4.818960 19 C 6.719477 3.629463 2.369356 4.898543 4.852067 20 C 5.545601 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803030 2.867072 2.393048 2.697841 22 C 1.769251 6.642369 4.177081 2.860971 2.989476 23 C 1.680796 8.372732 6.592479 4.418930 4.366416 24 C 2.560247 8.511944 6.059133 4.890757 4.877706 25 C 3.989369 9.735121 7.067090 6.350120 6.313191 26 C 4.673011 10.798741 8.420029 7.290134 7.217880 27 C 6.051739 11.974412 9.437325 8.631267 8.551711 28 C 6.758031 12.190222 9.294653 9.125738 9.065017 29 C 6.313457 11.265797 8.093153 8.402046 8.371047 30 C 5.006630 10.011873 6.888743 7.019509 7.004824 31 C 8.181778 13.498086 10.540469 10.550434 10.482271 32 H 8.287132 5.793909 5.429770 5.613581 6.125569 33 H 4.975812 6.014508 5.567985 2.730964 3.430483 34 H 4.736795 2.554546 4.532843 2.450270 1.971214 35 H 8.040358 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091036 2.197065 3.374685 3.660617 37 H 2.414053 9.141382 7.660414 5.190175 5.092495 38 H 4.382148 10.827290 8.803128 7.130236 7.041987 39 H 6.736116 12.823594 10.462716 9.411526 9.314586 40 H 7.149983 11.630219 8.229012 9.037237 9.019671 41 H 4.964121 9.353770 5.950234 6.595797 6.614320 42 H 4.915192 6.231100 2.319001 3.301506 4.064215 43 H 3.896485 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025305 0.000000 10 N 15.551495 14.356897 13.522652 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786721 14.303347 13 C 3.592297 2.430310 1.440389 4.667904 12.103730 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484951 3.304165 2.947598 4.639549 12.053991 16 C 4.470680 3.855121 3.565055 5.563306 12.892799 17 C 5.183194 4.477012 4.553465 6.595859 13.670327 18 C 5.880343 4.692807 5.039058 6.838393 13.650750 19 C 5.869879 4.233080 4.612011 6.140418 12.897861 20 C 5.192199 3.495022 3.581946 5.041733 12.115820 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833489 4.842469 1.342015 8.896677 23 C 8.440683 7.954815 6.795583 2.303909 7.769469 24 C 8.856841 8.010770 6.990410 1.335829 6.853888 25 C 10.279968 9.321068 8.355243 2.435634 5.383617 26 C 11.269788 10.483331 9.437151 3.713668 4.829004 27 C 12.590099 11.707269 10.705874 4.855388 3.506362 28 C 13.001989 11.894171 11.008786 5.056402 2.591694 29 C 12.161587 10.889683 10.103469 4.214294 3.507998 30 C 10.792313 9.567189 8.752190 2.829927 4.828909 31 C 14.406510 13.246618 12.391548 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573982 13.991203 34 H 4.291982 4.220797 3.696800 5.770763 13.118165 35 H 6.711778 5.591353 6.048736 7.763101 14.319473 36 H 6.271078 4.752663 4.175273 2.554824 9.726330 37 H 9.155210 8.850604 7.639326 3.340612 7.706685 38 H 11.112703 10.540576 9.409490 4.073006 5.627612 39 H 13.384511 12.610515 11.561257 5.818396 3.488867 40 H 12.663842 11.238484 10.557802 4.853407 3.490798 41 H 10.203347 8.824300 8.115025 2.468971 5.647608 42 H 4.204853 2.496857 2.051497 4.771776 11.977926 43 H 3.976944 3.229458 2.076828 4.558857 11.818882 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769865 2.560141 1.561567 0.000000 16 C 4.344732 3.973156 3.596001 2.563570 1.398167 17 C 4.845680 4.977283 4.736173 3.831991 2.395750 18 C 5.237580 5.728983 5.113320 4.359612 2.798074 19 C 5.075627 5.575958 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424131 22 C 6.825065 5.510215 3.564090 2.565697 3.609127 23 C 8.803737 7.155572 5.615324 4.720236 5.829932 24 C 9.012398 7.591635 5.669797 4.785901 5.750681 25 C 10.377491 9.017230 6.990699 6.156732 7.027686 26 C 11.481339 9.980394 8.107596 7.287125 8.231589 27 C 12.749029 11.304259 9.344433 8.548164 9.429206 28 C 13.017460 11.747236 9.604985 8.834262 9.585808 29 C 12.061745 10.948362 8.689274 7.934578 8.580565 30 C 10.717791 9.578398 7.347673 6.561149 7.249824 31 C 14.391938 13.155533 10.978042 10.229298 10.940317 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164413 34 H 4.495540 3.750860 3.837999 2.795637 2.181880 35 H 6.026126 6.686831 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627047 7.870234 6.525515 5.665560 6.792379 38 H 11.451117 9.812762 8.150103 7.331382 8.366544 39 H 13.614278 12.086437 10.224047 9.433934 10.358455 40 H 12.455972 11.492162 9.143874 8.431392 8.956572 41 H 10.017155 9.040458 6.715112 5.953649 6.519443 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670021 4.969602 4.268685 2.993037 22 C 4.481464 5.647097 6.067361 5.479542 4.284597 23 C 6.415133 7.602569 8.202284 7.778009 6.647911 24 C 6.527365 7.605178 7.972875 7.379807 6.293847 25 C 7.833038 8.820720 9.069371 8.415775 7.410310 26 C 8.945516 9.968928 10.312556 9.731092 8.717377 27 C 10.172296 11.132162 11.385272 10.759632 9.804042 28 C 10.416566 11.275406 11.357643 10.636020 9.763155 29 C 9.485412 10.280716 10.247323 9.451909 8.621118 30 C 8.160718 9.013756 9.047719 8.270406 7.369643 31 C 11.776439 12.586950 12.608378 11.867131 11.047799 32 H 5.000558 5.242005 5.486608 5.394497 5.087172 33 H 4.300764 5.449141 6.348507 6.247005 5.236291 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686669 37 H 7.272518 8.466191 9.145167 8.792230 7.676634 38 H 8.983738 10.075574 10.557815 10.066866 9.009474 39 H 11.049102 12.032710 12.347005 11.765509 10.798842 40 H 9.907608 10.605629 10.431884 9.570215 8.831502 41 H 7.503988 8.289222 8.208412 7.354852 6.493240 42 H 4.066160 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805571 9.842309 10.005824 11.351614 33 H 4.647158 5.271559 6.603274 7.213127 8.658097 34 H 3.873563 4.588303 6.223342 6.566676 7.935355 35 H 6.005842 7.061417 9.143267 8.881443 9.916284 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202554 4.841418 2.712798 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477439 3.778543 4.072690 2.667574 2.149547 42 H 2.693317 3.888081 6.087806 5.899804 7.096050 43 H 2.770718 3.486267 5.205683 5.384643 6.699867 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487114 13.738609 13.958706 12.959223 11.629333 33 H 9.506987 10.858693 11.417688 10.729376 9.360745 34 H 8.931430 10.213111 10.598294 9.781512 8.437791 35 H 11.154288 12.180986 12.101141 10.975355 9.830815 36 H 6.252443 7.325324 7.314283 6.223413 4.923614 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300024 9.451079 9.560136 8.541037 7.253111 43 H 7.708936 8.959675 9.316906 8.507564 7.182067 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836391 4.164470 0.000000 34 H 11.984581 5.223718 3.852471 0.000000 35 H 13.308261 6.126479 7.329374 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821532 37 H 6.598421 10.681201 7.211780 6.970735 10.070356 38 H 4.576424 12.486599 9.235741 8.839570 11.427269 39 H 2.672291 14.623027 11.574791 11.020963 13.143183 40 H 2.674147 13.303379 11.360114 10.304226 11.102500 41 H 4.593617 10.882894 8.934951 7.896133 8.979045 42 H 10.883979 4.586868 3.829267 4.541590 6.136186 43 H 10.691768 5.131900 2.758222 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607657 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548047 6.333963 4.960918 4.306063 0.000000 41 H 4.115066 4.805245 4.303163 4.959302 2.478216 42 H 2.668477 7.061656 8.473456 10.384589 8.879150 43 H 3.314865 6.033461 7.671581 9.781979 9.039486 41 42 43 41 H 0.000000 42 H 6.513076 0.000000 43 H 6.669572 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473972970 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000049 -0.000027 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2162 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1783 1289. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000169 0.000000061 0.000000184 2 9 -0.000001531 -0.000000405 0.000000717 3 9 -0.000000526 -0.000000203 -0.000000444 4 8 -0.000000578 -0.000000176 -0.000000017 5 1 -0.000000585 -0.000000153 0.000000265 6 7 -0.000001521 -0.000000549 -0.000000694 7 7 -0.000001208 -0.000000427 -0.000000825 8 7 -0.000000986 -0.000000374 -0.000000712 9 7 0.000000493 0.000000151 0.000000093 10 7 0.000002572 0.000000835 0.000000514 11 6 -0.000001539 -0.000000522 -0.000000814 12 6 -0.000001155 -0.000000428 -0.000000622 13 6 -0.000000584 -0.000000225 -0.000000608 14 6 -0.000000508 -0.000000204 -0.000000188 15 6 -0.000000764 -0.000000217 -0.000000017 16 6 -0.000001038 -0.000000286 0.000000286 17 6 -0.000001275 -0.000000354 0.000000454 18 6 -0.000001250 -0.000000376 0.000000304 19 6 -0.000000975 -0.000000256 0.000000041 20 6 -0.000000752 -0.000000265 -0.000000109 21 6 -0.000000107 -0.000000044 -0.000000123 22 6 0.000000199 0.000000064 0.000000011 23 6 0.000000621 0.000000240 0.000000299 24 6 0.000000793 0.000000247 0.000000203 25 6 0.000001164 0.000000360 0.000000268 26 6 0.000001443 0.000000487 0.000000394 27 6 0.000001811 0.000000587 0.000000460 28 6 0.000001892 0.000000627 0.000000391 29 6 0.000001613 0.000000518 0.000000263 30 6 0.000001247 0.000000399 0.000000209 31 6 0.000002274 0.000000727 0.000000431 32 1 -0.000001793 -0.000000631 -0.000000921 33 1 -0.000001025 -0.000000355 -0.000000530 34 1 -0.000001073 -0.000000297 0.000000391 35 1 -0.000001415 -0.000000383 0.000000481 36 1 -0.000000059 -0.000000035 -0.000000231 37 1 0.000000775 0.000000286 0.000000396 38 1 0.000001367 0.000000465 0.000000467 39 1 0.000002013 0.000000665 0.000000572 40 1 0.000001689 0.000000532 0.000000199 41 1 0.000001037 0.000000330 0.000000095 42 1 -0.000000517 -0.000000227 -0.000000792 43 1 -0.000000408 -0.000000190 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002572 RMS 0.000000790 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 0.000000010 Search for a local minimum. Step number 46 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 46 DE= -6.37D-12 DEPred=-1.59D-11 R= 4.01D-01 Trust test= 4.01D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 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 --- 0.00063 0.00269 0.00432 0.00509 0.00671 Eigenvalues --- 0.01168 0.01499 0.01571 0.01707 0.01800 Eigenvalues --- 0.01839 0.01887 0.01946 0.02058 0.02077 Eigenvalues --- 0.02083 0.02127 0.02139 0.02144 0.02181 Eigenvalues --- 0.02188 0.02199 0.02210 0.02217 0.02287 Eigenvalues --- 0.02353 0.02402 0.02467 0.02504 0.02519 Eigenvalues --- 0.02538 0.03821 0.04683 0.04946 0.05485 Eigenvalues --- 0.05570 0.06258 0.06689 0.07094 0.07339 Eigenvalues --- 0.07621 0.08495 0.09353 0.11354 0.12718 Eigenvalues --- 0.14824 0.15499 0.15847 0.15900 0.15992 Eigenvalues --- 0.15998 0.16008 0.16035 0.16039 0.16108 Eigenvalues --- 0.16157 0.16285 0.18916 0.21336 0.22059 Eigenvalues --- 0.22667 0.23011 0.23273 0.23775 0.23819 Eigenvalues --- 0.23874 0.23925 0.24221 0.24889 0.25017 Eigenvalues --- 0.25139 0.25430 0.25778 0.25866 0.26556 Eigenvalues --- 0.27571 0.28683 0.32178 0.33561 0.34363 Eigenvalues --- 0.34486 0.34843 0.34980 0.35259 0.35333 Eigenvalues --- 0.35367 0.35394 0.35447 0.35538 0.35815 Eigenvalues --- 0.35872 0.35948 0.36369 0.37122 0.40309 Eigenvalues --- 0.40684 0.40835 0.41263 0.41938 0.42508 Eigenvalues --- 0.43220 0.44317 0.45221 0.45793 0.46011 Eigenvalues --- 0.46651 0.46683 0.46971 0.47537 0.48811 Eigenvalues --- 0.49585 0.51007 0.51689 0.52442 0.52640 Eigenvalues --- 0.53963 0.54305 0.54468 0.56181 0.57454 Eigenvalues --- 0.59960 0.66184 1.26976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.42781238D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.71383 0.28617 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 0.00000 3.34340 R2 3.17624 -0.00000 -0.00000 0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 -0.00000 -0.00000 0.00000 -0.00000 2.49468 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 0.00000 -0.00000 0.00000 2.54312 R12 2.72194 0.00000 -0.00000 0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 0.00000 2.53604 R14 2.52435 -0.00000 -0.00000 0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 -0.00000 0.00000 2.19596 R16 2.04428 0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 -0.00000 0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 0.00000 2.79261 R23 2.64215 -0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 -0.00000 0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63752 0.00000 -0.00000 0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 -0.00000 0.00000 2.61873 R29 2.06049 0.00000 -0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 -0.00000 0.00000 -0.00000 2.58835 R31 2.60899 -0.00000 -0.00000 0.00000 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-0.00361 D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.922091D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200602 5.357297 7.722657 2 9 0 -0.349912 7.417956 1.469603 3 9 0 2.952302 10.149496 4.814116 4 8 0 2.729736 5.925648 5.047759 5 1 0 1.785125 5.732437 4.980046 6 7 0 5.158138 6.088278 1.631983 7 7 0 4.906020 8.150112 2.525591 8 7 0 4.745842 7.199218 3.471114 9 7 0 1.882673 7.727845 8.746253 10 7 0 -0.105227 9.146646 15.942550 11 6 0 5.151702 7.433660 1.444594 12 6 0 4.894487 5.980066 2.920980 13 6 0 4.414071 7.548999 4.828428 14 6 0 2.914216 7.317103 5.135081 15 6 0 2.014236 8.094532 4.123088 16 6 0 1.193726 7.391115 3.236048 17 6 0 0.433836 8.105586 2.322579 18 6 0 0.417235 9.501108 2.306402 19 6 0 1.256603 10.199065 3.160032 20 6 0 2.045122 9.486324 4.023918 21 6 0 2.562529 7.842268 6.470885 22 6 0 2.206049 7.121808 7.593365 23 6 0 1.769411 5.504773 9.340495 24 6 0 1.643081 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070117 6.427766 12.128690 27 6 0 0.716164 6.893109 13.384923 28 6 0 0.558539 8.268832 13.596120 29 6 0 0.758843 9.171482 12.542725 30 6 0 1.112046 8.695794 11.291385 31 6 0 0.192533 8.752921 14.890563 32 1 0 5.339637 7.900379 0.486932 33 1 0 4.803687 5.067489 3.491979 34 1 0 1.168352 6.308367 3.198590 35 1 0 -0.298572 9.996211 1.649600 36 1 0 2.576515 8.920320 6.595971 37 1 0 1.619096 4.621716 9.947162 38 1 0 1.191636 5.359520 11.987068 39 1 0 0.562583 6.197426 14.202343 40 1 0 0.636427 10.235967 12.710060 41 1 0 1.268378 9.385567 10.469744 42 1 0 4.668003 8.597183 4.970538 43 1 0 4.998699 6.932082 5.515108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060603 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441010 4.571678 0.966543 0.000000 6 N 6.810114 5.668600 5.611165 4.194175 4.765854 7 N 6.490655 5.410728 3.612741 4.005719 4.648601 8 N 5.286449 5.479106 3.704670 2.858754 3.632378 9 N 2.601601 7.617749 4.740274 4.200511 4.263272 10 N 9.340379 14.577875 11.584310 11.709327 11.636441 11 C 7.241156 5.501693 4.854565 4.595956 5.169857 12 C 5.540845 5.628299 4.973951 3.035177 3.737540 13 C 4.252007 5.830472 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525935 3.617725 2.362279 2.463943 2.523165 16 C 5.027910 2.346032 3.632018 2.790917 2.478406 17 C 6.311528 1.347095 4.089987 4.177306 3.810505 18 C 7.048928 2.372398 3.624307 5.064249 4.818961 19 C 6.719479 3.629464 2.369356 4.898543 4.852067 20 C 5.545602 4.066800 1.373748 3.767672 3.882454 21 C 2.805888 5.803031 2.867072 2.393048 2.697841 22 C 1.769251 6.642371 4.177081 2.860971 2.989476 23 C 1.680796 8.372737 6.592479 4.418930 4.366416 24 C 2.560246 8.511950 6.059133 4.890757 4.877706 25 C 3.989369 9.735127 7.067090 6.350120 6.313192 26 C 4.673011 10.798754 8.420028 7.290133 7.217882 27 C 6.051739 11.974424 9.437325 8.631267 8.551713 28 C 6.758031 12.190229 9.294653 9.125737 9.065017 29 C 6.313457 11.265798 8.093155 8.402046 8.371045 30 C 5.006630 10.011873 6.888745 7.019508 7.004821 31 C 8.181777 13.498093 10.540470 10.550434 10.482271 32 H 8.287130 5.793906 5.429772 5.613581 6.125570 33 H 4.975809 6.014506 5.567986 2.730963 3.430484 34 H 4.736798 2.554547 4.532843 2.450269 1.971215 35 H 8.040361 2.585040 4.539365 6.106358 5.797709 36 H 3.755778 6.091036 2.197065 3.374685 3.660616 37 H 2.414053 9.141387 7.660414 5.190175 5.092495 38 H 4.382148 10.827308 8.803127 7.130236 7.041992 39 H 6.736116 12.823611 10.462715 9.411526 9.314589 40 H 7.149983 11.630215 8.229014 9.037237 9.019668 41 H 4.964121 9.353764 5.950237 6.595796 6.614316 42 H 4.915190 6.231099 2.319002 3.301506 4.064215 43 H 3.896482 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001855 6.929328 6.025304 0.000000 10 N 15.551494 14.356897 13.522651 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516454 12 C 1.320126 2.205803 1.345761 6.786720 14.303345 13 C 3.592297 2.430310 1.440389 4.667903 12.103729 14 C 4.337844 3.386832 2.477406 3.778009 11.369506 15 C 4.484951 3.304164 2.947598 4.639550 12.053994 16 C 4.470679 3.855120 3.565054 5.563308 12.892803 17 C 5.183192 4.477011 4.553464 6.595863 13.670333 18 C 5.880341 4.692806 5.039057 6.838396 13.650757 19 C 5.869879 4.233080 4.612011 6.140421 12.897866 20 C 5.192200 3.495022 3.581946 5.041735 12.115823 21 C 5.764428 4.599137 3.765501 2.377520 9.926267 22 C 6.732093 5.833488 4.842468 1.342015 8.896677 23 C 8.440681 7.954813 6.795581 2.303909 7.769469 24 C 8.856839 8.010769 6.990408 1.335829 6.853888 25 C 10.279967 9.321067 8.355241 2.435634 5.383617 26 C 11.269783 10.483327 9.437146 3.713668 4.829004 27 C 12.590095 11.707265 10.705869 4.855388 3.506362 28 C 13.001988 11.894171 11.008784 5.056402 2.591694 29 C 12.161588 10.889685 10.103470 4.214294 3.507998 30 C 10.792314 9.567192 8.752192 2.829927 4.828909 31 C 14.406508 13.246617 12.391547 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433985 33 H 2.151099 3.232173 2.132615 6.573980 13.991201 34 H 4.291980 4.220795 3.696799 5.770766 13.118169 35 H 6.711776 5.591352 6.048735 7.763105 14.319482 36 H 6.271078 4.752664 4.175274 2.554825 9.726331 37 H 9.155207 8.850603 7.639323 3.340612 7.706683 38 H 11.112695 10.540569 9.409482 4.073005 5.627612 39 H 13.384505 12.610510 11.561251 5.818396 3.488867 40 H 12.663845 11.238488 10.557806 4.853408 3.490798 41 H 10.203351 8.824305 8.115030 2.468972 5.647608 42 H 4.204853 2.496856 2.051497 4.771775 11.977925 43 H 3.976944 3.229458 2.076828 4.558855 11.818879 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769865 2.560141 1.561567 0.000000 16 C 4.344731 3.973155 3.596001 2.563569 1.398167 17 C 4.845678 4.977281 4.736173 3.831991 2.395749 18 C 5.237579 5.728982 5.113320 4.359612 2.798074 19 C 5.075626 5.575957 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825064 5.510214 3.564089 2.565697 3.609128 23 C 8.803735 7.155570 5.615322 4.720235 5.829934 24 C 9.012397 7.591633 5.669795 4.785900 5.750683 25 C 10.377490 9.017228 6.990697 6.156732 7.027688 26 C 11.481335 9.980389 8.107590 7.287124 8.231593 27 C 12.749026 11.304254 9.344428 8.548164 9.429210 28 C 13.017459 11.747234 9.604984 8.834262 9.585811 29 C 12.061747 10.948363 8.689276 7.934579 8.580566 30 C 10.717794 9.578399 7.347675 6.561150 7.249824 31 C 14.391938 13.155531 10.978040 10.229299 10.940319 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495538 3.750858 3.837998 2.795637 2.181880 35 H 6.026125 6.686830 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627045 7.870231 6.525513 5.665560 6.792380 38 H 11.451110 9.812754 8.150094 7.331380 8.366549 39 H 13.614273 12.086430 10.224040 9.433933 10.358459 40 H 12.455976 11.492165 9.143879 8.431393 8.956572 41 H 10.017159 9.040462 6.715119 5.953651 6.519442 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541374 4.670022 4.969603 4.268686 2.993037 22 C 4.481466 5.647100 6.067364 5.479544 4.284598 23 C 6.415136 7.602573 8.202289 7.778012 6.647913 24 C 6.527369 7.605182 7.972880 7.379811 6.293849 25 C 7.833042 8.820725 9.069377 8.415779 7.410312 26 C 8.945524 9.968938 10.312566 9.731099 8.717381 27 C 10.172303 11.132173 11.385283 10.759639 9.804046 28 C 10.416571 11.275412 11.357650 10.636025 9.763158 29 C 9.485413 10.280716 10.247324 9.451911 8.621119 30 C 8.160718 9.013756 9.047719 8.270407 7.369643 31 C 11.776443 12.586956 12.608385 11.867136 11.047802 32 H 5.000557 5.242003 5.486607 5.394496 5.087173 33 H 4.300762 5.449140 6.348506 6.247004 5.236290 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686669 37 H 7.272521 8.466195 9.145172 8.792233 7.676635 38 H 8.983748 10.075588 10.557829 10.066875 9.009478 39 H 11.049111 12.032723 12.347018 11.765518 10.798847 40 H 9.907606 10.605626 10.431882 9.570215 8.831502 41 H 7.503984 8.289216 8.208408 7.354850 6.493239 42 H 4.066160 5.018119 5.097424 4.181101 2.926800 43 H 4.458996 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470535 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971949 3.755124 2.420680 30 C 5.105843 4.165289 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805571 9.842308 10.005822 11.351613 33 H 4.647157 5.271557 6.603271 7.213124 8.658095 34 H 3.873563 4.588305 6.223345 6.566679 7.935359 35 H 6.005843 7.061420 9.143272 8.881449 9.916291 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240861 2.943643 38 H 6.202553 4.841417 2.712798 2.746677 2.167458 39 H 8.153572 6.872703 5.057051 4.651567 3.403768 40 H 6.954636 6.192113 5.917923 4.623381 3.405000 41 H 4.477441 3.778543 4.072689 2.667574 2.149547 42 H 2.693317 3.888080 6.087804 5.899802 7.096048 43 H 2.770717 3.486265 5.205679 5.384639 6.699863 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487110 13.738606 13.958706 12.959225 11.629335 33 H 9.506980 10.858687 11.417685 10.729376 9.360745 34 H 8.931438 10.213118 10.598298 9.781512 8.437790 35 H 11.154300 12.180999 12.101149 10.975357 9.830816 36 H 6.252442 7.325324 7.314284 6.223415 4.923616 37 H 2.884833 4.218141 5.266985 5.308235 4.319971 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300017 9.451073 9.560134 8.541040 7.253114 43 H 7.708927 8.959666 9.316902 8.507566 7.182070 31 32 33 34 35 31 C 0.000000 32 H 15.319402 0.000000 33 H 12.836388 4.164470 0.000000 34 H 11.984585 5.223717 3.852469 0.000000 35 H 13.308269 6.126477 7.329373 4.260449 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821533 37 H 6.598420 10.681199 7.211777 6.970738 10.070361 38 H 4.576424 12.486593 9.235731 8.839581 11.427285 39 H 2.672291 14.623023 11.574783 11.020972 13.143199 40 H 2.674147 13.303384 11.360116 10.304224 11.102498 41 H 4.593617 10.882899 8.934955 7.896128 8.979040 42 H 10.883978 4.586868 3.829267 4.541589 6.136185 43 H 10.691765 5.131900 2.758222 4.519606 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607655 2.210948 0.000000 39 H 8.326281 4.658932 2.450558 0.000000 40 H 6.548049 6.333961 4.960918 4.306063 0.000000 41 H 4.115069 4.805244 4.303163 4.959302 2.478216 42 H 2.668477 7.061654 8.473446 10.384581 8.879156 43 H 3.314866 6.033458 7.671567 9.781967 9.039491 41 42 43 41 H 0.000000 42 H 6.513084 0.000000 43 H 6.669580 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167523 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473789309 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000013 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2503. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2932 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2503. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2167 1835. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 4 cycles NFock= 4 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 0.000000152 0.000000079 0.000000263 2 9 -0.000001530 -0.000000404 0.000000717 3 9 -0.000000505 -0.000000171 -0.000000419 4 8 -0.000000554 -0.000000168 -0.000000015 5 1 -0.000000591 -0.000000160 0.000000264 6 7 -0.000001514 -0.000000518 -0.000000736 7 7 -0.000001223 -0.000000467 -0.000000799 8 7 -0.000000971 -0.000000352 -0.000000684 9 7 0.000000544 0.000000112 0.000000068 10 7 0.000002568 0.000000838 0.000000518 11 6 -0.000001532 -0.000000567 -0.000000831 12 6 -0.000001164 -0.000000382 -0.000000624 13 6 -0.000000581 -0.000000245 -0.000000632 14 6 -0.000000513 -0.000000145 -0.000000173 15 6 -0.000000738 -0.000000340 0.000000049 16 6 -0.000001036 -0.000000276 0.000000277 17 6 -0.000001284 -0.000000394 0.000000438 18 6 -0.000001324 -0.000000500 0.000000262 19 6 -0.000000991 0.000000066 0.000000016 20 6 -0.000000703 -0.000000385 -0.000000089 21 6 -0.000000145 -0.000000062 -0.000000083 22 6 0.000000168 0.000000078 0.000000026 23 6 0.000000650 0.000000225 0.000000225 24 6 0.000000756 0.000000271 0.000000148 25 6 0.000001166 0.000000376 0.000000257 26 6 0.000001427 0.000000472 0.000000427 27 6 0.000001779 0.000000663 0.000000480 28 6 0.000001878 0.000000618 0.000000442 29 6 0.000001616 0.000000478 0.000000312 30 6 0.000001260 0.000000421 0.000000210 31 6 0.000002305 0.000000690 0.000000332 32 1 -0.000001794 -0.000000633 -0.000000916 33 1 -0.000001022 -0.000000366 -0.000000523 34 1 -0.000001075 -0.000000283 0.000000386 35 1 -0.000001413 -0.000000370 0.000000480 36 1 -0.000000050 -0.000000058 -0.000000233 37 1 0.000000785 0.000000299 0.000000394 38 1 0.000001359 0.000000457 0.000000460 39 1 0.000002005 0.000000667 0.000000549 40 1 0.000001707 0.000000531 0.000000193 41 1 0.000001055 0.000000326 0.000000100 42 1 -0.000000520 -0.000000234 -0.000000788 43 1 -0.000000408 -0.000000187 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002568 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000030 Search for a local minimum. Step number 47 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 47 DE= -3.96D-11 DEPred=-1.92D-12 R= 2.06D+01 Trust test= 2.06D+01 RLast= 2.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 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 --- 0.00063 0.00275 0.00432 0.00510 0.00669 Eigenvalues --- 0.01164 0.01503 0.01571 0.01709 0.01800 Eigenvalues --- 0.01837 0.01886 0.01920 0.02059 0.02077 Eigenvalues --- 0.02084 0.02127 0.02139 0.02144 0.02181 Eigenvalues --- 0.02188 0.02200 0.02210 0.02217 0.02294 Eigenvalues --- 0.02354 0.02403 0.02464 0.02504 0.02521 Eigenvalues --- 0.02542 0.03816 0.04674 0.04943 0.05485 Eigenvalues --- 0.05575 0.06246 0.06690 0.07124 0.07333 Eigenvalues --- 0.07634 0.08495 0.09348 0.11457 0.12725 Eigenvalues --- 0.14902 0.15497 0.15831 0.15898 0.15990 Eigenvalues --- 0.15999 0.16007 0.16036 0.16040 0.16108 Eigenvalues --- 0.16157 0.16287 0.18892 0.21278 0.22060 Eigenvalues --- 0.22666 0.23009 0.23299 0.23766 0.23815 Eigenvalues --- 0.23858 0.23926 0.24232 0.24878 0.25012 Eigenvalues --- 0.25134 0.25437 0.25797 0.25870 0.26576 Eigenvalues --- 0.27564 0.28696 0.32196 0.33673 0.34362 Eigenvalues --- 0.34508 0.34839 0.34981 0.35259 0.35333 Eigenvalues --- 0.35366 0.35393 0.35447 0.35538 0.35816 Eigenvalues --- 0.35871 0.35968 0.36360 0.37064 0.40293 Eigenvalues --- 0.40675 0.40846 0.41238 0.41946 0.42509 Eigenvalues --- 0.43200 0.44356 0.45176 0.45783 0.46016 Eigenvalues --- 0.46660 0.46688 0.46955 0.47525 0.48841 Eigenvalues --- 0.49627 0.51081 0.51690 0.52471 0.52645 Eigenvalues --- 0.54009 0.54284 0.54485 0.56192 0.57463 Eigenvalues --- 0.59967 0.66313 1.26966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-9.05097566D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.28682680D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 -0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 -0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 -0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 -0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 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0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 -0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00001 0.00001 3.13751 D5 -2.86446 -0.00000 0.00000 0.00001 0.00001 -2.86446 D6 -0.76026 0.00000 0.00000 0.00001 0.00001 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 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-3.13896 D63 -3.10807 0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08496 -0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 -0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 -0.00000 0.00000 -0.00000 -0.00000 -0.03646 D68 3.05114 0.00000 0.00000 -0.00000 -0.00000 3.05114 D69 3.06302 0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08270 -0.00000 0.00000 0.00001 0.00001 0.08270 D72 -3.11815 -0.00000 0.00000 0.00001 0.00001 -3.11814 D73 -3.06582 -0.00000 0.00000 0.00000 0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00313 D76 3.13500 0.00000 0.00000 0.00000 0.00000 3.13500 D77 -3.13212 -0.00000 0.00000 -0.00001 -0.00001 -3.13213 D78 -0.00026 -0.00000 0.00000 -0.00001 -0.00001 -0.00026 D79 -3.09281 -0.00000 0.00000 -0.00007 -0.00007 -3.09288 D80 0.04960 -0.00000 0.00000 -0.00007 -0.00007 0.04952 D81 0.05906 -0.00000 0.00000 -0.00008 -0.00008 0.05898 D82 -3.08172 -0.00000 0.00000 -0.00007 -0.00007 -3.08180 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00001 -0.00001 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13516 D87 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00001 0.00001 3.13673 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-8.271153D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200632 5.357294 7.722663 2 9 0 -0.349937 7.417919 1.469643 3 9 0 2.952294 10.149493 4.814111 4 8 0 2.729769 5.925644 5.047764 5 1 0 1.785160 5.732423 4.980053 6 7 0 5.158137 6.088303 1.631965 7 7 0 4.906011 8.150133 2.525578 8 7 0 4.745848 7.199236 3.471100 9 7 0 1.882688 7.727841 8.746254 10 7 0 -0.105255 9.146659 15.942535 11 6 0 5.151689 7.433685 1.444578 12 6 0 4.894498 5.980087 2.920963 13 6 0 4.414084 7.549013 4.828417 14 6 0 2.914234 7.317101 5.135083 15 6 0 2.014237 8.094520 4.123098 16 6 0 1.193722 7.391094 3.236069 17 6 0 0.433816 8.105557 2.322608 18 6 0 0.417204 9.501079 2.306427 19 6 0 1.256576 10.199046 3.160045 20 6 0 2.045111 9.486312 4.023925 21 6 0 2.562550 7.842265 6.470888 22 6 0 2.206072 7.121805 7.593368 23 6 0 1.769431 5.504771 9.340498 24 6 0 1.643092 6.851458 9.725532 25 6 0 1.270722 7.321067 11.068396 26 6 0 1.070029 6.427763 12.128667 27 6 0 0.716068 6.893108 13.384898 28 6 0 0.558526 8.268838 13.596111 29 6 0 0.758919 9.171492 12.542736 30 6 0 1.112128 8.695800 11.291400 31 6 0 0.192512 8.752931 14.890550 32 1 0 5.339614 7.900407 0.486915 33 1 0 4.803709 5.067508 3.491961 34 1 0 1.168355 6.308346 3.198614 35 1 0 -0.298615 9.996174 1.649633 36 1 0 2.576531 8.920317 6.595973 37 1 0 1.619124 4.621712 9.947166 38 1 0 1.191477 5.359511 11.987032 39 1 0 0.562416 6.197423 14.202301 40 1 0 0.636566 10.235983 12.710084 41 1 0 1.268528 9.385576 10.469774 42 1 0 4.668006 8.597200 4.970526 43 1 0 4.998725 6.932102 5.515093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060584 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799152 4.441004 4.571679 0.966543 0.000000 6 N 6.810126 5.668607 5.611156 4.194177 4.765849 7 N 6.490664 5.410741 3.612732 4.005722 4.648600 8 N 5.286460 5.479112 3.704663 2.858755 3.632376 9 N 2.601600 7.617726 4.740274 4.200511 4.263271 10 N 9.340380 14.577827 11.584304 11.709327 11.636438 11 C 7.241166 5.501706 4.854555 4.595959 5.169855 12 C 5.540858 5.628302 4.973943 3.035177 3.737535 13 C 4.252018 5.830476 2.983208 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525928 3.617724 2.362279 2.463943 2.523163 16 C 5.027896 2.346032 3.632018 2.790918 2.478400 17 C 6.311512 1.347095 4.089987 4.177307 3.810500 18 C 7.048914 2.372398 3.624307 5.064249 4.818957 19 C 6.719470 3.629464 2.369356 4.898544 4.852066 20 C 5.545597 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803025 2.867073 2.393048 2.697844 22 C 1.769250 6.642355 4.177082 2.860972 2.989476 23 C 1.680796 8.372707 6.592480 4.418931 4.366412 24 C 2.560247 8.511918 6.059133 4.890758 4.877704 25 C 3.989369 9.735090 7.067089 6.350120 6.313189 26 C 4.673012 10.798681 8.420031 7.290134 7.217867 27 C 6.051740 11.974352 9.437326 8.631267 8.551700 28 C 6.758032 12.190185 9.294649 9.125738 9.065015 29 C 6.313458 11.265788 8.093146 8.402046 8.371054 30 C 5.006630 10.011869 6.888737 7.019509 7.004832 31 C 8.181779 13.498047 10.540465 10.550434 10.482269 32 H 8.287140 5.793922 5.429762 5.613584 6.125568 33 H 4.975824 6.014505 5.567979 2.730961 3.430476 34 H 4.736783 2.554546 4.532844 2.450271 1.971208 35 H 8.040345 2.585040 4.539365 6.106359 5.797706 36 H 3.755778 6.091033 2.197067 3.374685 3.660620 37 H 2.414052 9.141355 7.660415 5.190174 5.092491 38 H 4.382150 10.827210 8.803136 7.130238 7.041966 39 H 6.736117 12.823517 10.462718 9.411526 9.314568 40 H 7.149984 11.630227 8.229001 9.037237 9.019684 41 H 4.964121 9.353795 5.950223 6.595797 6.614339 42 H 4.915199 6.231103 2.318997 3.301506 4.064215 43 H 3.896500 6.723829 3.876965 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001861 6.929331 6.025310 0.000000 10 N 15.551504 14.356900 13.522660 7.599435 0.000000 11 C 1.358385 1.319931 2.080016 8.005459 15.516459 12 C 1.320126 2.205802 1.345761 6.786727 14.303358 13 C 3.592297 2.430310 1.440389 4.667911 12.103740 14 C 4.337843 3.386833 2.477406 3.778009 11.369504 15 C 4.484948 3.304167 2.947598 4.639540 12.053976 16 C 4.470682 3.855130 3.565059 5.563292 12.892774 17 C 5.183195 4.477020 4.553468 6.595842 13.670293 18 C 5.880339 4.692810 5.039058 6.838377 13.650715 19 C 5.869873 4.233080 4.612009 6.140407 12.897835 20 C 5.192193 3.495020 3.581942 5.041726 12.115804 21 C 5.764428 4.599137 3.765501 2.377519 9.926265 22 C 6.732098 5.833492 4.842474 1.342015 8.896677 23 C 8.440695 7.954823 6.795594 2.303909 7.769472 24 C 8.856849 8.010776 6.990419 1.335829 6.853889 25 C 10.279978 9.321074 8.355252 2.435633 5.383617 26 C 11.269811 10.483351 9.437176 3.713669 4.829003 27 C 12.590120 11.707287 10.705897 4.855388 3.506361 28 C 13.001998 11.894176 11.008795 5.056401 2.591694 29 C 12.161583 10.889674 10.103463 4.214292 3.507998 30 C 10.792308 9.567180 8.752183 2.829924 4.828908 31 C 14.406518 13.246621 12.391556 6.454446 1.162050 32 H 2.151231 2.099171 3.122429 8.955267 16.433987 33 H 2.151099 3.232173 2.132615 6.573989 13.991218 34 H 4.291989 4.220809 3.696807 5.770750 13.118141 35 H 6.711774 5.591357 6.048736 7.763083 14.319432 36 H 6.271074 4.752660 4.175271 2.554824 9.726327 37 H 9.155221 8.850613 7.639337 3.340613 7.706690 38 H 11.112738 10.540610 9.409529 4.073009 5.627611 39 H 13.384540 12.610541 11.561289 5.818397 3.488867 40 H 12.663829 11.238464 10.557786 4.853404 3.490798 41 H 10.203330 8.824276 8.115003 2.468967 5.647608 42 H 4.204853 2.496855 2.051497 4.771782 11.977934 43 H 3.976945 3.229458 2.076828 4.558870 11.818901 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257511 1.548347 0.000000 15 C 4.177892 3.769862 2.560141 1.561567 0.000000 16 C 4.344739 3.973156 3.596004 2.563570 1.398167 17 C 4.845686 4.977281 4.736175 3.831991 2.395749 18 C 5.237581 5.728979 5.113321 4.359612 2.798073 19 C 5.075623 5.575953 4.447021 3.867068 2.435271 20 C 4.529584 4.650714 3.164233 2.587572 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424128 22 C 6.825068 5.510220 3.564096 2.565697 3.609121 23 C 8.803746 7.155585 5.615335 4.720236 5.829923 24 C 9.012405 7.591646 5.669807 4.785901 5.750671 25 C 10.377498 9.017241 6.990709 6.156732 7.027675 26 C 11.481359 9.980421 8.107624 7.287128 8.231571 27 C 12.749047 11.304283 9.344458 8.548166 9.429187 28 C 13.017465 11.747247 9.604995 8.834261 9.585795 29 C 12.061738 10.948360 8.689268 7.934574 8.580559 30 C 10.717784 9.578394 7.347665 6.561146 7.249820 31 C 14.391943 13.155544 10.978051 10.229297 10.940302 32 H 1.081787 3.132148 4.452946 5.275242 4.931292 33 H 3.148279 1.080315 2.845310 3.366100 4.164408 34 H 4.495551 3.750864 3.838003 2.795638 2.181881 35 H 6.026128 6.686827 6.188926 5.445016 3.883761 36 H 5.947973 5.246296 2.895053 2.195119 2.667064 37 H 9.627057 7.870247 6.525525 5.665560 6.792370 38 H 11.451149 9.812802 8.150146 7.331388 8.366521 39 H 13.614304 12.086470 10.224081 9.433937 10.358431 40 H 12.455955 11.492150 9.143856 8.431386 8.956571 41 H 10.017135 9.040440 6.715087 5.953643 6.519448 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765268 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400194 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541369 4.670017 4.969598 4.268683 2.993035 22 C 4.481453 5.647085 6.067351 5.479535 4.284592 23 C 6.415116 7.602549 8.202266 7.777997 6.647904 24 C 6.527348 7.605156 7.972855 7.379794 6.293838 25 C 7.833018 8.820694 9.069346 8.415757 7.410299 26 C 8.945480 9.968880 10.312510 9.731061 8.717360 27 C 10.172260 11.132114 11.385225 10.759599 9.804024 28 C 10.416544 11.275376 11.357612 10.635998 9.763142 29 C 9.485405 10.280707 10.247313 9.451900 8.621110 30 C 8.160715 9.013752 9.047714 8.270401 7.369638 31 C 11.776415 12.586918 12.608345 11.867107 11.047784 32 H 5.000566 5.242013 5.486610 5.394493 5.087168 33 H 4.300760 5.449136 6.348501 6.246999 5.236284 34 H 1.083692 2.130000 3.399084 3.891890 3.398427 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942035 4.849404 4.837374 3.896541 2.686669 37 H 7.272501 8.466169 9.145148 8.792218 7.676626 38 H 8.983690 10.075511 10.557756 10.066828 9.009454 39 H 11.049056 12.032648 12.346945 11.765469 10.798820 40 H 9.907611 10.605634 10.431887 9.570215 8.831498 41 H 7.504002 8.289241 8.208431 7.354863 6.493243 42 H 4.066163 5.018122 5.097425 4.181101 2.926799 43 H 4.458999 5.692746 6.155121 5.497531 4.179881 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556027 1.470536 0.000000 26 C 6.019876 4.726651 3.019100 2.506587 1.400873 27 C 7.218998 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216953 4.262233 2.791924 29 C 6.472037 5.549028 4.971952 3.755124 2.420680 30 C 5.105838 4.165286 3.797464 2.476987 1.401704 31 C 8.794152 7.743634 6.621200 5.691853 4.221568 32 H 6.597226 7.805574 9.842318 10.005829 11.351619 33 H 4.647158 5.271565 6.603289 7.213140 8.658111 34 H 3.873559 4.588293 6.223325 6.566659 7.935335 35 H 6.005838 7.061405 9.143245 8.881419 9.916255 36 H 1.085375 2.089661 4.455310 3.865957 4.925983 37 H 4.831824 3.483581 1.081864 2.240862 2.943647 38 H 6.202561 4.841422 2.712798 2.746679 2.167458 39 H 8.153575 6.872705 5.057052 4.651568 3.403768 40 H 6.954629 6.192110 5.917926 4.623381 3.405000 41 H 4.477431 3.778539 4.072692 2.667574 2.149547 42 H 2.693317 3.888086 6.087817 5.899814 7.096060 43 H 2.770720 3.486277 5.205703 5.384661 6.699886 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418012 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487131 13.738624 13.958709 12.959214 11.629324 33 H 9.507016 10.858721 11.417703 10.729377 9.360743 34 H 8.931393 10.213075 10.598272 9.781506 8.437789 35 H 11.154233 12.180929 12.101104 10.975343 9.830810 36 H 6.252446 7.325326 7.314281 6.223406 4.923608 37 H 2.884835 4.218145 5.266991 5.308242 4.319977 38 H 1.084423 2.128841 3.384368 3.876482 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158886 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300053 9.451105 9.560145 8.541026 7.253098 43 H 7.708981 8.959716 9.316925 8.507561 7.182060 31 32 33 34 35 31 C 0.000000 32 H 15.319405 0.000000 33 H 12.836406 4.164470 0.000000 34 H 11.984558 5.223731 3.852470 0.000000 35 H 13.308221 6.126482 7.329368 4.260448 0.000000 36 H 8.632009 6.781993 5.425804 4.510810 5.821531 37 H 6.598426 10.681210 7.211795 6.970716 10.070334 38 H 4.576423 12.486628 9.235785 8.839520 11.427198 39 H 2.672291 14.623050 11.574828 11.020916 13.143111 40 H 2.674147 13.303361 11.360105 10.304231 11.102506 41 H 4.593616 10.882874 8.934936 7.896148 8.979068 42 H 10.883987 4.586867 3.829268 4.541594 6.136187 43 H 10.691787 5.131900 2.758225 4.519611 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533997 0.000000 38 H 6.607665 2.210946 0.000000 39 H 8.326286 4.658934 2.450557 0.000000 40 H 6.548037 6.333969 4.960918 4.306063 0.000000 41 H 4.115054 4.805251 4.303163 4.959302 2.478216 42 H 2.668473 7.061666 8.473502 10.384626 8.879125 43 H 3.314864 6.033480 7.671648 9.782033 9.039466 41 42 43 41 H 0.000000 42 H 6.513042 0.000000 43 H 6.669541 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167517 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6477324930 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.000072 -0.000041 0.000024 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2900. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2615 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3073 2925. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000173 0.000000040 0.000000125 2 9 -0.000001503 -0.000000381 0.000000724 3 9 -0.000000557 -0.000000252 -0.000000496 4 8 -0.000000530 -0.000000244 -0.000000051 5 1 -0.000000600 -0.000000132 0.000000277 6 7 -0.000001494 -0.000000558 -0.000000688 7 7 -0.000001240 -0.000000449 -0.000000879 8 7 -0.000000932 -0.000000409 -0.000000683 9 7 0.000000515 0.000000212 0.000000007 10 7 0.000002580 0.000000835 0.000000508 11 6 -0.000001543 -0.000000460 -0.000000813 12 6 -0.000001185 -0.000000423 -0.000000617 13 6 -0.000000640 -0.000000252 -0.000000598 14 6 -0.000000473 -0.000000075 -0.000000192 15 6 -0.000000746 -0.000000237 0.000000038 16 6 -0.000001068 -0.000000265 0.000000259 17 6 -0.000001308 -0.000000320 0.000000415 18 6 -0.000001153 -0.000000277 0.000000364 19 6 -0.000000988 -0.000000580 0.000000063 20 6 -0.000000785 -0.000000050 -0.000000143 21 6 -0.000000118 -0.000000075 -0.000000242 22 6 0.000000201 0.000000110 0.000000098 23 6 0.000000587 0.000000243 0.000000341 24 6 0.000000723 0.000000184 0.000000340 25 6 0.000001184 0.000000396 0.000000269 26 6 0.000001453 0.000000472 0.000000365 27 6 0.000001817 0.000000623 0.000000471 28 6 0.000001900 0.000000619 0.000000377 29 6 0.000001598 0.000000519 0.000000272 30 6 0.000001258 0.000000365 0.000000181 31 6 0.000002246 0.000000744 0.000000472 32 1 -0.000001785 -0.000000637 -0.000000931 33 1 -0.000001029 -0.000000359 -0.000000512 34 1 -0.000001077 -0.000000314 0.000000402 35 1 -0.000001435 -0.000000401 0.000000491 36 1 -0.000000062 -0.000000010 -0.000000225 37 1 0.000000778 0.000000255 0.000000442 38 1 0.000001402 0.000000437 0.000000435 39 1 0.000002020 0.000000660 0.000000580 40 1 0.000001679 0.000000535 0.000000199 41 1 0.000001031 0.000000334 0.000000077 42 1 -0.000000487 -0.000000217 -0.000000785 43 1 -0.000000408 -0.000000206 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002580 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000035 Search for a local minimum. Step number 48 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 48 DE= 8.19D-12 DEPred=-8.27D-12 R=-9.90D-01 Trust test=-9.90D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 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 --- 0.00066 0.00267 0.00426 0.00507 0.00666 Eigenvalues --- 0.01165 0.01497 0.01570 0.01707 0.01800 Eigenvalues --- 0.01839 0.01877 0.01952 0.02061 0.02077 Eigenvalues --- 0.02084 0.02129 0.02139 0.02144 0.02181 Eigenvalues --- 0.02188 0.02199 0.02210 0.02217 0.02293 Eigenvalues --- 0.02355 0.02403 0.02469 0.02507 0.02522 Eigenvalues --- 0.02542 0.03822 0.04682 0.04947 0.05485 Eigenvalues --- 0.05558 0.06246 0.06694 0.07089 0.07338 Eigenvalues --- 0.07625 0.08495 0.09351 0.11361 0.12721 Eigenvalues --- 0.14849 0.15490 0.15838 0.15898 0.15991 Eigenvalues --- 0.15999 0.16006 0.16033 0.16040 0.16113 Eigenvalues --- 0.16157 0.16284 0.18904 0.21310 0.22060 Eigenvalues --- 0.22669 0.23012 0.23283 0.23757 0.23827 Eigenvalues --- 0.23876 0.23931 0.24219 0.24873 0.25018 Eigenvalues --- 0.25141 0.25441 0.25809 0.25866 0.26554 Eigenvalues --- 0.27553 0.28687 0.32190 0.33598 0.34359 Eigenvalues --- 0.34492 0.34842 0.34981 0.35258 0.35335 Eigenvalues --- 0.35367 0.35395 0.35447 0.35537 0.35817 Eigenvalues --- 0.35873 0.35953 0.36373 0.37066 0.40313 Eigenvalues --- 0.40645 0.40845 0.41250 0.41941 0.42509 Eigenvalues --- 0.43227 0.44302 0.45166 0.45783 0.46006 Eigenvalues --- 0.46652 0.46691 0.46976 0.47550 0.48838 Eigenvalues --- 0.49628 0.51019 0.51706 0.52436 0.52648 Eigenvalues --- 0.53995 0.54284 0.54464 0.56152 0.57454 Eigenvalues --- 0.59974 0.66229 1.26941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.01284760D-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: 0.34170 0.65830 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 -0.00000 0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 -0.00000 0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 -0.00000 0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 -0.00000 0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 -0.00000 0.00000 2.52435 R15 2.19596 0.00000 -0.00000 0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 -0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 -0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R29 2.06049 0.00000 -0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 -0.00000 0.00000 -0.00000 2.58835 R31 2.60899 0.00000 -0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 -0.00000 0.00000 2.05106 R33 2.65759 -0.00000 -0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 -0.00000 0.00000 2.04443 R35 2.77891 -0.00000 -0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 -0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 -0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 0.00000 0.00000 -0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 -0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 -0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 -0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 -0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 -0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 0.00000 0.00000 -0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 -0.00000 -0.00000 -0.00000 -0.00000 2.25318 A8 1.95706 -0.00000 -0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 -0.00000 0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 -0.00000 0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 -0.00000 0.00000 2.21694 A14 2.14113 -0.00000 -0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 -0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 -0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 -0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 -0.00000 -0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 -0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 -0.00000 0.00000 -0.00000 1.95707 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0.00000 0.00000 3.13500 D77 -3.13213 -0.00000 0.00001 -0.00000 0.00001 -3.13213 D78 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D79 -3.09288 0.00000 0.00005 0.00000 0.00005 -3.09283 D80 0.04952 0.00000 0.00005 0.00000 0.00005 0.04957 D81 0.05898 0.00000 0.00005 -0.00000 0.00005 0.05903 D82 -3.08180 0.00000 0.00005 -0.00000 0.00005 -3.08175 D83 -3.13860 -0.00000 -0.00000 0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D87 3.13885 -0.00000 0.00000 -0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 -0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 -0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D93 3.13673 -0.00000 -0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.685801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200611 5.357296 7.722658 2 9 0 -0.349921 7.417944 1.469617 3 9 0 2.952299 10.149495 4.814114 4 8 0 2.729747 5.925647 5.047760 5 1 0 1.785137 5.732432 4.980048 6 7 0 5.158140 6.088285 1.631978 7 7 0 4.906016 8.150119 2.525586 8 7 0 4.745844 7.199224 3.471109 9 7 0 1.882678 7.727844 8.746253 10 7 0 -0.105235 9.146650 15.942546 11 6 0 5.151698 7.433668 1.444589 12 6 0 4.894493 5.980073 2.920975 13 6 0 4.414075 7.549004 4.828424 14 6 0 2.914222 7.317102 5.135081 15 6 0 2.014236 8.094528 4.123091 16 6 0 1.193725 7.391108 3.236055 17 6 0 0.433829 8.105576 2.322589 18 6 0 0.417223 9.501099 2.306411 19 6 0 1.256593 10.199059 3.160037 20 6 0 2.045118 9.486320 4.023920 21 6 0 2.562536 7.842268 6.470885 22 6 0 2.206056 7.121807 7.593365 23 6 0 1.769417 5.504773 9.340495 24 6 0 1.643083 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070087 6.427765 12.128682 27 6 0 0.716131 6.893108 13.384914 28 6 0 0.558535 8.268834 13.596117 29 6 0 0.758870 9.171486 12.542729 30 6 0 1.112074 8.695796 11.291390 31 6 0 0.192527 8.752924 14.890558 32 1 0 5.339629 7.900387 0.486926 33 1 0 4.803697 5.067496 3.491974 34 1 0 1.168353 6.308360 3.198598 35 1 0 -0.298588 9.996198 1.649613 36 1 0 2.576520 8.920320 6.595972 37 1 0 1.619105 4.621715 9.947163 38 1 0 1.191581 5.359517 11.987055 39 1 0 0.562526 6.197424 14.202328 40 1 0 0.636475 10.235972 12.710068 41 1 0 1.268429 9.385570 10.469755 42 1 0 4.668004 8.597189 4.970534 43 1 0 4.998708 6.932090 5.515104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060596 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799153 4.441008 4.571678 0.966543 0.000000 6 N 6.810118 5.668605 5.611163 4.194175 4.765852 7 N 6.490658 5.410733 3.612739 4.005719 4.648600 8 N 5.286453 5.479109 3.704668 2.858754 3.632377 9 N 2.601601 7.617741 4.740274 4.200511 4.263272 10 N 9.340379 14.577859 11.584308 11.709327 11.636441 11 C 7.241159 5.501698 4.854563 4.595956 5.169855 12 C 5.540849 5.628302 4.973949 3.035177 3.737539 13 C 4.252011 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525932 3.617725 2.362279 2.463943 2.523165 16 C 5.027904 2.346032 3.632018 2.790917 2.478404 17 C 6.311522 1.347095 4.089987 4.177307 3.810503 18 C 7.048923 2.372398 3.624307 5.064249 4.818959 19 C 6.719476 3.629464 2.369356 4.898544 4.852067 20 C 5.545600 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803029 2.867072 2.393048 2.697842 22 C 1.769250 6.642365 4.177081 2.860971 2.989476 23 C 1.680796 8.372726 6.592479 4.418930 4.366415 24 C 2.560246 8.511938 6.059133 4.890757 4.877706 25 C 3.989369 9.735114 7.067090 6.350120 6.313191 26 C 4.673011 10.798729 8.420029 7.290133 7.217877 27 C 6.051739 11.974399 9.437325 8.631267 8.551709 28 C 6.758031 12.190214 9.294652 9.125738 9.065017 29 C 6.313457 11.265795 8.093152 8.402046 8.371049 30 C 5.006630 10.011872 6.888742 7.019509 7.004826 31 C 8.181778 13.498078 10.540468 10.550434 10.482271 32 H 8.287133 5.793912 5.429769 5.613581 6.125568 33 H 4.975814 6.014509 5.567984 2.730963 3.430482 34 H 4.736793 2.554546 4.532843 2.450270 1.971213 35 H 8.040354 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091035 2.197065 3.374685 3.660618 37 H 2.414053 9.141376 7.660414 5.190175 5.092494 38 H 4.382148 10.827274 8.803129 7.130236 7.041983 39 H 6.736116 12.823578 10.462716 9.411526 9.314582 40 H 7.149983 11.630220 8.229010 9.037237 9.019674 41 H 4.964121 9.353774 5.950232 6.595797 6.614324 42 H 4.915193 6.231100 2.319001 3.301506 4.064215 43 H 3.896488 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929329 6.025306 0.000000 10 N 15.551497 14.356898 13.522654 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205802 1.345761 6.786722 14.303348 13 C 3.592297 2.430310 1.440389 4.667906 12.103732 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484951 3.304165 2.947598 4.639547 12.053988 16 C 4.470682 3.855123 3.565056 5.563302 12.892794 17 C 5.183196 4.477014 4.553466 6.595855 13.670320 18 C 5.880343 4.692808 5.039058 6.838389 13.650742 19 C 5.869880 4.233081 4.612012 6.140415 12.897855 20 C 5.192199 3.495022 3.581945 5.041731 12.115817 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732095 5.833489 4.842470 1.342015 8.896677 23 C 8.440685 7.954816 6.795585 2.303909 7.769469 24 C 8.856842 8.010771 6.990412 1.335829 6.853888 25 C 10.279970 9.321069 8.355245 2.435633 5.383617 26 C 11.269792 10.483334 9.437155 3.713668 4.829004 27 C 12.590103 11.707272 10.705878 4.855388 3.506361 28 C 13.001991 11.894172 11.008787 5.056402 2.591694 29 C 12.161586 10.889681 10.103468 4.214294 3.507998 30 C 10.792312 9.567188 8.752189 2.829926 4.828908 31 C 14.406511 13.246618 12.391550 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573983 13.991206 34 H 4.291984 4.220799 3.696802 5.770760 13.118160 35 H 6.711779 5.591355 6.048737 7.763096 14.319464 36 H 6.271077 4.752662 4.175273 2.554824 9.726329 37 H 9.155211 8.850606 7.639328 3.340612 7.706685 38 H 11.112709 10.540582 9.409497 4.073006 5.627612 39 H 13.384516 12.610520 11.561263 5.818396 3.488867 40 H 12.663840 11.238480 10.557799 4.853407 3.490797 41 H 10.203344 8.824296 8.115021 2.468970 5.647608 42 H 4.204853 2.496856 2.051497 4.771778 11.977928 43 H 3.976944 3.229458 2.076828 4.558860 11.818886 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344734 3.973157 3.596002 2.563570 1.398167 17 C 4.845682 4.977284 4.736174 3.831991 2.395749 18 C 5.237581 5.728983 5.113321 4.359612 2.798074 19 C 5.075627 5.575958 4.447022 3.867067 2.435271 20 C 4.529588 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510216 3.564091 2.565697 3.609125 23 C 8.803738 7.155575 5.615326 4.720236 5.829930 24 C 9.012400 7.591637 5.669799 4.785900 5.750679 25 C 10.377493 9.017232 6.990701 6.156732 7.027683 26 C 11.481343 9.980399 8.107601 7.287126 8.231585 27 C 12.749033 11.304263 9.344438 8.548165 9.429202 28 C 13.017461 11.747238 9.604987 8.834261 9.585805 29 C 12.061744 10.948362 8.689273 7.934577 8.580564 30 C 10.717790 9.578397 7.347671 6.561149 7.249823 31 C 14.391939 13.155535 10.978044 10.229298 10.940314 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495542 3.750862 3.838000 2.795637 2.181880 35 H 6.026128 6.686832 6.188926 5.445016 3.883761 36 H 5.947976 5.246298 2.895054 2.195119 2.667064 37 H 9.627048 7.870236 6.525517 5.665560 6.792376 38 H 11.451123 9.812769 8.150111 7.331382 8.366539 39 H 13.614283 12.086442 10.224053 9.433934 10.358450 40 H 12.455969 11.492160 9.143871 8.431391 8.956572 41 H 10.017151 9.040455 6.715108 5.953649 6.519444 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541372 4.670020 4.969601 4.268685 2.993036 22 C 4.481461 5.647094 6.067358 5.479540 4.284596 23 C 6.415129 7.602564 8.202280 7.778006 6.647909 24 C 6.527361 7.605173 7.972870 7.379804 6.293845 25 C 7.833034 8.820714 9.069366 8.415771 7.410308 26 C 8.945509 9.968918 10.312546 9.731086 8.717373 27 C 10.172288 11.132152 11.385262 10.759625 9.804038 28 C 10.416562 11.275400 11.357637 10.636015 9.763152 29 C 9.485411 10.280713 10.247320 9.451907 8.621116 30 C 8.160717 9.013754 9.047717 8.270404 7.369641 31 C 11.776434 12.586943 12.608371 11.867126 11.047795 32 H 5.000560 5.242007 5.486610 5.394497 5.087172 33 H 4.300764 5.449142 6.348507 6.247005 5.236290 34 H 1.083692 2.130000 3.399084 3.891890 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896541 2.686669 37 H 7.272514 8.466185 9.145163 8.792227 7.676632 38 H 8.983728 10.075561 10.557803 10.066858 9.009469 39 H 11.049092 12.032697 12.346992 11.765500 10.798837 40 H 9.907609 10.605629 10.431884 9.570215 8.831501 41 H 7.503990 8.289225 8.208415 7.354854 6.493241 42 H 4.066161 5.018120 5.097425 4.181102 2.926800 43 H 4.458998 5.692745 6.155121 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216952 4.262233 2.791923 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105841 4.165288 3.797462 2.476987 1.401704 31 C 8.794153 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805572 9.842311 10.005824 11.351615 33 H 4.647158 5.271560 6.603277 7.213129 8.658100 34 H 3.873562 4.588301 6.223338 6.566672 7.935351 35 H 6.005840 7.061414 9.143261 8.881437 9.916277 36 H 1.085375 2.089661 4.455310 3.865957 4.925983 37 H 4.831824 3.483581 1.081864 2.240861 2.943644 38 H 6.202555 4.841418 2.712797 2.746677 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954634 6.192112 5.917924 4.623381 3.405000 41 H 4.477438 3.778542 4.072690 2.667574 2.149547 42 H 2.693317 3.888082 6.087808 5.899806 7.096052 43 H 2.770718 3.486269 5.205687 5.384646 6.699871 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487117 13.738612 13.958707 12.959222 11.629331 33 H 9.506992 10.858698 11.417691 10.729376 9.360744 34 H 8.931423 10.213103 10.598289 9.781510 8.437790 35 H 11.154276 12.180974 12.101133 10.975352 9.830813 36 H 6.252444 7.325324 7.314283 6.223412 4.923613 37 H 2.884833 4.218142 5.266987 5.308237 4.319973 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300029 9.451084 9.560138 8.541035 7.253109 43 H 7.708944 8.959682 9.316909 8.507564 7.182066 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836393 4.164470 0.000000 34 H 11.984576 5.223721 3.852472 0.000000 35 H 13.308252 6.126481 7.329374 4.260448 0.000000 36 H 8.632011 6.781996 5.425806 4.510811 5.821532 37 H 6.598422 10.681202 7.211783 6.970730 10.070351 38 H 4.576424 12.486604 9.235748 8.839560 11.427254 39 H 2.672291 14.623031 11.574798 11.020953 13.143168 40 H 2.674147 13.303376 11.360112 10.304227 11.102500 41 H 4.593617 10.882891 8.934948 7.896136 8.979049 42 H 10.883981 4.586868 3.829267 4.541591 6.136186 43 H 10.691771 5.131900 2.758222 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607658 2.210947 0.000000 39 H 8.326283 4.658932 2.450558 0.000000 40 H 6.548045 6.333963 4.960918 4.306063 0.000000 41 H 4.115064 4.805246 4.303163 4.959302 2.478216 42 H 2.668476 7.061658 8.473464 10.384596 8.879145 43 H 3.314865 6.033465 7.671594 9.781989 9.039482 41 42 43 41 H 0.000000 42 H 6.513070 0.000000 43 H 6.669566 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167521 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474847101 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2678. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1697 178. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2678. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1711 224. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 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 0.000000186 0.000000060 0.000000132 2 9 -0.000001521 -0.000000389 0.000000734 3 9 -0.000000520 -0.000000206 -0.000000450 4 8 -0.000000554 -0.000000176 -0.000000012 5 1 -0.000000604 -0.000000158 0.000000265 6 7 -0.000001522 -0.000000506 -0.000000719 7 7 -0.000001210 -0.000000460 -0.000000810 8 7 -0.000000983 -0.000000339 -0.000000683 9 7 0.000000511 0.000000232 0.000000053 10 7 0.000002573 0.000000831 0.000000493 11 6 -0.000001538 -0.000000559 -0.000000832 12 6 -0.000001153 -0.000000414 -0.000000627 13 6 -0.000000586 -0.000000240 -0.000000649 14 6 -0.000000480 -0.000000160 -0.000000227 15 6 -0.000000802 -0.000000201 -0.000000033 16 6 -0.000001039 -0.000000294 0.000000298 17 6 -0.000001259 -0.000000315 0.000000439 18 6 -0.000001175 -0.000000232 0.000000387 19 6 -0.000001014 -0.000000579 0.000000005 20 6 -0.000000807 -0.000000142 -0.000000159 21 6 -0.000000097 -0.000000034 -0.000000196 22 6 0.000000169 0.000000019 0.000000063 23 6 0.000000622 0.000000203 0.000000326 24 6 0.000000775 0.000000213 0.000000251 25 6 0.000001153 0.000000400 0.000000279 26 6 0.000001421 0.000000460 0.000000425 27 6 0.000001792 0.000000583 0.000000463 28 6 0.000001892 0.000000608 0.000000400 29 6 0.000001632 0.000000524 0.000000248 30 6 0.000001267 0.000000411 0.000000192 31 6 0.000002262 0.000000745 0.000000480 32 1 -0.000001795 -0.000000632 -0.000000913 33 1 -0.000001024 -0.000000370 -0.000000519 34 1 -0.000001071 -0.000000292 0.000000390 35 1 -0.000001407 -0.000000404 0.000000499 36 1 -0.000000055 -0.000000010 -0.000000224 37 1 0.000000768 0.000000257 0.000000419 38 1 0.000001366 0.000000456 0.000000460 39 1 0.000002007 0.000000665 0.000000568 40 1 0.000001696 0.000000543 0.000000203 41 1 0.000001048 0.000000328 0.000000095 42 1 -0.000000519 -0.000000228 -0.000000784 43 1 -0.000000403 -0.000000199 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002573 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000022 Search for a local minimum. Step number 49 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 49 DE= 1.50D-11 DEPred=-1.69D-11 R=-8.90D-01 Trust test=-8.90D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 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 --- 0.00062 0.00275 0.00430 0.00512 0.00675 Eigenvalues --- 0.01165 0.01504 0.01572 0.01709 0.01800 Eigenvalues --- 0.01836 0.01891 0.01923 0.02061 0.02077 Eigenvalues --- 0.02085 0.02127 0.02139 0.02144 0.02181 Eigenvalues --- 0.02188 0.02200 0.02210 0.02217 0.02296 Eigenvalues --- 0.02355 0.02404 0.02465 0.02506 0.02523 Eigenvalues --- 0.02551 0.03823 0.04672 0.04945 0.05491 Eigenvalues --- 0.05573 0.06249 0.06696 0.07124 0.07337 Eigenvalues --- 0.07629 0.08495 0.09345 0.11396 0.12727 Eigenvalues --- 0.14924 0.15488 0.15829 0.15901 0.15991 Eigenvalues --- 0.16000 0.16007 0.16033 0.16041 0.16115 Eigenvalues --- 0.16157 0.16269 0.18929 0.21258 0.22061 Eigenvalues --- 0.22669 0.23010 0.23300 0.23769 0.23823 Eigenvalues --- 0.23861 0.23935 0.24225 0.24881 0.25014 Eigenvalues --- 0.25138 0.25449 0.25828 0.25878 0.26577 Eigenvalues --- 0.27560 0.28700 0.32199 0.33711 0.34361 Eigenvalues --- 0.34480 0.34836 0.34981 0.35256 0.35334 Eigenvalues --- 0.35366 0.35391 0.35448 0.35539 0.35818 Eigenvalues --- 0.35870 0.35976 0.36355 0.37039 0.40324 Eigenvalues --- 0.40631 0.40860 0.41240 0.41949 0.42510 Eigenvalues --- 0.43222 0.44394 0.45226 0.45794 0.46003 Eigenvalues --- 0.46661 0.46695 0.46963 0.47559 0.48863 Eigenvalues --- 0.49659 0.51120 0.51685 0.52448 0.52661 Eigenvalues --- 0.54000 0.54294 0.54476 0.56138 0.57444 Eigenvalues --- 0.59970 0.66313 1.26940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.50020682D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.77818 0.22182 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 -0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 -0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 -0.00000 0.00000 0.00000 2.65761 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 -0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 -0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 -0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 -0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 -0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 -0.00000 -0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 -0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 -0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 -0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 -0.00000 0.00000 2.64884 R38 2.61845 0.00000 -0.00000 0.00000 -0.00000 2.61845 R39 2.04926 0.00000 -0.00000 0.00000 -0.00000 2.04926 R40 2.64701 0.00000 -0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 -0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 -0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 -0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 -0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 -0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 0.00000 1.90745 A3 1.78742 0.00000 -0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 0.00000 0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.372658D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200616 5.357295 7.722659 2 9 0 -0.349925 7.417938 1.469623 3 9 0 2.952299 10.149494 4.814113 4 8 0 2.729752 5.925646 5.047761 5 1 0 1.785142 5.732430 4.980049 6 7 0 5.158139 6.088289 1.631975 7 7 0 4.906015 8.150122 2.525584 8 7 0 4.745845 7.199227 3.471107 9 7 0 1.882680 7.727843 8.746254 10 7 0 -0.105241 9.146652 15.942543 11 6 0 5.151696 7.433672 1.444586 12 6 0 4.894494 5.980076 2.920972 13 6 0 4.414078 7.549006 4.828422 14 6 0 2.914225 7.317102 5.135082 15 6 0 2.014236 8.094527 4.123093 16 6 0 1.193724 7.391105 3.236059 17 6 0 0.433825 8.105572 2.322594 18 6 0 0.417219 9.501095 2.306415 19 6 0 1.256589 10.199055 3.160039 20 6 0 2.045117 9.486318 4.023922 21 6 0 2.562539 7.842267 6.470886 22 6 0 2.206060 7.121807 7.593366 23 6 0 1.769420 5.504772 9.340496 24 6 0 1.643086 6.851459 9.725531 25 6 0 1.270721 7.321067 11.068397 26 6 0 1.070074 6.427765 12.128678 27 6 0 0.716117 6.893109 13.384911 28 6 0 0.558533 8.268835 13.596115 29 6 0 0.758880 9.171487 12.542730 30 6 0 1.112086 8.695797 11.291392 31 6 0 0.192523 8.752926 14.890556 32 1 0 5.339625 7.900392 0.486923 33 1 0 4.803701 5.067498 3.491971 34 1 0 1.168353 6.308358 3.198602 35 1 0 -0.298595 9.996193 1.649619 36 1 0 2.576523 8.920319 6.595972 37 1 0 1.619109 4.621714 9.947164 38 1 0 1.191558 5.359516 11.987050 39 1 0 0.562501 6.197424 14.202322 40 1 0 0.636495 10.235975 12.710071 41 1 0 1.268451 9.385571 10.469759 42 1 0 4.668005 8.597191 4.970532 43 1 0 4.998712 6.932092 5.515101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060593 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799152 4.441007 4.571679 0.966543 0.000000 6 N 6.810120 5.668606 5.611161 4.194176 4.765852 7 N 6.490659 5.410735 3.612736 4.005719 4.648600 8 N 5.286455 5.479110 3.704667 2.858754 3.632377 9 N 2.601601 7.617737 4.740275 4.200511 4.263271 10 N 9.340379 14.577850 11.584308 11.709327 11.636439 11 C 7.241161 5.501700 4.854560 4.595957 5.169856 12 C 5.540851 5.628303 4.973948 3.035177 3.737539 13 C 4.252013 5.830475 2.983210 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525931 3.617725 2.362279 2.463943 2.523164 16 C 5.027903 2.346032 3.632018 2.790917 2.478403 17 C 6.311520 1.347095 4.089987 4.177307 3.810503 18 C 7.048921 2.372398 3.624307 5.064249 4.818959 19 C 6.719474 3.629463 2.369356 4.898543 4.852066 20 C 5.545600 4.066800 1.373748 3.767673 3.882453 21 C 2.805889 5.803028 2.867073 2.393048 2.697842 22 C 1.769250 6.642363 4.177082 2.860972 2.989475 23 C 1.680796 8.372722 6.592480 4.418931 4.366414 24 C 2.560247 8.511933 6.059134 4.890758 4.877705 25 C 3.989369 9.735108 7.067091 6.350120 6.313190 26 C 4.673011 10.798717 8.420030 7.290134 7.217874 27 C 6.051739 11.974388 9.437326 8.631267 8.551706 28 C 6.758031 12.190207 9.294652 9.125738 9.065016 29 C 6.313457 11.265792 8.093151 8.402046 8.371049 30 C 5.006630 10.011870 6.888742 7.019509 7.004827 31 C 8.181778 13.498070 10.540468 10.550434 10.482270 32 H 8.287135 5.793915 5.429767 5.613581 6.125569 33 H 4.975817 6.014509 5.567983 2.730963 3.430482 34 H 4.736790 2.554546 4.532843 2.450270 1.971212 35 H 8.040352 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091034 2.197066 3.374685 3.660618 37 H 2.414053 9.141371 7.660415 5.190175 5.092493 38 H 4.382149 10.827259 8.803132 7.130237 7.041979 39 H 6.736116 12.823564 10.462717 9.411526 9.314579 40 H 7.149984 11.630220 8.229008 9.037237 9.019675 41 H 4.964121 9.353778 5.950231 6.595797 6.614327 42 H 4.915195 6.231101 2.319000 3.301506 4.064215 43 H 3.896491 6.723828 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929329 6.025307 0.000000 10 N 15.551499 14.356899 13.522656 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516457 12 C 1.320126 2.205802 1.345761 6.786724 14.303351 13 C 3.592297 2.430310 1.440389 4.667907 12.103734 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484951 3.304165 2.947599 4.639545 12.053985 16 C 4.470683 3.855124 3.565057 5.563300 12.892789 17 C 5.183196 4.477015 4.553467 6.595852 13.670313 18 C 5.880343 4.692809 5.039059 6.838385 13.650735 19 C 5.869878 4.233080 4.612011 6.140413 12.897850 20 C 5.192198 3.495021 3.581945 5.041730 12.115814 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440688 7.954818 6.795588 2.303909 7.769470 24 C 8.856844 8.010773 6.990414 1.335829 6.853888 25 C 10.279972 9.321070 8.355247 2.435633 5.383617 26 C 11.269797 10.483338 9.437160 3.713668 4.829004 27 C 12.590107 11.707276 10.705883 4.855388 3.506361 28 C 13.001993 11.894173 11.008789 5.056402 2.591694 29 C 12.161586 10.889680 10.103467 4.214293 3.507998 30 C 10.792311 9.567186 8.752188 2.829926 4.828908 31 C 14.406513 13.246619 12.391552 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955266 16.433986 33 H 2.151099 3.232173 2.132615 6.573985 13.991209 34 H 4.291986 4.220801 3.696804 5.770757 13.118155 35 H 6.711779 5.591356 6.048738 7.763092 14.319455 36 H 6.271077 4.752662 4.175272 2.554824 9.726329 37 H 9.155214 8.850608 7.639330 3.340613 7.706686 38 H 11.112716 10.540589 9.409505 4.073007 5.627612 39 H 13.384522 12.610525 11.561269 5.818396 3.488867 40 H 12.663838 11.238477 10.557796 4.853406 3.490798 41 H 10.203341 8.824291 8.115017 2.468969 5.647608 42 H 4.204853 2.496856 2.051497 4.771779 11.977930 43 H 3.976944 3.229458 2.076828 4.558862 11.818890 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344735 3.973158 3.596003 2.563570 1.398167 17 C 4.845683 4.977284 4.736175 3.831991 2.395750 18 C 5.237582 5.728983 5.113321 4.359612 2.798074 19 C 5.075626 5.575957 4.447021 3.867067 2.435270 20 C 4.529587 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424129 22 C 6.825066 5.510217 3.564092 2.565697 3.609124 23 C 8.803740 7.155578 5.615329 4.720236 5.829928 24 C 9.012401 7.591640 5.669801 4.785901 5.750677 25 C 10.377494 9.017235 6.990703 6.156732 7.027681 26 C 11.481347 9.980404 8.107607 7.287126 8.231582 27 C 12.749036 11.304268 9.344443 8.548165 9.429199 28 C 13.017462 11.747241 9.604989 8.834261 9.585803 29 C 12.061742 10.948362 8.689272 7.934577 8.580562 30 C 10.717789 9.578397 7.347670 6.561148 7.249822 31 C 14.391940 13.155538 10.978046 10.229298 10.940311 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495545 3.750863 3.838001 2.795637 2.181880 35 H 6.026129 6.686832 6.188926 5.445016 3.883761 36 H 5.947975 5.246298 2.895054 2.195119 2.667064 37 H 9.627051 7.870239 6.525519 5.665561 6.792375 38 H 11.451129 9.812777 8.150119 7.331384 8.366535 39 H 13.614288 12.086449 10.224060 9.433935 10.358445 40 H 12.455966 11.492158 9.143868 8.431390 8.956571 41 H 10.017147 9.040452 6.715103 5.953647 6.519445 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541371 4.670019 4.969600 4.268684 2.993036 22 C 4.481459 5.647092 6.067356 5.479538 4.284595 23 C 6.415126 7.602561 8.202276 7.778004 6.647908 24 C 6.527358 7.605169 7.972867 7.379801 6.293844 25 C 7.833030 8.820709 9.069361 8.415767 7.410306 26 C 8.945502 9.968909 10.312538 9.731080 8.717370 27 C 10.172281 11.132143 11.385253 10.759618 9.804035 28 C 10.416557 11.275393 11.357630 10.636010 9.763150 29 C 9.485409 10.280711 10.247317 9.451904 8.621115 30 C 8.160716 9.013753 9.047715 8.270403 7.369640 31 C 11.776429 12.586937 12.608364 11.867121 11.047792 32 H 5.000562 5.242009 5.486610 5.394496 5.087171 33 H 4.300764 5.449142 6.348507 6.247004 5.236289 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837374 3.896540 2.686669 37 H 7.272511 8.466182 9.145159 8.792225 7.676631 38 H 8.983719 10.075549 10.557792 10.066851 9.009466 39 H 11.049084 12.032686 12.346981 11.765492 10.798833 40 H 9.907608 10.605629 10.431883 9.570214 8.831500 41 H 7.503992 8.289228 8.208418 7.354855 6.493241 42 H 4.066162 5.018122 5.097426 4.181102 2.926800 43 H 4.458998 5.692745 6.155122 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524176 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726650 3.019099 2.506586 1.400873 27 C 7.218997 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216952 4.262233 2.791924 29 C 6.472040 5.549029 4.971950 3.755124 2.420680 30 C 5.105841 4.165288 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842313 10.005826 11.351616 33 H 4.647158 5.271562 6.603281 7.213132 8.658103 34 H 3.873561 4.588299 6.223335 6.566669 7.935347 35 H 6.005839 7.061411 9.143257 8.881432 9.916271 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202557 4.841419 2.712797 2.746678 2.167458 39 H 8.153574 6.872704 5.057051 4.651567 3.403768 40 H 6.954633 6.192112 5.917925 4.623381 3.405000 41 H 4.477436 3.778541 4.072690 2.667574 2.149547 42 H 2.693317 3.888083 6.087811 5.899808 7.096054 43 H 2.770719 3.486271 5.205691 5.384650 6.699875 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487120 13.738615 13.958708 12.959220 11.629330 33 H 9.506998 10.858704 11.417694 10.729377 9.360745 34 H 8.931416 10.213096 10.598285 9.781508 8.437789 35 H 11.154265 12.180963 12.101125 10.975348 9.830811 36 H 6.252444 7.325325 7.314282 6.223411 4.923612 37 H 2.884833 4.218143 5.266988 5.308238 4.319974 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300035 9.451089 9.560139 8.541033 7.253106 43 H 7.708953 8.959690 9.316913 8.507564 7.182065 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836397 4.164470 0.000000 34 H 11.984572 5.223723 3.852473 0.000000 35 H 13.308243 6.126482 7.329374 4.260448 0.000000 36 H 8.632011 6.781995 5.425806 4.510810 5.821531 37 H 6.598423 10.681204 7.211786 6.970727 10.070346 38 H 4.576424 12.486610 9.235757 8.839551 11.427240 39 H 2.672291 14.623036 11.574805 11.020944 13.143154 40 H 2.674147 13.303373 11.360111 10.304227 11.102500 41 H 4.593617 10.882887 8.934946 7.896137 8.979051 42 H 10.883982 4.586868 3.829267 4.541592 6.136187 43 H 10.691775 5.131900 2.758222 4.519609 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607660 2.210947 0.000000 39 H 8.326284 4.658932 2.450558 0.000000 40 H 6.548043 6.333965 4.960918 4.306063 0.000000 41 H 4.115062 4.805247 4.303163 4.959302 2.478216 42 H 2.668476 7.061660 8.473473 10.384603 8.879141 43 H 3.314865 6.033469 7.671606 9.781999 9.039479 41 42 43 41 H 0.000000 42 H 6.513064 0.000000 43 H 6.669561 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167519 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475019768 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000011 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2537. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2615 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2482 1735. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000176 0.000000071 0.000000160 2 9 -0.000001536 -0.000000408 0.000000714 3 9 -0.000000521 -0.000000207 -0.000000435 4 8 -0.000000562 -0.000000163 -0.000000018 5 1 -0.000000587 -0.000000152 0.000000266 6 7 -0.000001511 -0.000000541 -0.000000709 7 7 -0.000001222 -0.000000427 -0.000000818 8 7 -0.000000965 -0.000000364 -0.000000711 9 7 0.000000518 0.000000174 0.000000098 10 7 0.000002579 0.000000826 0.000000488 11 6 -0.000001538 -0.000000549 -0.000000808 12 6 -0.000001167 -0.000000418 -0.000000631 13 6 -0.000000589 -0.000000232 -0.000000616 14 6 -0.000000505 -0.000000204 -0.000000210 15 6 -0.000000769 -0.000000195 0.000000008 16 6 -0.000001037 -0.000000310 0.000000286 17 6 -0.000001265 -0.000000330 0.000000442 18 6 -0.000001213 -0.000000289 0.000000357 19 6 -0.000000975 -0.000000430 0.000000046 20 6 -0.000000794 -0.000000190 -0.000000173 21 6 -0.000000114 -0.000000038 -0.000000131 22 6 0.000000178 0.000000041 0.000000020 23 6 0.000000625 0.000000224 0.000000307 24 6 0.000000763 0.000000261 0.000000217 25 6 0.000001159 0.000000380 0.000000277 26 6 0.000001445 0.000000484 0.000000376 27 6 0.000001813 0.000000533 0.000000453 28 6 0.000001906 0.000000601 0.000000345 29 6 0.000001622 0.000000557 0.000000209 30 6 0.000001257 0.000000374 0.000000185 31 6 0.000002235 0.000000779 0.000000566 32 1 -0.000001793 -0.000000632 -0.000000918 33 1 -0.000001023 -0.000000355 -0.000000527 34 1 -0.000001074 -0.000000296 0.000000389 35 1 -0.000001418 -0.000000396 0.000000478 36 1 -0.000000055 -0.000000031 -0.000000228 37 1 0.000000777 0.000000273 0.000000407 38 1 0.000001376 0.000000467 0.000000470 39 1 0.000002016 0.000000666 0.000000586 40 1 0.000001683 0.000000543 0.000000210 41 1 0.000001034 0.000000328 0.000000100 42 1 -0.000000519 -0.000000228 -0.000000790 43 1 -0.000000409 -0.000000193 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002579 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000017 Search for a local minimum. Step number 50 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 50 DE= -1.36D-12 DEPred=-1.37D-12 R= 9.94D-01 Trust test= 9.94D-01 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 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 --- 0.00064 0.00269 0.00424 0.00509 0.00664 Eigenvalues --- 0.01166 0.01499 0.01572 0.01708 0.01800 Eigenvalues --- 0.01839 0.01881 0.01948 0.02061 0.02077 Eigenvalues --- 0.02085 0.02128 0.02139 0.02144 0.02181 Eigenvalues --- 0.02188 0.02199 0.02210 0.02218 0.02294 Eigenvalues --- 0.02357 0.02404 0.02470 0.02507 0.02523 Eigenvalues --- 0.02555 0.03825 0.04681 0.04948 0.05494 Eigenvalues --- 0.05570 0.06237 0.06699 0.07090 0.07346 Eigenvalues --- 0.07623 0.08495 0.09349 0.11314 0.12723 Eigenvalues --- 0.14860 0.15484 0.15840 0.15895 0.15993 Eigenvalues --- 0.15999 0.16007 0.16033 0.16042 0.16115 Eigenvalues --- 0.16157 0.16268 0.18922 0.21315 0.22061 Eigenvalues --- 0.22671 0.23012 0.23282 0.23773 0.23824 Eigenvalues --- 0.23872 0.23940 0.24220 0.24883 0.25016 Eigenvalues --- 0.25142 0.25455 0.25839 0.25886 0.26572 Eigenvalues --- 0.27561 0.28688 0.32196 0.33602 0.34360 Eigenvalues --- 0.34490 0.34839 0.34980 0.35258 0.35335 Eigenvalues --- 0.35367 0.35392 0.35447 0.35538 0.35819 Eigenvalues --- 0.35872 0.35953 0.36350 0.37058 0.40349 Eigenvalues --- 0.40673 0.40847 0.41260 0.41948 0.42510 Eigenvalues --- 0.43245 0.44335 0.45185 0.45764 0.45998 Eigenvalues --- 0.46661 0.46700 0.46980 0.47566 0.48853 Eigenvalues --- 0.49656 0.51034 0.51697 0.52416 0.52663 Eigenvalues --- 0.53981 0.54332 0.54472 0.56097 0.57414 Eigenvalues --- 0.59973 0.66210 1.26936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-4.91996321D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.40638942D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 -0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 -0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 0.00000 0.00000 0.00001 0.00001 1.84598 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 -0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15435 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06901 -0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 -0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 -0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 -0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00001 -0.00001 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00001 -0.00001 3.13751 D5 -2.86446 0.00000 0.00000 -0.00001 -0.00001 -2.86447 D6 -0.76025 -0.00000 0.00000 -0.00001 -0.00001 -0.76026 D7 1.31340 0.00000 0.00000 -0.00000 -0.00000 1.31340 D8 0.00213 0.00000 0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00502 -0.00000 0.00000 0.00000 0.00000 -0.00502 D11 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D12 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10797 -0.00000 0.00000 -0.00000 -0.00000 -3.10797 D14 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13258 0.00000 0.00000 -0.00000 -0.00000 -3.13258 D16 0.00642 0.00000 0.00000 -0.00000 -0.00000 0.00642 D17 -3.13658 0.00000 0.00000 -0.00000 -0.00000 -3.13658 D18 3.10576 0.00000 0.00000 0.00000 0.00000 3.10576 D19 -0.03724 0.00000 0.00000 0.00000 0.00000 -0.03724 D20 1.78166 0.00000 0.00000 0.00000 0.00000 1.78166 D21 -0.33354 0.00000 0.00000 0.00000 0.00000 -0.33354 D22 -2.41290 -0.00000 0.00000 0.00000 0.00000 -2.41290 D23 -1.31351 0.00000 0.00000 0.00000 0.00000 -1.31351 D24 2.85448 0.00000 0.00000 0.00000 0.00000 2.85448 D25 0.77512 -0.00000 0.00000 0.00000 0.00000 0.77512 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08017 0.00000 0.00000 0.00001 0.00001 -3.08016 D28 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00794 D29 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D30 1.14861 -0.00000 0.00000 -0.00000 -0.00000 1.14861 D31 -0.97064 -0.00000 0.00000 -0.00000 -0.00000 -0.97064 D32 -3.01505 -0.00000 0.00000 -0.00001 -0.00001 -3.01505 D33 -3.04476 0.00000 0.00000 -0.00000 -0.00000 -3.04476 D34 1.11917 -0.00000 0.00000 -0.00000 -0.00000 1.11917 D35 -0.92523 -0.00000 0.00000 -0.00001 -0.00001 -0.92524 D36 -0.95396 0.00000 0.00000 -0.00000 -0.00000 -0.95396 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16557 0.00000 0.00000 -0.00001 -0.00001 1.16557 D39 -0.04179 0.00000 0.00000 -0.00001 -0.00001 -0.04180 D40 -3.12766 0.00000 0.00000 -0.00000 -0.00000 -3.12766 D41 2.00511 -0.00000 0.00000 -0.00001 -0.00001 2.00510 D42 -1.08076 0.00000 0.00000 -0.00001 -0.00001 -1.08077 D43 -2.17969 -0.00000 0.00000 -0.00001 -0.00001 -2.17969 D44 1.01763 -0.00000 0.00000 -0.00001 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-3.10807 0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08496 -0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 -0.00000 0.00000 -0.00000 -0.00000 0.08436 D66 -3.00578 -0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 -0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00001 -0.00001 0.08269 D72 -3.11815 -0.00000 0.00000 -0.00001 -0.00001 -3.11816 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00001 -0.00001 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13213 -0.00000 0.00000 0.00001 0.00001 -3.13212 D78 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00026 D79 -3.09284 0.00000 0.00000 0.00008 0.00008 -3.09277 D80 0.04956 0.00000 0.00000 0.00007 0.00007 0.04963 D81 0.05902 0.00000 0.00000 0.00008 0.00008 0.05910 D82 -3.08176 0.00000 0.00000 0.00008 0.00008 -3.08168 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-8.575666D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200581 5.357299 7.722653 2 9 0 -0.349892 7.417974 1.469570 3 9 0 2.952299 10.149499 4.814119 4 8 0 2.729713 5.925652 5.047756 5 1 0 1.785101 5.732445 4.980041 6 7 0 5.158140 6.088264 1.631999 7 7 0 4.906028 8.150100 2.525602 8 7 0 4.745838 7.199208 3.471125 9 7 0 1.882660 7.727847 8.746253 10 7 0 -0.105202 9.146637 15.942564 11 6 0 5.151714 7.433646 1.444608 12 6 0 4.894480 5.980055 2.920994 13 6 0 4.414058 7.548993 4.828436 14 6 0 2.914200 7.317105 5.135080 15 6 0 2.014232 8.094539 4.123079 16 6 0 1.193729 7.391126 3.236030 17 6 0 0.433851 8.105600 2.322555 18 6 0 0.417256 9.501123 2.306377 19 6 0 1.256618 10.199075 3.160016 20 6 0 2.045126 9.486331 4.023911 21 6 0 2.562510 7.842272 6.470882 22 6 0 2.206031 7.121811 7.593362 23 6 0 1.769398 5.504775 9.340493 24 6 0 1.643072 6.851462 9.725531 25 6 0 1.270719 7.321067 11.068401 26 6 0 1.070167 6.427767 12.128703 27 6 0 0.716220 6.893107 13.384940 28 6 0 0.558552 8.268827 13.596128 29 6 0 0.758805 9.171476 12.542722 30 6 0 1.112002 8.695790 11.291380 31 6 0 0.192553 8.752914 14.890573 32 1 0 5.339659 7.900363 0.486947 33 1 0 4.803670 5.067480 3.491993 34 1 0 1.168352 6.308379 3.198572 35 1 0 -0.298541 9.996228 1.649568 36 1 0 2.576497 8.920323 6.595969 37 1 0 1.619082 4.621718 9.947160 38 1 0 1.191724 5.359525 11.987088 39 1 0 0.562680 6.197426 14.202367 40 1 0 0.636355 10.235958 12.710051 41 1 0 1.268295 9.385562 10.469731 42 1 0 4.667994 8.597176 4.970547 43 1 0 4.998679 6.932075 5.515122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060618 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785332 4.951203 4.236156 0.000000 5 H 2.799157 4.441014 4.571678 0.966543 0.000000 6 N 6.810105 5.668592 5.611172 4.194174 4.765856 7 N 6.490649 5.410721 3.612750 4.005718 4.648603 8 N 5.286440 5.479100 3.704676 2.858753 3.632379 9 N 2.601601 7.617770 4.740274 4.200510 4.263273 10 N 9.340377 14.577918 11.584313 11.709326 11.636445 11 C 7.241149 5.501684 4.854574 4.595956 5.169860 12 C 5.540834 5.628292 4.973957 3.035176 3.737542 13 C 4.251999 5.830469 2.983215 2.349544 3.199101 14 C 3.323496 4.909218 2.850775 1.406344 1.951934 15 C 4.525941 3.617725 2.362279 2.463943 2.523167 16 C 5.027920 2.346032 3.632018 2.790916 2.478410 17 C 6.311541 1.347095 4.089987 4.177306 3.810509 18 C 7.048941 2.372398 3.624307 5.064248 4.818963 19 C 6.719487 3.629463 2.369356 4.898542 4.852068 20 C 5.545607 4.066800 1.373748 3.767672 3.882454 21 C 2.805888 5.803037 2.867071 2.393048 2.697840 22 C 1.769251 6.642385 4.177080 2.860970 2.989476 23 C 1.680796 8.372762 6.592478 4.418929 4.366420 24 C 2.560246 8.511976 6.059133 4.890756 4.877709 25 C 3.989368 9.735159 7.067091 6.350119 6.313195 26 C 4.673009 10.798805 8.420026 7.290132 7.217893 27 C 6.051737 11.974477 9.437325 8.631266 8.551723 28 C 6.758030 12.190268 9.294656 9.125737 9.065021 29 C 6.313456 11.265818 8.093160 8.402045 8.371043 30 C 5.006629 10.011888 6.888750 7.019508 7.004818 31 C 8.181776 13.498135 10.540473 10.550433 10.482275 32 H 8.287124 5.793897 5.429781 5.613580 6.125573 33 H 4.975796 6.014500 5.567990 2.730962 3.430485 34 H 4.736809 2.554547 4.532843 2.450268 1.971221 35 H 8.040376 2.585040 4.539366 6.106358 5.797712 36 H 3.755778 6.091040 2.197064 3.374685 3.660614 37 H 2.414054 9.141413 7.660414 5.190174 5.092500 38 H 4.382146 10.827371 8.803122 7.130233 7.042007 39 H 6.736114 12.823675 10.462713 9.411525 9.314603 40 H 7.149983 11.630224 8.229022 9.037237 9.019662 41 H 4.964121 9.353759 5.950245 6.595796 6.614306 42 H 4.915183 6.231094 2.319005 3.301506 4.064216 43 H 3.896468 6.723823 3.876970 2.525772 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001851 6.929325 6.025298 0.000000 10 N 15.551485 14.356893 13.522642 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005453 15.516450 12 C 1.320126 2.205803 1.345761 6.786714 14.303333 13 C 3.592297 2.430310 1.440389 4.667896 12.103719 14 C 4.337845 3.386832 2.477406 3.778010 11.369507 15 C 4.484951 3.304164 2.947597 4.639560 12.054009 16 C 4.470674 3.855115 3.565049 5.563323 12.892829 17 C 5.183187 4.477005 4.553459 6.595881 13.670369 18 C 5.880338 4.692802 5.039054 6.838415 13.650795 19 C 5.869879 4.233081 4.612011 6.140435 12.897895 20 C 5.192202 3.495026 3.581947 5.041743 12.115840 21 C 5.764428 4.599138 3.765501 2.377520 9.926268 22 C 6.732089 5.833486 4.842463 1.342015 8.896678 23 C 8.440670 7.954806 6.795571 2.303909 7.769467 24 C 8.856830 8.010763 6.990399 1.335829 6.853888 25 C 10.279958 9.321061 8.355232 2.435634 5.383616 26 C 11.269764 10.483311 9.437125 3.713667 4.829004 27 C 12.590077 11.707251 10.705851 4.855387 3.506362 28 C 13.001979 11.894166 11.008775 5.056403 2.591694 29 C 12.161588 10.889690 10.103472 4.214296 3.507998 30 C 10.792315 9.567198 8.752194 2.829929 4.828909 31 C 14.406499 13.246613 12.391538 6.454448 1.162050 32 H 2.151231 2.099171 3.122429 8.955264 16.433983 33 H 2.151099 3.232173 2.132615 6.573972 13.991185 34 H 4.291971 4.220788 3.696791 5.770779 13.118192 35 H 6.711771 5.591347 6.048731 7.763127 14.319529 36 H 6.271080 4.752667 4.175276 2.554825 9.726333 37 H 9.155195 8.850595 7.639313 3.340612 7.706679 38 H 11.112667 10.540544 9.409452 4.073003 5.627613 39 H 13.384481 12.610490 11.561226 5.818395 3.488867 40 H 12.663852 11.238501 10.557815 4.853410 3.490797 41 H 10.203361 8.824321 8.115043 2.468975 5.647608 42 H 4.204853 2.496856 2.051497 4.771769 11.977916 43 H 3.976944 3.229458 2.076828 4.558842 11.818859 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317364 3.257513 1.548347 0.000000 15 C 4.177891 3.769865 2.560140 1.561567 0.000000 16 C 4.344726 3.973150 3.595998 2.563569 1.398167 17 C 4.845673 4.977277 4.736170 3.831991 2.395750 18 C 5.237575 5.728979 5.113318 4.359612 2.798074 19 C 5.075627 5.575957 4.447020 3.867066 2.435270 20 C 4.529592 4.650722 3.164235 2.587571 1.395662 21 C 5.668720 4.637633 2.492363 1.477787 2.424135 22 C 6.825062 5.510208 3.564083 2.565696 3.609135 23 C 8.803727 7.155557 5.615311 4.720235 5.829943 24 C 9.012391 7.591623 5.669785 4.785900 5.750693 25 C 10.377484 9.017217 6.990686 6.156732 7.027700 26 C 11.481320 9.980367 8.107568 7.287122 8.231610 27 C 12.749012 11.304233 9.344407 8.548162 9.429228 28 C 13.017454 11.747223 9.604973 8.834262 9.585825 29 C 12.061751 10.948362 8.689277 7.934581 8.580575 30 C 10.717798 9.578399 7.347678 6.561153 7.249832 31 C 14.391933 13.155520 10.978030 10.229300 10.940334 32 H 1.081787 3.132148 4.452946 5.275242 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495530 3.750850 3.837993 2.795635 2.181879 35 H 6.026119 6.686826 6.188922 5.445016 3.883761 36 H 5.947980 5.246300 2.895057 2.195119 2.667067 37 H 9.627036 7.870218 6.525502 5.665560 6.792390 38 H 11.451086 9.812722 8.150062 7.331375 8.366568 39 H 13.614253 12.086403 10.224013 9.433930 10.358479 40 H 12.455987 11.492170 9.143887 8.431398 8.956579 41 H 10.017173 9.040471 6.715133 5.953656 6.519444 42 H 3.744333 3.331859 1.087827 2.177487 2.830777 43 H 4.104153 2.765267 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541379 4.670027 4.969608 4.268690 2.993040 22 C 4.481476 5.647112 6.067376 5.479552 4.284603 23 C 6.415152 7.602594 8.202309 7.778026 6.647921 24 C 6.527386 7.605205 7.972903 7.379827 6.293858 25 C 7.833062 8.820752 9.069405 8.415799 7.410325 26 C 8.945555 9.968980 10.312608 9.731129 8.717397 27 C 10.172335 11.132216 11.385327 10.759670 9.804063 28 C 10.416594 11.275444 11.357684 10.636051 9.763173 29 C 9.485426 10.280735 10.247345 9.451928 8.621130 30 C 8.160728 9.013769 9.047735 8.270420 7.369653 31 C 11.776468 12.586991 12.608422 11.867164 11.047818 32 H 5.000552 5.241997 5.486603 5.394498 5.087176 33 H 4.300758 5.449136 6.348504 6.247004 5.236292 34 H 1.083692 2.130001 3.399084 3.891888 3.398426 35 H 3.395629 2.136302 1.090364 2.177412 3.374948 36 H 3.942040 4.849410 4.837380 3.896544 2.686671 37 H 7.272538 8.466216 9.145192 8.792247 7.676643 38 H 8.983786 10.075639 10.557878 10.066908 9.009495 39 H 11.049149 12.032775 12.347070 11.765554 10.798866 40 H 9.907613 10.605636 10.431894 9.570227 8.831512 41 H 7.503983 8.289214 8.208408 7.354853 6.493243 42 H 4.066156 5.018115 5.097421 4.181099 2.926800 43 H 4.458994 5.692742 6.155119 5.497530 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380616 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019871 4.726648 3.019098 2.506586 1.400873 27 C 7.218995 5.984497 4.403884 3.775190 2.420118 28 C 7.413968 6.329536 5.216949 4.262232 2.791923 29 C 6.472045 5.549031 4.971948 3.755124 2.420680 30 C 5.105846 4.165290 3.797460 2.476987 1.401704 31 C 8.794155 7.743635 6.621196 5.691852 4.221567 32 H 6.597228 7.805569 9.842301 10.005818 11.351609 33 H 4.647155 5.271550 6.603256 7.213111 8.658080 34 H 3.873567 4.588315 6.223361 6.566696 7.935378 35 H 6.005849 7.061434 9.143296 8.881475 9.916324 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483582 1.081864 2.240860 2.943641 38 H 6.202548 4.841414 2.712797 2.746676 2.167458 39 H 8.153569 6.872702 5.057050 4.651567 3.403768 40 H 6.954641 6.192115 5.917922 4.623381 3.405000 41 H 4.477446 3.778546 4.072688 2.667574 2.149546 42 H 2.693316 3.888075 6.087794 5.899793 7.096039 43 H 2.770714 3.486254 5.205661 5.384621 6.699844 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429426 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487097 13.738594 13.958703 12.959231 11.629341 33 H 9.506955 10.858663 11.417670 10.729371 9.360742 34 H 8.931469 10.213149 10.598320 9.781523 8.437799 35 H 11.154351 12.181053 12.101191 10.975382 9.830835 36 H 6.252440 7.325323 7.314286 6.223419 4.923621 37 H 2.884831 4.218139 5.266981 5.308231 4.319967 38 H 1.084423 2.128842 3.384370 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145392 1.084122 42 H 8.299994 9.451052 9.560125 8.541043 7.253119 43 H 7.708891 8.959632 9.316882 8.507562 7.182069 31 32 33 34 35 31 C 0.000000 32 H 15.319400 0.000000 33 H 12.836373 4.164470 0.000000 34 H 11.984608 5.223709 3.852462 0.000000 35 H 13.308315 6.126471 7.329369 4.260449 0.000000 36 H 8.632015 6.782001 5.425806 4.510813 5.821538 37 H 6.598416 10.681191 7.211761 6.970755 10.070387 38 H 4.576425 12.486571 9.235696 8.839620 11.427346 39 H 2.672291 14.623005 11.574752 11.021010 13.143264 40 H 2.674147 13.303396 11.360118 10.304229 11.102513 41 H 4.593617 10.882913 8.934961 7.896125 8.979040 42 H 10.883968 4.586867 3.829267 4.541584 6.136182 43 H 10.691745 5.131900 2.758223 4.519603 7.238238 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607650 2.210949 0.000000 39 H 8.326279 4.658930 2.450559 0.000000 40 H 6.548056 6.333957 4.960919 4.306063 0.000000 41 H 4.115078 4.805241 4.303163 4.959302 2.478216 42 H 2.668480 7.061645 8.473411 10.384552 8.879169 43 H 3.314865 6.033440 7.671516 9.781924 9.039498 41 42 43 41 H 0.000000 42 H 6.513105 0.000000 43 H 6.669596 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167529 0.0585081 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6470520222 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000075 0.000043 -0.000025 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3024. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3074 2946. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2315. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2448 2226. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000180 0.000000100 0.000000218 2 9 -0.000001537 -0.000000409 0.000000700 3 9 -0.000000520 -0.000000217 -0.000000445 4 8 -0.000000528 -0.000000127 -0.000000037 5 1 -0.000000639 -0.000000173 0.000000267 6 7 -0.000001468 -0.000000497 -0.000000759 7 7 -0.000001222 -0.000000447 -0.000000802 8 7 -0.000000950 -0.000000361 -0.000000731 9 7 0.000000540 0.000000143 0.000000033 10 7 0.000002585 0.000000817 0.000000460 11 6 -0.000001572 -0.000000584 -0.000000820 12 6 -0.000001207 -0.000000377 -0.000000575 13 6 -0.000000614 -0.000000244 -0.000000595 14 6 -0.000000484 -0.000000204 -0.000000217 15 6 -0.000000717 -0.000000325 0.000000103 16 6 -0.000001024 -0.000000297 0.000000277 17 6 -0.000001257 -0.000000326 0.000000466 18 6 -0.000001261 -0.000000441 0.000000301 19 6 -0.000001019 -0.000000122 -0.000000008 20 6 -0.000000725 -0.000000271 -0.000000085 21 6 -0.000000120 0.000000010 -0.000000190 22 6 0.000000136 0.000000014 0.000000092 23 6 0.000000671 0.000000195 0.000000209 24 6 0.000000797 0.000000276 0.000000245 25 6 0.000001145 0.000000405 0.000000233 26 6 0.000001424 0.000000494 0.000000421 27 6 0.000001777 0.000000601 0.000000456 28 6 0.000001911 0.000000576 0.000000348 29 6 0.000001640 0.000000509 0.000000273 30 6 0.000001258 0.000000383 0.000000190 31 6 0.000002244 0.000000765 0.000000536 32 1 -0.000001793 -0.000000635 -0.000000922 33 1 -0.000001027 -0.000000375 -0.000000527 34 1 -0.000001093 -0.000000294 0.000000372 35 1 -0.000001429 -0.000000374 0.000000493 36 1 -0.000000053 -0.000000039 -0.000000214 37 1 0.000000761 0.000000271 0.000000386 38 1 0.000001332 0.000000463 0.000000486 39 1 0.000001998 0.000000664 0.000000570 40 1 0.000001705 0.000000544 0.000000209 41 1 0.000001058 0.000000334 0.000000110 42 1 -0.000000512 -0.000000226 -0.000000786 43 1 -0.000000391 -0.000000202 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002585 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000031 Search for a local minimum. Step number 51 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 51 DE= 3.09D-11 DEPred=-8.58D-12 R=-3.61D+00 Trust test=-3.61D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 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 --- 0.00065 0.00277 0.00420 0.00510 0.00669 Eigenvalues --- 0.01166 0.01504 0.01573 0.01709 0.01801 Eigenvalues --- 0.01832 0.01881 0.01927 0.02062 0.02077 Eigenvalues --- 0.02086 0.02127 0.02139 0.02144 0.02181 Eigenvalues --- 0.02189 0.02200 0.02210 0.02218 0.02301 Eigenvalues --- 0.02356 0.02406 0.02467 0.02506 0.02523 Eigenvalues --- 0.02567 0.03821 0.04670 0.04944 0.05491 Eigenvalues --- 0.05580 0.06242 0.06701 0.07111 0.07340 Eigenvalues --- 0.07628 0.08495 0.09343 0.11374 0.12726 Eigenvalues --- 0.14909 0.15485 0.15828 0.15891 0.15991 Eigenvalues --- 0.15998 0.16007 0.16034 0.16045 0.16111 Eigenvalues --- 0.16158 0.16253 0.18889 0.21244 0.22062 Eigenvalues --- 0.22672 0.23009 0.23297 0.23772 0.23808 Eigenvalues --- 0.23862 0.23944 0.24226 0.24879 0.25009 Eigenvalues --- 0.25136 0.25463 0.25848 0.25919 0.26597 Eigenvalues --- 0.27566 0.28697 0.32208 0.33698 0.34359 Eigenvalues --- 0.34486 0.34831 0.34980 0.35258 0.35334 Eigenvalues --- 0.35366 0.35391 0.35447 0.35539 0.35819 Eigenvalues --- 0.35870 0.35968 0.36314 0.36982 0.40338 Eigenvalues --- 0.40689 0.40861 0.41237 0.41954 0.42511 Eigenvalues --- 0.43231 0.44375 0.45160 0.45745 0.45999 Eigenvalues --- 0.46665 0.46705 0.46970 0.47561 0.48877 Eigenvalues --- 0.49687 0.51088 0.51690 0.52458 0.52667 Eigenvalues --- 0.53985 0.54346 0.54483 0.56092 0.57404 Eigenvalues --- 0.59979 0.66297 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.98900113D-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: 0.35193 0.64807 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 -0.00000 0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 -0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 -0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 -0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 -0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 0.00000 2.95093 R22 2.79261 -0.00000 -0.00000 0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 -0.00000 0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 -0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 0.00000 2.64884 R38 2.61845 -0.00000 -0.00000 0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 -0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 -0.00000 0.00000 -0.00000 2.64701 R41 2.04906 0.00000 -0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 -0.00000 0.00000 -0.00000 2.64868 R43 2.70164 0.00000 -0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 -0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 -0.00000 0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 -0.00000 -0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 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0.00000 0.07026 D59 3.13785 0.00000 -0.00000 -0.00000 -0.00000 3.13785 D60 -0.05385 -0.00000 -0.00000 -0.00000 -0.00000 -0.05385 D61 0.05274 -0.00000 -0.00000 -0.00000 -0.00000 0.05274 D62 -3.13896 -0.00000 -0.00000 -0.00000 -0.00000 -3.13896 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08436 0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 -0.00000 -0.00000 -0.00000 -0.00000 -0.03646 D68 3.05114 -0.00000 -0.00000 -0.00000 -0.00000 3.05114 D69 3.06302 0.00000 -0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 -0.00000 -0.00000 -0.00000 -0.00000 -0.04059 D71 0.08269 -0.00000 0.00001 0.00000 0.00001 0.08270 D72 -3.11816 0.00000 0.00001 0.00000 0.00001 -3.11815 D73 -3.06582 -0.00000 0.00000 0.00000 0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D76 3.13500 -0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13212 0.00000 -0.00001 0.00000 -0.00001 -3.13212 D78 -0.00026 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D79 -3.09277 -0.00000 -0.00005 0.00000 -0.00005 -3.09282 D80 0.04963 -0.00000 -0.00005 0.00000 -0.00005 0.04959 D81 0.05910 -0.00000 -0.00005 0.00000 -0.00005 0.05905 D82 -3.08168 -0.00000 -0.00005 0.00000 -0.00005 -3.08173 D83 -3.13860 0.00000 0.00000 -0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 -0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 -0.00001 -0.00000 -0.00001 -3.13515 D87 3.13885 0.00000 -0.00000 0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D97 3.13931 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 -0.00000 0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.713114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200605 5.357296 7.722657 2 9 0 -0.349916 7.417952 1.469608 3 9 0 2.952301 10.149495 4.814116 4 8 0 2.729740 5.925648 5.047759 5 1 0 1.785129 5.732435 4.980047 6 7 0 5.158139 6.088281 1.631981 7 7 0 4.906018 8.150114 2.525589 8 7 0 4.745843 7.199220 3.471112 9 7 0 1.882675 7.727844 8.746253 10 7 0 -0.105230 9.146648 15.942548 11 6 0 5.151700 7.433663 1.444592 12 6 0 4.894489 5.980069 2.920978 13 6 0 4.414073 7.549001 4.828426 14 6 0 2.914218 7.317103 5.135081 15 6 0 2.014236 8.094531 4.123089 16 6 0 1.193726 7.391112 3.236050 17 6 0 0.433833 8.105582 2.322583 18 6 0 0.417231 9.501105 2.306405 19 6 0 1.256599 10.199062 3.160034 20 6 0 2.045121 9.486322 4.023919 21 6 0 2.562531 7.842268 6.470885 22 6 0 2.206052 7.121808 7.593365 23 6 0 1.769413 5.504773 9.340495 24 6 0 1.643082 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070106 6.427766 12.128687 27 6 0 0.716151 6.893109 13.384920 28 6 0 0.558538 8.268833 13.596119 29 6 0 0.758853 9.171484 12.542726 30 6 0 1.112056 8.695795 11.291387 31 6 0 0.192531 8.752922 14.890561 32 1 0 5.339634 7.900382 0.486930 33 1 0 4.803691 5.067492 3.491977 34 1 0 1.168352 6.308365 3.198593 35 1 0 -0.298579 9.996206 1.649606 36 1 0 2.576517 8.920320 6.595971 37 1 0 1.619099 4.621715 9.947163 38 1 0 1.191616 5.359519 11.987063 39 1 0 0.562562 6.197426 14.202337 40 1 0 0.636445 10.235969 12.710063 41 1 0 1.268397 9.385568 10.469748 42 1 0 4.668003 8.597185 4.970536 43 1 0 4.998703 6.932085 5.515106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060601 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441009 4.571678 0.966543 0.000000 6 N 6.810116 5.668602 5.611164 4.194175 4.765853 7 N 6.490656 5.410730 3.612740 4.005719 4.648600 8 N 5.286450 5.479107 3.704670 2.858754 3.632378 9 N 2.601601 7.617746 4.740275 4.200511 4.263272 10 N 9.340379 14.577869 11.584309 11.709327 11.636441 11 C 7.241158 5.501695 4.854564 4.595956 5.169856 12 C 5.540847 5.628300 4.973951 3.035177 3.737540 13 C 4.252009 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617725 2.362279 2.463943 2.523165 16 C 5.027908 2.346032 3.632018 2.790917 2.478405 17 C 6.311526 1.347095 4.089987 4.177306 3.810504 18 C 7.048926 2.372398 3.624307 5.064249 4.818960 19 C 6.719478 3.629463 2.369356 4.898543 4.852067 20 C 5.545602 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803030 2.867072 2.393048 2.697841 22 C 1.769251 6.642369 4.177081 2.860971 2.989476 23 C 1.680796 8.372733 6.592479 4.418930 4.366416 24 C 2.560246 8.511945 6.059133 4.890757 4.877706 25 C 3.989369 9.735122 7.067090 6.350120 6.313191 26 C 4.673011 10.798744 8.420029 7.290133 7.217880 27 C 6.051739 11.974415 9.437325 8.631267 8.551712 28 C 6.758031 12.190223 9.294653 9.125738 9.065017 29 C 6.313457 11.265797 8.093154 8.402046 8.371046 30 C 5.006630 10.011872 6.888744 7.019509 7.004823 31 C 8.181778 13.498087 10.540470 10.550434 10.482271 32 H 8.287131 5.793908 5.429771 5.613581 6.125569 33 H 4.975811 6.014507 5.567985 2.730964 3.430483 34 H 4.736796 2.554546 4.532843 2.450270 1.971215 35 H 8.040358 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091036 2.197065 3.374685 3.660617 37 H 2.414053 9.141383 7.660414 5.190175 5.092495 38 H 4.382148 10.827295 8.803128 7.130236 7.041989 39 H 6.736116 12.823599 10.462715 9.411526 9.314587 40 H 7.149983 11.630217 8.229012 9.037237 9.019670 41 H 4.964121 9.353767 5.950235 6.595797 6.614319 42 H 4.915191 6.231099 2.319002 3.301506 4.064215 43 H 3.896484 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025305 0.000000 10 N 15.551495 14.356897 13.522652 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786721 14.303346 13 C 3.592297 2.430310 1.440389 4.667904 12.103730 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484951 3.304165 2.947598 4.639549 12.053991 16 C 4.470680 3.855121 3.565055 5.563306 12.892800 17 C 5.183194 4.477012 4.553465 6.595860 13.670328 18 C 5.880342 4.692807 5.039058 6.838393 13.650751 19 C 5.869879 4.233080 4.612011 6.140418 12.897862 20 C 5.192199 3.495022 3.581946 5.041733 12.115821 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833489 4.842469 1.342015 8.896677 23 C 8.440683 7.954814 6.795583 2.303909 7.769469 24 C 8.856840 8.010770 6.990410 1.335829 6.853888 25 C 10.279968 9.321067 8.355243 2.435634 5.383617 26 C 11.269787 10.483330 9.437150 3.713668 4.829004 27 C 12.590098 11.707268 10.705873 4.855388 3.506362 28 C 13.001989 11.894171 11.008786 5.056402 2.591694 29 C 12.161587 10.889684 10.103469 4.214294 3.507998 30 C 10.792313 9.567190 8.752191 2.829927 4.828909 31 C 14.406509 13.246618 12.391548 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573982 13.991203 34 H 4.291981 4.220797 3.696800 5.770764 13.118165 35 H 6.711777 5.591353 6.048736 7.763101 14.319475 36 H 6.271078 4.752663 4.175273 2.554825 9.726330 37 H 9.155209 8.850604 7.639325 3.340612 7.706684 38 H 11.112701 10.540574 9.409488 4.073006 5.627612 39 H 13.384509 12.610514 11.561256 5.818396 3.488867 40 H 12.663843 11.238485 10.557803 4.853407 3.490798 41 H 10.203348 8.824302 8.115027 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771776 11.977926 43 H 3.976944 3.229458 2.076828 4.558857 11.818882 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769865 2.560141 1.561567 0.000000 16 C 4.344732 3.973156 3.596001 2.563570 1.398167 17 C 4.845680 4.977282 4.736173 3.831991 2.395750 18 C 5.237580 5.728983 5.113320 4.359612 2.798074 19 C 5.075627 5.575957 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492365 1.477787 2.424131 22 C 6.825065 5.510215 3.564090 2.565697 3.609127 23 C 8.803736 7.155572 5.615324 4.720236 5.829932 24 C 9.012398 7.591635 5.669797 4.785901 5.750682 25 C 10.377491 9.017230 6.990698 6.156732 7.027686 26 C 11.481338 9.980393 8.107595 7.287125 8.231590 27 C 12.749029 11.304257 9.344432 8.548164 9.429207 28 C 13.017460 11.747236 9.604985 8.834262 9.585809 29 C 12.061745 10.948363 8.689275 7.934578 8.580565 30 C 10.717792 9.578398 7.347674 6.561149 7.249823 31 C 14.391938 13.155533 10.978042 10.229299 10.940317 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495539 3.750860 3.837999 2.795637 2.181880 35 H 6.026126 6.686831 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627046 7.870233 6.525514 5.665560 6.792379 38 H 11.451115 9.812760 8.150101 7.331381 8.366545 39 H 13.614277 12.086435 10.224045 9.433933 10.358456 40 H 12.455974 11.492163 9.143876 8.431392 8.956572 41 H 10.017156 9.040459 6.715115 5.953650 6.519443 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670021 4.969602 4.268685 2.993037 22 C 4.481464 5.647098 6.067362 5.479542 4.284597 23 C 6.415133 7.602570 8.202285 7.778010 6.647912 24 C 6.527366 7.605179 7.972876 7.379808 6.293847 25 C 7.833039 8.820721 9.069373 8.415775 7.410311 26 C 8.945518 9.968931 10.312559 9.731094 8.717378 27 C 10.172298 11.132165 11.385275 10.759633 9.804043 28 C 10.416567 11.275407 11.357645 10.636021 9.763156 29 C 9.485412 10.280715 10.247322 9.451909 8.621118 30 C 8.160718 9.013755 9.047718 8.270406 7.369642 31 C 11.776440 12.586951 12.608380 11.867132 11.047799 32 H 5.000558 5.242005 5.486608 5.394497 5.087172 33 H 4.300763 5.449141 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686669 37 H 7.272519 8.466191 9.145168 8.792231 7.676634 38 H 8.983741 10.075578 10.557819 10.066869 9.009475 39 H 11.049104 12.032713 12.347008 11.765511 10.798843 40 H 9.907607 10.605627 10.431882 9.570214 8.831502 41 H 7.503986 8.289219 8.208410 7.354851 6.493239 42 H 4.066160 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470535 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805571 9.842309 10.005823 11.351614 33 H 4.647158 5.271558 6.603274 7.213127 8.658097 34 H 3.873563 4.588304 6.223343 6.566677 7.935356 35 H 6.005842 7.061417 9.143268 8.881444 9.916285 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202554 4.841418 2.712798 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477440 3.778543 4.072689 2.667574 2.149546 42 H 2.693317 3.888081 6.087806 5.899804 7.096050 43 H 2.770718 3.486266 5.205682 5.384642 6.699866 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487113 13.738608 13.958706 12.959224 11.629334 33 H 9.506985 10.858692 11.417688 10.729377 9.360745 34 H 8.931432 10.213113 10.598295 9.781511 8.437790 35 H 11.154291 12.180989 12.101142 10.975354 9.830814 36 H 6.252443 7.325324 7.314283 6.223413 4.923615 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300022 9.451077 9.560136 8.541038 7.253112 43 H 7.708934 8.959673 9.316905 8.507565 7.182069 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836390 4.164470 0.000000 34 H 11.984582 5.223718 3.852471 0.000000 35 H 13.308262 6.126478 7.329373 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821532 37 H 6.598421 10.681201 7.211779 6.970735 10.070357 38 H 4.576424 12.486597 9.235738 8.839573 11.427273 39 H 2.672291 14.623026 11.574789 11.020965 13.143187 40 H 2.674147 13.303381 11.360115 10.304225 11.102498 41 H 4.593617 10.882896 8.934953 7.896131 8.979042 42 H 10.883979 4.586868 3.829267 4.541590 6.136186 43 H 10.691767 5.131900 2.758222 4.519607 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607657 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548047 6.333962 4.960918 4.306063 0.000000 41 H 4.115067 4.805245 4.303163 4.959302 2.478216 42 H 2.668477 7.061656 8.473453 10.384587 8.879152 43 H 3.314865 6.033461 7.671577 9.781976 9.039488 41 42 43 41 H 0.000000 42 H 6.513079 0.000000 43 H 6.669575 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473939622 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 941 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2439 2008. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000163 0.000000079 0.000000204 2 9 -0.000001531 -0.000000404 0.000000717 3 9 -0.000000511 -0.000000188 -0.000000427 4 8 -0.000000563 -0.000000169 -0.000000015 5 1 -0.000000592 -0.000000160 0.000000266 6 7 -0.000001516 -0.000000529 -0.000000724 7 7 -0.000001220 -0.000000459 -0.000000803 8 7 -0.000000970 -0.000000359 -0.000000695 9 7 0.000000522 0.000000160 0.000000053 10 7 0.000002573 0.000000834 0.000000510 11 6 -0.000001534 -0.000000546 -0.000000830 12 6 -0.000001166 -0.000000395 -0.000000615 13 6 -0.000000583 -0.000000240 -0.000000630 14 6 -0.000000509 -0.000000160 -0.000000184 15 6 -0.000000762 -0.000000263 0.000000002 16 6 -0.000001031 -0.000000279 0.000000289 17 6 -0.000001275 -0.000000353 0.000000447 18 6 -0.000001265 -0.000000386 0.000000305 19 6 -0.000000984 -0.000000220 0.000000030 20 6 -0.000000757 -0.000000283 -0.000000127 21 6 -0.000000121 -0.000000056 -0.000000111 22 6 0.000000187 0.000000060 0.000000022 23 6 0.000000631 0.000000211 0.000000268 24 6 0.000000771 0.000000256 0.000000192 25 6 0.000001164 0.000000378 0.000000274 26 6 0.000001434 0.000000475 0.000000426 27 6 0.000001794 0.000000639 0.000000479 28 6 0.000001888 0.000000615 0.000000408 29 6 0.000001609 0.000000494 0.000000295 30 6 0.000001250 0.000000419 0.000000209 31 6 0.000002288 0.000000709 0.000000381 32 1 -0.000001793 -0.000000631 -0.000000919 33 1 -0.000001023 -0.000000363 -0.000000524 34 1 -0.000001075 -0.000000290 0.000000389 35 1 -0.000001413 -0.000000385 0.000000482 36 1 -0.000000054 -0.000000044 -0.000000231 37 1 0.000000779 0.000000276 0.000000408 38 1 0.000001367 0.000000453 0.000000461 39 1 0.000002012 0.000000668 0.000000558 40 1 0.000001697 0.000000529 0.000000196 41 1 0.000001046 0.000000328 0.000000095 42 1 -0.000000518 -0.000000232 -0.000000789 43 1 -0.000000409 -0.000000189 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002573 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000009 Search for a local minimum. Step number 52 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 52 DE= -2.86D-11 DEPred=-1.71D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00064 0.00272 0.00421 0.00510 0.00669 Eigenvalues --- 0.01170 0.01502 0.01573 0.01708 0.01800 Eigenvalues --- 0.01839 0.01883 0.01943 0.02062 0.02077 Eigenvalues --- 0.02086 0.02128 0.02139 0.02144 0.02181 Eigenvalues --- 0.02188 0.02200 0.02210 0.02218 0.02296 Eigenvalues --- 0.02358 0.02406 0.02471 0.02508 0.02524 Eigenvalues --- 0.02570 0.03824 0.04678 0.04949 0.05495 Eigenvalues --- 0.05583 0.06242 0.06706 0.07091 0.07350 Eigenvalues --- 0.07631 0.08495 0.09350 0.11323 0.12721 Eigenvalues --- 0.14847 0.15479 0.15842 0.15887 0.15993 Eigenvalues --- 0.15998 0.16007 0.16033 0.16045 0.16112 Eigenvalues --- 0.16159 0.16266 0.18913 0.21290 0.22062 Eigenvalues --- 0.22672 0.23008 0.23285 0.23773 0.23826 Eigenvalues --- 0.23880 0.23948 0.24230 0.24880 0.25012 Eigenvalues --- 0.25140 0.25469 0.25851 0.25924 0.26593 Eigenvalues --- 0.27563 0.28687 0.32211 0.33610 0.34359 Eigenvalues --- 0.34492 0.34837 0.34980 0.35258 0.35335 Eigenvalues --- 0.35367 0.35394 0.35448 0.35538 0.35820 Eigenvalues --- 0.35871 0.35947 0.36336 0.37025 0.40347 Eigenvalues --- 0.40695 0.40852 0.41220 0.41955 0.42511 Eigenvalues --- 0.43241 0.44303 0.45140 0.45743 0.46000 Eigenvalues --- 0.46659 0.46706 0.46990 0.47583 0.48867 Eigenvalues --- 0.49698 0.51032 0.51716 0.52444 0.52671 Eigenvalues --- 0.54018 0.54360 0.54483 0.56057 0.57382 Eigenvalues --- 0.59984 0.66210 1.26923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-5.30361140D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96351 0.03649 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 -0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 -0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 -0.00000 0.00000 0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 -0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 -0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 -0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 -0.00000 -0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 0.00000 -0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 -0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 -0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 -0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 -0.00000 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0.00000 -0.00000 -3.12766 D41 2.00511 -0.00000 -0.00000 0.00000 -0.00000 2.00511 D42 -1.08076 -0.00000 -0.00000 0.00000 -0.00000 -1.08076 D43 -2.17969 0.00000 -0.00000 0.00000 -0.00000 -2.17969 D44 1.01763 0.00000 -0.00000 0.00000 -0.00000 1.01763 D45 0.10065 0.00000 0.00000 -0.00000 0.00000 0.10065 D46 -3.03392 0.00000 0.00000 -0.00000 0.00000 -3.03392 D47 -1.94677 0.00000 0.00000 -0.00000 0.00000 -1.94677 D48 1.20185 0.00000 0.00000 -0.00000 0.00000 1.20185 D49 2.23870 0.00000 0.00000 -0.00000 0.00000 2.23870 D50 -0.89587 0.00000 0.00000 -0.00000 0.00000 -0.89587 D51 -3.10981 -0.00000 0.00000 -0.00000 -0.00000 -3.10981 D52 -0.02704 -0.00000 0.00000 -0.00000 0.00000 -0.02704 D53 -0.02174 -0.00000 -0.00000 0.00000 -0.00000 -0.02174 D54 3.06102 0.00000 -0.00000 0.00000 0.00000 3.06102 D55 0.05271 -0.00000 -0.00000 -0.00000 -0.00000 0.05271 D56 -3.12603 0.00000 -0.00000 0.00000 -0.00000 -3.12603 D57 -3.03418 -0.00000 -0.00000 -0.00000 -0.00000 -3.03418 D58 0.07026 -0.00000 -0.00000 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-0.00101 0.00000 -0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00200 0.00000 -0.00000 0.00000 0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-5.666778D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200605 5.357296 7.722657 2 9 0 -0.349915 7.417952 1.469608 3 9 0 2.952301 10.149495 4.814116 4 8 0 2.729740 5.925648 5.047759 5 1 0 1.785129 5.732435 4.980047 6 7 0 5.158138 6.088280 1.631981 7 7 0 4.906019 8.150114 2.525589 8 7 0 4.745843 7.199220 3.471112 9 7 0 1.882675 7.727844 8.746253 10 7 0 -0.105230 9.146648 15.942549 11 6 0 5.151700 7.433663 1.444592 12 6 0 4.894489 5.980068 2.920978 13 6 0 4.414072 7.549000 4.828426 14 6 0 2.914218 7.317102 5.135081 15 6 0 2.014236 8.094531 4.123089 16 6 0 1.193726 7.391113 3.236050 17 6 0 0.433834 8.105583 2.322583 18 6 0 0.417231 9.501105 2.306405 19 6 0 1.256600 10.199063 3.160034 20 6 0 2.045121 9.486323 4.023919 21 6 0 2.562531 7.842268 6.470885 22 6 0 2.206052 7.121808 7.593365 23 6 0 1.769412 5.504773 9.340495 24 6 0 1.643081 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070108 6.427766 12.128687 27 6 0 0.716154 6.893109 13.384921 28 6 0 0.558538 8.268833 13.596119 29 6 0 0.758851 9.171483 12.542726 30 6 0 1.112054 8.695794 11.291387 31 6 0 0.192531 8.752922 14.890561 32 1 0 5.339635 7.900382 0.486930 33 1 0 4.803690 5.067491 3.491977 34 1 0 1.168352 6.308365 3.198593 35 1 0 -0.298578 9.996207 1.649605 36 1 0 2.576517 8.920320 6.595971 37 1 0 1.619099 4.621715 9.947162 38 1 0 1.191620 5.359519 11.987064 39 1 0 0.562566 6.197426 14.202338 40 1 0 0.636441 10.235969 12.710062 41 1 0 1.268393 9.385568 10.469747 42 1 0 4.668003 8.597185 4.970537 43 1 0 4.998702 6.932084 5.515107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060601 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441009 4.571678 0.966543 0.000000 6 N 6.810116 5.668602 5.611164 4.194175 4.765854 7 N 6.490656 5.410730 3.612740 4.005719 4.648601 8 N 5.286450 5.479107 3.704670 2.858754 3.632378 9 N 2.601601 7.617746 4.740274 4.200511 4.263272 10 N 9.340379 14.577869 11.584309 11.709327 11.636441 11 C 7.241158 5.501695 4.854564 4.595956 5.169857 12 C 5.540847 5.628300 4.973951 3.035177 3.737540 13 C 4.252009 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617725 2.362279 2.463943 2.523165 16 C 5.027908 2.346032 3.632018 2.790917 2.478405 17 C 6.311526 1.347095 4.089987 4.177306 3.810504 18 C 7.048926 2.372398 3.624307 5.064249 4.818960 19 C 6.719478 3.629464 2.369356 4.898543 4.852067 20 C 5.545602 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803030 2.867072 2.393048 2.697841 22 C 1.769251 6.642369 4.177081 2.860971 2.989476 23 C 1.680796 8.372734 6.592479 4.418930 4.366416 24 C 2.560246 8.511946 6.059133 4.890757 4.877706 25 C 3.989369 9.735123 7.067090 6.350120 6.313192 26 C 4.673011 10.798746 8.420028 7.290133 7.217881 27 C 6.051739 11.974416 9.437325 8.631267 8.551712 28 C 6.758031 12.190224 9.294653 9.125738 9.065017 29 C 6.313457 11.265796 8.093154 8.402046 8.371046 30 C 5.006630 10.011872 6.888744 7.019509 7.004823 31 C 8.181777 13.498088 10.540469 10.550434 10.482271 32 H 8.287131 5.793909 5.429771 5.613581 6.125570 33 H 4.975811 6.014507 5.567985 2.730964 3.430483 34 H 4.736796 2.554546 4.532843 2.450270 1.971215 35 H 8.040359 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091036 2.197065 3.374685 3.660617 37 H 2.414053 9.141383 7.660414 5.190175 5.092495 38 H 4.382148 10.827297 8.803128 7.130236 7.041989 39 H 6.736116 12.823600 10.462715 9.411526 9.314587 40 H 7.149983 11.630216 8.229013 9.037237 9.019669 41 H 4.964121 9.353766 5.950235 6.595797 6.614318 42 H 4.915191 6.231099 2.319002 3.301506 4.064215 43 H 3.896484 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025304 0.000000 10 N 15.551495 14.356897 13.522652 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786721 14.303346 13 C 3.592297 2.430310 1.440389 4.667904 12.103730 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484951 3.304165 2.947598 4.639549 12.053991 16 C 4.470680 3.855121 3.565055 5.563306 12.892800 17 C 5.183194 4.477012 4.553464 6.595860 13.670328 18 C 5.880342 4.692807 5.039057 6.838394 13.650751 19 C 5.869879 4.233080 4.612011 6.140419 12.897862 20 C 5.192199 3.495022 3.581946 5.041733 12.115821 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833489 4.842469 1.342015 8.896677 23 C 8.440683 7.954814 6.795583 2.303909 7.769469 24 C 8.856840 8.010770 6.990410 1.335829 6.853888 25 C 10.279968 9.321067 8.355243 2.435634 5.383617 26 C 11.269786 10.483329 9.437149 3.713668 4.829004 27 C 12.590098 11.707268 10.705872 4.855388 3.506361 28 C 13.001989 11.894171 11.008786 5.056402 2.591694 29 C 12.161587 10.889684 10.103470 4.214294 3.507998 30 C 10.792314 9.567191 8.752191 2.829927 4.828908 31 C 14.406509 13.246617 12.391548 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573981 13.991203 34 H 4.291981 4.220797 3.696800 5.770764 13.118166 35 H 6.711777 5.591353 6.048736 7.763102 14.319475 36 H 6.271078 4.752663 4.175273 2.554824 9.726330 37 H 9.155209 8.850604 7.639325 3.340612 7.706684 38 H 11.112700 10.540573 9.409487 4.073005 5.627612 39 H 13.384509 12.610513 11.561255 5.818396 3.488867 40 H 12.663844 11.238486 10.557804 4.853408 3.490797 41 H 10.203349 8.824302 8.115027 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771776 11.977926 43 H 3.976944 3.229458 2.076828 4.558856 11.818882 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769865 2.560141 1.561567 0.000000 16 C 4.344732 3.973156 3.596001 2.563570 1.398167 17 C 4.845680 4.977282 4.736173 3.831991 2.395749 18 C 5.237580 5.728982 5.113320 4.359612 2.798074 19 C 5.075627 5.575957 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825065 5.510215 3.564090 2.565697 3.609127 23 C 8.803736 7.155572 5.615323 4.720236 5.829932 24 C 9.012398 7.591635 5.669796 4.785900 5.750682 25 C 10.377491 9.017230 6.990698 6.156732 7.027686 26 C 11.481338 9.980393 8.107594 7.287125 8.231591 27 C 12.749028 11.304257 9.344431 8.548164 9.429208 28 C 13.017459 11.747236 9.604985 8.834262 9.585809 29 C 12.061746 10.948363 8.689275 7.934578 8.580565 30 C 10.717793 9.578399 7.347674 6.561150 7.249823 31 C 14.391938 13.155533 10.978042 10.229299 10.940317 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495540 3.750859 3.837999 2.795637 2.181880 35 H 6.026126 6.686830 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627047 7.870233 6.525514 5.665560 6.792379 38 H 11.451115 9.812759 8.150100 7.331381 8.366546 39 H 13.614276 12.086434 10.224044 9.433933 10.358456 40 H 12.455974 11.492164 9.143876 8.431393 8.956572 41 H 10.017157 9.040460 6.715116 5.953650 6.519442 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670021 4.969602 4.268685 2.993037 22 C 4.481464 5.647098 6.067362 5.479542 4.284597 23 C 6.415134 7.602570 8.202286 7.778010 6.647912 24 C 6.527366 7.605179 7.972877 7.379808 6.293847 25 C 7.833039 8.820721 9.069373 8.415776 7.410311 26 C 8.945519 9.968932 10.312560 9.731095 8.717378 27 C 10.172298 11.132166 11.385276 10.759634 9.804043 28 C 10.416567 11.275408 11.357645 10.636021 9.763156 29 C 9.485412 10.280715 10.247322 9.451909 8.621118 30 C 8.160717 9.013755 9.047718 8.270406 7.369642 31 C 11.776440 12.586952 12.608380 11.867133 11.047799 32 H 5.000558 5.242005 5.486608 5.394497 5.087172 33 H 4.300763 5.449140 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686669 37 H 7.272519 8.466192 9.145168 8.792231 7.676634 38 H 8.983742 10.075579 10.557820 10.066870 9.009475 39 H 11.049105 12.032715 12.347010 11.765512 10.798844 40 H 9.907607 10.605626 10.431881 9.570214 8.831502 41 H 7.503985 8.289218 8.208409 7.354850 6.493239 42 H 4.066160 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971949 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805571 9.842309 10.005823 11.351614 33 H 4.647157 5.271558 6.603274 7.213126 8.658097 34 H 3.873563 4.588304 6.223343 6.566677 7.935356 35 H 6.005842 7.061418 9.143268 8.881444 9.916286 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943643 38 H 6.202554 4.841418 2.712798 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954636 6.192113 5.917924 4.623381 3.405000 41 H 4.477440 3.778543 4.072689 2.667574 2.149547 42 H 2.693317 3.888081 6.087806 5.899803 7.096050 43 H 2.770718 3.486266 5.205682 5.384642 6.699866 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487112 13.738608 13.958706 12.959224 11.629334 33 H 9.506984 10.858691 11.417688 10.729377 9.360745 34 H 8.931433 10.213113 10.598295 9.781511 8.437790 35 H 11.154292 12.180991 12.101143 10.975354 9.830814 36 H 6.252443 7.325324 7.314283 6.223414 4.923615 37 H 2.884833 4.218142 5.266986 5.308235 4.319971 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300021 9.451077 9.560135 8.541038 7.253113 43 H 7.708933 8.959672 9.316905 8.507566 7.182069 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836390 4.164470 0.000000 34 H 11.984582 5.223718 3.852470 0.000000 35 H 13.308263 6.126478 7.329373 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821532 37 H 6.598421 10.681201 7.211779 6.970736 10.070358 38 H 4.576424 12.486597 9.235737 8.839575 11.427275 39 H 2.672291 14.623025 11.574788 11.020966 13.143189 40 H 2.674147 13.303381 11.360115 10.304225 11.102497 41 H 4.593617 10.882896 8.934953 7.896130 8.979041 42 H 10.883979 4.586868 3.829267 4.541590 6.136186 43 H 10.691767 5.131900 2.758222 4.519607 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607656 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548048 6.333962 4.960918 4.306063 0.000000 41 H 4.115068 4.805245 4.303163 4.959302 2.478216 42 H 2.668477 7.061656 8.473451 10.384586 8.879153 43 H 3.314865 6.033460 7.671576 9.781974 9.039489 41 42 43 41 H 0.000000 42 H 6.513080 0.000000 43 H 6.669577 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474004867 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000002 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3014. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3462 1164. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3014. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1711 224. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 1 cycles NFock= 1 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000177 0.000000065 0.000000173 2 9 -0.000001537 -0.000000411 0.000000715 3 9 -0.000000544 -0.000000214 -0.000000469 4 8 -0.000000576 -0.000000192 -0.000000025 5 1 -0.000000570 -0.000000145 0.000000270 6 7 -0.000001520 -0.000000540 -0.000000681 7 7 -0.000001229 -0.000000414 -0.000000856 8 7 -0.000000965 -0.000000378 -0.000000690 9 7 0.000000513 0.000000137 0.000000084 10 7 0.000002560 0.000000841 0.000000505 11 6 -0.000001550 -0.000000530 -0.000000816 12 6 -0.000001139 -0.000000446 -0.000000641 13 6 -0.000000589 -0.000000222 -0.000000606 14 6 -0.000000518 -0.000000195 -0.000000157 15 6 -0.000000753 -0.000000215 0.000000008 16 6 -0.000001037 -0.000000301 0.000000286 17 6 -0.000001280 -0.000000359 0.000000429 18 6 -0.000001260 -0.000000368 0.000000313 19 6 -0.000000973 -0.000000245 0.000000050 20 6 -0.000000728 -0.000000244 -0.000000101 21 6 -0.000000120 -0.000000034 -0.000000134 22 6 0.000000184 0.000000073 0.000000008 23 6 0.000000627 0.000000244 0.000000307 24 6 0.000000766 0.000000259 0.000000220 25 6 0.000001159 0.000000362 0.000000269 26 6 0.000001402 0.000000484 0.000000361 27 6 0.000001762 0.000000545 0.000000439 28 6 0.000001893 0.000000629 0.000000388 29 6 0.000001670 0.000000543 0.000000241 30 6 0.000001304 0.000000383 0.000000210 31 6 0.000002268 0.000000739 0.000000488 32 1 -0.000001798 -0.000000632 -0.000000919 33 1 -0.000001017 -0.000000350 -0.000000527 34 1 -0.000001072 -0.000000298 0.000000387 35 1 -0.000001421 -0.000000382 0.000000483 36 1 -0.000000054 -0.000000050 -0.000000230 37 1 0.000000779 0.000000281 0.000000400 38 1 0.000001339 0.000000468 0.000000463 39 1 0.000001981 0.000000661 0.000000572 40 1 0.000001718 0.000000539 0.000000210 41 1 0.000001070 0.000000331 0.000000107 42 1 -0.000000518 -0.000000229 -0.000000793 43 1 -0.000000406 -0.000000191 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002560 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000044 Search for a local minimum. Step number 53 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 53 Trust test= 0.00D+00 RLast= 3.96D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00062 0.00284 0.00453 0.00506 0.00670 Eigenvalues --- 0.01172 0.01512 0.01570 0.01711 0.01800 Eigenvalues --- 0.01823 0.01859 0.01946 0.02070 0.02078 Eigenvalues --- 0.02092 0.02129 0.02139 0.02145 0.02182 Eigenvalues --- 0.02189 0.02201 0.02210 0.02218 0.02333 Eigenvalues --- 0.02361 0.02408 0.02465 0.02509 0.02525 Eigenvalues --- 0.02573 0.03814 0.04669 0.04944 0.05494 Eigenvalues --- 0.05590 0.06238 0.06706 0.07132 0.07343 Eigenvalues --- 0.07635 0.08495 0.09345 0.11347 0.12725 Eigenvalues --- 0.14921 0.15473 0.15826 0.15887 0.15991 Eigenvalues --- 0.15998 0.16007 0.16032 0.16046 0.16109 Eigenvalues --- 0.16155 0.16246 0.18880 0.21236 0.22062 Eigenvalues --- 0.22674 0.23008 0.23301 0.23761 0.23817 Eigenvalues --- 0.23870 0.23953 0.24230 0.24861 0.25012 Eigenvalues --- 0.25132 0.25484 0.25854 0.25938 0.26604 Eigenvalues --- 0.27559 0.28692 0.32231 0.33665 0.34353 Eigenvalues --- 0.34473 0.34827 0.34980 0.35256 0.35336 Eigenvalues --- 0.35367 0.35393 0.35447 0.35538 0.35821 Eigenvalues --- 0.35873 0.35957 0.36316 0.36884 0.40353 Eigenvalues --- 0.40720 0.40844 0.41237 0.41955 0.42511 Eigenvalues --- 0.43238 0.44363 0.45089 0.45744 0.46002 Eigenvalues --- 0.46670 0.46714 0.46982 0.47573 0.48890 Eigenvalues --- 0.49728 0.51063 0.51703 0.52473 0.52667 Eigenvalues --- 0.53997 0.54375 0.54476 0.56048 0.57386 Eigenvalues --- 0.59999 0.66290 1.26918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-6.34497647D-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: 0.01711 0.98289 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 0.00000 3.17624 R3 2.54564 0.00000 -0.00000 0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 -0.00000 0.00000 -0.00000 2.59601 R5 1.82650 -0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65761 R7 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 -0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 -0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 0.00000 2.52435 R15 2.19596 0.00000 -0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92595 0.00000 -0.00000 0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 0.00000 2.95093 R22 2.79261 -0.00000 -0.00000 0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 0.00000 2.64215 R24 2.63742 0.00000 -0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 0.00000 2.63752 R28 2.61873 0.00000 -0.00000 0.00000 -0.00000 2.61873 R29 2.06049 0.00000 -0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 -0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 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1.78573 -0.00000 -0.00000 0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 0.00000 1.91618 A6 2.11306 -0.00000 0.00000 -0.00000 0.00000 2.11306 A7 2.25318 0.00000 -0.00000 0.00000 -0.00000 2.25318 A8 1.95705 0.00000 0.00000 -0.00000 0.00000 1.95705 A9 2.01031 0.00000 0.00000 -0.00000 0.00000 2.01031 A10 2.15149 0.00000 -0.00000 0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 -0.00000 0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 -0.00000 0.00000 0.00000 1.92511 A13 2.21694 0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 -0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 -0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 -0.00000 0.00000 1.87898 A17 1.90907 0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 0.00000 1.92257 A19 1.88522 0.00000 -0.00000 0.00000 -0.00000 1.88522 A20 1.91456 -0.00000 -0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 -0.00000 0.00000 1.83688 A22 1.95707 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 -0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 -0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 -0.00000 0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.554911D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200605 5.357296 7.722657 2 9 0 -0.349916 7.417952 1.469609 3 9 0 2.952301 10.149495 4.814116 4 8 0 2.729740 5.925648 5.047759 5 1 0 1.785130 5.732435 4.980047 6 7 0 5.158139 6.088281 1.631981 7 7 0 4.906019 8.150115 2.525589 8 7 0 4.745843 7.199220 3.471112 9 7 0 1.882675 7.727844 8.746253 10 7 0 -0.105230 9.146648 15.942548 11 6 0 5.151700 7.433663 1.444592 12 6 0 4.894489 5.980069 2.920978 13 6 0 4.414073 7.549001 4.828426 14 6 0 2.914218 7.317102 5.135081 15 6 0 2.014236 8.094531 4.123089 16 6 0 1.193726 7.391112 3.236051 17 6 0 0.433833 8.105582 2.322583 18 6 0 0.417230 9.501105 2.306406 19 6 0 1.256599 10.199062 3.160034 20 6 0 2.045121 9.486322 4.023919 21 6 0 2.562532 7.842268 6.470885 22 6 0 2.206052 7.121808 7.593365 23 6 0 1.769413 5.504773 9.340495 24 6 0 1.643082 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070105 6.427766 12.128687 27 6 0 0.716151 6.893109 13.384920 28 6 0 0.558538 8.268833 13.596119 29 6 0 0.758853 9.171484 12.542726 30 6 0 1.112056 8.695795 11.291387 31 6 0 0.192531 8.752922 14.890561 32 1 0 5.339634 7.900382 0.486930 33 1 0 4.803691 5.067492 3.491977 34 1 0 1.168352 6.308365 3.198593 35 1 0 -0.298579 9.996206 1.649606 36 1 0 2.576517 8.920320 6.595971 37 1 0 1.619099 4.621715 9.947163 38 1 0 1.191616 5.359519 11.987063 39 1 0 0.562562 6.197426 14.202337 40 1 0 0.636445 10.235969 12.710062 41 1 0 1.268397 9.385568 10.469748 42 1 0 4.668003 8.597185 4.970536 43 1 0 4.998703 6.932085 5.515106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060600 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441009 4.571678 0.966543 0.000000 6 N 6.810116 5.668602 5.611164 4.194175 4.765853 7 N 6.490656 5.410730 3.612740 4.005719 4.648600 8 N 5.286450 5.479107 3.704670 2.858754 3.632378 9 N 2.601601 7.617746 4.740274 4.200511 4.263272 10 N 9.340379 14.577868 11.584309 11.709327 11.636441 11 C 7.241158 5.501695 4.854564 4.595956 5.169856 12 C 5.540847 5.628300 4.973951 3.035177 3.737540 13 C 4.252009 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617725 2.362279 2.463943 2.523165 16 C 5.027908 2.346032 3.632018 2.790917 2.478405 17 C 6.311526 1.347095 4.089987 4.177306 3.810504 18 C 7.048926 2.372398 3.624307 5.064249 4.818960 19 C 6.719478 3.629464 2.369356 4.898543 4.852067 20 C 5.545601 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803030 2.867072 2.393048 2.697841 22 C 1.769251 6.642369 4.177081 2.860971 2.989476 23 C 1.680796 8.372733 6.592479 4.418930 4.366416 24 C 2.560246 8.511945 6.059133 4.890757 4.877706 25 C 3.989369 9.735122 7.067090 6.350120 6.313191 26 C 4.673011 10.798744 8.420028 7.290133 7.217880 27 C 6.051739 11.974415 9.437325 8.631267 8.551712 28 C 6.758031 12.190223 9.294653 9.125738 9.065017 29 C 6.313457 11.265796 8.093154 8.402046 8.371046 30 C 5.006630 10.011872 6.888744 7.019509 7.004823 31 C 8.181777 13.498087 10.540469 10.550434 10.482271 32 H 8.287131 5.793909 5.429771 5.613581 6.125570 33 H 4.975812 6.014507 5.567985 2.730964 3.430483 34 H 4.736796 2.554546 4.532843 2.450270 1.971215 35 H 8.040358 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091036 2.197065 3.374685 3.660617 37 H 2.414053 9.141383 7.660414 5.190175 5.092495 38 H 4.382148 10.827295 8.803128 7.130236 7.041989 39 H 6.736116 12.823598 10.462715 9.411526 9.314587 40 H 7.149983 11.630216 8.229012 9.037237 9.019670 41 H 4.964121 9.353767 5.950235 6.595797 6.614319 42 H 4.915191 6.231099 2.319002 3.301506 4.064215 43 H 3.896484 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025305 0.000000 10 N 15.551495 14.356897 13.522652 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786721 14.303346 13 C 3.592297 2.430310 1.440389 4.667904 12.103730 14 C 4.337844 3.386831 2.477406 3.778010 11.369505 15 C 4.484951 3.304165 2.947598 4.639549 12.053991 16 C 4.470680 3.855121 3.565055 5.563306 12.892799 17 C 5.183194 4.477012 4.553465 6.595860 13.670327 18 C 5.880342 4.692807 5.039058 6.838393 13.650751 19 C 5.869879 4.233080 4.612011 6.140418 12.897861 20 C 5.192199 3.495022 3.581945 5.041733 12.115820 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833489 4.842469 1.342015 8.896677 23 C 8.440683 7.954814 6.795583 2.303909 7.769469 24 C 8.856840 8.010770 6.990410 1.335829 6.853888 25 C 10.279968 9.321067 8.355243 2.435634 5.383617 26 C 11.269787 10.483330 9.437150 3.713668 4.829004 27 C 12.590098 11.707268 10.705873 4.855388 3.506361 28 C 13.001989 11.894171 11.008786 5.056402 2.591694 29 C 12.161587 10.889684 10.103470 4.214294 3.507998 30 C 10.792314 9.567190 8.752191 2.829927 4.828908 31 C 14.406509 13.246618 12.391548 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573982 13.991203 34 H 4.291982 4.220797 3.696800 5.770764 13.118165 35 H 6.711777 5.591353 6.048736 7.763101 14.319474 36 H 6.271078 4.752663 4.175273 2.554824 9.726330 37 H 9.155209 8.850604 7.639325 3.340612 7.706684 38 H 11.112701 10.540574 9.409488 4.073006 5.627612 39 H 13.384509 12.610514 11.561256 5.818396 3.488867 40 H 12.663843 11.238485 10.557803 4.853407 3.490797 41 H 10.203348 8.824302 8.115027 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771776 11.977926 43 H 3.976944 3.229458 2.076828 4.558857 11.818882 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769865 2.560141 1.561567 0.000000 16 C 4.344732 3.973156 3.596001 2.563570 1.398167 17 C 4.845680 4.977282 4.736173 3.831991 2.395749 18 C 5.237580 5.728983 5.113320 4.359612 2.798074 19 C 5.075627 5.575957 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492365 1.477787 2.424131 22 C 6.825065 5.510215 3.564090 2.565697 3.609127 23 C 8.803736 7.155572 5.615324 4.720236 5.829932 24 C 9.012398 7.591635 5.669797 4.785901 5.750681 25 C 10.377491 9.017230 6.990699 6.156732 7.027686 26 C 11.481338 9.980393 8.107595 7.287125 8.231590 27 C 12.749029 11.304257 9.344432 8.548164 9.429207 28 C 13.017460 11.747236 9.604985 8.834262 9.585809 29 C 12.061746 10.948363 8.689275 7.934578 8.580565 30 C 10.717792 9.578398 7.347674 6.561149 7.249823 31 C 14.391938 13.155533 10.978042 10.229298 10.940317 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495540 3.750860 3.837999 2.795637 2.181880 35 H 6.026126 6.686830 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627047 7.870234 6.525515 5.665560 6.792379 38 H 11.451115 9.812760 8.150101 7.331381 8.366545 39 H 13.614277 12.086435 10.224045 9.433933 10.358456 40 H 12.455974 11.492163 9.143876 8.431392 8.956572 41 H 10.017156 9.040459 6.715115 5.953650 6.519442 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670021 4.969602 4.268685 2.993037 22 C 4.481464 5.647098 6.067362 5.479542 4.284597 23 C 6.415133 7.602570 8.202285 7.778009 6.647912 24 C 6.527366 7.605179 7.972876 7.379808 6.293847 25 C 7.833039 8.820721 9.069372 8.415775 7.410311 26 C 8.945518 9.968930 10.312559 9.731094 8.717378 27 C 10.172297 11.132165 11.385275 10.759633 9.804043 28 C 10.416567 11.275407 11.357644 10.636021 9.763156 29 C 9.485412 10.280715 10.247322 9.451908 8.621118 30 C 8.160717 9.013755 9.047718 8.270405 7.369642 31 C 11.776439 12.586951 12.608379 11.867132 11.047799 32 H 5.000558 5.242005 5.486608 5.394497 5.087172 33 H 4.300763 5.449141 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686669 37 H 7.272519 8.466191 9.145168 8.792231 7.676634 38 H 8.983741 10.075578 10.557819 10.066869 9.009475 39 H 11.049104 12.032713 12.347008 11.765511 10.798843 40 H 9.907607 10.605627 10.431882 9.570214 8.831502 41 H 7.503986 8.289219 8.208410 7.354851 6.493239 42 H 4.066160 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805571 9.842309 10.005823 11.351614 33 H 4.647158 5.271559 6.603274 7.213127 8.658097 34 H 3.873563 4.588304 6.223343 6.566676 7.935356 35 H 6.005842 7.061417 9.143267 8.881444 9.916285 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202554 4.841418 2.712798 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477440 3.778543 4.072690 2.667574 2.149547 42 H 2.693317 3.888081 6.087806 5.899804 7.096050 43 H 2.770718 3.486266 5.205683 5.384642 6.699866 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487113 13.738608 13.958706 12.959224 11.629334 33 H 9.506985 10.858692 11.417688 10.729377 9.360745 34 H 8.931432 10.213112 10.598294 9.781511 8.437790 35 H 11.154291 12.180989 12.101142 10.975354 9.830814 36 H 6.252443 7.325324 7.314283 6.223413 4.923615 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300022 9.451077 9.560136 8.541038 7.253112 43 H 7.708934 8.959673 9.316905 8.507566 7.182069 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836391 4.164470 0.000000 34 H 11.984582 5.223719 3.852470 0.000000 35 H 13.308262 6.126479 7.329373 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821532 37 H 6.598421 10.681201 7.211780 6.970735 10.070357 38 H 4.576424 12.486598 9.235738 8.839573 11.427273 39 H 2.672291 14.623026 11.574789 11.020965 13.143187 40 H 2.674147 13.303381 11.360115 10.304225 11.102498 41 H 4.593617 10.882896 8.934953 7.896131 8.979042 42 H 10.883979 4.586868 3.829267 4.541590 6.136186 43 H 10.691767 5.131900 2.758222 4.519607 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607657 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548047 6.333962 4.960918 4.306063 0.000000 41 H 4.115067 4.805245 4.303163 4.959302 2.478216 42 H 2.668477 7.061656 8.473453 10.384587 8.879152 43 H 3.314865 6.033461 7.671577 9.781976 9.039488 41 42 43 41 H 0.000000 42 H 6.513079 0.000000 43 H 6.669576 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474058109 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2846. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 366 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2846. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3341 2671. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 1 cycles NFock= 1 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 0.000000180 0.000000067 0.000000130 2 9 -0.000001517 -0.000000387 0.000000731 3 9 -0.000000524 -0.000000210 -0.000000444 4 8 -0.000000550 -0.000000174 -0.000000014 5 1 -0.000000606 -0.000000158 0.000000268 6 7 -0.000001516 -0.000000529 -0.000000728 7 7 -0.000001211 -0.000000469 -0.000000787 8 7 -0.000000979 -0.000000349 -0.000000701 9 7 0.000000522 0.000000242 0.000000045 10 7 0.000002577 0.000000831 0.000000507 11 6 -0.000001526 -0.000000544 -0.000000837 12 6 -0.000001174 -0.000000390 -0.000000603 13 6 -0.000000584 -0.000000251 -0.000000653 14 6 -0.000000472 -0.000000160 -0.000000236 15 6 -0.000000816 -0.000000195 -0.000000032 16 6 -0.000001044 -0.000000284 0.000000290 17 6 -0.000001248 -0.000000318 0.000000448 18 6 -0.000001174 -0.000000228 0.000000382 19 6 -0.000000996 -0.000000613 0.000000023 20 6 -0.000000816 -0.000000119 -0.000000173 21 6 -0.000000102 -0.000000030 -0.000000187 22 6 0.000000160 0.000000012 0.000000062 23 6 0.000000622 0.000000200 0.000000331 24 6 0.000000773 0.000000199 0.000000244 25 6 0.000001155 0.000000394 0.000000274 26 6 0.000001458 0.000000455 0.000000460 27 6 0.000001828 0.000000647 0.000000488 28 6 0.000001888 0.000000618 0.000000411 29 6 0.000001578 0.000000484 0.000000292 30 6 0.000001216 0.000000438 0.000000199 31 6 0.000002282 0.000000716 0.000000396 32 1 -0.000001791 -0.000000631 -0.000000919 33 1 -0.000001025 -0.000000366 -0.000000525 34 1 -0.000001073 -0.000000294 0.000000389 35 1 -0.000001408 -0.000000402 0.000000494 36 1 -0.000000055 -0.000000009 -0.000000223 37 1 0.000000770 0.000000254 0.000000423 38 1 0.000001390 0.000000450 0.000000459 39 1 0.000002033 0.000000665 0.000000561 40 1 0.000001678 0.000000531 0.000000187 41 1 0.000001027 0.000000327 0.000000081 42 1 -0.000000520 -0.000000227 -0.000000783 43 1 -0.000000410 -0.000000194 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002577 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000043 Search for a local minimum. Step number 54 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 54 DE= -2.18D-11 DEPred=-1.55D-12 R= 1.40D+01 Trust test= 1.40D+01 RLast= 3.71D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00059 0.00258 0.00419 0.00513 0.00662 Eigenvalues --- 0.01171 0.01491 0.01574 0.01705 0.01800 Eigenvalues --- 0.01840 0.01852 0.01994 0.02073 0.02081 Eigenvalues --- 0.02087 0.02126 0.02139 0.02145 0.02182 Eigenvalues --- 0.02189 0.02199 0.02211 0.02219 0.02301 Eigenvalues --- 0.02360 0.02407 0.02484 0.02511 0.02525 Eigenvalues --- 0.02584 0.03832 0.04696 0.04957 0.05495 Eigenvalues --- 0.05587 0.06235 0.06714 0.07072 0.07376 Eigenvalues --- 0.07629 0.08495 0.09354 0.11198 0.12709 Eigenvalues --- 0.14710 0.15475 0.15868 0.15883 0.15996 Eigenvalues --- 0.16000 0.16006 0.16031 0.16047 0.16113 Eigenvalues --- 0.16165 0.16279 0.18942 0.21355 0.22062 Eigenvalues --- 0.22672 0.23007 0.23241 0.23784 0.23842 Eigenvalues --- 0.23904 0.23958 0.24235 0.24905 0.25015 Eigenvalues --- 0.25158 0.25476 0.25855 0.25955 0.26580 Eigenvalues --- 0.27569 0.28663 0.32202 0.33474 0.34361 Eigenvalues --- 0.34461 0.34845 0.34978 0.35258 0.35337 Eigenvalues --- 0.35367 0.35390 0.35448 0.35537 0.35822 Eigenvalues --- 0.35871 0.35921 0.36356 0.37095 0.40371 Eigenvalues --- 0.40613 0.40874 0.41208 0.41971 0.42511 Eigenvalues --- 0.43271 0.44196 0.45187 0.45746 0.45991 Eigenvalues --- 0.46650 0.46718 0.47008 0.47647 0.48849 Eigenvalues --- 0.49718 0.50932 0.51738 0.52467 0.52693 Eigenvalues --- 0.54032 0.54378 0.54477 0.55983 0.57339 Eigenvalues --- 0.59985 0.66182 1.26880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-4.55018438D-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: 0.55713 0.44287 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 -0.00000 0.00000 0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 -0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49431 0.00000 -0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 -0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 -0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 -0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 -0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 -0.00000 -0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 -0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 -0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 -0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 -0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 -0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 -0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 -0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 -0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 -0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 -0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 -0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 -0.00000 -0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 -0.00000 0.00000 0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 -0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 -0.00000 0.00000 0.00000 1.91618 A6 2.11306 0.00000 -0.00000 0.00000 0.00000 2.11306 A7 2.25318 -0.00000 0.00000 -0.00000 -0.00000 2.25318 A8 1.95705 -0.00000 -0.00000 0.00000 0.00000 1.95705 A9 2.01031 -0.00000 -0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 -0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 -0.00000 0.00000 0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 -0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 -0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 0.00000 -0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 -0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 -0.00000 -0.00000 -0.00000 1.95707 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0.00000 0.07026 D59 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D60 -0.05385 -0.00000 0.00000 -0.00000 -0.00000 -0.05385 D61 0.05274 0.00000 -0.00000 0.00000 0.00000 0.05274 D62 -3.13896 0.00000 0.00000 0.00000 0.00000 -3.13896 D63 -3.10807 0.00000 -0.00000 0.00000 0.00000 -3.10807 D64 0.08496 0.00000 -0.00000 0.00000 0.00000 0.08496 D65 0.08437 -0.00000 -0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 -0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 -0.00000 -0.00000 -0.03646 D68 3.05114 0.00000 0.00000 -0.00000 -0.00000 3.05114 D69 3.06302 -0.00000 0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 0.00000 0.00000 -0.00000 -0.00000 -0.04059 D71 0.08270 0.00000 -0.00000 -0.00000 -0.00000 0.08270 D72 -3.11815 -0.00000 -0.00000 -0.00000 -0.00000 -3.11815 D73 -3.06582 0.00000 -0.00000 0.00000 0.00000 -3.06582 D74 0.01652 0.00000 -0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 -0.00000 0.00000 0.00314 D76 3.13500 -0.00000 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.029930D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200605 5.357296 7.722657 2 9 0 -0.349913 7.417952 1.469604 3 9 0 2.952299 10.149496 4.814116 4 8 0 2.729738 5.925648 5.047759 5 1 0 1.785127 5.732436 4.980047 6 7 0 5.158140 6.088279 1.631984 7 7 0 4.906018 8.150114 2.525590 8 7 0 4.745843 7.199220 3.471113 9 7 0 1.882673 7.727844 8.746253 10 7 0 -0.105228 9.146648 15.942550 11 6 0 5.151701 7.433661 1.444593 12 6 0 4.894490 5.980068 2.920980 13 6 0 4.414071 7.549001 4.828427 14 6 0 2.914216 7.317103 5.135081 15 6 0 2.014235 8.094532 4.123088 16 6 0 1.193726 7.391113 3.236048 17 6 0 0.433835 8.105583 2.322580 18 6 0 0.417232 9.501106 2.306403 19 6 0 1.256599 10.199063 3.160032 20 6 0 2.045120 9.486323 4.023919 21 6 0 2.562529 7.842269 6.470885 22 6 0 2.206050 7.121808 7.593365 23 6 0 1.769413 5.504773 9.340495 24 6 0 1.643081 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070107 6.427765 12.128687 27 6 0 0.716154 6.893108 13.384921 28 6 0 0.558539 8.268832 13.596120 29 6 0 0.758853 9.171483 12.542726 30 6 0 1.112055 8.695794 11.291387 31 6 0 0.192532 8.752922 14.890562 32 1 0 5.339635 7.900380 0.486931 33 1 0 4.803692 5.067491 3.491980 34 1 0 1.168353 6.308366 3.198591 35 1 0 -0.298576 9.996207 1.649602 36 1 0 2.576514 8.920320 6.595971 37 1 0 1.619100 4.621715 9.947163 38 1 0 1.191618 5.359519 11.987064 39 1 0 0.562565 6.197425 14.202338 40 1 0 0.636444 10.235969 12.710063 41 1 0 1.268395 9.385568 10.469748 42 1 0 4.668002 8.597186 4.970537 43 1 0 4.998701 6.932085 5.515108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060603 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441010 4.571678 0.966543 0.000000 6 N 6.810114 5.668601 5.611166 4.194175 4.765854 7 N 6.490655 5.410728 3.612741 4.005718 4.648600 8 N 5.286449 5.479106 3.704671 2.858754 3.632378 9 N 2.601601 7.617749 4.740274 4.200511 4.263271 10 N 9.340379 14.577874 11.584309 11.709327 11.636441 11 C 7.241156 5.501693 4.854566 4.595955 5.169856 12 C 5.540845 5.628300 4.973952 3.035177 3.737541 13 C 4.252008 5.830472 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525935 3.617725 2.362279 2.463943 2.523166 16 C 5.027910 2.346032 3.632018 2.790917 2.478406 17 C 6.311528 1.347095 4.089987 4.177306 3.810505 18 C 7.048928 2.372397 3.624307 5.064249 4.818961 19 C 6.719479 3.629463 2.369356 4.898543 4.852067 20 C 5.545602 4.066800 1.373748 3.767673 3.882454 21 C 2.805889 5.803031 2.867072 2.393048 2.697841 22 C 1.769251 6.642371 4.177081 2.860971 2.989475 23 C 1.680796 8.372737 6.592479 4.418930 4.366416 24 C 2.560246 8.511949 6.059133 4.890757 4.877706 25 C 3.989369 9.735126 7.067090 6.350120 6.313191 26 C 4.673011 10.798749 8.420029 7.290134 7.217881 27 C 6.051739 11.974420 9.437325 8.631267 8.551712 28 C 6.758031 12.190228 9.294653 9.125738 9.065017 29 C 6.313457 11.265801 8.093154 8.402046 8.371046 30 C 5.006630 10.011876 6.888744 7.019509 7.004822 31 C 8.181778 13.498092 10.540469 10.550434 10.482271 32 H 8.287130 5.793905 5.429773 5.613580 6.125569 33 H 4.975810 6.014508 5.567986 2.730964 3.430485 34 H 4.736798 2.554547 4.532843 2.450269 1.971216 35 H 8.040361 2.585040 4.539365 6.106358 5.797709 36 H 3.755778 6.091036 2.197065 3.374685 3.660616 37 H 2.414053 9.141387 7.660415 5.190175 5.092495 38 H 4.382148 10.827300 8.803128 7.130236 7.041989 39 H 6.736116 12.823604 10.462715 9.411526 9.314587 40 H 7.149983 11.630221 8.229012 9.037237 9.019669 41 H 4.964121 9.353770 5.950235 6.595797 6.614318 42 H 4.915190 6.231098 2.319002 3.301506 4.064215 43 H 3.896482 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001855 6.929328 6.025304 0.000000 10 N 15.551494 14.356897 13.522651 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516454 12 C 1.320126 2.205802 1.345761 6.786720 14.303345 13 C 3.592297 2.430310 1.440389 4.667904 12.103729 14 C 4.337844 3.386831 2.477406 3.778010 11.369505 15 C 4.484951 3.304164 2.947598 4.639550 12.053993 16 C 4.470680 3.855119 3.565054 5.563308 12.892802 17 C 5.183194 4.477010 4.553464 6.595862 13.670332 18 C 5.880343 4.692805 5.039058 6.838396 13.650755 19 C 5.869880 4.233080 4.612011 6.140420 12.897864 20 C 5.192201 3.495022 3.581946 5.041734 12.115822 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732093 5.833488 4.842468 1.342015 8.896677 23 C 8.440681 7.954813 6.795582 2.303909 7.769469 24 C 8.856839 8.010769 6.990409 1.335829 6.853888 25 C 10.279967 9.321067 8.355242 2.435634 5.383617 26 C 11.269785 10.483329 9.437148 3.713668 4.829004 27 C 12.590096 11.707267 10.705871 4.855388 3.506361 28 C 13.001988 11.894171 11.008785 5.056402 2.591694 29 C 12.161586 10.889683 10.103469 4.214294 3.507998 30 C 10.792313 9.567190 8.752190 2.829927 4.828908 31 C 14.406508 13.246617 12.391547 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433985 33 H 2.151099 3.232173 2.132615 6.573980 13.991201 34 H 4.291980 4.220794 3.696799 5.770766 13.118168 35 H 6.711778 5.591352 6.048736 7.763104 14.319479 36 H 6.271078 4.752664 4.175274 2.554825 9.726330 37 H 9.155207 8.850603 7.639324 3.340612 7.706684 38 H 11.112699 10.540573 9.409486 4.073006 5.627612 39 H 13.384507 12.610513 11.561254 5.818396 3.488867 40 H 12.663843 11.238485 10.557803 4.853407 3.490797 41 H 10.203348 8.824302 8.115026 2.468971 5.647608 42 H 4.204853 2.496857 2.051497 4.771776 11.977925 43 H 3.976944 3.229459 2.076828 4.558855 11.818879 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177891 3.769866 2.560141 1.561567 0.000000 16 C 4.344731 3.973156 3.596001 2.563570 1.398167 17 C 4.845678 4.977283 4.736173 3.831991 2.395750 18 C 5.237579 5.728984 5.113320 4.359612 2.798074 19 C 5.075627 5.575958 4.447021 3.867066 2.435270 20 C 4.529590 4.650721 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825064 5.510214 3.564089 2.565697 3.609128 23 C 8.803735 7.155570 5.615322 4.720236 5.829934 24 C 9.012397 7.591634 5.669795 4.785901 5.750683 25 C 10.377490 9.017228 6.990697 6.156732 7.027688 26 C 11.481337 9.980391 8.107593 7.287125 8.231592 27 C 12.749027 11.304256 9.344430 8.548164 9.429209 28 C 13.017459 11.747234 9.604984 8.834262 9.585810 29 C 12.061745 10.948362 8.689274 7.934578 8.580566 30 C 10.717792 9.578397 7.347673 6.561149 7.249825 31 C 14.391938 13.155531 10.978040 10.229298 10.940318 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845310 3.366103 4.164414 34 H 4.495537 3.750859 3.837998 2.795637 2.181880 35 H 6.026125 6.686831 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627045 7.870231 6.525513 5.665560 6.792380 38 H 11.451114 9.812758 8.150099 7.331381 8.366547 39 H 13.614276 12.086433 10.224044 9.433933 10.358457 40 H 12.455974 11.492162 9.143875 8.431392 8.956573 41 H 10.017156 9.040459 6.715114 5.953650 6.519444 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541374 4.670022 4.969603 4.268686 2.993037 22 C 4.481466 5.647100 6.067363 5.479543 4.284598 23 C 6.415136 7.602573 8.202288 7.778011 6.647913 24 C 6.527368 7.605182 7.972879 7.379810 6.293849 25 C 7.833042 8.820724 9.069376 8.415778 7.410312 26 C 8.945521 9.968935 10.312563 9.731097 8.717379 27 C 10.172301 11.132169 11.385279 10.759636 9.804044 28 C 10.416570 11.275411 11.357648 10.636024 9.763157 29 C 9.485415 10.280718 10.247326 9.451911 8.621119 30 C 8.160720 9.013758 9.047721 8.270408 7.369644 31 C 11.776442 12.586955 12.608384 11.867135 11.047800 32 H 5.000556 5.242003 5.486607 5.394497 5.087173 33 H 4.300764 5.449142 6.348508 6.247006 5.236292 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686669 37 H 7.272521 8.466195 9.145171 8.792233 7.676635 38 H 8.983744 10.075582 10.557823 10.066871 9.009476 39 H 11.049107 12.032718 12.347012 11.765514 10.798845 40 H 9.907609 10.605630 10.431885 9.570216 8.831503 41 H 7.503988 8.289222 8.208413 7.354853 6.493240 42 H 4.066159 5.018119 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805571 9.842308 10.005823 11.351613 33 H 4.647158 5.271558 6.603272 7.213125 8.658095 34 H 3.873563 4.588305 6.223345 6.566679 7.935358 35 H 6.005843 7.061419 9.143271 8.881447 9.916289 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202554 4.841418 2.712798 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477440 3.778543 4.072689 2.667574 2.149547 42 H 2.693317 3.888081 6.087805 5.899803 7.096049 43 H 2.770717 3.486265 5.205680 5.384640 6.699864 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487112 13.738607 13.958706 12.959224 11.629334 33 H 9.506983 10.858689 11.417686 10.729375 9.360744 34 H 8.931435 10.213116 10.598298 9.781513 8.437793 35 H 11.154295 12.180994 12.101147 10.975358 9.830818 36 H 6.252443 7.325324 7.314283 6.223413 4.923615 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300021 9.451076 9.560135 8.541037 7.253111 43 H 7.708931 8.959670 9.316903 8.507563 7.182067 31 32 33 34 35 31 C 0.000000 32 H 15.319402 0.000000 33 H 12.836388 4.164470 0.000000 34 H 11.984585 5.223715 3.852471 0.000000 35 H 13.308267 6.126477 7.329375 4.260449 0.000000 36 H 8.632012 6.781998 5.425806 4.510811 5.821533 37 H 6.598421 10.681199 7.211777 6.970738 10.070361 38 H 4.576424 12.486596 9.235736 8.839577 11.427278 39 H 2.672291 14.623025 11.574787 11.020969 13.143192 40 H 2.674147 13.303381 11.360113 10.304227 11.102502 41 H 4.593617 10.882896 8.934952 7.896133 8.979046 42 H 10.883978 4.586868 3.829267 4.541589 6.136185 43 H 10.691765 5.131900 2.758222 4.519606 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607657 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548047 6.333962 4.960918 4.306063 0.000000 41 H 4.115067 4.805245 4.303163 4.959302 2.478216 42 H 2.668478 7.061655 8.473451 10.384585 8.879152 43 H 3.314865 6.033458 7.671574 9.781973 9.039486 41 42 43 41 H 0.000000 42 H 6.513079 0.000000 43 H 6.669574 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167523 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473480376 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2798 118. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 2835 2589. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 4 cycles NFock= 4 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 0.000000165 0.000000074 0.000000208 2 9 -0.000001536 -0.000000409 0.000000715 3 9 -0.000000505 -0.000000189 -0.000000423 4 8 -0.000000574 -0.000000164 -0.000000013 5 1 -0.000000584 -0.000000158 0.000000261 6 7 -0.000001520 -0.000000531 -0.000000715 7 7 -0.000001209 -0.000000440 -0.000000818 8 7 -0.000000974 -0.000000365 -0.000000694 9 7 0.000000519 0.000000139 0.000000075 10 7 0.000002576 0.000000830 0.000000501 11 6 -0.000001539 -0.000000548 -0.000000819 12 6 -0.000001162 -0.000000408 -0.000000633 13 6 -0.000000587 -0.000000231 -0.000000619 14 6 -0.000000509 -0.000000180 -0.000000180 15 6 -0.000000746 -0.000000259 0.000000016 16 6 -0.000001032 -0.000000290 0.000000286 17 6 -0.000001280 -0.000000362 0.000000444 18 6 -0.000001263 -0.000000395 0.000000308 19 6 -0.000000979 -0.000000172 0.000000032 20 6 -0.000000764 -0.000000304 -0.000000132 21 6 -0.000000122 -0.000000054 -0.000000112 22 6 0.000000186 0.000000063 0.000000024 23 6 0.000000630 0.000000227 0.000000261 24 6 0.000000771 0.000000274 0.000000192 25 6 0.000001162 0.000000376 0.000000271 26 6 0.000001437 0.000000477 0.000000388 27 6 0.000001797 0.000000576 0.000000463 28 6 0.000001896 0.000000605 0.000000382 29 6 0.000001624 0.000000532 0.000000243 30 6 0.000001262 0.000000392 0.000000193 31 6 0.000002256 0.000000748 0.000000484 32 1 -0.000001793 -0.000000632 -0.000000916 33 1 -0.000001025 -0.000000360 -0.000000524 34 1 -0.000001075 -0.000000292 0.000000393 35 1 -0.000001418 -0.000000385 0.000000481 36 1 -0.000000053 -0.000000045 -0.000000233 37 1 0.000000778 0.000000283 0.000000400 38 1 0.000001365 0.000000464 0.000000466 39 1 0.000002008 0.000000665 0.000000572 40 1 0.000001695 0.000000540 0.000000204 41 1 0.000001044 0.000000327 0.000000102 42 1 -0.000000516 -0.000000231 -0.000000788 43 1 -0.000000407 -0.000000191 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002576 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000011 Search for a local minimum. Step number 55 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 55 DE= -2.82D-11 DEPred=-1.03D-12 R= 2.74D+01 Trust test= 2.74D+01 RLast= 5.25D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00060 0.00274 0.00416 0.00512 0.00661 Eigenvalues --- 0.01155 0.01501 0.01575 0.01710 0.01801 Eigenvalues --- 0.01830 0.01864 0.01918 0.02058 0.02077 Eigenvalues --- 0.02086 0.02124 0.02139 0.02144 0.02181 Eigenvalues --- 0.02189 0.02200 0.02210 0.02218 0.02295 Eigenvalues --- 0.02357 0.02409 0.02469 0.02509 0.02522 Eigenvalues --- 0.02588 0.03812 0.04662 0.04946 0.05490 Eigenvalues --- 0.05607 0.06229 0.06705 0.07127 0.07336 Eigenvalues --- 0.07630 0.08494 0.09335 0.11414 0.12727 Eigenvalues --- 0.14990 0.15468 0.15794 0.15893 0.15991 Eigenvalues --- 0.16000 0.16007 0.16034 0.16048 0.16114 Eigenvalues --- 0.16160 0.16258 0.18923 0.21124 0.22064 Eigenvalues --- 0.22669 0.22999 0.23328 0.23759 0.23814 Eigenvalues --- 0.23841 0.23962 0.24238 0.24880 0.25004 Eigenvalues --- 0.25144 0.25483 0.25857 0.25980 0.26620 Eigenvalues --- 0.27554 0.28698 0.32214 0.33806 0.34358 Eigenvalues --- 0.34425 0.34818 0.34979 0.35257 0.35336 Eigenvalues --- 0.35365 0.35385 0.35448 0.35541 0.35824 Eigenvalues --- 0.35872 0.35973 0.36333 0.36928 0.40318 Eigenvalues --- 0.40632 0.40916 0.41236 0.41960 0.42513 Eigenvalues --- 0.43226 0.44428 0.45181 0.45759 0.45996 Eigenvalues --- 0.46671 0.46710 0.46973 0.47557 0.48929 Eigenvalues --- 0.49751 0.51164 0.51671 0.52496 0.52686 Eigenvalues --- 0.53977 0.54411 0.54488 0.56003 0.57352 Eigenvalues --- 0.59991 0.66300 1.26893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.36997831D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.94220 0.05780 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 -0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 -0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 -0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 -0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 -0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 -0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 -0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 -0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 0.00000 0.00000 2.95093 R22 2.79261 -0.00000 -0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 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1.78742 A4 1.78573 -0.00000 -0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 -0.00000 0.00000 0.00000 1.91618 A6 2.11306 -0.00000 -0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 -0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 -0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 -0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 -0.00000 -0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 -0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 0.00000 -0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 -0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.415682D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200606 5.357296 7.722657 2 9 0 -0.349919 7.417952 1.469613 3 9 0 2.952304 10.149495 4.814115 4 8 0 2.729742 5.925647 5.047759 5 1 0 1.785131 5.732435 4.980047 6 7 0 5.158137 6.088281 1.631979 7 7 0 4.906019 8.150115 2.525588 8 7 0 4.745844 7.199220 3.471110 9 7 0 1.882676 7.727844 8.746253 10 7 0 -0.105233 9.146649 15.942547 11 6 0 5.151699 7.433663 1.444590 12 6 0 4.894489 5.980069 2.920976 13 6 0 4.414074 7.549000 4.828425 14 6 0 2.914220 7.317102 5.135081 15 6 0 2.014237 8.094531 4.123090 16 6 0 1.193725 7.391112 3.236053 17 6 0 0.433832 8.105583 2.322587 18 6 0 0.417230 9.501105 2.306409 19 6 0 1.256600 10.199062 3.160036 20 6 0 2.045122 9.486322 4.023920 21 6 0 2.562534 7.842268 6.470885 22 6 0 2.206054 7.121808 7.593365 23 6 0 1.769413 5.504773 9.340495 24 6 0 1.643082 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070106 6.427766 12.128687 27 6 0 0.716151 6.893109 13.384920 28 6 0 0.558536 8.268833 13.596118 29 6 0 0.758851 9.171484 12.542725 30 6 0 1.112055 8.695795 11.291386 31 6 0 0.192528 8.752923 14.890560 32 1 0 5.339633 7.900383 0.486928 33 1 0 4.803690 5.067491 3.491974 34 1 0 1.168351 6.308365 3.198596 35 1 0 -0.298580 9.996207 1.649610 36 1 0 2.576520 8.920319 6.595972 37 1 0 1.619098 4.621715 9.947162 38 1 0 1.191617 5.359519 11.987063 39 1 0 0.562561 6.197426 14.202337 40 1 0 0.636442 10.235970 12.710061 41 1 0 1.268395 9.385568 10.469747 42 1 0 4.668005 8.597185 4.970536 43 1 0 4.998705 6.932084 5.515105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060598 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799153 4.441008 4.571678 0.966543 0.000000 6 N 6.810117 5.668603 5.611163 4.194176 4.765853 7 N 6.490657 5.410732 3.612739 4.005719 4.648600 8 N 5.286451 5.479108 3.704668 2.858754 3.632377 9 N 2.601601 7.617743 4.740275 4.200511 4.263272 10 N 9.340379 14.577863 11.584309 11.709327 11.636440 11 C 7.241159 5.501697 4.854563 4.595957 5.169856 12 C 5.540848 5.628301 4.973949 3.035177 3.737539 13 C 4.252010 5.830474 2.983211 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617725 2.362279 2.463943 2.523165 16 C 5.027906 2.346032 3.632018 2.790917 2.478404 17 C 6.311524 1.347095 4.089987 4.177306 3.810504 18 C 7.048924 2.372398 3.624307 5.064249 4.818960 19 C 6.719477 3.629463 2.369356 4.898543 4.852066 20 C 5.545601 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803029 2.867072 2.393048 2.697842 22 C 1.769251 6.642367 4.177081 2.860971 2.989476 23 C 1.680796 8.372730 6.592479 4.418930 4.366415 24 C 2.560246 8.511942 6.059134 4.890757 4.877706 25 C 3.989369 9.735118 7.067091 6.350120 6.313191 26 C 4.673011 10.798740 8.420029 7.290133 7.217880 27 C 6.051739 11.974410 9.437326 8.631267 8.551711 28 C 6.758031 12.190218 9.294653 9.125738 9.065017 29 C 6.313457 11.265791 8.093154 8.402046 8.371046 30 C 5.006630 10.011867 6.888744 7.019509 7.004822 31 C 8.181777 13.498082 10.540470 10.550434 10.482271 32 H 8.287132 5.793911 5.429769 5.613581 6.125569 33 H 4.975813 6.014507 5.567984 2.730963 3.430482 34 H 4.736794 2.554546 4.532843 2.450270 1.971213 35 H 8.040356 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091035 2.197066 3.374685 3.660617 37 H 2.414053 9.141379 7.660415 5.190175 5.092494 38 H 4.382148 10.827291 8.803128 7.130236 7.041989 39 H 6.736116 12.823594 10.462716 9.411526 9.314587 40 H 7.149983 11.630211 8.229013 9.037237 9.019669 41 H 4.964121 9.353762 5.950235 6.595797 6.614318 42 H 4.915192 6.231100 2.319001 3.301506 4.064215 43 H 3.896486 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929328 6.025305 0.000000 10 N 15.551496 14.356898 13.522653 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205802 1.345761 6.786722 14.303348 13 C 3.592297 2.430310 1.440389 4.667905 12.103732 14 C 4.337844 3.386832 2.477406 3.778010 11.369506 15 C 4.484951 3.304165 2.947598 4.639548 12.053990 16 C 4.470681 3.855123 3.565056 5.563304 12.892796 17 C 5.183194 4.477014 4.553465 6.595857 13.670323 18 C 5.880342 4.692808 5.039058 6.838391 13.650746 19 C 5.869878 4.233081 4.612011 6.140417 12.897859 20 C 5.192199 3.495022 3.581945 5.041732 12.115819 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732095 5.833489 4.842469 1.342015 8.896677 23 C 8.440684 7.954815 6.795584 2.303909 7.769469 24 C 8.856841 8.010770 6.990411 1.335829 6.853888 25 C 10.279969 9.321068 8.355244 2.435634 5.383617 26 C 11.269788 10.483330 9.437151 3.713668 4.829004 27 C 12.590099 11.707269 10.705874 4.855388 3.506361 28 C 13.001990 11.894172 11.008787 5.056402 2.591694 29 C 12.161588 10.889685 10.103471 4.214294 3.507998 30 C 10.792315 9.567191 8.752192 2.829927 4.828909 31 C 14.406511 13.246618 12.391549 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573983 13.991205 34 H 4.291983 4.220799 3.696801 5.770762 13.118162 35 H 6.711777 5.591354 6.048736 7.763099 14.319469 36 H 6.271077 4.752663 4.175273 2.554825 9.726330 37 H 9.155211 8.850605 7.639327 3.340612 7.706684 38 H 11.112702 10.540575 9.409489 4.073005 5.627612 39 H 13.384511 12.610515 11.561257 5.818396 3.488867 40 H 12.663844 11.238486 10.557805 4.853408 3.490798 41 H 10.203349 8.824302 8.115028 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771777 11.977928 43 H 3.976944 3.229458 2.076828 4.558858 11.818885 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344734 3.973156 3.596002 2.563570 1.398167 17 C 4.845681 4.977283 4.736174 3.831991 2.395749 18 C 5.237580 5.728983 5.113321 4.359612 2.798074 19 C 5.075627 5.575957 4.447021 3.867067 2.435270 20 C 4.529588 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510215 3.564091 2.565697 3.609126 23 C 8.803737 7.155573 5.615325 4.720236 5.829931 24 C 9.012399 7.591636 5.669798 4.785901 5.750680 25 C 10.377492 9.017231 6.990700 6.156732 7.027685 26 C 11.481339 9.980394 8.107596 7.287125 8.231589 27 C 12.749029 11.304259 9.344433 8.548164 9.429206 28 C 13.017460 11.747237 9.604987 8.834262 9.585807 29 C 12.061746 10.948364 8.689277 7.934578 8.580563 30 C 10.717793 9.578400 7.347675 6.561150 7.249822 31 C 14.391939 13.155535 10.978043 10.229299 10.940315 32 H 1.081787 3.132148 4.452946 5.275242 4.931291 33 H 3.148279 1.080315 2.845310 3.366102 4.164412 34 H 4.495542 3.750861 3.838000 2.795637 2.181880 35 H 6.026127 6.686831 6.188926 5.445016 3.883761 36 H 5.947976 5.246298 2.895055 2.195119 2.667064 37 H 9.627048 7.870235 6.525516 5.665560 6.792378 38 H 11.451116 9.812761 8.150102 7.331381 8.366544 39 H 13.614278 12.086436 10.224046 9.433933 10.358454 40 H 12.455974 11.492164 9.143877 8.431393 8.956570 41 H 10.017157 9.040460 6.715116 5.953650 6.519441 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670020 4.969601 4.268685 2.993037 22 C 4.481462 5.647096 6.067360 5.479541 4.284596 23 C 6.415131 7.602567 8.202283 7.778008 6.647911 24 C 6.527363 7.605176 7.972873 7.379806 6.293846 25 C 7.833036 8.820717 9.069369 8.415773 7.410309 26 C 8.945516 9.968927 10.312556 9.731092 8.717377 27 C 10.172295 11.132161 11.385271 10.759631 9.804041 28 C 10.416564 11.275403 11.357640 10.636018 9.763154 29 C 9.485409 10.280711 10.247318 9.451906 8.621116 30 C 8.160714 9.013751 9.047714 8.270403 7.369641 31 C 11.776436 12.586947 12.608375 11.867129 11.047798 32 H 5.000560 5.242007 5.486609 5.394497 5.087172 33 H 4.300763 5.449140 6.348506 6.247004 5.236289 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896541 2.686669 37 H 7.272516 8.466188 9.145165 8.792229 7.676633 38 H 8.983738 10.075575 10.557816 10.066867 9.009474 39 H 11.049101 12.032710 12.347005 11.765509 10.798842 40 H 9.907604 10.605622 10.431877 9.570211 8.831500 41 H 7.503983 8.289215 8.208406 7.354848 6.493238 42 H 4.066161 5.018120 5.097425 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971949 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805572 9.842310 10.005824 11.351615 33 H 4.647158 5.271559 6.603276 7.213128 8.658099 34 H 3.873562 4.588302 6.223340 6.566674 7.935353 35 H 6.005841 7.061415 9.143264 8.881441 9.916281 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240861 2.943643 38 H 6.202554 4.841418 2.712798 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954636 6.192113 5.917924 4.623381 3.405000 41 H 4.477440 3.778543 4.072689 2.667574 2.149547 42 H 2.693317 3.888081 6.087807 5.899805 7.096051 43 H 2.770718 3.486268 5.205685 5.384644 6.699869 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487114 13.738609 13.958707 12.959224 11.629334 33 H 9.506987 10.858694 11.417690 10.729378 9.360747 34 H 8.931430 10.213110 10.598291 9.781508 8.437787 35 H 11.154287 12.180985 12.101137 10.975349 9.830809 36 H 6.252443 7.325324 7.314283 6.223414 4.923615 37 H 2.884833 4.218142 5.266986 5.308235 4.319971 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300023 9.451078 9.560137 8.541039 7.253114 43 H 7.708936 8.959675 9.316908 8.507568 7.182071 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836392 4.164470 0.000000 34 H 11.984578 5.223721 3.852471 0.000000 35 H 13.308257 6.126480 7.329373 4.260448 0.000000 36 H 8.632012 6.781996 5.425806 4.510811 5.821532 37 H 6.598421 10.681202 7.211782 6.970733 10.070354 38 H 4.576424 12.486598 9.235740 8.839571 11.427270 39 H 2.672291 14.623027 11.574791 11.020962 13.143183 40 H 2.674147 13.303381 11.360117 10.304222 11.102492 41 H 4.593617 10.882896 8.934954 7.896128 8.979037 42 H 10.883980 4.586868 3.829267 4.541591 6.136186 43 H 10.691770 5.131900 2.758222 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607656 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548048 6.333962 4.960918 4.306063 0.000000 41 H 4.115068 4.805245 4.303163 4.959302 2.478216 42 H 2.668477 7.061657 8.473453 10.384588 8.879154 43 H 3.314865 6.033463 7.671579 9.781978 9.039491 41 42 43 41 H 0.000000 42 H 6.513081 0.000000 43 H 6.669578 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474447076 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3166 3046. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3195 994. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 4 cycles NFock= 4 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 0.000000171 0.000000070 0.000000180 2 9 -0.000001529 -0.000000403 0.000000714 3 9 -0.000000540 -0.000000207 -0.000000450 4 8 -0.000000562 -0.000000188 -0.000000024 5 1 -0.000000581 -0.000000151 0.000000270 6 7 -0.000001515 -0.000000523 -0.000000702 7 7 -0.000001221 -0.000000436 -0.000000836 8 7 -0.000000968 -0.000000362 -0.000000684 9 7 0.000000521 0.000000153 0.000000062 10 7 0.000002572 0.000000835 0.000000509 11 6 -0.000001534 -0.000000545 -0.000000824 12 6 -0.000001163 -0.000000430 -0.000000637 13 6 -0.000000588 -0.000000238 -0.000000615 14 6 -0.000000521 -0.000000163 -0.000000167 15 6 -0.000000764 -0.000000242 0.000000009 16 6 -0.000001036 -0.000000293 0.000000289 17 6 -0.000001279 -0.000000347 0.000000435 18 6 -0.000001258 -0.000000373 0.000000312 19 6 -0.000000981 -0.000000258 0.000000039 20 6 -0.000000734 -0.000000243 -0.000000116 21 6 -0.000000123 -0.000000047 -0.000000125 22 6 0.000000184 0.000000075 0.000000007 23 6 0.000000631 0.000000215 0.000000292 24 6 0.000000767 0.000000265 0.000000219 25 6 0.000001158 0.000000377 0.000000274 26 6 0.000001433 0.000000481 0.000000402 27 6 0.000001797 0.000000596 0.000000464 28 6 0.000001891 0.000000624 0.000000401 29 6 0.000001623 0.000000513 0.000000264 30 6 0.000001257 0.000000397 0.000000205 31 6 0.000002275 0.000000724 0.000000428 32 1 -0.000001794 -0.000000632 -0.000000917 33 1 -0.000001021 -0.000000357 -0.000000524 34 1 -0.000001073 -0.000000292 0.000000384 35 1 -0.000001412 -0.000000384 0.000000481 36 1 -0.000000053 -0.000000049 -0.000000230 37 1 0.000000778 0.000000272 0.000000410 38 1 0.000001367 0.000000460 0.000000465 39 1 0.000002010 0.000000666 0.000000568 40 1 0.000001695 0.000000534 0.000000201 41 1 0.000001045 0.000000329 0.000000097 42 1 -0.000000518 -0.000000231 -0.000000794 43 1 -0.000000409 -0.000000191 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002572 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000029 RMS 0.000000007 Search for a local minimum. Step number 56 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 56 Trust test= 0.00D+00 RLast= 9.02D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00064 0.00270 0.00415 0.00509 0.00662 Eigenvalues --- 0.01167 0.01501 0.01573 0.01709 0.01801 Eigenvalues --- 0.01837 0.01873 0.01942 0.02063 0.02077 Eigenvalues --- 0.02087 0.02129 0.02139 0.02144 0.02181 Eigenvalues --- 0.02189 0.02200 0.02210 0.02218 0.02299 Eigenvalues --- 0.02360 0.02407 0.02473 0.02510 0.02524 Eigenvalues --- 0.02590 0.03817 0.04678 0.04951 0.05499 Eigenvalues --- 0.05600 0.06227 0.06709 0.07060 0.07354 Eigenvalues --- 0.07627 0.08495 0.09347 0.11336 0.12727 Eigenvalues --- 0.14882 0.15470 0.15822 0.15886 0.15993 Eigenvalues --- 0.15999 0.16006 0.16032 0.16049 0.16119 Eigenvalues --- 0.16160 0.16265 0.18923 0.21249 0.22064 Eigenvalues --- 0.22673 0.23009 0.23311 0.23768 0.23822 Eigenvalues --- 0.23859 0.23966 0.24224 0.24877 0.25012 Eigenvalues --- 0.25145 0.25487 0.25859 0.25983 0.26601 Eigenvalues --- 0.27558 0.28679 0.32218 0.33616 0.34356 Eigenvalues --- 0.34494 0.34831 0.34981 0.35258 0.35337 Eigenvalues --- 0.35367 0.35392 0.35448 0.35538 0.35823 Eigenvalues --- 0.35873 0.35952 0.36299 0.36980 0.40353 Eigenvalues --- 0.40605 0.40860 0.41210 0.41958 0.42513 Eigenvalues --- 0.43251 0.44339 0.45092 0.45735 0.45992 Eigenvalues --- 0.46662 0.46723 0.46993 0.47599 0.48898 Eigenvalues --- 0.49763 0.51058 0.51683 0.52382 0.52677 Eigenvalues --- 0.54016 0.54412 0.54509 0.55966 0.57357 Eigenvalues --- 0.59983 0.66040 1.26894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-7.65101465D-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= 6.41819584D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 -0.00000 0.00000 -0.00000 -0.00000 2.25318 A8 1.95705 0.00000 0.00000 0.00000 0.00000 1.95705 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 -0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 -0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 -0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 -0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 -0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 -0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 -0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 -0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08895 -0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 0.00000 0.00000 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0.00000 0.00000 -3.13896 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 0.00000 0.00000 -0.00000 -0.00000 0.08437 D66 -3.00578 -0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 -0.00000 0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 -0.00000 -0.00000 -0.04059 D71 0.08270 -0.00000 0.00000 -0.00000 -0.00000 0.08269 D72 -3.11815 -0.00000 0.00000 -0.00000 -0.00000 -3.11815 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D76 3.13500 0.00000 0.00000 0.00000 0.00000 3.13500 D77 -3.13212 -0.00000 0.00000 -0.00000 -0.00000 -3.13212 D78 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D79 -3.09282 0.00000 0.00000 -0.00000 -0.00000 -3.09282 D80 0.04959 -0.00000 0.00000 -0.00000 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D99 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.638644D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200604 5.357297 7.722657 2 9 0 -0.349910 7.417951 1.469601 3 9 0 2.952296 10.149496 4.814116 4 8 0 2.729737 5.925648 5.047759 5 1 0 1.785127 5.732436 4.980046 6 7 0 5.158141 6.088280 1.631985 7 7 0 4.906018 8.150114 2.525591 8 7 0 4.745842 7.199220 3.471114 9 7 0 1.882672 7.727844 8.746253 10 7 0 -0.105224 9.146647 15.942551 11 6 0 5.151702 7.433662 1.444595 12 6 0 4.894490 5.980069 2.920981 13 6 0 4.414070 7.549002 4.828428 14 6 0 2.914215 7.317103 5.135081 15 6 0 2.014234 8.094531 4.123087 16 6 0 1.193727 7.391112 3.236047 17 6 0 0.433836 8.105582 2.322578 18 6 0 0.417232 9.501104 2.306400 19 6 0 1.256598 10.199062 3.160031 20 6 0 2.045118 9.486323 4.023918 21 6 0 2.562527 7.842269 6.470885 22 6 0 2.206049 7.121808 7.593365 23 6 0 1.769413 5.504773 9.340495 24 6 0 1.643081 6.851460 9.725532 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070105 6.427765 12.128687 27 6 0 0.716153 6.893108 13.384921 28 6 0 0.558541 8.268832 13.596120 29 6 0 0.758856 9.171483 12.542728 30 6 0 1.112058 8.695794 11.291388 31 6 0 0.192535 8.752922 14.890563 32 1 0 5.339637 7.900381 0.486932 33 1 0 4.803691 5.067492 3.491980 34 1 0 1.168354 6.308365 3.198589 35 1 0 -0.298575 9.996205 1.649598 36 1 0 2.576511 8.920321 6.595971 37 1 0 1.619101 4.621715 9.947163 38 1 0 1.191614 5.359518 11.987063 39 1 0 0.562563 6.197425 14.202338 40 1 0 0.636449 10.235969 12.710065 41 1 0 1.268399 9.385568 10.469750 42 1 0 4.668000 8.597187 4.970538 43 1 0 4.998699 6.932086 5.515109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060605 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441010 4.571678 0.966543 0.000000 6 N 6.810114 5.668599 5.611166 4.194175 4.765854 7 N 6.490655 5.410727 3.612742 4.005718 4.648601 8 N 5.286449 5.479105 3.704671 2.858754 3.632378 9 N 2.601601 7.617751 4.740274 4.200511 4.263272 10 N 9.340379 14.577879 11.584308 11.709327 11.636442 11 C 7.241156 5.501692 4.854567 4.595956 5.169857 12 C 5.540844 5.628298 4.973952 3.035177 3.737541 13 C 4.252007 5.830472 2.983213 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525935 3.617725 2.362279 2.463943 2.523166 16 C 5.027911 2.346032 3.632018 2.790917 2.478406 17 C 6.311529 1.347095 4.089987 4.177306 3.810505 18 C 7.048929 2.372398 3.624307 5.064249 4.818961 19 C 6.719480 3.629463 2.369356 4.898543 4.852067 20 C 5.545603 4.066800 1.373748 3.767672 3.882454 21 C 2.805888 5.803032 2.867072 2.393048 2.697841 22 C 1.769251 6.642373 4.177081 2.860971 2.989476 23 C 1.680796 8.372739 6.592479 4.418930 4.366416 24 C 2.560246 8.511952 6.059133 4.890757 4.877707 25 C 3.989369 9.735130 7.067090 6.350120 6.313192 26 C 4.673011 10.798752 8.420028 7.290133 7.217881 27 C 6.051739 11.974423 9.437325 8.631267 8.551712 28 C 6.758031 12.190232 9.294652 9.125738 9.065018 29 C 6.313457 11.265806 8.093153 8.402046 8.371047 30 C 5.006630 10.011880 6.888743 7.019509 7.004824 31 C 8.181778 13.498097 10.540469 10.550434 10.482272 32 H 8.287130 5.793904 5.429773 5.613580 6.125570 33 H 4.975809 6.014506 5.567986 2.730964 3.430484 34 H 4.736799 2.554547 4.532843 2.450269 1.971216 35 H 8.040362 2.585040 4.539365 6.106358 5.797709 36 H 3.755778 6.091037 2.197064 3.374685 3.660616 37 H 2.414053 9.141390 7.660414 5.190175 5.092496 38 H 4.382148 10.827301 8.803127 7.130236 7.041989 39 H 6.736116 12.823607 10.462715 9.411526 9.314587 40 H 7.149983 11.630227 8.229011 9.037237 9.019671 41 H 4.964121 9.353776 5.950234 6.595797 6.614320 42 H 4.915190 6.231098 2.319002 3.301506 4.064215 43 H 3.896481 6.723825 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001855 6.929327 6.025303 0.000000 10 N 15.551493 14.356896 13.522650 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516453 12 C 1.320126 2.205802 1.345761 6.786719 14.303344 13 C 3.592297 2.430310 1.440389 4.667903 12.103728 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484951 3.304164 2.947598 4.639551 12.053994 16 C 4.470678 3.855119 3.565053 5.563310 12.892805 17 C 5.183192 4.477010 4.553463 6.595864 13.670336 18 C 5.880342 4.692805 5.039057 6.838397 13.650759 19 C 5.869880 4.233080 4.612011 6.140421 12.897867 20 C 5.192200 3.495023 3.581946 5.041735 12.115823 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732093 5.833488 4.842468 1.342015 8.896677 23 C 8.440681 7.954813 6.795581 2.303909 7.769469 24 C 8.856839 8.010769 6.990408 1.335829 6.853888 25 C 10.279966 9.321066 8.355241 2.435633 5.383617 26 C 11.269785 10.483328 9.437148 3.713668 4.829004 27 C 12.590096 11.707267 10.705871 4.855388 3.506361 28 C 13.001987 11.894170 11.008783 5.056402 2.591694 29 C 12.161585 10.889682 10.103467 4.214294 3.507998 30 C 10.792312 9.567189 8.752189 2.829927 4.828908 31 C 14.406507 13.246616 12.391546 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433984 33 H 2.151099 3.232173 2.132615 6.573980 13.991199 34 H 4.291979 4.220794 3.696798 5.770767 13.118171 35 H 6.711776 5.591351 6.048735 7.763106 14.319484 36 H 6.271078 4.752664 4.175274 2.554824 9.726330 37 H 9.155206 8.850602 7.639323 3.340612 7.706684 38 H 11.112699 10.540573 9.409486 4.073006 5.627612 39 H 13.384507 12.610512 11.561253 5.818396 3.488867 40 H 12.663841 11.238484 10.557801 4.853407 3.490797 41 H 10.203347 8.824301 8.115025 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771775 11.977923 43 H 3.976944 3.229458 2.076828 4.558854 11.818877 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769865 2.560140 1.561567 0.000000 16 C 4.344730 3.973155 3.596000 2.563569 1.398167 17 C 4.845677 4.977281 4.736172 3.831991 2.395750 18 C 5.237578 5.728982 5.113320 4.359612 2.798074 19 C 5.075627 5.575958 4.447021 3.867067 2.435270 20 C 4.529590 4.650721 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424132 22 C 6.825064 5.510213 3.564089 2.565697 3.609129 23 C 8.803734 7.155569 5.615321 4.720236 5.829934 24 C 9.012397 7.591633 5.669795 4.785900 5.750684 25 C 10.377490 9.017227 6.990696 6.156732 7.027689 26 C 11.481337 9.980391 8.107592 7.287125 8.231593 27 C 12.749027 11.304255 9.344430 8.548164 9.429210 28 C 13.017458 11.747233 9.604983 8.834262 9.585811 29 C 12.061744 10.948361 8.689272 7.934578 8.580568 30 C 10.717791 9.578396 7.347671 6.561149 7.249826 31 C 14.391937 13.155530 10.978039 10.229298 10.940320 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845310 3.366103 4.164413 34 H 4.495537 3.750857 3.837997 2.795636 2.181880 35 H 6.026124 6.686830 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627044 7.870230 6.525512 5.665560 6.792381 38 H 11.451114 9.812757 8.150099 7.331381 8.366547 39 H 13.614275 12.086432 10.224043 9.433933 10.358458 40 H 12.455972 11.492161 9.143873 8.431392 8.956575 41 H 10.017155 9.040457 6.715112 5.953650 6.519445 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541375 4.670023 4.969603 4.268686 2.993037 22 C 4.481467 5.647101 6.067365 5.479544 4.284598 23 C 6.415137 7.602575 8.202290 7.778012 6.647913 24 C 6.527370 7.605184 7.972881 7.379811 6.293849 25 C 7.833043 8.820727 9.069378 8.415779 7.410313 26 C 8.945523 9.968936 10.312564 9.731098 8.717380 27 C 10.172302 11.132171 11.385281 10.759638 9.804045 28 C 10.416572 11.275414 11.357652 10.636026 9.763158 29 C 9.485418 10.280722 10.247330 9.451914 8.621120 30 C 8.160723 9.013762 9.047725 8.270410 7.369645 31 C 11.776445 12.586959 12.608387 11.867137 11.047802 32 H 5.000556 5.242002 5.486606 5.394497 5.087173 33 H 4.300762 5.449140 6.348507 6.247005 5.236291 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942038 4.849407 4.837377 3.896542 2.686670 37 H 7.272523 8.466197 9.145173 8.792234 7.676636 38 H 8.983745 10.075583 10.557824 10.066872 9.009477 39 H 11.049109 12.032719 12.347014 11.765515 10.798845 40 H 9.907613 10.605635 10.431890 9.570220 8.831504 41 H 7.503991 8.289226 8.208417 7.354856 6.493242 42 H 4.066159 5.018119 5.097423 4.181101 2.926800 43 H 4.458996 5.692743 6.155120 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472041 5.549030 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794153 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805571 9.842308 10.005822 11.351613 33 H 4.647157 5.271557 6.603271 7.213124 8.658094 34 H 3.873564 4.588306 6.223347 6.566681 7.935361 35 H 6.005843 7.061421 9.143273 8.881450 9.916292 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202554 4.841418 2.712798 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477439 3.778543 4.072690 2.667574 2.149547 42 H 2.693317 3.888080 6.087804 5.899802 7.096048 43 H 2.770717 3.486264 5.205679 5.384639 6.699862 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487112 13.738607 13.958705 12.959223 11.629333 33 H 9.506982 10.858688 11.417685 10.729374 9.360742 34 H 8.931437 10.213118 10.598300 9.781517 8.437796 35 H 11.154298 12.180997 12.101151 10.975363 9.830823 36 H 6.252443 7.325324 7.314283 6.223413 4.923615 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300020 9.451075 9.560133 8.541035 7.253110 43 H 7.708930 8.959669 9.316901 8.507561 7.182064 31 32 33 34 35 31 C 0.000000 32 H 15.319402 0.000000 33 H 12.836387 4.164470 0.000000 34 H 11.984588 5.223715 3.852469 0.000000 35 H 13.308272 6.126476 7.329373 4.260449 0.000000 36 H 8.632012 6.781998 5.425806 4.510812 5.821534 37 H 6.598421 10.681199 7.211776 6.970740 10.070363 38 H 4.576424 12.486596 9.235735 8.839577 11.427279 39 H 2.672291 14.623025 11.574786 11.020970 13.143195 40 H 2.674147 13.303380 11.360112 10.304231 11.102508 41 H 4.593617 10.882895 8.934950 7.896136 8.979051 42 H 10.883976 4.586868 3.829267 4.541589 6.136185 43 H 10.691763 5.131900 2.758222 4.519606 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607657 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548047 6.333962 4.960918 4.306063 0.000000 41 H 4.115067 4.805245 4.303163 4.959302 2.478216 42 H 2.668478 7.061654 8.473451 10.384585 8.879149 43 H 3.314865 6.033457 7.671574 9.781972 9.039483 41 42 43 41 H 0.000000 42 H 6.513076 0.000000 43 H 6.669571 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167523 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473408282 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2516. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2359 1502. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2839 1371. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 2 cycles NFock= 2 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000162 0.000000096 0.000000209 2 9 -0.000001541 -0.000000414 0.000000715 3 9 -0.000000496 -0.000000177 -0.000000429 4 8 -0.000000612 -0.000000179 -0.000000016 5 1 -0.000000557 -0.000000156 0.000000257 6 7 -0.000001541 -0.000000523 -0.000000667 7 7 -0.000001186 -0.000000388 -0.000000884 8 7 -0.000000982 -0.000000389 -0.000000661 9 7 0.000000547 0.000000082 -0.000000025 10 7 0.000002564 0.000000840 0.000000521 11 6 -0.000001548 -0.000000551 -0.000000806 12 6 -0.000001133 -0.000000469 -0.000000698 13 6 -0.000000610 -0.000000203 -0.000000561 14 6 -0.000000539 -0.000000150 -0.000000066 15 6 -0.000000711 -0.000000325 0.000000022 16 6 -0.000001029 -0.000000262 0.000000291 17 6 -0.000001294 -0.000000384 0.000000444 18 6 -0.000001329 -0.000000541 0.000000243 19 6 -0.000000991 0.000000162 0.000000002 20 6 -0.000000700 -0.000000458 -0.000000055 21 6 -0.000000142 -0.000000089 -0.000000067 22 6 0.000000207 0.000000151 -0.000000019 23 6 0.000000639 0.000000200 0.000000231 24 6 0.000000775 0.000000332 0.000000196 25 6 0.000001162 0.000000372 0.000000284 26 6 0.000001435 0.000000471 0.000000415 27 6 0.000001793 0.000000641 0.000000477 28 6 0.000001877 0.000000635 0.000000429 29 6 0.000001609 0.000000487 0.000000299 30 6 0.000001256 0.000000418 0.000000210 31 6 0.000002301 0.000000692 0.000000348 32 1 -0.000001796 -0.000000630 -0.000000912 33 1 -0.000001026 -0.000000348 -0.000000523 34 1 -0.000001075 -0.000000294 0.000000394 35 1 -0.000001415 -0.000000369 0.000000487 36 1 -0.000000049 -0.000000098 -0.000000241 37 1 0.000000769 0.000000271 0.000000411 38 1 0.000001369 0.000000457 0.000000461 39 1 0.000002012 0.000000665 0.000000558 40 1 0.000001694 0.000000527 0.000000191 41 1 0.000001042 0.000000326 0.000000095 42 1 -0.000000509 -0.000000240 -0.000000800 43 1 -0.000000399 -0.000000188 -0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002564 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000038 Search for a local minimum. Step number 57 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 57 Trust test= 0.00D+00 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00062 0.00277 0.00413 0.00511 0.00665 Eigenvalues --- 0.01162 0.01504 0.01577 0.01709 0.01801 Eigenvalues --- 0.01833 0.01879 0.01937 0.02064 0.02077 Eigenvalues --- 0.02088 0.02129 0.02139 0.02144 0.02181 Eigenvalues --- 0.02189 0.02201 0.02210 0.02218 0.02300 Eigenvalues --- 0.02360 0.02409 0.02474 0.02509 0.02524 Eigenvalues --- 0.02607 0.03823 0.04676 0.04945 0.05496 Eigenvalues --- 0.05607 0.06214 0.06712 0.07104 0.07349 Eigenvalues --- 0.07636 0.08495 0.09354 0.11426 0.12727 Eigenvalues --- 0.14895 0.15452 0.15822 0.15882 0.15988 Eigenvalues --- 0.15999 0.16006 0.16034 0.16050 0.16109 Eigenvalues --- 0.16162 0.16282 0.18886 0.21221 0.22065 Eigenvalues --- 0.22686 0.23009 0.23307 0.23757 0.23820 Eigenvalues --- 0.23870 0.23970 0.24238 0.24862 0.25011 Eigenvalues --- 0.25143 0.25488 0.25859 0.25997 0.26621 Eigenvalues --- 0.27560 0.28681 0.32244 0.33699 0.34356 Eigenvalues --- 0.34516 0.34842 0.34981 0.35259 0.35338 Eigenvalues --- 0.35367 0.35392 0.35448 0.35537 0.35824 Eigenvalues --- 0.35871 0.35964 0.36289 0.36906 0.40365 Eigenvalues --- 0.40633 0.40837 0.41182 0.41963 0.42513 Eigenvalues --- 0.43228 0.44281 0.45016 0.45719 0.46008 Eigenvalues --- 0.46667 0.46728 0.46992 0.47587 0.48911 Eigenvalues --- 0.49815 0.51005 0.51695 0.52453 0.52670 Eigenvalues --- 0.54027 0.54420 0.54564 0.55977 0.57366 Eigenvalues --- 0.60019 0.66288 1.26876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.23695096D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.23249141D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 -0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 -0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 -0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 -0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 -0.00000 0.00000 -0.00000 -0.00000 3.13751 D5 -2.86446 0.00000 0.00000 0.00001 0.00001 -2.86446 D6 -0.76026 0.00000 0.00000 0.00001 0.00001 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 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0.00000 0.00001 0.00001 0.05906 D82 -3.08173 0.00000 0.00000 0.00001 0.00001 -3.08172 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.004338D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200609 5.357296 7.722657 2 9 0 -0.349930 7.417954 1.469630 3 9 0 2.952314 10.149493 4.814114 4 8 0 2.729748 5.925646 5.047761 5 1 0 1.785138 5.732434 4.980047 6 7 0 5.158133 6.088280 1.631973 7 7 0 4.906019 8.150114 2.525583 8 7 0 4.745845 7.199219 3.471106 9 7 0 1.882683 7.727845 8.746253 10 7 0 -0.105246 9.146649 15.942542 11 6 0 5.151696 7.433662 1.444585 12 6 0 4.894488 5.980067 2.920971 13 6 0 4.414080 7.548999 4.828422 14 6 0 2.914227 7.317101 5.135082 15 6 0 2.014240 8.094530 4.123094 16 6 0 1.193723 7.391113 3.236062 17 6 0 0.433826 8.105584 2.322599 18 6 0 0.417226 9.501106 2.306420 19 6 0 1.256602 10.199064 3.160043 20 6 0 2.045127 9.486321 4.023923 21 6 0 2.562544 7.842267 6.470886 22 6 0 2.206061 7.121808 7.593365 23 6 0 1.769413 5.504774 9.340494 24 6 0 1.643085 6.851461 9.725530 25 6 0 1.270720 7.321068 11.068396 26 6 0 1.070106 6.427767 12.128685 27 6 0 0.716148 6.893110 13.384917 28 6 0 0.558530 8.268834 13.596114 29 6 0 0.758845 9.171484 12.542721 30 6 0 1.112052 8.695796 11.291384 31 6 0 0.192518 8.752923 14.890555 32 1 0 5.339627 7.900382 0.486922 33 1 0 4.803691 5.067490 3.491969 34 1 0 1.168346 6.308365 3.198605 35 1 0 -0.298587 9.996208 1.649625 36 1 0 2.576533 8.920319 6.595973 37 1 0 1.619095 4.621716 9.947161 38 1 0 1.191620 5.359521 11.987062 39 1 0 0.562559 6.197427 14.202334 40 1 0 0.636433 10.235970 12.710057 41 1 0 1.268392 9.385569 10.469744 42 1 0 4.668012 8.597183 4.970531 43 1 0 4.998713 6.932082 5.515099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060588 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785333 4.951204 4.236155 0.000000 5 H 2.799153 4.441004 4.571678 0.966543 0.000000 6 N 6.810119 5.668611 5.611159 4.194175 4.765849 7 N 6.490659 5.410739 3.612735 4.005719 4.648598 8 N 5.286454 5.479113 3.704665 2.858754 3.632375 9 N 2.601601 7.617732 4.740275 4.200510 4.263272 10 N 9.340378 14.577841 11.584312 11.709326 11.636439 11 C 7.241160 5.501705 4.854559 4.595957 5.169853 12 C 5.540851 5.628306 4.973946 3.035176 3.737536 13 C 4.252013 5.830476 2.983209 2.349544 3.199100 14 C 3.323497 4.909219 2.850774 1.406344 1.951934 15 C 4.525929 3.617724 2.362279 2.463943 2.523163 16 C 5.027899 2.346032 3.632018 2.790917 2.478401 17 C 6.311516 1.347095 4.089987 4.177307 3.810500 18 C 7.048917 2.372398 3.624307 5.064249 4.818958 19 C 6.719473 3.629464 2.369356 4.898544 4.852066 20 C 5.545598 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803026 2.867073 2.393048 2.697843 22 C 1.769250 6.642359 4.177081 2.860971 2.989476 23 C 1.680796 8.372716 6.592479 4.418929 4.366414 24 C 2.560246 8.511928 6.059134 4.890756 4.877706 25 C 3.989368 9.735101 7.067091 6.350119 6.313191 26 C 4.673010 10.798723 8.420029 7.290132 7.217880 27 C 6.051738 11.974392 9.437327 8.631266 8.551711 28 C 6.758030 12.190198 9.294655 9.125737 9.065016 29 C 6.313457 11.265771 8.093156 8.402045 8.371045 30 C 5.006630 10.011849 6.888746 7.019508 7.004822 31 C 8.181777 13.498060 10.540472 10.550433 10.482269 32 H 8.287134 5.793920 5.429766 5.613581 6.125566 33 H 4.975816 6.014511 5.567981 2.730962 3.430479 34 H 4.736787 2.554546 4.532844 2.450271 1.971209 35 H 8.040348 2.585039 4.539365 6.106358 5.797705 36 H 3.755778 6.091032 2.197066 3.374685 3.660619 37 H 2.414053 9.141364 7.660415 5.190174 5.092493 38 H 4.382147 10.827276 8.803128 7.130235 7.041988 39 H 6.736115 12.823576 10.462716 9.411525 9.314586 40 H 7.149983 11.630190 8.229016 9.037237 9.019668 41 H 4.964121 9.353744 5.950238 6.595797 6.614318 42 H 4.915195 6.231102 2.318998 3.301506 4.064215 43 H 3.896492 6.723829 3.876965 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929330 6.025307 0.000000 10 N 15.551500 14.356902 13.522658 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005458 15.516460 12 C 1.320126 2.205803 1.345761 6.786723 14.303353 13 C 3.592297 2.430310 1.440389 4.667908 12.103738 14 C 4.337843 3.386832 2.477406 3.778009 11.369505 15 C 4.484951 3.304166 2.947599 4.639544 12.053984 16 C 4.470685 3.855127 3.565059 5.563296 12.892784 17 C 5.183199 4.477018 4.553469 6.595848 13.670306 18 C 5.880345 4.692811 5.039060 6.838382 13.650730 19 C 5.869880 4.233082 4.612012 6.140411 12.897848 20 C 5.192198 3.495021 3.581944 5.041729 12.115814 21 C 5.764428 4.599137 3.765501 2.377519 9.926267 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440687 7.954818 6.795587 2.303909 7.769468 24 C 8.856843 8.010773 6.990414 1.335829 6.853888 25 C 10.279972 9.321071 8.355247 2.435634 5.383616 26 C 11.269790 10.483333 9.437154 3.713668 4.829003 27 C 12.590102 11.707272 10.705878 4.855388 3.506361 28 C 13.001994 11.894176 11.008791 5.056402 2.591694 29 C 12.161592 10.889688 10.103476 4.214295 3.507998 30 C 10.792318 9.567195 8.752196 2.829928 4.828908 31 C 14.406514 13.246622 12.391554 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955266 16.433989 33 H 2.151099 3.232173 2.132615 6.573985 13.991210 34 H 4.291989 4.220805 3.696806 5.770754 13.118149 35 H 6.711781 5.591358 6.048739 7.763088 14.319448 36 H 6.271076 4.752662 4.175272 2.554825 9.726331 37 H 9.155214 8.850608 7.639331 3.340612 7.706683 38 H 11.112704 10.540577 9.409491 4.073005 5.627612 39 H 13.384513 12.610518 11.561260 5.818396 3.488867 40 H 12.663848 11.238491 10.557810 4.853408 3.490797 41 H 10.203352 8.824306 8.115032 2.468972 5.647608 42 H 4.204853 2.496856 2.051497 4.771780 11.977935 43 H 3.976944 3.229458 2.076828 4.558864 11.818894 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344738 3.973160 3.596004 2.563570 1.398167 17 C 4.845687 4.977286 4.736176 3.831991 2.395749 18 C 5.237584 5.728985 5.113322 4.359612 2.798073 19 C 5.075628 5.575958 4.447022 3.867068 2.435271 20 C 4.529587 4.650718 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492365 1.477787 2.424129 22 C 6.825066 5.510217 3.564093 2.565696 3.609123 23 C 8.803739 7.155577 5.615329 4.720235 5.829926 24 C 9.012401 7.591639 5.669801 4.785900 5.750675 25 C 10.377494 9.017234 6.990704 6.156732 7.027679 26 C 11.481341 9.980398 8.107599 7.287124 8.231584 27 C 12.749032 11.304263 9.344437 8.548164 9.429200 28 C 13.017464 11.747242 9.604992 8.834262 9.585801 29 C 12.061750 10.948369 8.689282 7.934579 8.580558 30 C 10.717796 9.578404 7.347681 6.561150 7.249816 31 C 14.391943 13.155539 10.978049 10.229298 10.940309 32 H 1.081787 3.132148 4.452946 5.275241 4.931292 33 H 3.148279 1.080315 2.845310 3.366102 4.164411 34 H 4.495548 3.750866 3.838003 2.795638 2.181880 35 H 6.026131 6.686833 6.188927 5.445016 3.883761 36 H 5.947975 5.246297 2.895054 2.195119 2.667063 37 H 9.627051 7.870239 6.525520 5.665560 6.792372 38 H 11.451118 9.812764 8.150104 7.331380 8.366539 39 H 13.614280 12.086440 10.224050 9.433933 10.358449 40 H 12.455978 11.492169 9.143884 8.431393 8.956564 41 H 10.017160 9.040465 6.715122 5.953651 6.519435 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104153 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809684 2.400194 1.385773 0.000000 20 C 2.394894 2.719786 2.366452 1.369695 0.000000 21 C 3.541370 4.670017 4.969598 4.268684 2.993036 22 C 4.481456 5.647089 6.067353 5.479537 4.284594 23 C 6.415122 7.602556 8.202272 7.778002 6.647907 24 C 6.527354 7.605164 7.972863 7.379799 6.293842 25 C 7.833026 8.820704 9.069356 8.415765 7.410305 26 C 8.945505 9.968914 10.312543 9.731084 8.717373 27 C 10.172284 11.132146 11.385258 10.759623 9.804037 28 C 10.416552 11.275387 11.357625 10.636009 9.763150 29 C 9.485397 10.280695 10.247303 9.451896 8.621112 30 C 8.160703 9.013736 9.047700 8.270394 7.369636 31 C 11.776424 12.586930 12.608359 11.867119 11.047793 32 H 5.000564 5.242013 5.486613 5.394498 5.087171 33 H 4.300765 5.449143 6.348508 6.247004 5.236288 34 H 1.083692 2.130000 3.399084 3.891891 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942035 4.849403 4.837373 3.896540 2.686669 37 H 7.272506 8.466176 9.145154 8.792222 7.676629 38 H 8.983729 10.075563 10.557805 10.066860 9.009470 39 H 11.049090 12.032695 12.346991 11.765500 10.798837 40 H 9.907592 10.605606 10.431861 9.570201 8.831495 41 H 7.503972 8.289200 8.208391 7.354839 6.493233 42 H 4.066162 5.018122 5.097425 4.181102 2.926800 43 H 4.458999 5.692746 6.155122 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380616 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470535 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403885 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971949 3.755124 2.420680 30 C 5.105843 4.165289 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621197 5.691853 4.221567 32 H 6.597226 7.805572 9.842312 10.005825 11.351616 33 H 4.647157 5.271561 6.603279 7.213131 8.658102 34 H 3.873560 4.588296 6.223330 6.566665 7.935342 35 H 6.005838 7.061408 9.143253 8.881428 9.916266 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831824 3.483581 1.081864 2.240861 2.943643 38 H 6.202553 4.841417 2.712797 2.746677 2.167458 39 H 8.153572 6.872703 5.057051 4.651567 3.403768 40 H 6.954637 6.192113 5.917923 4.623381 3.405000 41 H 4.477441 3.778544 4.072689 2.667574 2.149547 42 H 2.693318 3.888084 6.087811 5.899809 7.096056 43 H 2.770719 3.486272 5.205692 5.384651 6.699876 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715432 2.449498 1.429645 2.451172 3.715218 32 H 12.487115 13.738611 13.958710 12.959227 11.629336 33 H 9.506990 10.858698 11.417694 10.729383 9.360751 34 H 8.931419 10.213098 10.598279 9.781496 8.437776 35 H 11.154272 12.180968 12.101119 10.975330 9.830792 36 H 6.252443 7.325324 7.314284 6.223415 4.923616 37 H 2.884832 4.218141 5.266985 5.308235 4.319971 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300028 9.451084 9.560143 8.541046 7.253120 43 H 7.708943 8.959683 9.316917 8.507578 7.182080 31 32 33 34 35 31 C 0.000000 32 H 15.319406 0.000000 33 H 12.836397 4.164470 0.000000 34 H 11.984566 5.223727 3.852475 0.000000 35 H 13.308237 6.126485 7.329374 4.260448 0.000000 36 H 8.632013 6.781995 5.425805 4.510809 5.821529 37 H 6.598420 10.681204 7.211786 6.970722 10.070341 38 H 4.576424 12.486600 9.235743 8.839561 11.427257 39 H 2.672291 14.623029 11.574795 11.020951 13.143166 40 H 2.674147 13.303384 11.360122 10.304210 11.102472 41 H 4.593617 10.882898 8.934959 7.896117 8.979020 42 H 10.883987 4.586867 3.829267 4.541594 6.136187 43 H 10.691779 5.131900 2.758223 4.519610 7.238242 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607656 2.210948 0.000000 39 H 8.326282 4.658931 2.450558 0.000000 40 H 6.548050 6.333961 4.960918 4.306063 0.000000 41 H 4.115070 4.805245 4.303163 4.959302 2.478216 42 H 2.668476 7.061662 8.473457 10.384593 8.879162 43 H 3.314865 6.033471 7.671585 9.781985 9.039501 41 42 43 41 H 0.000000 42 H 6.513088 0.000000 43 H 6.669588 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167519 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6476432981 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000001 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1754. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3020 2923. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2586 1219. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000178 0.000000003 0.000000169 2 9 -0.000001503 -0.000000379 0.000000729 3 9 -0.000000585 -0.000000231 -0.000000480 4 8 -0.000000498 -0.000000204 -0.000000031 5 1 -0.000000623 -0.000000151 0.000000279 6 7 -0.000001491 -0.000000536 -0.000000736 7 7 -0.000001242 -0.000000516 -0.000000791 8 7 -0.000000961 -0.000000347 -0.000000663 9 7 0.000000501 0.000000198 0.000000167 10 7 0.000002592 0.000000821 0.000000475 11 6 -0.000001528 -0.000000518 -0.000000848 12 6 -0.000001191 -0.000000356 -0.000000599 13 6 -0.000000565 -0.000000272 -0.000000701 14 6 -0.000000492 -0.000000130 -0.000000263 15 6 -0.000000832 -0.000000200 -0.000000027 16 6 -0.000001041 -0.000000286 0.000000286 17 6 -0.000001269 -0.000000326 0.000000423 18 6 -0.000001202 -0.000000281 0.000000363 19 6 -0.000000990 -0.000000577 0.000000052 20 6 -0.000000733 -0.000000080 -0.000000118 21 6 -0.000000097 -0.000000027 -0.000000228 22 6 0.000000136 0.000000016 0.000000109 23 6 0.000000622 0.000000244 0.000000340 24 6 0.000000752 0.000000208 0.000000223 25 6 0.000001159 0.000000380 0.000000248 26 6 0.000001432 0.000000484 0.000000380 27 6 0.000001807 0.000000509 0.000000436 28 6 0.000001916 0.000000599 0.000000350 29 6 0.000001640 0.000000562 0.000000191 30 6 0.000001260 0.000000370 0.000000177 31 6 0.000002211 0.000000798 0.000000619 32 1 -0.000001785 -0.000000634 -0.000000928 33 1 -0.000001019 -0.000000371 -0.000000519 34 1 -0.000001072 -0.000000291 0.000000374 35 1 -0.000001405 -0.000000390 0.000000480 36 1 -0.000000058 0.000000020 -0.000000218 37 1 0.000000794 0.000000287 0.000000393 38 1 0.000001365 0.000000470 0.000000474 39 1 0.000002006 0.000000665 0.000000586 40 1 0.000001699 0.000000554 0.000000218 41 1 0.000001052 0.000000331 0.000000102 42 1 -0.000000521 -0.000000216 -0.000000776 43 1 -0.000000418 -0.000000200 -0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002592 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000038 Search for a local minimum. Step number 58 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 58 DE= -3.55D-11 DEPred=-2.00D-12 R= 1.77D+01 Trust test= 1.77D+01 RLast= 2.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00063 0.00265 0.00411 0.00507 0.00664 Eigenvalues --- 0.01169 0.01502 0.01569 0.01710 0.01801 Eigenvalues --- 0.01841 0.01857 0.01950 0.02064 0.02077 Eigenvalues --- 0.02088 0.02129 0.02139 0.02144 0.02181 Eigenvalues --- 0.02190 0.02199 0.02210 0.02218 0.02301 Eigenvalues --- 0.02361 0.02410 0.02474 0.02512 0.02524 Eigenvalues --- 0.02599 0.03808 0.04680 0.04954 0.05502 Eigenvalues --- 0.05609 0.06216 0.06715 0.07086 0.07356 Eigenvalues --- 0.07640 0.08495 0.09348 0.11366 0.12728 Eigenvalues --- 0.14894 0.15465 0.15835 0.15883 0.15990 Eigenvalues --- 0.15999 0.16006 0.16036 0.16051 0.16116 Eigenvalues --- 0.16164 0.16274 0.18928 0.21217 0.22065 Eigenvalues --- 0.22668 0.23009 0.23326 0.23766 0.23833 Eigenvalues --- 0.23866 0.23974 0.24244 0.24882 0.25012 Eigenvalues --- 0.25150 0.25499 0.25860 0.26030 0.26618 Eigenvalues --- 0.27553 0.28674 0.32235 0.33698 0.34359 Eigenvalues --- 0.34510 0.34840 0.34981 0.35258 0.35338 Eigenvalues --- 0.35367 0.35392 0.35448 0.35538 0.35824 Eigenvalues --- 0.35874 0.35964 0.36338 0.36956 0.40396 Eigenvalues --- 0.40631 0.40848 0.41228 0.41963 0.42513 Eigenvalues --- 0.43248 0.44346 0.45057 0.45725 0.45996 Eigenvalues --- 0.46670 0.46734 0.47002 0.47623 0.48917 Eigenvalues --- 0.49832 0.51094 0.51707 0.52505 0.52691 Eigenvalues --- 0.54040 0.54411 0.54474 0.55964 0.57371 Eigenvalues --- 0.60014 0.66311 1.26882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.81577763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.31245461D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 -0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 -0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 -0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 -0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 -0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 -0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 -0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 -0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 0.00000 0.00000 0.00001 0.00001 1.84598 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 -0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07060 -0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 -0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 -0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08895 -0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 -0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 0.00000 0.00000 0.00000 0.00000 3.13751 D5 -2.86446 -0.00000 0.00000 -0.00001 -0.00001 -2.86447 D6 -0.76025 -0.00000 0.00000 -0.00001 -0.00001 -0.76026 D7 1.31340 0.00000 0.00000 -0.00001 -0.00001 1.31340 D8 0.00213 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 0.00000 0.00000 -0.00000 -0.00000 0.08437 D66 -3.00578 -0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 -0.00000 0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 -0.00000 -0.00000 -0.04059 D71 0.08270 -0.00000 0.00000 -0.00001 -0.00001 0.08269 D72 -3.11815 -0.00000 0.00000 -0.00001 -0.00001 -3.11816 D73 -3.06582 -0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D76 3.13500 0.00000 0.00000 0.00000 0.00000 3.13500 D77 -3.13212 -0.00000 0.00000 -0.00000 -0.00000 -3.13213 D78 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D79 -3.09281 0.00000 0.00000 -0.00002 -0.00002 -3.09283 D80 0.04959 -0.00000 0.00000 -0.00002 -0.00002 0.04957 D81 0.05906 -0.00000 0.00000 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0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.310649D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200603 5.357297 7.722658 2 9 0 -0.349895 7.417942 1.469579 3 9 0 2.952279 10.149499 4.814118 4 8 0 2.729731 5.925650 5.047759 5 1 0 1.785121 5.732435 4.980046 6 7 0 5.158145 6.088285 1.631992 7 7 0 4.906019 8.150119 2.525597 8 7 0 4.745839 7.199225 3.471120 9 7 0 1.882664 7.727844 8.746254 10 7 0 -0.105208 9.146647 15.942558 11 6 0 5.151707 7.433667 1.444602 12 6 0 4.894490 5.980073 2.920988 13 6 0 4.414062 7.549006 4.828432 14 6 0 2.914206 7.317105 5.135081 15 6 0 2.014228 8.094530 4.123082 16 6 0 1.193730 7.391109 3.236036 17 6 0 0.433842 8.105576 2.322562 18 6 0 0.417235 9.501098 2.306384 19 6 0 1.256592 10.199059 3.160020 20 6 0 2.045109 9.486322 4.023913 21 6 0 2.562515 7.842270 6.470884 22 6 0 2.206041 7.121808 7.593365 23 6 0 1.769415 5.504772 9.340497 24 6 0 1.643078 6.851459 9.725533 25 6 0 1.270720 7.321066 11.068401 26 6 0 1.070094 6.427763 12.128686 27 6 0 0.716145 6.893106 13.384921 28 6 0 0.558549 8.268831 13.596125 29 6 0 0.758875 9.171483 12.542735 30 6 0 1.112073 8.695794 11.291395 31 6 0 0.192547 8.752921 14.890569 32 1 0 5.339646 7.900385 0.486940 33 1 0 4.803689 5.067497 3.491987 34 1 0 1.168362 6.308361 3.198578 35 1 0 -0.298569 9.996197 1.649576 36 1 0 2.576494 8.920322 6.595970 37 1 0 1.619110 4.621714 9.947166 38 1 0 1.191590 5.359515 11.987059 39 1 0 0.562546 6.197422 14.202336 40 1 0 0.636481 10.235970 12.710076 41 1 0 1.268423 9.385569 10.469758 42 1 0 4.667989 8.597192 4.970542 43 1 0 4.998690 6.932093 5.515116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060616 0.000000 3 F 5.655954 5.436147 0.000000 4 O 2.785334 4.951203 4.236156 0.000000 5 H 2.799156 4.441014 4.571678 0.966543 0.000000 6 N 6.810111 5.668587 5.611170 4.194175 4.765856 7 N 6.490653 5.410720 3.612748 4.005720 4.648604 8 N 5.286445 5.479098 3.704676 2.858754 3.632380 9 N 2.601601 7.617766 4.740272 4.200511 4.263272 10 N 9.340379 14.577908 11.584304 11.709327 11.636445 11 C 7.241154 5.501682 4.854572 4.595957 5.169860 12 C 5.540840 5.628288 4.973956 3.035176 3.737542 13 C 4.252003 5.830468 2.983216 2.349544 3.199101 14 C 3.323497 4.909218 2.850775 1.406344 1.951934 15 C 4.525940 3.617725 2.362279 2.463943 2.523167 16 C 5.027919 2.346032 3.632018 2.790916 2.478410 17 C 6.311539 1.347095 4.089987 4.177306 3.810508 18 C 7.048938 2.372397 3.624307 5.064248 4.818963 19 C 6.719485 3.629464 2.369356 4.898543 4.852068 20 C 5.545606 4.066800 1.373748 3.767672 3.882454 21 C 2.805889 5.803037 2.867070 2.393048 2.697840 22 C 1.769251 6.642383 4.177079 2.860971 2.989476 23 C 1.680796 8.372756 6.592477 4.418930 4.366418 24 C 2.560247 8.511969 6.059131 4.890757 4.877708 25 C 3.989369 9.735150 7.067087 6.350120 6.313194 26 C 4.673011 10.798768 8.420026 7.290133 7.217881 27 C 6.051739 11.974442 9.437322 8.631267 8.551713 28 C 6.758031 12.190258 9.294648 9.125738 9.065021 29 C 6.313457 11.265836 8.093148 8.402046 8.371051 30 C 5.006630 10.011909 6.888739 7.019509 7.004828 31 C 8.181778 13.498124 10.540465 10.550434 10.482275 32 H 8.287129 5.793895 5.429779 5.613582 6.125574 33 H 4.975803 6.014496 5.567989 2.730962 3.430483 34 H 4.736808 2.554547 4.532843 2.450268 1.971221 35 H 8.040372 2.585040 4.539366 6.106358 5.797712 36 H 3.755778 6.091041 2.197062 3.374685 3.660615 37 H 2.414053 9.141408 7.660412 5.190175 5.092498 38 H 4.382149 10.827312 8.803127 7.130237 7.041987 39 H 6.736116 12.823623 10.462713 9.411526 9.314587 40 H 7.149984 11.630261 8.229006 9.037237 9.019676 41 H 4.964121 9.353808 5.950229 6.595797 6.614325 42 H 4.915186 6.231094 2.319006 3.301506 4.064216 43 H 3.896474 6.723822 3.876970 2.525772 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001853 6.929326 6.025301 0.000000 10 N 15.551487 14.356890 13.522643 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005454 15.516448 12 C 1.320126 2.205802 1.345761 6.786716 14.303337 13 C 3.592297 2.430310 1.440389 4.667899 12.103720 14 C 4.337844 3.386833 2.477406 3.778009 11.369505 15 C 4.484949 3.304164 2.947597 4.639556 12.054002 16 C 4.470671 3.855115 3.565048 5.563320 12.892822 17 C 5.183183 4.477005 4.553458 6.595876 13.670358 18 C 5.880335 4.692802 5.039053 6.838409 13.650781 19 C 5.869877 4.233080 4.612010 6.140430 12.897881 20 C 5.192200 3.495025 3.581946 5.041739 12.115830 21 C 5.764428 4.599138 3.765501 2.377520 9.926266 22 C 6.732091 5.833487 4.842465 1.342015 8.896677 23 C 8.440677 7.954810 6.795576 2.303909 7.769470 24 C 8.856835 8.010766 6.990404 1.335829 6.853889 25 C 10.279962 9.321063 8.355236 2.435633 5.383617 26 C 11.269782 10.483327 9.437145 3.713668 4.829004 27 C 12.590093 11.707265 10.705867 4.855388 3.506362 28 C 13.001982 11.894165 11.008777 5.056402 2.591694 29 C 12.161579 10.889676 10.103459 4.214293 3.507998 30 C 10.792306 9.567183 8.752181 2.829926 4.828909 31 C 14.406502 13.246611 12.391539 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955264 16.433980 33 H 2.151099 3.232173 2.132615 6.573976 13.991192 34 H 4.291969 4.220789 3.696791 5.770777 13.118188 35 H 6.711767 5.591346 6.048730 7.763121 14.319513 36 H 6.271079 4.752665 4.175275 2.554824 9.726328 37 H 9.155201 8.850598 7.639317 3.340612 7.706686 38 H 11.112699 10.540575 9.409487 4.073007 5.627612 39 H 13.384505 12.610512 11.561252 5.818396 3.488867 40 H 12.663833 11.238475 10.557791 4.853406 3.490798 41 H 10.203339 8.824292 8.115015 2.468970 5.647608 42 H 4.204853 2.496856 2.051497 4.771771 11.977914 43 H 3.976945 3.229458 2.076828 4.558847 11.818865 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317364 3.257512 1.548347 0.000000 15 C 4.177891 3.769863 2.560140 1.561567 0.000000 16 C 4.344725 3.973148 3.595997 2.563569 1.398167 17 C 4.845670 4.977273 4.736170 3.831991 2.395750 18 C 5.237573 5.728976 5.113318 4.359612 2.798074 19 C 5.075626 5.575955 4.447020 3.867067 2.435270 20 C 4.529591 4.650720 3.164235 2.587571 1.395662 21 C 5.668720 4.637634 2.492364 1.477787 2.424134 22 C 6.825063 5.510211 3.564085 2.565696 3.609133 23 C 8.803732 7.155564 5.615316 4.720235 5.829940 24 C 9.012395 7.591629 5.669790 4.785900 5.750690 25 C 10.377487 9.017223 6.990691 6.156732 7.027695 26 C 11.481335 9.980388 8.107590 7.287125 8.231598 27 C 12.749025 11.304251 9.344426 8.548164 9.429215 28 C 13.017454 11.747227 9.604976 8.834261 9.585819 29 C 12.061738 10.948353 8.689263 7.934577 8.580576 30 C 10.717786 9.578389 7.347662 6.561148 7.249835 31 C 14.391932 13.155524 10.978032 10.229298 10.940327 32 H 1.081787 3.132148 4.452946 5.275243 4.931290 33 H 3.148279 1.080315 2.845310 3.366102 4.164410 34 H 4.495529 3.750848 3.837993 2.795636 2.181880 35 H 6.026117 6.686822 6.188922 5.445016 3.883761 36 H 5.947979 5.246299 2.895056 2.195119 2.667067 37 H 9.627040 7.870224 6.525506 5.665560 6.792387 38 H 11.451115 9.812757 8.150100 7.331383 8.366551 39 H 13.614274 12.086430 10.224041 9.433934 10.358463 40 H 12.455965 11.492151 9.143861 8.431391 8.956584 41 H 10.017148 9.040448 6.715099 5.953648 6.519456 42 H 3.744333 3.331859 1.087827 2.177487 2.830778 43 H 4.104153 2.765267 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541378 4.670027 4.969608 4.268689 2.993039 22 C 4.481474 5.647110 6.067373 5.479550 4.284601 23 C 6.415148 7.602588 8.202302 7.778021 6.647918 24 C 6.527381 7.605198 7.972895 7.379821 6.293854 25 C 7.833056 8.820744 9.069395 8.415790 7.410318 26 C 8.945533 9.968949 10.312577 9.731106 8.717384 27 C 10.172314 11.132186 11.385296 10.759647 9.804050 28 C 10.416587 11.275435 11.357672 10.636039 9.763164 29 C 9.485435 10.280747 10.247354 9.451929 8.621128 30 C 8.160740 9.013785 9.047748 8.270426 7.369652 31 C 11.776461 12.586980 12.608408 11.867151 11.047808 32 H 5.000551 5.241996 5.486601 5.394496 5.087175 33 H 4.300755 5.449132 6.348501 6.247002 5.236290 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395629 2.136302 1.090364 2.177412 3.374948 36 H 3.942041 4.849411 4.837381 3.896544 2.686671 37 H 7.272535 8.466211 9.145187 8.792243 7.676640 38 H 8.983751 10.075591 10.557832 10.066878 9.009480 39 H 11.049118 12.032732 12.347027 11.765523 10.798849 40 H 9.907633 10.605663 10.431918 9.570238 8.831513 41 H 7.504012 8.289253 8.208444 7.354874 6.493251 42 H 4.066156 5.018116 5.097421 4.181100 2.926800 43 H 4.458994 5.692741 6.155119 5.497530 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380616 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726650 3.019100 2.506587 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413966 6.329536 5.216952 4.262233 2.791924 29 C 6.472040 5.549029 4.971950 3.755124 2.420680 30 C 5.105841 4.165288 3.797463 2.476986 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597228 7.805570 9.842305 10.005821 11.351611 33 H 4.647156 5.271553 6.603264 7.213119 8.658088 34 H 3.873567 4.588314 6.223358 6.566693 7.935374 35 H 6.005848 7.061431 9.143288 8.881467 9.916313 36 H 1.085375 2.089661 4.455310 3.865957 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202556 4.841419 2.712798 2.746678 2.167458 39 H 8.153573 6.872704 5.057052 4.651567 3.403768 40 H 6.954633 6.192112 5.917925 4.623381 3.405000 41 H 4.477437 3.778542 4.072690 2.667574 2.149546 42 H 2.693316 3.888077 6.087799 5.899797 7.096042 43 H 2.770715 3.486258 5.205670 5.384630 6.699853 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487111 13.738606 13.958702 12.959218 11.629328 33 H 9.506978 10.858684 11.417678 10.729365 9.360734 34 H 8.931447 10.213130 10.598316 9.781535 8.437813 35 H 11.154314 12.181016 12.101177 10.975394 9.830851 36 H 6.252443 7.325324 7.314282 6.223411 4.923612 37 H 2.884833 4.218143 5.266987 5.308237 4.319973 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300018 9.451071 9.560125 8.541023 7.253098 43 H 7.708925 8.959662 9.316889 8.507545 7.182049 31 32 33 34 35 31 C 0.000000 32 H 15.319398 0.000000 33 H 12.836380 4.164470 0.000000 34 H 11.984604 5.223709 3.852459 0.000000 35 H 13.308299 6.126468 7.329366 4.260449 0.000000 36 H 8.632010 6.781999 5.425806 4.510814 5.821538 37 H 6.598423 10.681196 7.211768 6.970752 10.070380 38 H 4.576424 12.486598 9.235734 8.839584 11.427290 39 H 2.672291 14.623024 11.574783 11.020980 13.143211 40 H 2.674147 13.303374 11.360101 10.304251 11.102543 41 H 4.593617 10.882889 8.934940 7.896156 8.979084 42 H 10.883967 4.586867 3.829268 4.541585 6.136182 43 H 10.691751 5.131900 2.758224 4.519602 7.238238 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607658 2.210948 0.000000 39 H 8.326282 4.658933 2.450558 0.000000 40 H 6.548044 6.333964 4.960918 4.306063 0.000000 41 H 4.115063 4.805246 4.303163 4.959302 2.478216 42 H 2.668478 7.061648 8.473453 10.384583 8.879134 43 H 3.314865 6.033446 7.671575 9.781968 9.039464 41 42 43 41 H 0.000000 42 H 6.513061 0.000000 43 H 6.669551 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585081 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6471612319 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000010 -0.000006 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2615 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3195 994. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000171 0.000000094 0.000000179 2 9 -0.000001541 -0.000000397 0.000000717 3 9 -0.000000528 -0.000000248 -0.000000489 4 8 -0.000000570 -0.000000145 -0.000000006 5 1 -0.000000632 -0.000000171 0.000000251 6 7 -0.000001511 -0.000000547 -0.000000747 7 7 -0.000001222 -0.000000478 -0.000000741 8 7 -0.000000979 -0.000000375 -0.000000774 9 7 0.000000509 0.000000223 -0.000000009 10 7 0.000002556 0.000000838 0.000000516 11 6 -0.000001553 -0.000000525 -0.000000827 12 6 -0.000001168 -0.000000342 -0.000000528 13 6 -0.000000589 -0.000000232 -0.000000639 14 6 -0.000000423 -0.000000178 -0.000000249 15 6 -0.000000752 -0.000000187 0.000000008 16 6 -0.000001032 -0.000000297 0.000000300 17 6 -0.000001286 -0.000000442 0.000000462 18 6 -0.000001179 -0.000000253 0.000000341 19 6 -0.000000950 -0.000000364 0.000000061 20 6 -0.000000792 -0.000000206 -0.000000118 21 6 -0.000000102 -0.000000041 -0.000000191 22 6 0.000000190 0.000000025 0.000000104 23 6 0.000000616 0.000000227 0.000000271 24 6 0.000000798 0.000000166 0.000000233 25 6 0.000001177 0.000000409 0.000000262 26 6 0.000001435 0.000000461 0.000000459 27 6 0.000001792 0.000000735 0.000000506 28 6 0.000001873 0.000000615 0.000000418 29 6 0.000001590 0.000000443 0.000000362 30 6 0.000001253 0.000000445 0.000000232 31 6 0.000002326 0.000000670 0.000000278 32 1 -0.000001798 -0.000000634 -0.000000924 33 1 -0.000001029 -0.000000375 -0.000000531 34 1 -0.000001083 -0.000000294 0.000000406 35 1 -0.000001454 -0.000000388 0.000000490 36 1 -0.000000058 -0.000000019 -0.000000226 37 1 0.000000751 0.000000273 0.000000415 38 1 0.000001375 0.000000431 0.000000439 39 1 0.000002017 0.000000666 0.000000545 40 1 0.000001683 0.000000519 0.000000181 41 1 0.000001029 0.000000329 0.000000083 42 1 -0.000000513 -0.000000239 -0.000000783 43 1 -0.000000399 -0.000000193 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002556 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000037 Search for a local minimum. Step number 59 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 59 DE= 1.36D-11 DEPred=-5.31D-12 R=-2.57D+00 Trust test=-2.57D+00 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00063 0.00278 0.00413 0.00513 0.00664 Eigenvalues --- 0.01165 0.01501 0.01581 0.01709 0.01801 Eigenvalues --- 0.01832 0.01886 0.01937 0.02063 0.02077 Eigenvalues --- 0.02088 0.02131 0.02139 0.02144 0.02181 Eigenvalues --- 0.02190 0.02202 0.02210 0.02218 0.02298 Eigenvalues --- 0.02360 0.02410 0.02475 0.02509 0.02524 Eigenvalues --- 0.02630 0.03834 0.04681 0.04942 0.05500 Eigenvalues --- 0.05602 0.06211 0.06714 0.07105 0.07349 Eigenvalues --- 0.07633 0.08495 0.09343 0.11334 0.12727 Eigenvalues --- 0.14917 0.15451 0.15816 0.15886 0.15991 Eigenvalues --- 0.15999 0.16005 0.16033 0.16051 0.16118 Eigenvalues --- 0.16163 0.16267 0.18889 0.21227 0.22065 Eigenvalues --- 0.22693 0.23010 0.23312 0.23744 0.23821 Eigenvalues --- 0.23871 0.23979 0.24225 0.24868 0.25014 Eigenvalues --- 0.25145 0.25501 0.25861 0.26039 0.26615 Eigenvalues --- 0.27547 0.28674 0.32221 0.33695 0.34353 Eigenvalues --- 0.34535 0.34823 0.34983 0.35253 0.35338 Eigenvalues --- 0.35368 0.35395 0.35448 0.35538 0.35824 Eigenvalues --- 0.35871 0.35965 0.36307 0.36845 0.40363 Eigenvalues --- 0.40695 0.40845 0.41185 0.41982 0.42514 Eigenvalues --- 0.43255 0.44304 0.45030 0.45721 0.46009 Eigenvalues --- 0.46668 0.46733 0.47013 0.47614 0.48915 Eigenvalues --- 0.49832 0.51046 0.51717 0.52479 0.52697 Eigenvalues --- 0.54013 0.54414 0.54505 0.55943 0.57385 Eigenvalues --- 0.60019 0.66332 1.26873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.59683040D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.27251414D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 -0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 -0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 -0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 -0.00000 0.00000 -0.00000 -0.00000 2.25318 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84598 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2.04214 A45 2.01302 0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 -0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 -0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 -0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 -0.00000 0.00000 -0.00001 -0.00001 3.13751 D5 -2.86447 0.00000 0.00000 0.00001 0.00001 -2.86446 D6 -0.76026 0.00000 0.00000 0.00001 0.00001 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 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0.00006 0.00006 0.05909 D82 -3.08175 0.00000 0.00000 0.00006 0.00006 -3.08169 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 -0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.076190D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200596 5.357297 7.722655 2 9 0 -0.349924 7.417971 1.469619 3 9 0 2.952322 10.149493 4.814115 4 8 0 2.729736 5.925647 5.047759 5 1 0 1.785124 5.732439 4.980045 6 7 0 5.158131 6.088270 1.631978 7 7 0 4.906023 8.150104 2.525587 8 7 0 4.745844 7.199210 3.471110 9 7 0 1.882679 7.727846 8.746253 10 7 0 -0.105239 9.146644 15.942546 11 6 0 5.151700 7.433652 1.444590 12 6 0 4.894483 5.980058 2.920975 13 6 0 4.414077 7.548992 4.828425 14 6 0 2.914221 7.317101 5.135081 15 6 0 2.014241 8.094535 4.123091 16 6 0 1.193723 7.391122 3.236056 17 6 0 0.433833 8.105597 2.322591 18 6 0 0.417240 9.501119 2.306413 19 6 0 1.256616 10.199072 3.160038 20 6 0 2.045135 9.486326 4.023921 21 6 0 2.562538 7.842268 6.470885 22 6 0 2.206053 7.121809 7.593364 23 6 0 1.769404 5.504774 9.340492 24 6 0 1.643081 6.851462 9.725530 25 6 0 1.270719 7.321068 11.068397 26 6 0 1.070146 6.427769 12.128695 27 6 0 0.716190 6.893111 13.384928 28 6 0 0.558534 8.268831 13.596117 29 6 0 0.758808 9.171480 12.542715 30 6 0 1.112014 8.695793 11.291376 31 6 0 0.192524 8.752920 14.890559 32 1 0 5.339635 7.900371 0.486927 33 1 0 4.803680 5.067481 3.491973 34 1 0 1.168342 6.308374 3.198599 35 1 0 -0.298569 9.996225 1.649615 36 1 0 2.576530 8.920319 6.595972 37 1 0 1.619082 4.621718 9.947159 38 1 0 1.191692 5.359525 11.987079 39 1 0 0.562633 6.197429 14.202353 40 1 0 0.636367 10.235963 12.710044 41 1 0 1.268323 9.385564 10.469730 42 1 0 4.668013 8.597175 4.970535 43 1 0 4.998704 6.932072 5.515104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060594 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785333 4.951204 4.236155 0.000000 5 H 2.799153 4.441006 4.571679 0.966543 0.000000 6 N 6.810116 5.668609 5.611161 4.194175 4.765852 7 N 6.490656 5.410737 3.612736 4.005719 4.648599 8 N 5.286451 5.479112 3.704667 2.858754 3.632376 9 N 2.601601 7.617739 4.740276 4.200510 4.263272 10 N 9.340377 14.577853 11.584315 11.709326 11.636439 11 C 7.241158 5.501703 4.854560 4.595956 5.169855 12 C 5.540847 5.628306 4.973948 3.035177 3.737538 13 C 4.252010 5.830475 2.983210 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525932 3.617724 2.362279 2.463943 2.523165 16 C 5.027903 2.346032 3.632018 2.790917 2.478403 17 C 6.311521 1.347095 4.089987 4.177307 3.810502 18 C 7.048922 2.372398 3.624307 5.064249 4.818959 19 C 6.719476 3.629464 2.369356 4.898543 4.852066 20 C 5.545600 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803027 2.867073 2.393048 2.697842 22 C 1.769251 6.642363 4.177082 2.860971 2.989476 23 C 1.680796 8.372725 6.592480 4.418929 4.366415 24 C 2.560246 8.511937 6.059135 4.890756 4.877706 25 C 3.989368 9.735112 7.067093 6.350119 6.313191 26 C 4.673010 10.798750 8.420029 7.290132 7.217886 27 C 6.051738 11.974417 9.437328 8.631266 8.551716 28 C 6.758030 12.190210 9.294658 9.125737 9.065016 29 C 6.313456 11.265768 8.093162 8.402045 8.371040 30 C 5.006629 10.011843 6.888751 7.019508 7.004816 31 C 8.181776 13.498073 10.540475 10.550433 10.482269 32 H 8.287132 5.793918 5.429767 5.613581 6.125568 33 H 4.975812 6.014511 5.567982 2.730963 3.430482 34 H 4.736790 2.554546 4.532843 2.450270 1.971211 35 H 8.040354 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091033 2.197067 3.374685 3.660618 37 H 2.414054 9.141373 7.660416 5.190174 5.092494 38 H 4.382146 10.827315 8.803125 7.130234 7.041999 39 H 6.736114 12.823611 10.462716 9.411525 9.314594 40 H 7.149983 11.630176 8.229023 9.037236 9.019660 41 H 4.964121 9.353723 5.950245 6.595796 6.614306 42 H 4.915192 6.231101 2.318999 3.301506 4.064215 43 H 3.896487 6.723829 3.876966 2.525771 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929329 6.025305 0.000000 10 N 15.551498 14.356902 13.522656 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516459 12 C 1.320126 2.205802 1.345761 6.786722 14.303350 13 C 3.592297 2.430310 1.440389 4.667906 12.103735 14 C 4.337844 3.386831 2.477406 3.778009 11.369506 15 C 4.484951 3.304166 2.947599 4.639547 12.053989 16 C 4.470684 3.855125 3.565058 5.563301 12.892791 17 C 5.183198 4.477017 4.553468 6.595854 13.670317 18 C 5.880345 4.692809 5.039059 6.838388 13.650743 19 C 5.869879 4.233081 4.612011 6.140416 12.897859 20 C 5.192198 3.495021 3.581945 5.041732 12.115821 21 C 5.764428 4.599137 3.765501 2.377520 9.926268 22 C 6.732094 5.833489 4.842469 1.342015 8.896677 23 C 8.440683 7.954815 6.795584 2.303909 7.769467 24 C 8.856841 8.010770 6.990410 1.335829 6.853888 25 C 10.279969 9.321069 8.355244 2.435634 5.383616 26 C 11.269781 10.483323 9.437142 3.713667 4.829003 27 C 12.590094 11.707264 10.705868 4.855387 3.506361 28 C 13.001991 11.894175 11.008789 5.056403 2.591694 29 C 12.161596 10.889695 10.103481 4.214296 3.507998 30 C 10.792322 9.567201 8.752202 2.829929 4.828908 31 C 14.406512 13.246622 12.391552 6.454448 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433990 33 H 2.151099 3.232173 2.132615 6.573983 13.991206 34 H 4.291988 4.220802 3.696805 5.770758 13.118155 35 H 6.711780 5.591357 6.048738 7.763096 14.319464 36 H 6.271077 4.752663 4.175273 2.554825 9.726333 37 H 9.155211 8.850606 7.639327 3.340612 7.706680 38 H 11.112688 10.540560 9.409472 4.073003 5.627613 39 H 13.384500 12.610505 11.561246 5.818395 3.488867 40 H 12.663857 11.238502 10.557821 4.853410 3.490797 41 H 10.203363 8.824320 8.115046 2.468975 5.647608 42 H 4.204853 2.496856 2.051497 4.771778 11.977933 43 H 3.976944 3.229458 2.076828 4.558859 11.818889 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769866 2.560141 1.561567 0.000000 16 C 4.344737 3.973160 3.596003 2.563570 1.398167 17 C 4.845685 4.977286 4.736175 3.831991 2.395749 18 C 5.237583 5.728984 5.113321 4.359612 2.798073 19 C 5.075627 5.575958 4.447021 3.867067 2.435270 20 C 4.529588 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492365 1.477787 2.424130 22 C 6.825065 5.510215 3.564091 2.565697 3.609125 23 C 8.803737 7.155573 5.615325 4.720235 5.829930 24 C 9.012398 7.591636 5.669798 4.785900 5.750679 25 C 10.377492 9.017231 6.990701 6.156732 7.027684 26 C 11.481332 9.980386 8.107587 7.287123 8.231593 27 C 12.749024 11.304252 9.344426 8.548163 9.429209 28 C 13.017462 11.747238 9.604989 8.834262 9.585807 29 C 12.061755 10.948373 8.689288 7.934581 8.580559 30 C 10.717802 9.578408 7.347688 6.561152 7.249816 31 C 14.391942 13.155536 10.978046 10.229299 10.940315 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366102 4.164412 34 H 4.495546 3.750865 3.838002 2.795637 2.181880 35 H 6.026130 6.686833 6.188926 5.445016 3.883761 36 H 5.947976 5.246298 2.895055 2.195119 2.667064 37 H 9.627048 7.870236 6.525517 5.665560 6.792376 38 H 11.451102 9.812745 8.150083 7.331377 8.366551 39 H 13.614269 12.086425 10.224034 9.433931 10.358460 40 H 12.455988 11.492178 9.143896 8.431396 8.956563 41 H 10.017172 9.040476 6.715139 5.953654 6.519430 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541371 4.670019 4.969600 4.268684 2.993036 22 C 4.481460 5.647093 6.067358 5.479540 4.284596 23 C 6.415128 7.602563 8.202280 7.778007 6.647910 24 C 6.527360 7.605172 7.972871 7.379805 6.293846 25 C 7.833033 8.820713 9.069367 8.415773 7.410310 26 C 8.945521 9.968936 10.312565 9.731100 8.717381 27 C 10.172299 11.132168 11.385280 10.759638 9.804046 28 C 10.416560 11.275398 11.357637 10.636019 9.763156 29 C 9.485396 10.280693 10.247303 9.451898 8.621114 30 C 8.160701 9.013733 9.047698 8.270394 7.369638 31 C 11.776432 12.586941 12.608372 11.867130 11.047799 32 H 5.000563 5.242011 5.486611 5.394497 5.087171 33 H 4.300766 5.449143 6.348508 6.247004 5.236289 34 H 1.083692 2.130000 3.399084 3.891890 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942035 4.849403 4.837374 3.896540 2.686669 37 H 7.272512 8.466184 9.145162 8.792228 7.676632 38 H 8.983752 10.075594 10.557835 10.066880 9.009480 39 H 11.049111 12.032724 12.347020 11.765520 10.798848 40 H 9.907584 10.605596 10.431853 9.570198 8.831496 41 H 7.503959 8.289184 8.208376 7.354830 6.493230 42 H 4.066162 5.018121 5.097425 4.181101 2.926799 43 H 4.458999 5.692746 6.155122 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019871 4.726648 3.019098 2.506586 1.400873 27 C 7.218995 5.984497 4.403884 3.775190 2.420118 28 C 7.413968 6.329536 5.216949 4.262232 2.791923 29 C 6.472045 5.549031 4.971948 3.755124 2.420680 30 C 5.105846 4.165290 3.797461 2.476987 1.401704 31 C 8.794155 7.743634 6.621196 5.691852 4.221567 32 H 6.597227 7.805571 9.842309 10.005824 11.351615 33 H 4.647158 5.271559 6.603275 7.213127 8.658098 34 H 3.873560 4.588299 6.223336 6.566670 7.935348 35 H 6.005840 7.061413 9.143262 8.881438 9.916278 36 H 1.085375 2.089661 4.455310 3.865958 4.925985 37 H 4.831825 3.483581 1.081864 2.240860 2.943641 38 H 6.202550 4.841415 2.712797 2.746676 2.167458 39 H 8.153570 6.872702 5.057050 4.651566 3.403768 40 H 6.954640 6.192115 5.917922 4.623381 3.404999 41 H 4.477445 3.778545 4.072688 2.667574 2.149547 42 H 2.693317 3.888082 6.087807 5.899805 7.096053 43 H 2.770718 3.486268 5.205685 5.384644 6.699870 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715432 2.449498 1.429645 2.451172 3.715218 32 H 12.487108 13.738604 13.958709 12.959233 11.629342 33 H 9.506978 10.858686 11.417690 10.729386 9.360755 34 H 8.931434 10.213113 10.598285 9.781493 8.437772 35 H 11.154298 12.180995 12.101133 10.975330 9.830790 36 H 6.252441 7.325324 7.314286 6.223419 4.923621 37 H 2.884831 4.218139 5.266982 5.308231 4.319968 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145392 1.084122 42 H 8.300013 9.451071 9.560141 8.541055 7.253129 43 H 7.708922 8.959664 9.316910 8.507584 7.182089 31 32 33 34 35 31 C 0.000000 32 H 15.319406 0.000000 33 H 12.836393 4.164470 0.000000 34 H 11.984572 5.223725 3.852475 0.000000 35 H 13.308252 6.126483 7.329375 4.260448 0.000000 36 H 8.632015 6.781996 5.425806 4.510809 5.821530 37 H 6.598416 10.681202 7.211782 6.970728 10.070350 38 H 4.576424 12.486586 9.235723 8.839584 11.427293 39 H 2.672291 14.623018 11.574779 11.020971 13.143201 40 H 2.674147 13.303395 11.360129 10.304201 11.102462 41 H 4.593617 10.882910 8.934969 7.896103 8.979002 42 H 10.883985 4.586867 3.829267 4.541592 6.136186 43 H 10.691773 5.131900 2.758223 4.519609 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607652 2.210949 0.000000 39 H 8.326280 4.658930 2.450559 0.000000 40 H 6.548055 6.333957 4.960918 4.306063 0.000000 41 H 4.115077 4.805241 4.303163 4.959302 2.478216 42 H 2.668477 7.061659 8.473433 10.384574 8.879178 43 H 3.314865 6.033465 7.671552 9.781959 9.039516 41 42 43 41 H 0.000000 42 H 6.513109 0.000000 43 H 6.669609 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167521 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475022649 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000042 0.000024 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2932 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 77. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2734 1664. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 6 cycles NFock= 6 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 0.000000175 0.000000085 0.000000188 2 9 -0.000001531 -0.000000403 0.000000709 3 9 -0.000000552 -0.000000220 -0.000000444 4 8 -0.000000491 -0.000000180 -0.000000054 5 1 -0.000000600 -0.000000141 0.000000284 6 7 -0.000001460 -0.000000523 -0.000000746 7 7 -0.000001254 -0.000000432 -0.000000832 8 7 -0.000000891 -0.000000348 -0.000000705 9 7 0.000000571 0.000000146 0.000000120 10 7 0.000002600 0.000000818 0.000000470 11 6 -0.000001556 -0.000000568 -0.000000813 12 6 -0.000001237 -0.000000412 -0.000000617 13 6 -0.000000609 -0.000000257 -0.000000605 14 6 -0.000000547 -0.000000170 -0.000000214 15 6 -0.000000768 -0.000000288 0.000000089 16 6 -0.000001027 -0.000000292 0.000000279 17 6 -0.000001248 -0.000000238 0.000000426 18 6 -0.000001257 -0.000000405 0.000000357 19 6 -0.000001029 -0.000000343 -0.000000006 20 6 -0.000000703 -0.000000174 -0.000000133 21 6 -0.000000144 -0.000000006 -0.000000149 22 6 0.000000132 0.000000037 0.000000003 23 6 0.000000665 0.000000195 0.000000261 24 6 0.000000718 0.000000307 0.000000256 25 6 0.000001144 0.000000387 0.000000243 26 6 0.000001432 0.000000488 0.000000368 27 6 0.000001790 0.000000519 0.000000436 28 6 0.000001923 0.000000586 0.000000340 29 6 0.000001642 0.000000562 0.000000207 30 6 0.000001261 0.000000347 0.000000156 31 6 0.000002195 0.000000808 0.000000647 32 1 -0.000001785 -0.000000636 -0.000000920 33 1 -0.000001021 -0.000000363 -0.000000525 34 1 -0.000001087 -0.000000305 0.000000362 35 1 -0.000001405 -0.000000391 0.000000481 36 1 -0.000000045 -0.000000041 -0.000000208 37 1 0.000000788 0.000000260 0.000000403 38 1 0.000001358 0.000000478 0.000000490 39 1 0.000002007 0.000000660 0.000000592 40 1 0.000001704 0.000000552 0.000000218 41 1 0.000001062 0.000000332 0.000000107 42 1 -0.000000511 -0.000000220 -0.000000787 43 1 -0.000000410 -0.000000207 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002600 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000028 Search for a local minimum. Step number 60 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 60 DE= -3.59D-11 DEPred=-1.08D-11 R= 3.34D+00 Trust test= 3.34D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00063 0.00272 0.00409 0.00510 0.00661 Eigenvalues --- 0.01169 0.01503 0.01574 0.01710 0.01802 Eigenvalues --- 0.01837 0.01862 0.01944 0.02064 0.02077 Eigenvalues --- 0.02089 0.02128 0.02139 0.02144 0.02181 Eigenvalues --- 0.02190 0.02201 0.02210 0.02218 0.02303 Eigenvalues --- 0.02362 0.02411 0.02475 0.02511 0.02525 Eigenvalues --- 0.02625 0.03813 0.04674 0.04948 0.05502 Eigenvalues --- 0.05622 0.06213 0.06713 0.07092 0.07353 Eigenvalues --- 0.07631 0.08495 0.09339 0.11338 0.12730 Eigenvalues --- 0.14909 0.15464 0.15826 0.15880 0.15992 Eigenvalues --- 0.16000 0.16006 0.16033 0.16053 0.16117 Eigenvalues --- 0.16166 0.16266 0.18913 0.21177 0.22066 Eigenvalues --- 0.22678 0.23006 0.23318 0.23758 0.23819 Eigenvalues --- 0.23865 0.23983 0.24235 0.24877 0.25008 Eigenvalues --- 0.25148 0.25509 0.25862 0.26076 0.26643 Eigenvalues --- 0.27561 0.28660 0.32221 0.33711 0.34354 Eigenvalues --- 0.34492 0.34819 0.34982 0.35257 0.35339 Eigenvalues --- 0.35366 0.35389 0.35448 0.35538 0.35825 Eigenvalues --- 0.35871 0.35957 0.36288 0.36887 0.40407 Eigenvalues --- 0.40630 0.40836 0.41219 0.41974 0.42514 Eigenvalues --- 0.43256 0.44326 0.45045 0.45716 0.45989 Eigenvalues --- 0.46666 0.46736 0.47006 0.47626 0.48914 Eigenvalues --- 0.49839 0.51075 0.51701 0.52497 0.52716 Eigenvalues --- 0.53988 0.54439 0.54501 0.55928 0.57355 Eigenvalues --- 0.60009 0.66301 1.26857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.01751862D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.34228735D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 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1.95705 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 -0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 -0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 -0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 -0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 0.00000 0.00000 0.00001 0.00001 3.13751 D5 -2.86446 -0.00000 0.00000 -0.00000 -0.00000 -2.86446 D6 -0.76025 -0.00000 0.00000 -0.00000 -0.00000 -0.76025 D7 1.31340 0.00000 0.00000 -0.00000 -0.00000 1.31340 D8 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D9 3.13612 0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D11 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10797 -0.00000 0.00000 0.00000 0.00000 -3.10797 D14 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13258 0.00000 0.00000 0.00000 0.00000 -3.13258 D16 0.00642 0.00000 0.00000 0.00000 0.00000 0.00642 D17 -3.13658 0.00000 0.00000 -0.00000 -0.00000 -3.13658 D18 3.10576 0.00000 0.00000 -0.00000 -0.00000 3.10576 D19 -0.03724 -0.00000 0.00000 -0.00000 -0.00000 -0.03724 D20 1.78166 -0.00000 0.00000 0.00000 0.00000 1.78166 D21 -0.33354 -0.00000 0.00000 0.00000 0.00000 -0.33354 D22 -2.41290 -0.00000 0.00000 0.00000 0.00000 -2.41290 D23 -1.31351 0.00000 0.00000 0.00000 0.00000 -1.31351 D24 2.85448 -0.00000 0.00000 0.00000 0.00000 2.85448 D25 0.77512 0.00000 0.00000 0.00000 0.00000 0.77512 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 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0.00000 0.00000 0.00000 -3.10807 D64 0.08496 -0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 -0.00000 0.00000 -0.00000 -0.00000 -0.03646 D68 3.05114 0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 -0.00000 -0.00000 -0.04059 D71 0.08270 -0.00000 0.00000 0.00000 0.00000 0.08270 D72 -3.11815 -0.00000 0.00000 0.00000 0.00000 -3.11815 D73 -3.06582 -0.00000 0.00000 0.00000 0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D76 3.13500 0.00000 0.00000 0.00000 0.00000 3.13500 D77 -3.13212 -0.00000 0.00000 -0.00001 -0.00001 -3.13213 D78 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D79 -3.09278 -0.00000 0.00000 -0.00007 -0.00007 -3.09284 D80 0.04963 -0.00000 0.00000 -0.00007 -0.00007 0.04956 D81 0.05909 -0.00000 0.00000 -0.00007 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-3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-7.460271D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200618 5.357294 7.722660 2 9 0 -0.349925 7.417938 1.469623 3 9 0 2.952298 10.149494 4.814114 4 8 0 2.729753 5.925646 5.047761 5 1 0 1.785143 5.732429 4.980050 6 7 0 5.158137 6.088291 1.631973 7 7 0 4.906015 8.150123 2.525584 8 7 0 4.745845 7.199227 3.471106 9 7 0 1.882681 7.727842 8.746254 10 7 0 -0.105242 9.146654 15.942542 11 6 0 5.151695 7.433673 1.444585 12 6 0 4.894492 5.980077 2.920971 13 6 0 4.414078 7.549006 4.828422 14 6 0 2.914225 7.317101 5.135082 15 6 0 2.014236 8.094526 4.123093 16 6 0 1.193724 7.391105 3.236059 17 6 0 0.433826 8.105572 2.322594 18 6 0 0.417219 9.501094 2.306415 19 6 0 1.256590 10.199055 3.160039 20 6 0 2.045117 9.486318 4.023922 21 6 0 2.562540 7.842266 6.470886 22 6 0 2.206061 7.121806 7.593367 23 6 0 1.769422 5.504771 9.340497 24 6 0 1.643086 6.851458 9.725532 25 6 0 1.270721 7.321067 11.068397 26 6 0 1.070072 6.427764 12.128679 27 6 0 0.716115 6.893109 13.384911 28 6 0 0.558532 8.268836 13.596115 29 6 0 0.758881 9.171487 12.542729 30 6 0 1.112087 8.695797 11.291392 31 6 0 0.192522 8.752927 14.890556 32 1 0 5.339624 7.900394 0.486923 33 1 0 4.803698 5.067499 3.491969 34 1 0 1.168354 6.308357 3.198602 35 1 0 -0.298594 9.996193 1.649618 36 1 0 2.576524 8.920318 6.595973 37 1 0 1.619111 4.621713 9.947165 38 1 0 1.191557 5.359516 11.987051 39 1 0 0.562499 6.197425 14.202322 40 1 0 0.636496 10.235975 12.710070 41 1 0 1.268453 9.385571 10.469759 42 1 0 4.668005 8.597191 4.970532 43 1 0 4.998712 6.932091 5.515100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060594 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799153 4.441008 4.571679 0.966543 0.000000 6 N 6.810121 5.668603 5.611160 4.194176 4.765852 7 N 6.490660 5.410734 3.612736 4.005720 4.648601 8 N 5.286455 5.479109 3.704667 2.858754 3.632377 9 N 2.601601 7.617738 4.740274 4.200511 4.263271 10 N 9.340380 14.577850 11.584306 11.709327 11.636439 11 C 7.241162 5.501699 4.854560 4.595957 5.169856 12 C 5.540852 5.628300 4.973947 3.035177 3.737538 13 C 4.252013 5.830474 2.983210 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525932 3.617725 2.362279 2.463943 2.523165 16 C 5.027904 2.346032 3.632018 2.790917 2.478404 17 C 6.311521 1.347095 4.089987 4.177307 3.810503 18 C 7.048922 2.372398 3.624307 5.064249 4.818960 19 C 6.719475 3.629464 2.369356 4.898544 4.852067 20 C 5.545600 4.066800 1.373748 3.767673 3.882454 21 C 2.805889 5.803028 2.867072 2.393048 2.697842 22 C 1.769250 6.642363 4.177081 2.860972 2.989475 23 C 1.680796 8.372723 6.592479 4.418931 4.366414 24 C 2.560247 8.511934 6.059133 4.890758 4.877705 25 C 3.989369 9.735109 7.067090 6.350121 6.313190 26 C 4.673012 10.798718 8.420030 7.290134 7.217875 27 C 6.051740 11.974388 9.437325 8.631268 8.551706 28 C 6.758032 12.190207 9.294651 9.125738 9.065016 29 C 6.313457 11.265792 8.093150 8.402046 8.371049 30 C 5.006630 10.011870 6.888740 7.019509 7.004826 31 C 8.181778 13.498070 10.540467 10.550435 10.482269 32 H 8.287135 5.793913 5.429766 5.613582 6.125570 33 H 4.975817 6.014505 5.567982 2.730963 3.430481 34 H 4.736792 2.554546 4.532843 2.450270 1.971213 35 H 8.040353 2.585040 4.539365 6.106359 5.797708 36 H 3.755778 6.091035 2.197066 3.374685 3.660618 37 H 2.414053 9.141372 7.660415 5.190175 5.092493 38 H 4.382150 10.827260 8.803132 7.130238 7.041979 39 H 6.736117 12.823564 10.462716 9.411527 9.314579 40 H 7.149983 11.630220 8.229006 9.037237 9.019675 41 H 4.964120 9.353778 5.950229 6.595797 6.614326 42 H 4.915194 6.231101 2.319000 3.301506 4.064215 43 H 3.896491 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929329 6.025307 0.000000 10 N 15.551499 14.356898 13.522656 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005458 15.516457 12 C 1.320126 2.205802 1.345761 6.786724 14.303352 13 C 3.592297 2.430310 1.440389 4.667907 12.103735 14 C 4.337844 3.386832 2.477406 3.778010 11.369505 15 C 4.484949 3.304165 2.947598 4.639546 12.053984 16 C 4.470680 3.855124 3.565056 5.563300 12.892788 17 C 5.183193 4.477015 4.553465 6.595853 13.670312 18 C 5.880340 4.692808 5.039057 6.838386 13.650735 19 C 5.869876 4.233079 4.612010 6.140414 12.897849 20 C 5.192196 3.495021 3.581944 5.041730 12.115813 21 C 5.764428 4.599137 3.765501 2.377520 9.926266 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440689 7.954819 6.795588 2.303909 7.769471 24 C 8.856845 8.010773 6.990414 1.335829 6.853889 25 C 10.279973 9.321070 8.355247 2.435633 5.383617 26 C 11.269798 10.483339 9.437162 3.713668 4.829004 27 C 12.590109 11.707276 10.705884 4.855388 3.506361 28 C 13.001994 11.894173 11.008790 5.056402 2.591694 29 C 12.161585 10.889679 10.103467 4.214293 3.507998 30 C 10.792311 9.567185 8.752187 2.829925 4.828909 31 C 14.406514 13.246619 12.391552 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955266 16.433986 33 H 2.151099 3.232173 2.132615 6.573985 13.991211 34 H 4.291984 4.220801 3.696803 5.770758 13.118155 35 H 6.711775 5.591354 6.048736 7.763094 14.319455 36 H 6.271076 4.752662 4.175272 2.554824 9.726328 37 H 9.155215 8.850608 7.639330 3.340613 7.706688 38 H 11.112718 10.540590 9.409507 4.073007 5.627612 39 H 13.384524 12.610526 11.561271 5.818396 3.488867 40 H 12.663837 11.238475 10.557795 4.853406 3.490798 41 H 10.203340 8.824290 8.115016 2.468969 5.647608 42 H 4.204853 2.496856 2.051497 4.771779 11.977929 43 H 3.976945 3.229458 2.076828 4.558863 11.818891 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769864 2.560141 1.561567 0.000000 16 C 4.344734 3.973156 3.596002 2.563570 1.398167 17 C 4.845681 4.977281 4.736174 3.831991 2.395749 18 C 5.237579 5.728981 5.113321 4.359612 2.798073 19 C 5.075624 5.575955 4.447021 3.867067 2.435270 20 C 4.529586 4.650717 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825066 5.510217 3.564093 2.565697 3.609125 23 C 8.803741 7.155578 5.615329 4.720236 5.829929 24 C 9.012401 7.591640 5.669801 4.785901 5.750677 25 C 10.377494 9.017235 6.990704 6.156732 7.027681 26 C 11.481348 9.980406 8.107608 7.287127 8.231582 27 C 12.749037 11.304269 9.344444 8.548165 9.429199 28 C 13.017462 11.747241 9.604990 8.834261 9.585802 29 C 12.061742 10.948362 8.689272 7.934576 8.580562 30 C 10.717788 9.578397 7.347670 6.561148 7.249821 31 C 14.391940 13.155539 10.978046 10.229298 10.940310 32 H 1.081787 3.132148 4.452946 5.275242 4.931291 33 H 3.148279 1.080315 2.845310 3.366102 4.164410 34 H 4.495544 3.750861 3.838001 2.795637 2.181880 35 H 6.026126 6.686828 6.188925 5.445016 3.883761 36 H 5.947975 5.246298 2.895054 2.195119 2.667064 37 H 9.627051 7.870240 6.525519 5.665561 6.792375 38 H 11.451131 9.812779 8.150121 7.331385 8.366536 39 H 13.614289 12.086451 10.224061 9.433935 10.358445 40 H 12.455965 11.492157 9.143867 8.431389 8.956570 41 H 10.017146 9.040451 6.715103 5.953647 6.519444 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765267 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541372 4.670020 4.969601 4.268684 2.993036 22 C 4.481460 5.647093 6.067357 5.479539 4.284595 23 C 6.415127 7.602562 8.202278 7.778004 6.647909 24 C 6.527359 7.605170 7.972867 7.379802 6.293844 25 C 7.833030 8.820709 9.069361 8.415767 7.410306 26 C 8.945502 9.968909 10.312538 9.731080 8.717370 27 C 10.172282 11.132143 11.385253 10.759618 9.804034 28 C 10.416557 11.275393 11.357630 10.636010 9.763149 29 C 9.485409 10.280711 10.247317 9.451904 8.621114 30 C 8.160716 9.013753 9.047715 8.270403 7.369640 31 C 11.776429 12.586936 12.608364 11.867120 11.047792 32 H 5.000561 5.242007 5.486608 5.394494 5.087170 33 H 4.300761 5.449138 6.348504 6.247001 5.236287 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896541 2.686669 37 H 7.272512 8.466183 9.145160 8.792226 7.676631 38 H 8.983720 10.075550 10.557793 10.066852 9.009466 39 H 11.049084 12.032686 12.346981 11.765492 10.798833 40 H 9.907608 10.605629 10.431883 9.570213 8.831499 41 H 7.503992 8.289228 8.208418 7.354855 6.493240 42 H 4.066161 5.018121 5.097425 4.181101 2.926800 43 H 4.458998 5.692745 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019100 2.506587 1.400873 27 C 7.218997 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329536 5.216953 4.262233 2.791924 29 C 6.472039 5.549029 4.971951 3.755124 2.420680 30 C 5.105840 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621200 5.691853 4.221568 32 H 6.597226 7.805572 9.842313 10.005826 11.351616 33 H 4.647158 5.271562 6.603281 7.213133 8.658104 34 H 3.873562 4.588300 6.223336 6.566670 7.935347 35 H 6.005840 7.061412 9.143259 8.881434 9.916272 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202557 4.841420 2.712798 2.746678 2.167458 39 H 8.153574 6.872705 5.057052 4.651567 3.403768 40 H 6.954632 6.192111 5.917925 4.623381 3.405000 41 H 4.477436 3.778541 4.072690 2.667574 2.149547 42 H 2.693317 3.888083 6.087810 5.899808 7.096054 43 H 2.770719 3.486271 5.205691 5.384651 6.699876 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487121 13.738615 13.958708 12.959219 11.629329 33 H 9.507000 10.858706 11.417695 10.729378 9.360745 34 H 8.931416 10.213097 10.598285 9.781508 8.437789 35 H 11.154266 12.180963 12.101125 10.975348 9.830812 36 H 6.252444 7.325325 7.314282 6.223410 4.923611 37 H 2.884834 4.218144 5.266989 5.308239 4.319974 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300036 9.451090 9.560139 8.541033 7.253106 43 H 7.708955 8.959692 9.316914 8.507564 7.182066 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836398 4.164470 0.000000 34 H 11.984572 5.223723 3.852470 0.000000 35 H 13.308243 6.126479 7.329370 4.260448 0.000000 36 H 8.632010 6.781995 5.425805 4.510811 5.821532 37 H 6.598424 10.681205 7.211787 6.970728 10.070348 38 H 4.576424 12.486612 9.235760 8.839552 11.427242 39 H 2.672291 14.623037 11.574808 11.020945 13.143154 40 H 2.674147 13.303371 11.360111 10.304227 11.102500 41 H 4.593617 10.882885 8.934946 7.896138 8.979052 42 H 10.883982 4.586867 3.829267 4.541592 6.136186 43 H 10.691776 5.131900 2.758223 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607660 2.210948 0.000000 39 H 8.326283 4.658934 2.450558 0.000000 40 H 6.548042 6.333965 4.960918 4.306063 0.000000 41 H 4.115061 4.805248 4.303163 4.959302 2.478216 42 H 2.668475 7.061660 8.473474 10.384604 8.879140 43 H 3.314865 6.033469 7.671609 9.782001 9.039479 41 42 43 41 H 0.000000 42 H 6.513063 0.000000 43 H 6.669561 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167520 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475275056 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000060 -0.000034 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1456. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 2900 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1456. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2900 231. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000169 0.000000061 0.000000150 2 9 -0.000001513 -0.000000397 0.000000720 3 9 -0.000000466 -0.000000178 -0.000000418 4 8 -0.000000589 -0.000000188 -0.000000020 5 1 -0.000000596 -0.000000158 0.000000263 6 7 -0.000001518 -0.000000551 -0.000000718 7 7 -0.000001225 -0.000000465 -0.000000832 8 7 -0.000000970 -0.000000367 -0.000000699 9 7 0.000000479 0.000000188 -0.000000015 10 7 0.000002577 0.000000823 0.000000481 11 6 -0.000001530 -0.000000495 -0.000000802 12 6 -0.000001159 -0.000000405 -0.000000607 13 6 -0.000000612 -0.000000235 -0.000000617 14 6 -0.000000467 -0.000000116 -0.000000184 15 6 -0.000000734 -0.000000298 0.000000014 16 6 -0.000001054 -0.000000274 0.000000271 17 6 -0.000001288 -0.000000318 0.000000457 18 6 -0.000001176 -0.000000323 0.000000323 19 6 -0.000001018 -0.000000391 0.000000017 20 6 -0.000000855 -0.000000204 -0.000000160 21 6 -0.000000107 -0.000000088 -0.000000169 22 6 0.000000226 0.000000097 0.000000093 23 6 0.000000581 0.000000225 0.000000309 24 6 0.000000778 0.000000229 0.000000250 25 6 0.000001183 0.000000384 0.000000301 26 6 0.000001449 0.000000485 0.000000378 27 6 0.000001819 0.000000586 0.000000467 28 6 0.000001904 0.000000593 0.000000349 29 6 0.000001611 0.000000539 0.000000242 30 6 0.000001263 0.000000385 0.000000188 31 6 0.000002246 0.000000765 0.000000527 32 1 -0.000001792 -0.000000635 -0.000000925 33 1 -0.000001027 -0.000000365 -0.000000517 34 1 -0.000001073 -0.000000295 0.000000410 35 1 -0.000001424 -0.000000400 0.000000499 36 1 -0.000000066 -0.000000028 -0.000000238 37 1 0.000000776 0.000000263 0.000000436 38 1 0.000001382 0.000000434 0.000000435 39 1 0.000002008 0.000000668 0.000000574 40 1 0.000001683 0.000000539 0.000000208 41 1 0.000001031 0.000000329 0.000000092 42 1 -0.000000498 -0.000000226 -0.000000791 43 1 -0.000000409 -0.000000194 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002577 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000020 Search for a local minimum. Step number 61 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 61 DE= 1.96D-11 DEPred=-7.46D-12 R=-2.62D+00 Trust test=-2.62D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00064 0.00270 0.00409 0.00510 0.00663 Eigenvalues --- 0.01169 0.01501 0.01577 0.01710 0.01802 Eigenvalues --- 0.01839 0.01870 0.01949 0.02064 0.02077 Eigenvalues --- 0.02089 0.02129 0.02139 0.02144 0.02181 Eigenvalues --- 0.02190 0.02201 0.02210 0.02218 0.02302 Eigenvalues --- 0.02361 0.02411 0.02477 0.02512 0.02525 Eigenvalues --- 0.02626 0.03822 0.04684 0.04948 0.05502 Eigenvalues --- 0.05617 0.06209 0.06715 0.07091 0.07356 Eigenvalues --- 0.07632 0.08495 0.09346 0.11312 0.12728 Eigenvalues --- 0.14896 0.15455 0.15819 0.15881 0.15995 Eigenvalues --- 0.15999 0.16006 0.16033 0.16054 0.16118 Eigenvalues --- 0.16163 0.16264 0.18923 0.21220 0.22066 Eigenvalues --- 0.22681 0.23007 0.23314 0.23760 0.23835 Eigenvalues --- 0.23872 0.23988 0.24231 0.24868 0.25012 Eigenvalues --- 0.25151 0.25512 0.25863 0.26073 0.26636 Eigenvalues --- 0.27555 0.28662 0.32223 0.33692 0.34352 Eigenvalues --- 0.34502 0.34822 0.34982 0.35256 0.35339 Eigenvalues --- 0.35367 0.35392 0.35448 0.35538 0.35827 Eigenvalues --- 0.35873 0.35952 0.36314 0.36880 0.40412 Eigenvalues --- 0.40676 0.40846 0.41220 0.41981 0.42514 Eigenvalues --- 0.43267 0.44332 0.45024 0.45716 0.45982 Eigenvalues --- 0.46667 0.46737 0.47015 0.47629 0.48921 Eigenvalues --- 0.49853 0.51045 0.51718 0.52432 0.52689 Eigenvalues --- 0.54001 0.54449 0.54521 0.55909 0.57350 Eigenvalues --- 0.60023 0.66280 1.26863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-6.02457686D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.35407169D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 -0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 -0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 -0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 -0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 -0.00000 0.00000 0.00000 0.00000 1.84598 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 -0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07060 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 -0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 -0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 -0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15435 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 -0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 -0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00001 -0.00001 3.13751 D5 -2.86446 -0.00000 0.00000 -0.00001 -0.00001 -2.86447 D6 -0.76025 0.00000 0.00000 -0.00001 -0.00001 -0.76026 D7 1.31340 -0.00000 0.00000 -0.00000 -0.00000 1.31340 D8 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D11 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D12 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10797 -0.00000 0.00000 -0.00000 -0.00000 -3.10797 D14 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13258 0.00000 0.00000 -0.00000 -0.00000 -3.13258 D16 0.00642 0.00000 0.00000 -0.00000 -0.00000 0.00642 D17 -3.13658 0.00000 0.00000 -0.00000 -0.00000 -3.13658 D18 3.10576 0.00000 0.00000 0.00000 0.00000 3.10576 D19 -0.03724 0.00000 0.00000 0.00000 0.00000 -0.03724 D20 1.78166 0.00000 0.00000 -0.00000 -0.00000 1.78166 D21 -0.33354 -0.00000 0.00000 -0.00000 -0.00000 -0.33354 D22 -2.41290 0.00000 0.00000 -0.00000 -0.00000 -2.41290 D23 -1.31351 0.00000 0.00000 -0.00000 -0.00000 -1.31351 D24 2.85448 -0.00000 0.00000 -0.00000 -0.00000 2.85448 D25 0.77512 -0.00000 0.00000 -0.00000 -0.00000 0.77512 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08017 0.00000 0.00000 0.00001 0.00001 -3.08016 D28 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00794 D29 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D30 1.14861 -0.00000 0.00000 -0.00000 -0.00000 1.14861 D31 -0.97064 -0.00000 0.00000 -0.00000 -0.00000 -0.97064 D32 -3.01505 -0.00000 0.00000 -0.00000 -0.00000 -3.01505 D33 -3.04476 -0.00000 0.00000 -0.00000 -0.00000 -3.04476 D34 1.11917 -0.00000 0.00000 -0.00000 -0.00000 1.11917 D35 -0.92523 -0.00000 0.00000 -0.00000 -0.00000 -0.92524 D36 -0.95396 0.00000 0.00000 -0.00000 -0.00000 -0.95396 D37 -3.07321 0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16557 -0.00000 0.00000 -0.00000 -0.00000 1.16557 D39 -0.04179 -0.00000 0.00000 -0.00000 -0.00000 -0.04179 D40 -3.12766 -0.00000 0.00000 -0.00000 -0.00000 -3.12766 D41 2.00511 0.00000 0.00000 -0.00001 -0.00001 2.00510 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08077 D43 -2.17969 0.00000 0.00000 -0.00001 -0.00001 -2.17969 D44 1.01763 0.00000 0.00000 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D63 -3.10807 -0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08496 0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 -0.00000 0.00000 -0.00000 -0.00000 0.08436 D66 -3.00578 0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 -0.00000 0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00001 -0.00001 0.08269 D72 -3.11815 0.00000 0.00000 -0.00001 -0.00001 -3.11816 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 0.00000 0.00000 0.00000 0.00000 3.13500 D77 -3.13213 -0.00000 0.00000 0.00001 0.00001 -3.13212 D78 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00026 D79 -3.09284 0.00000 0.00000 0.00007 0.00007 -3.09277 D80 0.04956 0.00000 0.00000 0.00007 0.00007 0.04963 D81 0.05902 0.00000 0.00000 0.00008 0.00008 0.05910 D82 -3.08176 0.00000 0.00000 0.00007 0.00007 -3.08169 D83 -3.13860 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-7.817318D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200585 5.357299 7.722653 2 9 0 -0.349898 7.417972 1.469580 3 9 0 2.952303 10.149498 4.814119 4 8 0 2.729718 5.925651 5.047757 5 1 0 1.785106 5.732444 4.980042 6 7 0 5.158138 6.088266 1.631995 7 7 0 4.906027 8.150102 2.525599 8 7 0 4.745839 7.199209 3.471122 9 7 0 1.882664 7.727847 8.746253 10 7 0 -0.105209 9.146639 15.942560 11 6 0 5.151710 7.433648 1.444604 12 6 0 4.894481 5.980056 2.920990 13 6 0 4.414062 7.548993 4.828434 14 6 0 2.914204 7.317105 5.135080 15 6 0 2.014234 8.094538 4.123082 16 6 0 1.193728 7.391125 3.236035 17 6 0 0.433847 8.105599 2.322562 18 6 0 0.417252 9.501121 2.306384 19 6 0 1.256616 10.199074 3.160021 20 6 0 2.045127 9.486330 4.023913 21 6 0 2.562516 7.842271 6.470883 22 6 0 2.206036 7.121811 7.593363 23 6 0 1.769399 5.504775 9.340493 24 6 0 1.643074 6.851462 9.725531 25 6 0 1.270719 7.321067 11.068400 26 6 0 1.070160 6.427767 12.128701 27 6 0 0.716212 6.893108 13.384937 28 6 0 0.558548 8.268828 13.596126 29 6 0 0.758808 9.171477 12.542721 30 6 0 1.112007 8.695791 11.291380 31 6 0 0.192547 8.752915 14.890570 32 1 0 5.339654 7.900365 0.486943 33 1 0 4.803672 5.067481 3.491989 34 1 0 1.168350 6.308377 3.198577 35 1 0 -0.298547 9.996227 1.649577 36 1 0 2.576503 8.920323 6.595970 37 1 0 1.619083 4.621718 9.947160 38 1 0 1.191713 5.359524 11.987085 39 1 0 0.562666 6.197426 14.202363 40 1 0 0.636361 10.235960 12.710050 41 1 0 1.268305 9.385563 10.469731 42 1 0 4.667998 8.597177 4.970544 43 1 0 4.998684 6.932075 5.515118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060614 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785333 4.951203 4.236155 0.000000 5 H 2.799156 4.441013 4.571678 0.966543 0.000000 6 N 6.810107 5.668594 5.611170 4.194175 4.765855 7 N 6.490650 5.410724 3.612747 4.005719 4.648602 8 N 5.286442 5.479102 3.704675 2.858754 3.632379 9 N 2.601601 7.617764 4.740274 4.200510 4.263273 10 N 9.340377 14.577905 11.584313 11.709326 11.636444 11 C 7.241151 5.501687 4.854571 4.595956 5.169859 12 C 5.540837 5.628294 4.973955 3.035176 3.737542 13 C 4.252001 5.830470 2.983214 2.349544 3.199101 14 C 3.323496 4.909218 2.850775 1.406344 1.951934 15 C 4.525939 3.617724 2.362279 2.463943 2.523167 16 C 5.027917 2.346032 3.632018 2.790916 2.478408 17 C 6.311537 1.347095 4.089987 4.177306 3.810507 18 C 7.048937 2.372398 3.624307 5.064248 4.818962 19 C 6.719485 3.629463 2.369356 4.898543 4.852068 20 C 5.545606 4.066800 1.373748 3.767672 3.882454 21 C 2.805888 5.803035 2.867071 2.393048 2.697840 22 C 1.769251 6.642381 4.177080 2.860970 2.989476 23 C 1.680796 8.372754 6.592478 4.418929 4.366419 24 C 2.560246 8.511968 6.059133 4.890756 4.877708 25 C 3.989368 9.735150 7.067091 6.350119 6.313194 26 C 4.673009 10.798793 8.420027 7.290132 7.217891 27 C 6.051737 11.974464 9.437325 8.631266 8.551721 28 C 6.758030 12.190256 9.294656 9.125737 9.065020 29 C 6.313456 11.265809 8.093160 8.402045 8.371042 30 C 5.006630 10.011880 6.888749 7.019508 7.004818 31 C 8.181776 13.498122 10.540473 10.550433 10.482274 32 H 8.287126 5.793900 5.429779 5.613581 6.125572 33 H 4.975800 6.014502 5.567988 2.730963 3.430484 34 H 4.736805 2.554547 4.532843 2.450268 1.971219 35 H 8.040371 2.585040 4.539366 6.106358 5.797711 36 H 3.755778 6.091039 2.197064 3.374685 3.660615 37 H 2.414054 9.141405 7.660414 5.190174 5.092498 38 H 4.382146 10.827358 8.803122 7.130233 7.042005 39 H 6.736114 12.823661 10.462713 9.411525 9.314600 40 H 7.149983 11.630216 8.229022 9.037237 9.019662 41 H 4.964121 9.353754 5.950244 6.595796 6.614306 42 H 4.915185 6.231096 2.319004 3.301506 4.064216 43 H 3.896472 6.723824 3.876969 2.525772 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001852 6.929326 6.025300 0.000000 10 N 15.551487 14.356894 13.522645 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005454 15.516452 12 C 1.320126 2.205802 1.345761 6.786715 14.303337 13 C 3.592297 2.430310 1.440389 4.667898 12.103722 14 C 4.337844 3.386832 2.477406 3.778010 11.369507 15 C 4.484950 3.304165 2.947598 4.639557 12.054005 16 C 4.470675 3.855117 3.565051 5.563319 12.892821 17 C 5.183189 4.477007 4.553461 6.595876 13.670358 18 C 5.880339 4.692804 5.039055 6.838410 13.650784 19 C 5.869879 4.233081 4.612011 6.140431 12.897887 20 C 5.192201 3.495025 3.581947 5.041741 12.115836 21 C 5.764428 4.599138 3.765501 2.377520 9.926268 22 C 6.732090 5.833486 4.842464 1.342015 8.896678 23 C 8.440673 7.954807 6.795573 2.303909 7.769467 24 C 8.856832 8.010764 6.990402 1.335829 6.853888 25 C 10.279960 9.321063 8.355235 2.435634 5.383616 26 C 11.269768 10.483314 9.437129 3.713667 4.829004 27 C 12.590081 11.707254 10.705854 4.855387 3.506362 28 C 13.001981 11.894168 11.008778 5.056403 2.591694 29 C 12.161589 10.889691 10.103473 4.214296 3.507998 30 C 10.792316 9.567198 8.752196 2.829929 4.828909 31 C 14.406502 13.246615 12.391541 6.454448 1.162050 32 H 2.151231 2.099172 3.122429 8.955264 16.433984 33 H 2.151099 3.232173 2.132615 6.573974 13.991189 34 H 4.291974 4.220791 3.696794 5.770775 13.118185 35 H 6.711772 5.591349 6.048732 7.763121 14.319516 36 H 6.271079 4.752666 4.175275 2.554825 9.726333 37 H 9.155199 8.850597 7.639316 3.340612 7.706679 38 H 11.112672 10.540548 9.409457 4.073003 5.627613 39 H 13.384485 12.610493 11.561230 5.818395 3.488867 40 H 12.663852 11.238501 10.557815 4.853410 3.490797 41 H 10.203361 8.824320 8.115043 2.468975 5.647608 42 H 4.204853 2.496856 2.051497 4.771771 11.977919 43 H 3.976944 3.229458 2.076828 4.558845 11.818865 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177891 3.769865 2.560140 1.561567 0.000000 16 C 4.344727 3.973152 3.595999 2.563569 1.398167 17 C 4.845675 4.977278 4.736171 3.831991 2.395749 18 C 5.237576 5.728980 5.113319 4.359612 2.798074 19 C 5.075627 5.575957 4.447020 3.867066 2.435270 20 C 4.529592 4.650721 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424134 22 C 6.825062 5.510209 3.564085 2.565696 3.609133 23 C 8.803729 7.155560 5.615314 4.720235 5.829940 24 C 9.012393 7.591625 5.669787 4.785900 5.750690 25 C 10.377486 9.017220 6.990689 6.156732 7.027697 26 C 11.481322 9.980371 8.107572 7.287122 8.231606 27 C 12.749014 11.304237 9.344412 8.548162 9.429224 28 C 13.017455 11.747226 9.604977 8.834262 9.585821 29 C 12.061751 10.948364 8.689279 7.934581 8.580572 30 C 10.717798 9.578400 7.347679 6.561152 7.249829 31 C 14.391935 13.155523 10.978034 10.229299 10.940330 32 H 1.081787 3.132148 4.452946 5.275242 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495532 3.750853 3.837995 2.795636 2.181879 35 H 6.026121 6.686827 6.188923 5.445016 3.883761 36 H 5.947980 5.246300 2.895056 2.195119 2.667066 37 H 9.627038 7.870222 6.525505 5.665560 6.792387 38 H 11.451090 9.812728 8.150067 7.331375 8.366564 39 H 13.614257 12.086408 10.224018 9.433930 10.358475 40 H 12.455987 11.492171 9.143888 8.431397 8.956576 41 H 10.017172 9.040471 6.715134 5.953655 6.519442 42 H 3.744333 3.331859 1.087827 2.177487 2.830778 43 H 4.104153 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541377 4.670026 4.969607 4.268689 2.993039 22 C 4.481473 5.647109 6.067373 5.479550 4.284602 23 C 6.415147 7.602588 8.202303 7.778022 6.647919 24 C 6.527381 7.605198 7.972896 7.379822 6.293856 25 C 7.833056 8.820744 9.069397 8.415794 7.410321 26 C 8.945548 9.968970 10.312599 9.731122 8.717393 27 C 10.172327 11.132206 11.385317 10.759663 9.804059 28 C 10.416587 11.275435 11.357675 10.636044 9.763169 29 C 9.485421 10.280727 10.247337 9.451922 8.621127 30 C 8.160723 9.013763 9.047728 8.270415 7.369650 31 C 11.776461 12.586981 12.608412 11.867157 11.047814 32 H 5.000554 5.242000 5.486604 5.394498 5.087175 33 H 4.300759 5.449137 6.348505 6.247004 5.236291 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395629 2.136302 1.090364 2.177412 3.374948 36 H 3.942039 4.849409 4.837379 3.896543 2.686671 37 H 7.272533 8.466210 9.145186 8.792243 7.676641 38 H 8.983778 10.075628 10.557868 10.066902 9.009491 39 H 11.049140 12.032763 12.347059 11.765546 10.798862 40 H 9.907608 10.605629 10.431887 9.570222 8.831509 41 H 7.503979 8.289210 8.208403 7.354849 6.493241 42 H 4.066157 5.018117 5.097422 4.181100 2.926800 43 H 4.458995 5.692742 6.155119 5.497530 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380616 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019871 4.726648 3.019098 2.506586 1.400873 27 C 7.218995 5.984497 4.403884 3.775190 2.420118 28 C 7.413968 6.329536 5.216949 4.262232 2.791923 29 C 6.472045 5.549031 4.971948 3.755124 2.420680 30 C 5.105846 4.165290 3.797460 2.476987 1.401704 31 C 8.794155 7.743635 6.621196 5.691853 4.221567 32 H 6.597228 7.805570 9.842303 10.005819 11.351610 33 H 4.647156 5.271552 6.603260 7.213115 8.658084 34 H 3.873566 4.588312 6.223356 6.566691 7.935372 35 H 6.005847 7.061430 9.143289 8.881468 9.916315 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483582 1.081864 2.240860 2.943641 38 H 6.202549 4.841415 2.712797 2.746676 2.167458 39 H 8.153570 6.872702 5.057050 4.651566 3.403768 40 H 6.954641 6.192115 5.917922 4.623381 3.405000 41 H 4.477446 3.778546 4.072688 2.667574 2.149546 42 H 2.693317 3.888077 6.087797 5.899795 7.096041 43 H 2.770715 3.486257 5.205666 5.384626 6.699849 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429426 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487099 13.738596 13.958704 12.959231 11.629341 33 H 9.506960 10.858668 11.417674 10.729374 9.360744 34 H 8.931461 10.213141 10.598313 9.781518 8.437794 35 H 11.154340 12.181041 12.101179 10.975372 9.830827 36 H 6.252441 7.325323 7.314285 6.223419 4.923621 37 H 2.884831 4.218139 5.266981 5.308231 4.319968 38 H 1.084423 2.128842 3.384370 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145392 1.084122 42 H 8.299999 9.451056 9.560128 8.541045 7.253121 43 H 7.708898 8.959639 9.316888 8.507566 7.182072 31 32 33 34 35 31 C 0.000000 32 H 15.319401 0.000000 33 H 12.836377 4.164470 0.000000 34 H 11.984601 5.223711 3.852464 0.000000 35 H 13.308302 6.126473 7.329370 4.260449 0.000000 36 H 8.632015 6.782000 5.425806 4.510812 5.821536 37 H 6.598416 10.681194 7.211765 6.970750 10.070379 38 H 4.576425 12.486575 9.235702 8.839611 11.427333 39 H 2.672291 14.623008 11.574758 11.021001 13.143250 40 H 2.674147 13.303395 11.360120 10.304224 11.102504 41 H 4.593617 10.882912 8.934962 7.896122 8.979034 42 H 10.883972 4.586867 3.829267 4.541586 6.136183 43 H 10.691751 5.131900 2.758223 4.519604 7.238239 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607651 2.210949 0.000000 39 H 8.326279 4.658930 2.450559 0.000000 40 H 6.548056 6.333957 4.960919 4.306063 0.000000 41 H 4.115077 4.805241 4.303163 4.959302 2.478216 42 H 2.668479 7.061647 8.473416 10.384557 8.879170 43 H 3.314865 6.033445 7.671525 9.781932 9.039501 41 42 43 41 H 0.000000 42 H 6.513104 0.000000 43 H 6.669597 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585081 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6471613329 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000071 0.000041 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1147. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1147. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2734 1664. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000192 0.000000084 0.000000179 2 9 -0.000001538 -0.000000407 0.000000703 3 9 -0.000000555 -0.000000236 -0.000000465 4 8 -0.000000515 -0.000000141 -0.000000037 5 1 -0.000000613 -0.000000149 0.000000270 6 7 -0.000001472 -0.000000515 -0.000000713 7 7 -0.000001218 -0.000000405 -0.000000842 8 7 -0.000000946 -0.000000380 -0.000000726 9 7 0.000000568 0.000000145 0.000000086 10 7 0.000002577 0.000000833 0.000000502 11 6 -0.000001573 -0.000000565 -0.000000812 12 6 -0.000001202 -0.000000423 -0.000000615 13 6 -0.000000626 -0.000000241 -0.000000577 14 6 -0.000000486 -0.000000254 -0.000000198 15 6 -0.000000747 -0.000000228 0.000000084 16 6 -0.000001039 -0.000000310 0.000000266 17 6 -0.000001253 -0.000000322 0.000000453 18 6 -0.000001251 -0.000000394 0.000000337 19 6 -0.000000988 -0.000000256 0.000000024 20 6 -0.000000717 -0.000000211 -0.000000117 21 6 -0.000000129 0.000000020 -0.000000196 22 6 0.000000107 0.000000023 0.000000046 23 6 0.000000676 0.000000212 0.000000269 24 6 0.000000767 0.000000265 0.000000258 25 6 0.000001134 0.000000392 0.000000227 26 6 0.000001427 0.000000488 0.000000418 27 6 0.000001783 0.000000623 0.000000460 28 6 0.000001897 0.000000614 0.000000383 29 6 0.000001626 0.000000490 0.000000300 30 6 0.000001254 0.000000381 0.000000205 31 6 0.000002273 0.000000722 0.000000426 32 1 -0.000001791 -0.000000634 -0.000000920 33 1 -0.000001027 -0.000000360 -0.000000532 34 1 -0.000001089 -0.000000300 0.000000367 35 1 -0.000001425 -0.000000376 0.000000483 36 1 -0.000000045 -0.000000038 -0.000000211 37 1 0.000000762 0.000000275 0.000000380 38 1 0.000001345 0.000000476 0.000000489 39 1 0.000002008 0.000000662 0.000000573 40 1 0.000001701 0.000000532 0.000000201 41 1 0.000001053 0.000000336 0.000000099 42 1 -0.000000518 -0.000000223 -0.000000787 43 1 -0.000000392 -0.000000204 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002577 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000020 Search for a local minimum. Step number 62 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 62 DE= 6.37D-11 DEPred=-7.82D-12 R=-8.14D+00 Trust test=-8.14D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00063 0.00273 0.00406 0.00511 0.00664 Eigenvalues --- 0.01169 0.01504 0.01576 0.01711 0.01802 Eigenvalues --- 0.01834 0.01867 0.01943 0.02064 0.02077 Eigenvalues --- 0.02090 0.02128 0.02139 0.02144 0.02181 Eigenvalues --- 0.02191 0.02201 0.02210 0.02218 0.02305 Eigenvalues --- 0.02362 0.02412 0.02475 0.02511 0.02525 Eigenvalues --- 0.02638 0.03816 0.04680 0.04947 0.05501 Eigenvalues --- 0.05633 0.06209 0.06714 0.07094 0.07356 Eigenvalues --- 0.07631 0.08495 0.09343 0.11337 0.12730 Eigenvalues --- 0.14935 0.15459 0.15821 0.15880 0.15994 Eigenvalues --- 0.15999 0.16006 0.16034 0.16056 0.16119 Eigenvalues --- 0.16168 0.16262 0.18916 0.21179 0.22067 Eigenvalues --- 0.22684 0.23006 0.23325 0.23764 0.23820 Eigenvalues --- 0.23865 0.23993 0.24235 0.24873 0.25009 Eigenvalues --- 0.25149 0.25518 0.25863 0.26108 0.26648 Eigenvalues --- 0.27570 0.28660 0.32222 0.33731 0.34354 Eigenvalues --- 0.34500 0.34819 0.34981 0.35257 0.35339 Eigenvalues --- 0.35367 0.35391 0.35449 0.35539 0.35827 Eigenvalues --- 0.35873 0.35962 0.36284 0.36867 0.40410 Eigenvalues --- 0.40656 0.40863 0.41205 0.41980 0.42515 Eigenvalues --- 0.43266 0.44386 0.45044 0.45720 0.45985 Eigenvalues --- 0.46670 0.46745 0.47008 0.47628 0.48942 Eigenvalues --- 0.49868 0.51082 0.51706 0.52472 0.52690 Eigenvalues --- 0.53983 0.54455 0.54538 0.55899 0.57350 Eigenvalues --- 0.60027 0.66310 1.26861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-6.26380764D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.30333955D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 -0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 -0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 -0.00000 0.00000 -0.00000 -0.00000 2.25318 A8 1.95705 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 -0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 -0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84598 -0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 -0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15435 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 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2.09501 A64 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00000 0.00000 3.13751 D5 -2.86447 0.00000 0.00000 0.00001 0.00001 -2.86446 D6 -0.76026 0.00000 0.00000 0.00001 0.00001 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08436 0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 -0.00000 0.00000 -0.00000 -0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 -0.00000 -0.00000 3.05114 D69 3.06302 0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 -0.00000 -0.00000 -0.04059 D71 0.08269 -0.00000 0.00000 0.00001 0.00001 0.08270 D72 -3.11816 0.00000 0.00000 0.00001 0.00001 -3.11815 D73 -3.06582 -0.00000 0.00000 0.00000 0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D76 3.13500 -0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13212 0.00000 0.00000 -0.00001 -0.00001 -3.13213 D78 -0.00026 -0.00000 0.00000 -0.00001 -0.00001 -0.00026 D79 -3.09277 -0.00000 0.00000 -0.00007 -0.00007 -3.09284 D80 0.04963 -0.00000 0.00000 -0.00007 -0.00007 0.04956 D81 0.05910 -0.00000 0.00000 -0.00007 -0.00007 0.05903 D82 -3.08169 -0.00000 0.00000 -0.00007 -0.00007 -3.08175 D83 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13516 D87 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 0.00001 0.00001 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-7.010171D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200617 5.357295 7.722660 2 9 0 -0.349924 7.417941 1.469623 3 9 0 2.952300 10.149494 4.814114 4 8 0 2.729751 5.925646 5.047761 5 1 0 1.785141 5.732430 4.980050 6 7 0 5.158136 6.088289 1.631973 7 7 0 4.906015 8.150122 2.525584 8 7 0 4.745845 7.199226 3.471107 9 7 0 1.882681 7.727843 8.746254 10 7 0 -0.105242 9.146653 15.942542 11 6 0 5.151695 7.433672 1.444586 12 6 0 4.894491 5.980075 2.920971 13 6 0 4.414078 7.549004 4.828422 14 6 0 2.914225 7.317101 5.135082 15 6 0 2.014237 8.094527 4.123093 16 6 0 1.193724 7.391106 3.236059 17 6 0 0.433827 8.105574 2.322594 18 6 0 0.417221 9.501096 2.306415 19 6 0 1.256592 10.199056 3.160040 20 6 0 2.045119 9.486319 4.023922 21 6 0 2.562540 7.842267 6.470886 22 6 0 2.206061 7.121806 7.593367 23 6 0 1.769421 5.504772 9.340497 24 6 0 1.643086 6.851459 9.725532 25 6 0 1.270721 7.321067 11.068397 26 6 0 1.070078 6.427765 12.128680 27 6 0 0.716121 6.893109 13.384912 28 6 0 0.558532 8.268835 13.596115 29 6 0 0.758875 9.171487 12.542728 30 6 0 1.112081 8.695796 11.291391 31 6 0 0.192521 8.752926 14.890556 32 1 0 5.339625 7.900392 0.486923 33 1 0 4.803696 5.067497 3.491969 34 1 0 1.168353 6.308358 3.198602 35 1 0 -0.298592 9.996196 1.649618 36 1 0 2.576524 8.920318 6.595973 37 1 0 1.619109 4.621714 9.947164 38 1 0 1.191567 5.359516 11.987053 39 1 0 0.562509 6.197425 14.202324 40 1 0 0.636486 10.235974 12.710068 41 1 0 1.268443 9.385570 10.469756 42 1 0 4.668006 8.597190 4.970532 43 1 0 4.998712 6.932090 5.515100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060594 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799153 4.441007 4.571679 0.966543 0.000000 6 N 6.810120 5.668603 5.611160 4.194176 4.765852 7 N 6.490659 5.410734 3.612736 4.005720 4.648601 8 N 5.286454 5.479109 3.704667 2.858754 3.632377 9 N 2.601601 7.617738 4.740275 4.200511 4.263271 10 N 9.340380 14.577850 11.584307 11.709327 11.636439 11 C 7.241161 5.501699 4.854560 4.595957 5.169856 12 C 5.540851 5.628300 4.973947 3.035177 3.737538 13 C 4.252013 5.830474 2.983210 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525932 3.617724 2.362279 2.463943 2.523165 16 C 5.027903 2.346032 3.632018 2.790917 2.478404 17 C 6.311521 1.347095 4.089987 4.177307 3.810503 18 C 7.048922 2.372398 3.624307 5.064249 4.818959 19 C 6.719475 3.629464 2.369356 4.898543 4.852066 20 C 5.545600 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803028 2.867072 2.393048 2.697842 22 C 1.769250 6.642363 4.177081 2.860972 2.989475 23 C 1.680796 8.372723 6.592479 4.418931 4.366414 24 C 2.560247 8.511934 6.059133 4.890758 4.877705 25 C 3.989369 9.735109 7.067090 6.350120 6.313190 26 C 4.673012 10.798720 8.420030 7.290134 7.217875 27 C 6.051740 11.974390 9.437326 8.631268 8.551707 28 C 6.758032 12.190206 9.294651 9.125738 9.065016 29 C 6.313457 11.265790 8.093151 8.402046 8.371048 30 C 5.006630 10.011868 6.888741 7.019509 7.004825 31 C 8.181778 13.498069 10.540467 10.550434 10.482269 32 H 8.287135 5.793913 5.429766 5.613582 6.125569 33 H 4.975817 6.014505 5.567982 2.730962 3.430480 34 H 4.736791 2.554546 4.532843 2.450270 1.971212 35 H 8.040353 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091035 2.197066 3.374685 3.660618 37 H 2.414053 9.141372 7.660415 5.190175 5.092493 38 H 4.382150 10.827264 8.803131 7.130238 7.041981 39 H 6.736117 12.823567 10.462716 9.411527 9.314580 40 H 7.149983 11.630216 8.229008 9.037237 9.019673 41 H 4.964120 9.353774 5.950230 6.595797 6.614325 42 H 4.915194 6.231101 2.319000 3.301506 4.064215 43 H 3.896490 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929329 6.025307 0.000000 10 N 15.551499 14.356899 13.522656 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005458 15.516457 12 C 1.320126 2.205803 1.345761 6.786724 14.303352 13 C 3.592297 2.430310 1.440389 4.667907 12.103735 14 C 4.337843 3.386832 2.477406 3.778009 11.369505 15 C 4.484949 3.304166 2.947598 4.639545 12.053984 16 C 4.470680 3.855124 3.565056 5.563300 12.892788 17 C 5.183193 4.477015 4.553465 6.595853 13.670312 18 C 5.880340 4.692808 5.039057 6.838386 13.650735 19 C 5.869876 4.233079 4.612010 6.140414 12.897849 20 C 5.192196 3.495021 3.581944 5.041730 12.115813 21 C 5.764428 4.599137 3.765501 2.377520 9.926266 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440688 7.954818 6.795588 2.303909 7.769470 24 C 8.856844 8.010773 6.990414 1.335829 6.853889 25 C 10.279972 9.321070 8.355247 2.435633 5.383617 26 C 11.269797 10.483338 9.437160 3.713668 4.829004 27 C 12.590107 11.707276 10.705883 4.855388 3.506361 28 C 13.001993 11.894174 11.008790 5.056402 2.591694 29 C 12.161586 10.889680 10.103468 4.214293 3.507998 30 C 10.792312 9.567187 8.752189 2.829926 4.828909 31 C 14.406514 13.246619 12.391552 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955266 16.433986 33 H 2.151099 3.232173 2.132615 6.573985 13.991210 34 H 4.291984 4.220802 3.696803 5.770758 13.118155 35 H 6.711775 5.591354 6.048736 7.763093 14.319455 36 H 6.271076 4.752662 4.175272 2.554824 9.726328 37 H 9.155215 8.850608 7.639330 3.340613 7.706687 38 H 11.112716 10.540588 9.409504 4.073007 5.627612 39 H 13.384522 12.610525 11.561269 5.818396 3.488867 40 H 12.663838 11.238478 10.557798 4.853406 3.490798 41 H 10.203342 8.824293 8.115019 2.468969 5.647608 42 H 4.204853 2.496856 2.051497 4.771779 11.977930 43 H 3.976945 3.229458 2.076828 4.558863 11.818891 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257511 1.548347 0.000000 15 C 4.177891 3.769863 2.560141 1.561567 0.000000 16 C 4.344734 3.973155 3.596002 2.563570 1.398167 17 C 4.845681 4.977281 4.736174 3.831991 2.395749 18 C 5.237579 5.728980 5.113321 4.359612 2.798073 19 C 5.075624 5.575954 4.447021 3.867067 2.435270 20 C 4.529586 4.650717 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492365 1.477787 2.424130 22 C 6.825066 5.510217 3.564092 2.565697 3.609125 23 C 8.803740 7.155578 5.615328 4.720236 5.829929 24 C 9.012401 7.591640 5.669801 4.785901 5.750677 25 C 10.377494 9.017235 6.990703 6.156732 7.027681 26 C 11.481347 9.980404 8.107606 7.287126 8.231583 27 C 12.749036 11.304268 9.344442 8.548165 9.429199 28 C 13.017462 11.747241 9.604990 8.834261 9.585802 29 C 12.061743 10.948363 8.689274 7.934577 8.580561 30 C 10.717789 9.578398 7.347671 6.561148 7.249821 31 C 14.391941 13.155538 10.978046 10.229298 10.940310 32 H 1.081787 3.132148 4.452946 5.275242 4.931291 33 H 3.148279 1.080315 2.845310 3.366102 4.164410 34 H 4.495544 3.750861 3.838001 2.795637 2.181880 35 H 6.026126 6.686828 6.188925 5.445016 3.883761 36 H 5.947975 5.246298 2.895054 2.195119 2.667064 37 H 9.627051 7.870239 6.525519 5.665560 6.792375 38 H 11.451129 9.812777 8.150118 7.331384 8.366537 39 H 13.614288 12.086449 10.224059 9.433935 10.358446 40 H 12.455967 11.492159 9.143870 8.431390 8.956570 41 H 10.017148 9.040453 6.715106 5.953647 6.519443 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765267 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541372 4.670019 4.969600 4.268684 2.993036 22 C 4.481460 5.647093 6.067357 5.479539 4.284595 23 C 6.415127 7.602562 8.202278 7.778004 6.647909 24 C 6.527359 7.605170 7.972868 7.379802 6.293844 25 C 7.833030 8.820709 9.069361 8.415767 7.410306 26 C 8.945504 9.968911 10.312540 9.731081 8.717371 27 C 10.172283 11.132145 11.385255 10.759620 9.804035 28 C 10.416557 11.275393 11.357630 10.636010 9.763149 29 C 9.485407 10.280709 10.247315 9.451903 8.621114 30 C 8.160714 9.013751 9.047714 8.270402 7.369639 31 C 11.776429 12.586936 12.608364 11.867121 11.047792 32 H 5.000561 5.242008 5.486608 5.394494 5.087170 33 H 4.300761 5.449138 6.348504 6.247001 5.236287 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896541 2.686669 37 H 7.272512 8.466183 9.145160 8.792226 7.676631 38 H 8.983722 10.075553 10.557795 10.066854 9.009467 39 H 11.049086 12.032688 12.346984 11.765494 10.798834 40 H 9.907606 10.605626 10.431880 9.570211 8.831498 41 H 7.503989 8.289224 8.208414 7.354853 6.493239 42 H 4.066161 5.018121 5.097425 4.181101 2.926800 43 H 4.458998 5.692745 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726650 3.019100 2.506587 1.400873 27 C 7.218997 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329536 5.216952 4.262233 2.791924 29 C 6.472040 5.549029 4.971951 3.755124 2.420680 30 C 5.105841 4.165288 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842313 10.005826 11.351616 33 H 4.647158 5.271561 6.603280 7.213133 8.658104 34 H 3.873561 4.588300 6.223336 6.566669 7.935347 35 H 6.005840 7.061412 9.143259 8.881434 9.916272 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202557 4.841420 2.712798 2.746678 2.167458 39 H 8.153574 6.872704 5.057052 4.651567 3.403768 40 H 6.954633 6.192112 5.917925 4.623381 3.405000 41 H 4.477436 3.778541 4.072690 2.667574 2.149547 42 H 2.693317 3.888083 6.087810 5.899808 7.096054 43 H 2.770719 3.486271 5.205691 5.384651 6.699875 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487120 13.738615 13.958708 12.959220 11.629330 33 H 9.506998 10.858704 11.417695 10.729378 9.360746 34 H 8.931417 10.213098 10.598285 9.781507 8.437788 35 H 11.154268 12.180965 12.101125 10.975346 9.830810 36 H 6.252444 7.325325 7.314282 6.223411 4.923612 37 H 2.884834 4.218144 5.266988 5.308238 4.319974 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300034 9.451088 9.560140 8.541035 7.253108 43 H 7.708953 8.959690 9.316915 8.507566 7.182068 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836398 4.164470 0.000000 34 H 11.984571 5.223723 3.852470 0.000000 35 H 13.308243 6.126479 7.329370 4.260448 0.000000 36 H 8.632010 6.781995 5.425805 4.510810 5.821531 37 H 6.598424 10.681205 7.211787 6.970728 10.070348 38 H 4.576424 12.486610 9.235757 8.839554 11.427245 39 H 2.672291 14.623035 11.574806 11.020947 13.143157 40 H 2.674147 13.303373 11.360112 10.304225 11.102496 41 H 4.593617 10.882887 8.934948 7.896135 8.979048 42 H 10.883983 4.586867 3.829267 4.541592 6.136186 43 H 10.691777 5.131900 2.758223 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607660 2.210948 0.000000 39 H 8.326283 4.658933 2.450558 0.000000 40 H 6.548043 6.333965 4.960918 4.306063 0.000000 41 H 4.115062 4.805247 4.303163 4.959302 2.478216 42 H 2.668476 7.061660 8.473472 10.384602 8.879143 43 H 3.314865 6.033469 7.671605 9.781999 9.039482 41 42 43 41 H 0.000000 42 H 6.513067 0.000000 43 H 6.669565 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167520 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475578943 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3046. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3046. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2482 1735. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000150 0.000000059 0.000000207 2 9 -0.000001517 -0.000000394 0.000000722 3 9 -0.000000486 -0.000000179 -0.000000419 4 8 -0.000000564 -0.000000199 -0.000000026 5 1 -0.000000599 -0.000000161 0.000000269 6 7 -0.000001510 -0.000000561 -0.000000755 7 7 -0.000001245 -0.000000521 -0.000000793 8 7 -0.000000956 -0.000000349 -0.000000689 9 7 0.000000505 0.000000172 0.000000004 10 7 0.000002577 0.000000830 0.000000503 11 6 -0.000001521 -0.000000493 -0.000000820 12 6 -0.000001172 -0.000000351 -0.000000591 13 6 -0.000000590 -0.000000247 -0.000000649 14 6 -0.000000488 -0.000000067 -0.000000193 15 6 -0.000000751 -0.000000325 0.000000016 16 6 -0.000001038 -0.000000253 0.000000284 17 6 -0.000001293 -0.000000359 0.000000435 18 6 -0.000001243 -0.000000381 0.000000297 19 6 -0.000000996 -0.000000246 0.000000035 20 6 -0.000000789 -0.000000262 -0.000000138 21 6 -0.000000128 -0.000000100 -0.000000124 22 6 0.000000221 0.000000107 0.000000086 23 6 0.000000596 0.000000223 0.000000270 24 6 0.000000746 0.000000228 0.000000203 25 6 0.000001193 0.000000388 0.000000281 26 6 0.000001442 0.000000461 0.000000408 27 6 0.000001798 0.000000650 0.000000487 28 6 0.000001890 0.000000605 0.000000409 29 6 0.000001602 0.000000502 0.000000290 30 6 0.000001258 0.000000415 0.000000187 31 6 0.000002273 0.000000725 0.000000416 32 1 -0.000001789 -0.000000637 -0.000000928 33 1 -0.000001025 -0.000000372 -0.000000515 34 1 -0.000001073 -0.000000289 0.000000403 35 1 -0.000001420 -0.000000392 0.000000486 36 1 -0.000000063 -0.000000035 -0.000000239 37 1 0.000000789 0.000000275 0.000000432 38 1 0.000001389 0.000000432 0.000000433 39 1 0.000002015 0.000000667 0.000000557 40 1 0.000001690 0.000000535 0.000000195 41 1 0.000001039 0.000000325 0.000000088 42 1 -0.000000503 -0.000000235 -0.000000785 43 1 -0.000000415 -0.000000191 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002577 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000018 Search for a local minimum. Step number 63 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 63 DE= -3.00D-11 DEPred=-7.01D-12 R= 4.28D+00 Trust test= 4.28D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00064 0.00269 0.00406 0.00510 0.00662 Eigenvalues --- 0.01169 0.01501 0.01577 0.01710 0.01802 Eigenvalues --- 0.01841 0.01863 0.01949 0.02064 0.02077 Eigenvalues --- 0.02090 0.02129 0.02139 0.02144 0.02181 Eigenvalues --- 0.02191 0.02201 0.02210 0.02218 0.02304 Eigenvalues --- 0.02362 0.02412 0.02478 0.02512 0.02527 Eigenvalues --- 0.02637 0.03819 0.04685 0.04949 0.05504 Eigenvalues --- 0.05630 0.06207 0.06715 0.07089 0.07357 Eigenvalues --- 0.07637 0.08495 0.09346 0.11323 0.12729 Eigenvalues --- 0.14903 0.15450 0.15819 0.15879 0.15995 Eigenvalues --- 0.15999 0.16006 0.16033 0.16056 0.16118 Eigenvalues --- 0.16166 0.16269 0.18920 0.21207 0.22067 Eigenvalues --- 0.22680 0.23005 0.23320 0.23759 0.23840 Eigenvalues --- 0.23868 0.23996 0.24237 0.24866 0.25012 Eigenvalues --- 0.25150 0.25522 0.25864 0.26111 0.26647 Eigenvalues --- 0.27559 0.28655 0.32225 0.33690 0.34353 Eigenvalues --- 0.34524 0.34818 0.34982 0.35256 0.35340 Eigenvalues --- 0.35367 0.35391 0.35449 0.35537 0.35827 Eigenvalues --- 0.35873 0.35953 0.36311 0.36864 0.40407 Eigenvalues --- 0.40662 0.40841 0.41205 0.41979 0.42515 Eigenvalues --- 0.43268 0.44344 0.45011 0.45715 0.45995 Eigenvalues --- 0.46670 0.46750 0.47024 0.47639 0.48938 Eigenvalues --- 0.49877 0.51044 0.51718 0.52452 0.52696 Eigenvalues --- 0.54008 0.54465 0.54561 0.55879 0.57342 Eigenvalues --- 0.60028 0.66277 1.26850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-5.02802762D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.35591511D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 -0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 -0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 -0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 -0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 -0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 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2.04214 A45 2.01302 -0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 -0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 -0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 -0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00000 -0.00000 3.13751 D5 -2.86446 -0.00000 0.00000 -0.00001 -0.00001 -2.86447 D6 -0.76025 0.00000 0.00000 -0.00001 -0.00001 -0.76026 D7 1.31340 -0.00000 0.00000 -0.00000 -0.00000 1.31340 D8 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0.00000 0.00000 0.00000 0.00912 D27 -3.08017 0.00000 0.00000 0.00001 0.00001 -3.08016 D28 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00794 D29 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D30 1.14861 -0.00000 0.00000 -0.00000 -0.00000 1.14861 D31 -0.97064 -0.00000 0.00000 -0.00000 -0.00000 -0.97064 D32 -3.01505 -0.00000 0.00000 -0.00000 -0.00000 -3.01505 D33 -3.04476 0.00000 0.00000 -0.00000 -0.00000 -3.04476 D34 1.11917 0.00000 0.00000 -0.00000 -0.00000 1.11917 D35 -0.92523 -0.00000 0.00000 -0.00000 -0.00000 -0.92524 D36 -0.95396 0.00000 0.00000 -0.00000 -0.00000 -0.95396 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16557 -0.00000 0.00000 -0.00000 -0.00000 1.16557 D39 -0.04179 0.00000 0.00000 -0.00000 -0.00000 -0.04179 D40 -3.12766 0.00000 0.00000 -0.00000 -0.00000 -3.12766 D41 2.00511 -0.00000 0.00000 -0.00001 -0.00001 2.00510 D42 -1.08076 -0.00000 0.00000 -0.00000 -0.00000 -1.08077 D43 -2.17969 0.00000 0.00000 -0.00001 -0.00001 -2.17969 D44 1.01763 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0.00000 -3.13896 D63 -3.10807 0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08496 0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 -0.00000 0.00000 -0.00000 -0.00000 0.08436 D66 -3.00578 0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 -0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00001 -0.00001 0.08269 D72 -3.11815 -0.00000 0.00000 -0.00001 -0.00001 -3.11816 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 0.00000 0.00000 0.00000 0.00000 3.13500 D77 -3.13213 -0.00000 0.00000 0.00001 0.00001 -3.13212 D78 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00026 D79 -3.09284 0.00000 0.00000 0.00007 0.00007 -3.09277 D80 0.04956 0.00000 0.00000 0.00006 0.00006 0.04963 D81 0.05903 0.00000 0.00000 0.00007 0.00007 0.05909 D82 -3.08175 0.00000 0.00000 0.00007 0.00007 -3.08169 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-6.464623D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200585 5.357298 7.722653 2 9 0 -0.349897 7.417971 1.469578 3 9 0 2.952301 10.149498 4.814119 4 8 0 2.729718 5.925651 5.047757 5 1 0 1.785106 5.732444 4.980042 6 7 0 5.158139 6.088266 1.631995 7 7 0 4.906027 8.150103 2.525600 8 7 0 4.745839 7.199210 3.471122 9 7 0 1.882663 7.727847 8.746253 10 7 0 -0.105207 9.146639 15.942561 11 6 0 5.151711 7.433649 1.444605 12 6 0 4.894481 5.980057 2.920990 13 6 0 4.414062 7.548994 4.828434 14 6 0 2.914203 7.317105 5.135080 15 6 0 2.014233 8.094538 4.123081 16 6 0 1.193728 7.391124 3.236034 17 6 0 0.433847 8.105598 2.322561 18 6 0 0.417252 9.501120 2.306383 19 6 0 1.256615 10.199074 3.160020 20 6 0 2.045126 9.486329 4.023913 21 6 0 2.562515 7.842271 6.470883 22 6 0 2.206035 7.121810 7.593363 23 6 0 1.769399 5.504775 9.340493 24 6 0 1.643073 6.851462 9.725531 25 6 0 1.270719 7.321067 11.068400 26 6 0 1.070158 6.427767 12.128700 27 6 0 0.716210 6.893108 13.384936 28 6 0 0.558549 8.268828 13.596126 29 6 0 0.758811 9.171477 12.542722 30 6 0 1.112009 8.695791 11.291380 31 6 0 0.192548 8.752915 14.890571 32 1 0 5.339655 7.900366 0.486943 33 1 0 4.803673 5.067481 3.491989 34 1 0 1.168351 6.308377 3.198576 35 1 0 -0.298548 9.996225 1.649576 36 1 0 2.576502 8.920323 6.595970 37 1 0 1.619083 4.621718 9.947161 38 1 0 1.191709 5.359524 11.987084 39 1 0 0.562663 6.197426 14.202363 40 1 0 0.636366 10.235960 12.710052 41 1 0 1.268309 9.385563 10.469732 42 1 0 4.667997 8.597177 4.970545 43 1 0 4.998684 6.932075 5.515119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060615 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785333 4.951203 4.236155 0.000000 5 H 2.799156 4.441013 4.571678 0.966543 0.000000 6 N 6.810107 5.668594 5.611171 4.194175 4.765856 7 N 6.490650 5.410723 3.612748 4.005719 4.648603 8 N 5.286442 5.479101 3.704675 2.858754 3.632379 9 N 2.601601 7.617765 4.740274 4.200510 4.263273 10 N 9.340377 14.577907 11.584312 11.709326 11.636444 11 C 7.241151 5.501687 4.854572 4.595956 5.169859 12 C 5.540837 5.628294 4.973956 3.035176 3.737542 13 C 4.252001 5.830470 2.983215 2.349544 3.199101 14 C 3.323496 4.909218 2.850775 1.406344 1.951934 15 C 4.525939 3.617725 2.362279 2.463943 2.523167 16 C 5.027918 2.346032 3.632018 2.790916 2.478409 17 C 6.311538 1.347095 4.089987 4.177306 3.810508 18 C 7.048937 2.372398 3.624307 5.064248 4.818963 19 C 6.719485 3.629464 2.369356 4.898543 4.852068 20 C 5.545606 4.066800 1.373748 3.767672 3.882454 21 C 2.805888 5.803035 2.867071 2.393048 2.697840 22 C 1.769251 6.642382 4.177080 2.860970 2.989476 23 C 1.680796 8.372756 6.592478 4.418929 4.366419 24 C 2.560246 8.511969 6.059132 4.890756 4.877709 25 C 3.989368 9.735151 7.067090 6.350119 6.313194 26 C 4.673009 10.798794 8.420026 7.290132 7.217891 27 C 6.051737 11.974466 9.437324 8.631266 8.551721 28 C 6.758030 12.190258 9.294655 9.125737 9.065020 29 C 6.313456 11.265812 8.093159 8.402045 8.371043 30 C 5.006630 10.011882 6.888748 7.019508 7.004818 31 C 8.181776 13.498125 10.540472 10.550433 10.482274 32 H 8.287126 5.793899 5.429779 5.613581 6.125572 33 H 4.975800 6.014502 5.567989 2.730963 3.430484 34 H 4.736806 2.554547 4.532843 2.450268 1.971219 35 H 8.040372 2.585040 4.539366 6.106358 5.797711 36 H 3.755778 6.091039 2.197064 3.374685 3.660615 37 H 2.414054 9.141407 7.660413 5.190174 5.092499 38 H 4.382146 10.827358 8.803122 7.130234 7.042005 39 H 6.736114 12.823661 10.462713 9.411525 9.314600 40 H 7.149983 11.630220 8.229021 9.037237 9.019662 41 H 4.964121 9.353758 5.950243 6.595796 6.614307 42 H 4.915185 6.231095 2.319005 3.301506 4.064216 43 H 3.896472 6.723824 3.876969 2.525772 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001852 6.929326 6.025300 0.000000 10 N 15.551487 14.356893 13.522644 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005454 15.516451 12 C 1.320126 2.205802 1.345761 6.786715 14.303336 13 C 3.592297 2.430310 1.440389 4.667898 12.103721 14 C 4.337844 3.386832 2.477406 3.778010 11.369506 15 C 4.484951 3.304165 2.947598 4.639557 12.054005 16 C 4.470675 3.855116 3.565050 5.563319 12.892823 17 C 5.183188 4.477007 4.553460 6.595876 13.670360 18 C 5.880339 4.692803 5.039055 6.838410 13.650786 19 C 5.869880 4.233081 4.612011 6.140431 12.897888 20 C 5.192202 3.495025 3.581947 5.041741 12.115836 21 C 5.764428 4.599138 3.765501 2.377520 9.926268 22 C 6.732090 5.833486 4.842464 1.342015 8.896678 23 C 8.440673 7.954807 6.795573 2.303909 7.769467 24 C 8.856832 8.010764 6.990401 1.335829 6.853888 25 C 10.279960 9.321062 8.355234 2.435634 5.383616 26 C 11.269768 10.483314 9.437129 3.713667 4.829004 27 C 12.590081 11.707254 10.705854 4.855387 3.506361 28 C 13.001981 11.894167 11.008777 5.056403 2.591694 29 C 12.161588 10.889690 10.103472 4.214296 3.507998 30 C 10.792316 9.567197 8.752195 2.829929 4.828908 31 C 14.406501 13.246614 12.391540 6.454448 1.162050 32 H 2.151231 2.099172 3.122429 8.955264 16.433984 33 H 2.151099 3.232173 2.132615 6.573974 13.991189 34 H 4.291973 4.220790 3.696793 5.770776 13.118187 35 H 6.711772 5.591349 6.048732 7.763121 14.319518 36 H 6.271079 4.752666 4.175275 2.554825 9.726332 37 H 9.155198 8.850597 7.639315 3.340612 7.706680 38 H 11.112673 10.540549 9.409457 4.073003 5.627613 39 H 13.384486 12.610494 11.561231 5.818395 3.488867 40 H 12.663851 11.238499 10.557814 4.853410 3.490797 41 H 10.203360 8.824319 8.115042 2.468975 5.647608 42 H 4.204853 2.496856 2.051497 4.771770 11.977918 43 H 3.976944 3.229458 2.076828 4.558845 11.818864 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317364 3.257513 1.548347 0.000000 15 C 4.177891 3.769865 2.560140 1.561567 0.000000 16 C 4.344727 3.973151 3.595998 2.563569 1.398167 17 C 4.845674 4.977278 4.736171 3.831990 2.395749 18 C 5.237576 5.728980 5.113319 4.359612 2.798074 19 C 5.075628 5.575958 4.447021 3.867066 2.435270 20 C 4.529592 4.650722 3.164235 2.587571 1.395662 21 C 5.668720 4.637634 2.492364 1.477787 2.424134 22 C 6.825062 5.510209 3.564084 2.565696 3.609133 23 C 8.803728 7.155560 5.615313 4.720235 5.829940 24 C 9.012392 7.591625 5.669787 4.785900 5.750690 25 C 10.377486 9.017219 6.990689 6.156732 7.027697 26 C 11.481323 9.980372 8.107572 7.287122 8.231606 27 C 12.749014 11.304237 9.344411 8.548162 9.429224 28 C 13.017455 11.747225 9.604976 8.834262 9.585821 29 C 12.061750 10.948363 8.689278 7.934581 8.580573 30 C 10.717798 9.578399 7.347678 6.561152 7.249829 31 C 14.391934 13.155522 10.978033 10.229299 10.940330 32 H 1.081787 3.132148 4.452946 5.275242 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495532 3.750852 3.837995 2.795636 2.181879 35 H 6.026121 6.686827 6.188923 5.445016 3.883761 36 H 5.947980 5.246300 2.895056 2.195119 2.667066 37 H 9.627038 7.870221 6.525505 5.665560 6.792387 38 H 11.451091 9.812728 8.150068 7.331376 8.366564 39 H 13.614257 12.086408 10.224018 9.433930 10.358475 40 H 12.455986 11.492170 9.143887 8.431397 8.956577 41 H 10.017171 9.040470 6.715132 5.953655 6.519443 42 H 3.744333 3.331859 1.087827 2.177487 2.830778 43 H 4.104153 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541378 4.670026 4.969607 4.268689 2.993039 22 C 4.481474 5.647109 6.067373 5.479550 4.284602 23 C 6.415148 7.602589 8.202303 7.778022 6.647919 24 C 6.527382 7.605199 7.972897 7.379823 6.293856 25 C 7.833057 8.820745 9.069398 8.415794 7.410321 26 C 8.945548 9.968971 10.312599 9.731122 8.717393 27 C 10.172328 11.132206 11.385317 10.759663 9.804059 28 C 10.416588 11.275437 11.357676 10.636045 9.763170 29 C 9.485423 10.280729 10.247339 9.451923 8.621128 30 C 8.160725 9.013765 9.047730 8.270416 7.369650 31 C 11.776462 12.586982 12.608413 11.867157 11.047814 32 H 5.000553 5.241999 5.486604 5.394498 5.087176 33 H 4.300759 5.449137 6.348505 6.247004 5.236291 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395629 2.136301 1.090364 2.177412 3.374948 36 H 3.942039 4.849409 4.837379 3.896543 2.686671 37 H 7.272534 8.466211 9.145187 8.792244 7.676641 38 H 8.983778 10.075628 10.557868 10.066901 9.009491 39 H 11.049141 12.032764 12.347059 11.765546 10.798862 40 H 9.907610 10.605632 10.431889 9.570223 8.831509 41 H 7.503981 8.289212 8.208406 7.354851 6.493242 42 H 4.066157 5.018116 5.097421 4.181100 2.926800 43 H 4.458995 5.692742 6.155119 5.497530 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380616 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019871 4.726648 3.019098 2.506586 1.400873 27 C 7.218995 5.984497 4.403885 3.775190 2.420118 28 C 7.413968 6.329536 5.216949 4.262232 2.791923 29 C 6.472045 5.549031 4.971948 3.755124 2.420680 30 C 5.105846 4.165290 3.797461 2.476987 1.401704 31 C 8.794155 7.743634 6.621196 5.691852 4.221567 32 H 6.597228 7.805570 9.842303 10.005819 11.351610 33 H 4.647156 5.271552 6.603260 7.213114 8.658084 34 H 3.873566 4.588313 6.223357 6.566692 7.935373 35 H 6.005847 7.061431 9.143290 8.881469 9.916316 36 H 1.085375 2.089661 4.455310 3.865957 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943641 38 H 6.202549 4.841415 2.712797 2.746676 2.167458 39 H 8.153570 6.872702 5.057050 4.651566 3.403768 40 H 6.954640 6.192115 5.917922 4.623381 3.405000 41 H 4.477445 3.778546 4.072688 2.667574 2.149546 42 H 2.693317 3.888076 6.087797 5.899795 7.096041 43 H 2.770715 3.486257 5.205666 5.384626 6.699849 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487100 13.738596 13.958704 12.959230 11.629340 33 H 9.506960 10.858668 11.417674 10.729373 9.360743 34 H 8.931462 10.213142 10.598315 9.781520 8.437796 35 H 11.154340 12.181041 12.101181 10.975375 9.830829 36 H 6.252441 7.325323 7.314285 6.223419 4.923620 37 H 2.884831 4.218139 5.266982 5.308231 4.319968 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145392 1.084122 42 H 8.299999 9.451056 9.560127 8.541043 7.253119 43 H 7.708898 8.959639 9.316887 8.507564 7.182070 31 32 33 34 35 31 C 0.000000 32 H 15.319400 0.000000 33 H 12.836376 4.164470 0.000000 34 H 11.984603 5.223711 3.852464 0.000000 35 H 13.308304 6.126473 7.329370 4.260449 0.000000 36 H 8.632014 6.782000 5.425806 4.510813 5.821537 37 H 6.598416 10.681193 7.211765 6.970751 10.070380 38 H 4.576424 12.486575 9.235703 8.839612 11.427333 39 H 2.672291 14.623009 11.574759 11.021002 13.143250 40 H 2.674147 13.303394 11.360118 10.304226 11.102507 41 H 4.593617 10.882911 8.934961 7.896124 8.979037 42 H 10.883970 4.586867 3.829267 4.541586 6.136183 43 H 10.691749 5.131900 2.758223 4.519604 7.238239 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607651 2.210949 0.000000 39 H 8.326279 4.658930 2.450559 0.000000 40 H 6.548055 6.333957 4.960919 4.306063 0.000000 41 H 4.115077 4.805241 4.303163 4.959302 2.478216 42 H 2.668479 7.061647 8.473417 10.384557 8.879168 43 H 3.314865 6.033444 7.671526 9.781932 9.039498 41 42 43 41 H 0.000000 42 H 6.513102 0.000000 43 H 6.669595 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585081 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6471491141 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000066 0.000037 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2839 1371. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2357 1840. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000196 0.000000093 0.000000158 2 9 -0.000001534 -0.000000402 0.000000710 3 9 -0.000000552 -0.000000240 -0.000000475 4 8 -0.000000526 -0.000000151 -0.000000033 5 1 -0.000000621 -0.000000156 0.000000266 6 7 -0.000001487 -0.000000477 -0.000000708 7 7 -0.000001209 -0.000000404 -0.000000841 8 7 -0.000000961 -0.000000366 -0.000000718 9 7 0.000000551 0.000000185 0.000000060 10 7 0.000002576 0.000000829 0.000000486 11 6 -0.000001569 -0.000000589 -0.000000824 12 6 -0.000001186 -0.000000441 -0.000000617 13 6 -0.000000623 -0.000000245 -0.000000595 14 6 -0.000000477 -0.000000216 -0.000000208 15 6 -0.000000752 -0.000000224 0.000000060 16 6 -0.000001033 -0.000000316 0.000000285 17 6 -0.000001259 -0.000000317 0.000000446 18 6 -0.000001209 -0.000000323 0.000000359 19 6 -0.000001006 -0.000000379 0.000000011 20 6 -0.000000742 -0.000000167 -0.000000115 21 6 -0.000000112 0.000000016 -0.000000235 22 6 0.000000118 -0.000000005 0.000000061 23 6 0.000000670 0.000000201 0.000000272 24 6 0.000000783 0.000000244 0.000000292 25 6 0.000001130 0.000000410 0.000000239 26 6 0.000001417 0.000000478 0.000000420 27 6 0.000001783 0.000000595 0.000000453 28 6 0.000001898 0.000000603 0.000000385 29 6 0.000001643 0.000000507 0.000000266 30 6 0.000001267 0.000000383 0.000000193 31 6 0.000002259 0.000000744 0.000000487 32 1 -0.000001796 -0.000000633 -0.000000911 33 1 -0.000001027 -0.000000367 -0.000000526 34 1 -0.000001087 -0.000000300 0.000000372 35 1 -0.000001424 -0.000000384 0.000000495 36 1 -0.000000048 -0.000000025 -0.000000210 37 1 0.000000754 0.000000263 0.000000393 38 1 0.000001341 0.000000471 0.000000483 39 1 0.000002001 0.000000659 0.000000572 40 1 0.000001704 0.000000543 0.000000204 41 1 0.000001056 0.000000333 0.000000103 42 1 -0.000000516 -0.000000221 -0.000000787 43 1 -0.000000390 -0.000000206 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002576 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000026 Search for a local minimum. Step number 64 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 64 DE= -3.64D-12 DEPred=-6.46D-12 R= 5.63D-01 Trust test= 5.63D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 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 --- 0.00065 0.00277 0.00404 0.00511 0.00664 Eigenvalues --- 0.01170 0.01506 0.01576 0.01711 0.01802 Eigenvalues --- 0.01828 0.01867 0.01941 0.02065 0.02077 Eigenvalues --- 0.02091 0.02129 0.02139 0.02144 0.02181 Eigenvalues --- 0.02191 0.02201 0.02210 0.02218 0.02312 Eigenvalues --- 0.02362 0.02413 0.02475 0.02511 0.02526 Eigenvalues --- 0.02648 0.03817 0.04681 0.04945 0.05501 Eigenvalues --- 0.05634 0.06208 0.06714 0.07099 0.07353 Eigenvalues --- 0.07632 0.08495 0.09341 0.11325 0.12732 Eigenvalues --- 0.14945 0.15452 0.15812 0.15879 0.15994 Eigenvalues --- 0.16000 0.16005 0.16032 0.16057 0.16117 Eigenvalues --- 0.16168 0.16257 0.18908 0.21162 0.22068 Eigenvalues --- 0.22685 0.23006 0.23327 0.23758 0.23820 Eigenvalues --- 0.23864 0.24002 0.24236 0.24865 0.25011 Eigenvalues --- 0.25145 0.25529 0.25865 0.26145 0.26660 Eigenvalues --- 0.27572 0.28653 0.32226 0.33738 0.34352 Eigenvalues --- 0.34502 0.34808 0.34982 0.35254 0.35340 Eigenvalues --- 0.35367 0.35390 0.35449 0.35538 0.35828 Eigenvalues --- 0.35870 0.35958 0.36261 0.36822 0.40413 Eigenvalues --- 0.40656 0.40839 0.41208 0.41984 0.42516 Eigenvalues --- 0.43269 0.44381 0.45028 0.45712 0.45985 Eigenvalues --- 0.46671 0.46755 0.47014 0.47646 0.48954 Eigenvalues --- 0.49899 0.51068 0.51717 0.52473 0.52697 Eigenvalues --- 0.53993 0.54466 0.54559 0.55871 0.57348 Eigenvalues --- 0.60029 0.66307 1.26848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.45635471D-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: 0.34834 0.65166 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 0.00000 3.17624 R3 2.54564 0.00000 -0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 -0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.65761 -0.00000 -0.00000 0.00000 -0.00000 2.65761 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 0.00000 2.49431 R11 2.54312 0.00000 -0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 -0.00000 0.00000 2.72194 R13 2.53604 0.00000 -0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 -0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 -0.00000 0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 0.00000 2.95093 R22 2.79261 0.00000 -0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 -0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 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0.00000 0.07026 D59 3.13785 0.00000 -0.00000 -0.00000 -0.00000 3.13785 D60 -0.05385 -0.00000 -0.00000 -0.00000 -0.00000 -0.05385 D61 0.05274 -0.00000 0.00000 -0.00000 -0.00000 0.05274 D62 -3.13896 -0.00000 -0.00000 -0.00000 -0.00000 -3.13896 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08436 0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 -0.00000 -0.00000 0.00000 -0.00000 -0.03646 D68 3.05114 -0.00000 -0.00000 -0.00000 -0.00000 3.05114 D69 3.06302 0.00000 -0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 -0.00000 -0.00000 -0.00000 -0.00000 -0.04059 D71 0.08269 -0.00000 0.00000 0.00000 0.00001 0.08270 D72 -3.11816 0.00000 0.00001 0.00000 0.00001 -3.11815 D73 -3.06582 -0.00000 0.00000 -0.00000 0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D76 3.13500 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.312710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200606 5.357296 7.722657 2 9 0 -0.349916 7.417952 1.469610 3 9 0 2.952302 10.149495 4.814116 4 8 0 2.729741 5.925648 5.047759 5 1 0 1.785130 5.732435 4.980047 6 7 0 5.158138 6.088281 1.631980 7 7 0 4.906019 8.150115 2.525589 8 7 0 4.745843 7.199220 3.471111 9 7 0 1.882675 7.727844 8.746253 10 7 0 -0.105231 9.146648 15.942548 11 6 0 5.151700 7.433663 1.444591 12 6 0 4.894489 5.980069 2.920977 13 6 0 4.414073 7.549001 4.828426 14 6 0 2.914219 7.317102 5.135081 15 6 0 2.014236 8.094531 4.123090 16 6 0 1.193725 7.391112 3.236051 17 6 0 0.433833 8.105582 2.322584 18 6 0 0.417230 9.501105 2.306407 19 6 0 1.256599 10.199062 3.160035 20 6 0 2.045121 9.486322 4.023920 21 6 0 2.562532 7.842268 6.470885 22 6 0 2.206053 7.121808 7.593365 23 6 0 1.769413 5.504773 9.340495 24 6 0 1.643082 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070105 6.427766 12.128687 27 6 0 0.716151 6.893109 13.384920 28 6 0 0.558537 8.268833 13.596118 29 6 0 0.758853 9.171484 12.542726 30 6 0 1.112056 8.695795 11.291387 31 6 0 0.192530 8.752923 14.890560 32 1 0 5.339634 7.900383 0.486929 33 1 0 4.803691 5.067492 3.491976 34 1 0 1.168352 6.308365 3.198594 35 1 0 -0.298579 9.996206 1.649607 36 1 0 2.576518 8.920320 6.595971 37 1 0 1.619099 4.621715 9.947163 38 1 0 1.191615 5.359519 11.987063 39 1 0 0.562561 6.197426 14.202337 40 1 0 0.636444 10.235969 12.710062 41 1 0 1.268397 9.385568 10.469748 42 1 0 4.668004 8.597185 4.970536 43 1 0 4.998703 6.932084 5.515106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060600 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441009 4.571678 0.966543 0.000000 6 N 6.810116 5.668602 5.611164 4.194175 4.765853 7 N 6.490656 5.410731 3.612740 4.005719 4.648600 8 N 5.286451 5.479107 3.704669 2.858754 3.632378 9 N 2.601601 7.617745 4.740274 4.200511 4.263272 10 N 9.340379 14.577867 11.584309 11.709327 11.636440 11 C 7.241158 5.501696 4.854564 4.595956 5.169857 12 C 5.540847 5.628300 4.973950 3.035177 3.737540 13 C 4.252009 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617725 2.362279 2.463943 2.523165 16 C 5.027907 2.346032 3.632018 2.790917 2.478405 17 C 6.311526 1.347095 4.089987 4.177306 3.810504 18 C 7.048926 2.372398 3.624307 5.064249 4.818960 19 C 6.719477 3.629464 2.369356 4.898543 4.852067 20 C 5.545601 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803030 2.867072 2.393048 2.697841 22 C 1.769251 6.642368 4.177081 2.860971 2.989476 23 C 1.680796 8.372732 6.592479 4.418930 4.366416 24 C 2.560246 8.511944 6.059133 4.890757 4.877706 25 C 3.989369 9.735121 7.067090 6.350120 6.313191 26 C 4.673011 10.798743 8.420028 7.290133 7.217880 27 C 6.051739 11.974413 9.437325 8.631267 8.551711 28 C 6.758031 12.190221 9.294653 9.125738 9.065017 29 C 6.313457 11.265795 8.093154 8.402046 8.371046 30 C 5.006630 10.011871 6.888744 7.019509 7.004823 31 C 8.181777 13.498085 10.540469 10.550434 10.482271 32 H 8.287132 5.793909 5.429770 5.613581 6.125570 33 H 4.975812 6.014507 5.567985 2.730964 3.430483 34 H 4.736796 2.554546 4.532843 2.450270 1.971214 35 H 8.040358 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091035 2.197065 3.374685 3.660617 37 H 2.414053 9.141382 7.660414 5.190175 5.092495 38 H 4.382148 10.827294 8.803128 7.130236 7.041988 39 H 6.736116 12.823597 10.462715 9.411526 9.314587 40 H 7.149983 11.630215 8.229012 9.037237 9.019669 41 H 4.964121 9.353766 5.950235 6.595797 6.614319 42 H 4.915191 6.231100 2.319001 3.301506 4.064215 43 H 3.896485 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025305 0.000000 10 N 15.551495 14.356897 13.522652 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786721 14.303347 13 C 3.592297 2.430310 1.440389 4.667905 12.103731 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484951 3.304165 2.947598 4.639549 12.053991 16 C 4.470680 3.855122 3.565055 5.563305 12.892798 17 C 5.183194 4.477012 4.553465 6.595859 13.670326 18 C 5.880342 4.692807 5.039058 6.838392 13.650749 19 C 5.869879 4.233080 4.612011 6.140418 12.897860 20 C 5.192199 3.495022 3.581945 5.041733 12.115820 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833489 4.842469 1.342015 8.896677 23 C 8.440683 7.954815 6.795583 2.303909 7.769469 24 C 8.856841 8.010770 6.990410 1.335829 6.853888 25 C 10.279969 9.321068 8.355243 2.435634 5.383617 26 C 11.269787 10.483330 9.437150 3.713668 4.829004 27 C 12.590099 11.707268 10.705873 4.855388 3.506361 28 C 13.001990 11.894172 11.008786 5.056402 2.591694 29 C 12.161588 10.889684 10.103470 4.214294 3.507998 30 C 10.792314 9.567190 8.752191 2.829927 4.828908 31 C 14.406510 13.246618 12.391548 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573982 13.991204 34 H 4.291982 4.220797 3.696800 5.770763 13.118164 35 H 6.711777 5.591354 6.048736 7.763100 14.319473 36 H 6.271077 4.752663 4.175273 2.554824 9.726330 37 H 9.155210 8.850605 7.639326 3.340612 7.706684 38 H 11.112701 10.540575 9.409488 4.073006 5.627612 39 H 13.384510 12.610514 11.561256 5.818396 3.488867 40 H 12.663843 11.238485 10.557804 4.853407 3.490797 41 H 10.203348 8.824302 8.115027 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771776 11.977926 43 H 3.976944 3.229458 2.076828 4.558857 11.818883 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769865 2.560141 1.561567 0.000000 16 C 4.344732 3.973156 3.596001 2.563570 1.398167 17 C 4.845680 4.977282 4.736173 3.831991 2.395749 18 C 5.237580 5.728982 5.113320 4.359612 2.798074 19 C 5.075627 5.575957 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492365 1.477787 2.424131 22 C 6.825065 5.510215 3.564090 2.565697 3.609127 23 C 8.803737 7.155572 5.615324 4.720236 5.829932 24 C 9.012398 7.591635 5.669797 4.785901 5.750681 25 C 10.377491 9.017230 6.990699 6.156732 7.027686 26 C 11.481339 9.980394 8.107595 7.287125 8.231590 27 C 12.749029 11.304258 9.344432 8.548164 9.429207 28 C 13.017460 11.747236 9.604986 8.834262 9.585808 29 C 12.061746 10.948363 8.689276 7.934578 8.580564 30 C 10.717792 9.578399 7.347674 6.561149 7.249823 31 C 14.391938 13.155533 10.978042 10.229298 10.940316 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495540 3.750860 3.837999 2.795637 2.181880 35 H 6.026126 6.686830 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627047 7.870234 6.525515 5.665560 6.792379 38 H 11.451116 9.812760 8.150101 7.331381 8.366545 39 H 13.614277 12.086435 10.224046 9.433933 10.358455 40 H 12.455974 11.492163 9.143876 8.431392 8.956571 41 H 10.017156 9.040459 6.715115 5.953650 6.519442 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541373 4.670021 4.969602 4.268685 2.993037 22 C 4.481463 5.647097 6.067361 5.479542 4.284597 23 C 6.415133 7.602569 8.202284 7.778009 6.647911 24 C 6.527365 7.605178 7.972875 7.379807 6.293847 25 C 7.833038 8.820720 9.069371 8.415774 7.410310 26 C 8.945517 9.968929 10.312558 9.731093 8.717377 27 C 10.172297 11.132164 11.385274 10.759632 9.804042 28 C 10.416566 11.275406 11.357643 10.636020 9.763155 29 C 9.485411 10.280714 10.247321 9.451908 8.621117 30 C 8.160717 9.013754 9.047717 8.270405 7.369642 31 C 11.776438 12.586950 12.608378 11.867131 11.047798 32 H 5.000559 5.242005 5.486608 5.394497 5.087172 33 H 4.300763 5.449140 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837375 3.896541 2.686669 37 H 7.272518 8.466190 9.145167 8.792230 7.676634 38 H 8.983740 10.075577 10.557818 10.066868 9.009474 39 H 11.049103 12.032712 12.347007 11.765510 10.798843 40 H 9.907606 10.605626 10.431880 9.570213 8.831501 41 H 7.503985 8.289218 8.208409 7.354850 6.493239 42 H 4.066160 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221567 32 H 6.597227 7.805571 9.842309 10.005824 11.351614 33 H 4.647158 5.271559 6.603274 7.213127 8.658098 34 H 3.873563 4.588303 6.223342 6.566676 7.935355 35 H 6.005841 7.061417 9.143267 8.881443 9.916284 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202554 4.841418 2.712798 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477440 3.778543 4.072690 2.667574 2.149547 42 H 2.693317 3.888081 6.087806 5.899804 7.096050 43 H 2.770718 3.486267 5.205683 5.384643 6.699867 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487113 13.738608 13.958706 12.959224 11.629334 33 H 9.506986 10.858692 11.417689 10.729377 9.360746 34 H 8.931431 10.213112 10.598294 9.781510 8.437789 35 H 11.154289 12.180988 12.101141 10.975352 9.830813 36 H 6.252443 7.325324 7.314283 6.223413 4.923615 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300022 9.451078 9.560136 8.541038 7.253112 43 H 7.708935 8.959673 9.316906 8.507566 7.182070 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836391 4.164470 0.000000 34 H 11.984581 5.223719 3.852470 0.000000 35 H 13.308260 6.126479 7.329373 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821532 37 H 6.598421 10.681201 7.211780 6.970735 10.070356 38 H 4.576424 12.486598 9.235739 8.839572 11.427272 39 H 2.672291 14.623026 11.574790 11.020964 13.143185 40 H 2.674147 13.303381 11.360115 10.304224 11.102496 41 H 4.593617 10.882896 8.934953 7.896130 8.979041 42 H 10.883979 4.586868 3.829267 4.541590 6.136186 43 H 10.691768 5.131900 2.758222 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607656 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548047 6.333962 4.960918 4.306063 0.000000 41 H 4.115067 4.805245 4.303163 4.959302 2.478216 42 H 2.668477 7.061656 8.473453 10.384587 8.879152 43 H 3.314865 6.033461 7.671578 9.781977 9.039489 41 42 43 41 H 0.000000 42 H 6.513079 0.000000 43 H 6.669576 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474241813 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000043 -0.000024 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2658. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 941 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2658. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2988 859. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000173 0.000000066 0.000000171 2 9 -0.000001529 -0.000000402 0.000000720 3 9 -0.000000537 -0.000000209 -0.000000449 4 8 -0.000000567 -0.000000185 -0.000000020 5 1 -0.000000576 -0.000000146 0.000000266 6 7 -0.000001524 -0.000000526 -0.000000673 7 7 -0.000001208 -0.000000397 -0.000000850 8 7 -0.000000977 -0.000000382 -0.000000683 9 7 0.000000522 0.000000151 0.000000085 10 7 0.000002573 0.000000835 0.000000513 11 6 -0.000001538 -0.000000553 -0.000000819 12 6 -0.000001151 -0.000000453 -0.000000666 13 6 -0.000000595 -0.000000228 -0.000000602 14 6 -0.000000517 -0.000000193 -0.000000166 15 6 -0.000000768 -0.000000204 -0.000000010 16 6 -0.000001040 -0.000000290 0.000000284 17 6 -0.000001279 -0.000000354 0.000000439 18 6 -0.000001248 -0.000000360 0.000000322 19 6 -0.000000969 -0.000000293 0.000000047 20 6 -0.000000747 -0.000000242 -0.000000124 21 6 -0.000000118 -0.000000047 -0.000000125 22 6 0.000000182 0.000000074 -0.000000006 23 6 0.000000629 0.000000230 0.000000307 24 6 0.000000768 0.000000256 0.000000219 25 6 0.000001156 0.000000367 0.000000272 26 6 0.000001441 0.000000479 0.000000392 27 6 0.000001809 0.000000577 0.000000457 28 6 0.000001892 0.000000628 0.000000387 29 6 0.000001616 0.000000523 0.000000251 30 6 0.000001252 0.000000394 0.000000204 31 6 0.000002267 0.000000734 0.000000454 32 1 -0.000001794 -0.000000629 -0.000000914 33 1 -0.000001024 -0.000000350 -0.000000526 34 1 -0.000001073 -0.000000298 0.000000388 35 1 -0.000001415 -0.000000385 0.000000479 36 1 -0.000000053 -0.000000043 -0.000000230 37 1 0.000000775 0.000000278 0.000000402 38 1 0.000001370 0.000000468 0.000000468 39 1 0.000002013 0.000000663 0.000000576 40 1 0.000001692 0.000000533 0.000000201 41 1 0.000001041 0.000000329 0.000000095 42 1 -0.000000517 -0.000000225 -0.000000793 43 1 -0.000000407 -0.000000193 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002573 RMS 0.000000790 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 0.000000009 Search for a local minimum. Step number 65 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 65 DE= -1.77D-11 DEPred=-1.31D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 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 --- 0.00063 0.00269 0.00404 0.00510 0.00665 Eigenvalues --- 0.01171 0.01502 0.01577 0.01710 0.01802 Eigenvalues --- 0.01839 0.01862 0.01956 0.02066 0.02077 Eigenvalues --- 0.02091 0.02129 0.02139 0.02144 0.02181 Eigenvalues --- 0.02191 0.02201 0.02210 0.02219 0.02307 Eigenvalues --- 0.02363 0.02413 0.02480 0.02512 0.02529 Eigenvalues --- 0.02649 0.03819 0.04690 0.04951 0.05503 Eigenvalues --- 0.05643 0.06206 0.06716 0.07083 0.07364 Eigenvalues --- 0.07634 0.08495 0.09349 0.11300 0.12726 Eigenvalues --- 0.14881 0.15448 0.15827 0.15877 0.15995 Eigenvalues --- 0.15999 0.16005 0.16033 0.16057 0.16119 Eigenvalues --- 0.16168 0.16271 0.18929 0.21214 0.22067 Eigenvalues --- 0.22685 0.23007 0.23314 0.23762 0.23833 Eigenvalues --- 0.23877 0.24005 0.24242 0.24869 0.25014 Eigenvalues --- 0.25153 0.25531 0.25865 0.26148 0.26652 Eigenvalues --- 0.27570 0.28642 0.32226 0.33641 0.34354 Eigenvalues --- 0.34512 0.34816 0.34981 0.35258 0.35340 Eigenvalues --- 0.35367 0.35390 0.35449 0.35537 0.35828 Eigenvalues --- 0.35874 0.35945 0.36294 0.36850 0.40429 Eigenvalues --- 0.40672 0.40826 0.41206 0.41983 0.42516 Eigenvalues --- 0.43280 0.44311 0.44997 0.45712 0.45990 Eigenvalues --- 0.46670 0.46758 0.47028 0.47660 0.48940 Eigenvalues --- 0.49900 0.51004 0.51727 0.52481 0.52693 Eigenvalues --- 0.54015 0.54465 0.54583 0.55846 0.57333 Eigenvalues --- 0.60034 0.66240 1.26834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.60245755D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.75087 0.24913 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 0.00000 3.34340 R2 3.17624 0.00000 -0.00000 0.00000 0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49468 -0.00000 -0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 -0.00000 0.00000 0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 -0.00000 -0.00000 0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 -0.00000 0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 0.00000 2.79261 R23 2.64215 0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 -0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63752 0.00000 -0.00000 0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 -0.00000 0.00000 2.61873 R29 2.06049 0.00000 -0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 -0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 -0.00000 -0.00000 0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 -0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 -0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 -0.00000 -0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 -0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 -0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 -0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 -0.00000 0.00000 -0.00000 0.00000 2.61845 R39 2.04926 -0.00000 0.00000 -0.00000 0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 -0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 -0.00000 0.00000 2.64868 R43 2.70164 0.00000 -0.00000 0.00000 0.00000 2.70164 R44 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 -0.00000 0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 -0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 0.00000 -0.00000 0.00000 0.00000 1.78742 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0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.199859D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200601 5.357297 7.722657 2 9 0 -0.349911 7.417957 1.469602 3 9 0 2.952301 10.149496 4.814117 4 8 0 2.729735 5.925648 5.047759 5 1 0 1.785124 5.732437 4.980046 6 7 0 5.158138 6.088277 1.631984 7 7 0 4.906020 8.150112 2.525591 8 7 0 4.745842 7.199217 3.471114 9 7 0 1.882673 7.727845 8.746253 10 7 0 -0.105226 9.146646 15.942551 11 6 0 5.151702 7.433660 1.444595 12 6 0 4.894487 5.980066 2.920980 13 6 0 4.414070 7.548999 4.828428 14 6 0 2.914215 7.317103 5.135081 15 6 0 2.014235 8.094532 4.123088 16 6 0 1.193726 7.391115 3.236047 17 6 0 0.433837 8.105586 2.322578 18 6 0 0.417236 9.501109 2.306401 19 6 0 1.256603 10.199065 3.160031 20 6 0 2.045122 9.486324 4.023918 21 6 0 2.562528 7.842268 6.470885 22 6 0 2.206048 7.121808 7.593365 23 6 0 1.769410 5.504773 9.340495 24 6 0 1.643080 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070118 6.427766 12.128690 27 6 0 0.716166 6.893109 13.384924 28 6 0 0.558540 8.268832 13.596120 29 6 0 0.758842 9.171482 12.542724 30 6 0 1.112044 8.695794 11.291385 31 6 0 0.192534 8.752921 14.890563 32 1 0 5.339639 7.900378 0.486932 33 1 0 4.803686 5.067489 3.491979 34 1 0 1.168352 6.308368 3.198589 35 1 0 -0.298571 9.996211 1.649599 36 1 0 2.576514 8.920320 6.595971 37 1 0 1.619096 4.621716 9.947162 38 1 0 1.191639 5.359520 11.987069 39 1 0 0.562586 6.197426 14.202343 40 1 0 0.636424 10.235967 12.710059 41 1 0 1.268375 9.385566 10.469744 42 1 0 4.668002 8.597183 4.970538 43 1 0 4.998699 6.932082 5.515109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060604 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441010 4.571678 0.966543 0.000000 6 N 6.810114 5.668600 5.611165 4.194175 4.765854 7 N 6.490655 5.410728 3.612742 4.005719 4.648601 8 N 5.286449 5.479106 3.704671 2.858754 3.632378 9 N 2.601601 7.617750 4.740274 4.200511 4.263272 10 N 9.340378 14.577877 11.584309 11.709327 11.636441 11 C 7.241156 5.501693 4.854566 4.595956 5.169857 12 C 5.540844 5.628299 4.973952 3.035177 3.737540 13 C 4.252007 5.830472 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525935 3.617725 2.362279 2.463943 2.523166 16 C 5.027910 2.346032 3.632018 2.790917 2.478406 17 C 6.311529 1.347095 4.089987 4.177306 3.810505 18 C 7.048929 2.372398 3.624307 5.064249 4.818961 19 C 6.719479 3.629464 2.369356 4.898543 4.852067 20 C 5.545602 4.066800 1.373748 3.767672 3.882454 21 C 2.805888 5.803031 2.867072 2.393048 2.697841 22 C 1.769251 6.642372 4.177081 2.860971 2.989476 23 C 1.680796 8.372738 6.592479 4.418930 4.366416 24 C 2.560246 8.511951 6.059133 4.890757 4.877707 25 C 3.989369 9.735128 7.067090 6.350120 6.313192 26 C 4.673011 10.798756 8.420028 7.290133 7.217883 27 C 6.051739 11.974426 9.437325 8.631267 8.551714 28 C 6.758031 12.190231 9.294653 9.125737 9.065018 29 C 6.313457 11.265799 8.093155 8.402046 8.371045 30 C 5.006630 10.011873 6.888745 7.019509 7.004821 31 C 8.181777 13.498095 10.540470 10.550434 10.482271 32 H 8.287130 5.793906 5.429772 5.613581 6.125570 33 H 4.975809 6.014506 5.567986 2.730963 3.430483 34 H 4.736798 2.554547 4.532843 2.450269 1.971216 35 H 8.040362 2.585040 4.539365 6.106358 5.797709 36 H 3.755778 6.091036 2.197065 3.374685 3.660616 37 H 2.414053 9.141388 7.660414 5.190175 5.092496 38 H 4.382148 10.827310 8.803126 7.130236 7.041993 39 H 6.736115 12.823613 10.462714 9.411526 9.314590 40 H 7.149983 11.630216 8.229014 9.037237 9.019667 41 H 4.964121 9.353764 5.950237 6.595796 6.614315 42 H 4.915190 6.231098 2.319002 3.301506 4.064215 43 H 3.896481 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001855 6.929327 6.025303 0.000000 10 N 15.551493 14.356896 13.522650 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516454 12 C 1.320126 2.205803 1.345761 6.786720 14.303344 13 C 3.592297 2.430310 1.440389 4.667903 12.103728 14 C 4.337844 3.386832 2.477406 3.778009 11.369506 15 C 4.484951 3.304165 2.947598 4.639551 12.053994 16 C 4.470679 3.855120 3.565054 5.563309 12.892804 17 C 5.183192 4.477011 4.553463 6.595863 13.670334 18 C 5.880341 4.692806 5.039057 6.838397 13.650758 19 C 5.869879 4.233080 4.612011 6.140421 12.897867 20 C 5.192200 3.495023 3.581946 5.041735 12.115824 21 C 5.764428 4.599137 3.765501 2.377520 9.926267 22 C 6.732093 5.833488 4.842468 1.342015 8.896677 23 C 8.440681 7.954813 6.795581 2.303909 7.769469 24 C 8.856839 8.010768 6.990408 1.335829 6.853888 25 C 10.279966 9.321066 8.355241 2.435634 5.383617 26 C 11.269783 10.483326 9.437145 3.713668 4.829004 27 C 12.590094 11.707265 10.705869 4.855388 3.506361 28 C 13.001987 11.894171 11.008784 5.056402 2.591694 29 C 12.161588 10.889685 10.103470 4.214294 3.507998 30 C 10.792314 9.567192 8.752192 2.829927 4.828908 31 C 14.406508 13.246617 12.391546 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433985 33 H 2.151099 3.232173 2.132615 6.573980 13.991200 34 H 4.291979 4.220795 3.696798 5.770766 13.118170 35 H 6.711776 5.591352 6.048735 7.763106 14.319483 36 H 6.271078 4.752664 4.175274 2.554825 9.726330 37 H 9.155207 8.850602 7.639323 3.340612 7.706683 38 H 11.112695 10.540568 9.409481 4.073005 5.627612 39 H 13.384504 12.610509 11.561250 5.818396 3.488867 40 H 12.663845 11.238489 10.557806 4.853408 3.490797 41 H 10.203351 8.824306 8.115031 2.468972 5.647608 42 H 4.204853 2.496856 2.051497 4.771775 11.977924 43 H 3.976944 3.229458 2.076828 4.558854 11.818878 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769865 2.560141 1.561567 0.000000 16 C 4.344731 3.973155 3.596000 2.563569 1.398167 17 C 4.845678 4.977281 4.736173 3.831991 2.395749 18 C 5.237579 5.728982 5.113320 4.359612 2.798074 19 C 5.075627 5.575957 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825064 5.510213 3.564089 2.565697 3.609128 23 C 8.803734 7.155569 5.615321 4.720235 5.829934 24 C 9.012397 7.591633 5.669794 4.785900 5.750683 25 C 10.377490 9.017228 6.990696 6.156732 7.027688 26 C 11.481335 9.980388 8.107589 7.287124 8.231594 27 C 12.749025 11.304253 9.344427 8.548164 9.429211 28 C 13.017459 11.747234 9.604983 8.834262 9.585811 29 C 12.061747 10.948363 8.689276 7.934579 8.580566 30 C 10.717794 9.578399 7.347675 6.561150 7.249824 31 C 14.391937 13.155531 10.978040 10.229299 10.940320 32 H 1.081787 3.132148 4.452946 5.275242 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495538 3.750858 3.837998 2.795637 2.181880 35 H 6.026125 6.686829 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627045 7.870231 6.525512 5.665560 6.792381 38 H 11.451110 9.812753 8.150093 7.331380 8.366550 39 H 13.614272 12.086429 10.224039 9.433933 10.358460 40 H 12.455977 11.492165 9.143879 8.431393 8.956572 41 H 10.017160 9.040462 6.715119 5.953651 6.519442 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541374 4.670022 4.969603 4.268686 2.993037 22 C 4.481466 5.647100 6.067364 5.479544 4.284598 23 C 6.415137 7.602574 8.202289 7.778012 6.647913 24 C 6.527369 7.605183 7.972881 7.379811 6.293849 25 C 7.833043 8.820726 9.069378 8.415779 7.410313 26 C 8.945525 9.968940 10.312568 9.731100 8.717381 27 C 10.172304 11.132174 11.385284 10.759640 9.804046 28 C 10.416572 11.275413 11.357651 10.636026 9.763159 29 C 9.485414 10.280717 10.247325 9.451911 8.621120 30 C 8.160719 9.013756 9.047720 8.270407 7.369644 31 C 11.776444 12.586958 12.608386 11.867137 11.047802 32 H 5.000557 5.242003 5.486607 5.394497 5.087173 33 H 4.300762 5.449139 6.348506 6.247004 5.236290 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686670 37 H 7.272522 8.466196 9.145172 8.792234 7.676635 38 H 8.983750 10.075590 10.557830 10.066876 9.009479 39 H 11.049112 12.032725 12.347020 11.765519 10.798847 40 H 9.907607 10.605627 10.431882 9.570215 8.831503 41 H 7.503984 8.289216 8.208408 7.354850 6.493239 42 H 4.066159 5.018119 5.097423 4.181101 2.926800 43 H 4.458996 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470535 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971949 3.755124 2.420680 30 C 5.105843 4.165289 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221567 32 H 6.597227 7.805571 9.842308 10.005822 11.351613 33 H 4.647157 5.271557 6.603271 7.213124 8.658094 34 H 3.873564 4.588306 6.223346 6.566680 7.935360 35 H 6.005843 7.061420 9.143273 8.881449 9.916292 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240861 2.943643 38 H 6.202553 4.841417 2.712798 2.746677 2.167458 39 H 8.153572 6.872703 5.057051 4.651567 3.403768 40 H 6.954636 6.192113 5.917923 4.623381 3.405000 41 H 4.477441 3.778543 4.072689 2.667574 2.149547 42 H 2.693317 3.888080 6.087804 5.899802 7.096048 43 H 2.770717 3.486264 5.205679 5.384639 6.699863 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487110 13.738606 13.958706 12.959225 11.629335 33 H 9.506980 10.858686 11.417685 10.729376 9.360745 34 H 8.931439 10.213119 10.598299 9.781512 8.437791 35 H 11.154302 12.181001 12.101150 10.975358 9.830817 36 H 6.252442 7.325324 7.314284 6.223415 4.923616 37 H 2.884833 4.218141 5.266985 5.308235 4.319971 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300017 9.451072 9.560134 8.541040 7.253114 43 H 7.708926 8.959665 9.316902 8.507566 7.182070 31 32 33 34 35 31 C 0.000000 32 H 15.319402 0.000000 33 H 12.836387 4.164470 0.000000 34 H 11.984586 5.223716 3.852469 0.000000 35 H 13.308271 6.126477 7.329372 4.260449 0.000000 36 H 8.632012 6.781998 5.425806 4.510811 5.821533 37 H 6.598420 10.681199 7.211776 6.970739 10.070362 38 H 4.576424 12.486592 9.235730 8.839583 11.427287 39 H 2.672291 14.623022 11.574782 11.020974 13.143201 40 H 2.674147 13.303384 11.360116 10.304224 11.102498 41 H 4.593617 10.882899 8.934955 7.896128 8.979040 42 H 10.883977 4.586867 3.829267 4.541589 6.136185 43 H 10.691764 5.131900 2.758222 4.519606 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607655 2.210949 0.000000 39 H 8.326281 4.658932 2.450558 0.000000 40 H 6.548049 6.333961 4.960918 4.306063 0.000000 41 H 4.115070 4.805244 4.303163 4.959302 2.478216 42 H 2.668478 7.061654 8.473444 10.384580 8.879156 43 H 3.314865 6.033457 7.671566 9.781966 9.039491 41 42 43 41 H 0.000000 42 H 6.513085 0.000000 43 H 6.669581 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167524 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473651234 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1974 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2164 416. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000162 0.000000063 0.000000222 2 9 -0.000001530 -0.000000403 0.000000720 3 9 -0.000000508 -0.000000185 -0.000000429 4 8 -0.000000565 -0.000000168 -0.000000015 5 1 -0.000000596 -0.000000162 0.000000263 6 7 -0.000001520 -0.000000518 -0.000000721 7 7 -0.000001216 -0.000000453 -0.000000814 8 7 -0.000000979 -0.000000360 -0.000000672 9 7 0.000000509 0.000000126 0.000000078 10 7 0.000002579 0.000000824 0.000000479 11 6 -0.000001535 -0.000000564 -0.000000830 12 6 -0.000001156 -0.000000395 -0.000000639 13 6 -0.000000582 -0.000000235 -0.000000626 14 6 -0.000000503 -0.000000160 -0.000000188 15 6 -0.000000746 -0.000000292 0.000000025 16 6 -0.000001039 -0.000000285 0.000000283 17 6 -0.000001280 -0.000000371 0.000000439 18 6 -0.000001276 -0.000000421 0.000000294 19 6 -0.000000992 -0.000000116 0.000000020 20 6 -0.000000740 -0.000000312 -0.000000106 21 6 -0.000000124 -0.000000058 -0.000000112 22 6 0.000000184 0.000000070 0.000000049 23 6 0.000000630 0.000000232 0.000000256 24 6 0.000000776 0.000000277 0.000000173 25 6 0.000001168 0.000000376 0.000000268 26 6 0.000001437 0.000000486 0.000000381 27 6 0.000001799 0.000000534 0.000000451 28 6 0.000001903 0.000000594 0.000000357 29 6 0.000001636 0.000000554 0.000000210 30 6 0.000001267 0.000000382 0.000000186 31 6 0.000002238 0.000000777 0.000000567 32 1 -0.000001795 -0.000000631 -0.000000917 33 1 -0.000001023 -0.000000363 -0.000000521 34 1 -0.000001074 -0.000000289 0.000000390 35 1 -0.000001415 -0.000000380 0.000000485 36 1 -0.000000054 -0.000000042 -0.000000234 37 1 0.000000782 0.000000289 0.000000396 38 1 0.000001356 0.000000464 0.000000467 39 1 0.000001998 0.000000667 0.000000576 40 1 0.000001699 0.000000547 0.000000213 41 1 0.000001050 0.000000327 0.000000109 42 1 -0.000000517 -0.000000231 -0.000000789 43 1 -0.000000408 -0.000000190 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002579 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000019 Search for a local minimum. Step number 66 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 66 DE= 9.09D-12 DEPred=-1.20D-12 R=-7.58D+00 Trust test=-7.58D+00 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 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 --- 0.00063 0.00275 0.00405 0.00510 0.00662 Eigenvalues --- 0.01168 0.01506 0.01577 0.01711 0.01802 Eigenvalues --- 0.01833 0.01863 0.01941 0.02065 0.02077 Eigenvalues --- 0.02092 0.02129 0.02139 0.02145 0.02181 Eigenvalues --- 0.02191 0.02201 0.02210 0.02219 0.02311 Eigenvalues --- 0.02363 0.02414 0.02477 0.02512 0.02527 Eigenvalues --- 0.02653 0.03813 0.04684 0.04947 0.05501 Eigenvalues --- 0.05650 0.06197 0.06713 0.07110 0.07355 Eigenvalues --- 0.07642 0.08495 0.09344 0.11361 0.12732 Eigenvalues --- 0.14947 0.15446 0.15809 0.15878 0.15993 Eigenvalues --- 0.15999 0.16006 0.16035 0.16058 0.16117 Eigenvalues --- 0.16169 0.16267 0.18913 0.21162 0.22068 Eigenvalues --- 0.22684 0.23006 0.23333 0.23752 0.23827 Eigenvalues --- 0.23864 0.24008 0.24244 0.24860 0.25012 Eigenvalues --- 0.25148 0.25536 0.25866 0.26165 0.26667 Eigenvalues --- 0.27567 0.28647 0.32232 0.33744 0.34351 Eigenvalues --- 0.34526 0.34804 0.34982 0.35255 0.35340 Eigenvalues --- 0.35367 0.35390 0.35449 0.35538 0.35827 Eigenvalues --- 0.35874 0.35961 0.36279 0.36802 0.40427 Eigenvalues --- 0.40660 0.40864 0.41222 0.41986 0.42517 Eigenvalues --- 0.43273 0.44381 0.44958 0.45706 0.45989 Eigenvalues --- 0.46675 0.46766 0.47020 0.47646 0.48967 Eigenvalues --- 0.49925 0.51054 0.51720 0.52504 0.52686 Eigenvalues --- 0.54003 0.54471 0.54608 0.55848 0.57344 Eigenvalues --- 0.60042 0.66354 1.26843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-5.09821778D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.29137823D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 -0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 -0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 -0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 -0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 -0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 -0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 -0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 -0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 -0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 -0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00001 0.00001 3.13751 D5 -2.86446 -0.00000 0.00000 0.00001 0.00001 -2.86446 D6 -0.76026 0.00000 0.00000 0.00001 0.00001 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 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0.10065 -0.00000 0.00000 -0.00001 -0.00001 0.10064 D46 -3.03392 -0.00000 0.00000 -0.00001 -0.00001 -3.03392 D47 -1.94676 -0.00000 0.00000 -0.00001 -0.00001 -1.94678 D48 1.20185 -0.00000 0.00000 -0.00001 -0.00001 1.20184 D49 2.23870 -0.00000 0.00000 -0.00001 -0.00001 2.23869 D50 -0.89587 -0.00000 0.00000 -0.00001 -0.00001 -0.89588 D51 -3.10981 -0.00000 0.00000 -0.00000 -0.00000 -3.10981 D52 -0.02704 -0.00000 0.00000 -0.00000 -0.00000 -0.02704 D53 -0.02174 -0.00000 0.00000 0.00000 0.00000 -0.02174 D54 3.06102 0.00000 0.00000 0.00000 0.00000 3.06102 D55 0.05271 0.00000 0.00000 0.00000 0.00000 0.05271 D56 -3.12603 0.00000 0.00000 0.00000 0.00000 -3.12603 D57 -3.03418 -0.00000 0.00000 -0.00000 -0.00000 -3.03419 D58 0.07026 0.00000 0.00000 -0.00000 -0.00000 0.07026 D59 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D60 -0.05385 0.00000 0.00000 -0.00000 -0.00000 -0.05385 D61 0.05274 -0.00000 0.00000 0.00000 0.00000 0.05274 D62 -3.13896 -0.00000 0.00000 -0.00000 -0.00000 -3.13896 D63 -3.10807 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0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-6.945186D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200631 5.357294 7.722663 2 9 0 -0.349937 7.417923 1.469642 3 9 0 2.952296 10.149493 4.814111 4 8 0 2.729767 5.925644 5.047764 5 1 0 1.785158 5.732424 4.980053 6 7 0 5.158136 6.088300 1.631965 7 7 0 4.906011 8.150131 2.525578 8 7 0 4.745848 7.199234 3.471100 9 7 0 1.882688 7.727842 8.746254 10 7 0 -0.105255 9.146658 15.942536 11 6 0 5.151689 7.433683 1.444578 12 6 0 4.894497 5.980085 2.920963 13 6 0 4.414084 7.549011 4.828417 14 6 0 2.914234 7.317101 5.135083 15 6 0 2.014237 8.094521 4.123098 16 6 0 1.193722 7.391096 3.236069 17 6 0 0.433817 8.105560 2.322608 18 6 0 0.417206 9.501082 2.306427 19 6 0 1.256579 10.199047 3.160046 20 6 0 2.045113 9.486313 4.023925 21 6 0 2.562550 7.842265 6.470888 22 6 0 2.206071 7.121805 7.593368 23 6 0 1.769430 5.504771 9.340498 24 6 0 1.643091 6.851458 9.725532 25 6 0 1.270722 7.321067 11.068396 26 6 0 1.070037 6.427763 12.128669 27 6 0 0.716076 6.893109 13.384900 28 6 0 0.558526 8.268838 13.596111 29 6 0 0.758911 9.171492 12.542734 30 6 0 1.112120 8.695800 11.291398 31 6 0 0.192512 8.752930 14.890550 32 1 0 5.339614 7.900405 0.486915 33 1 0 4.803707 5.067506 3.491961 34 1 0 1.168354 6.308349 3.198614 35 1 0 -0.298613 9.996178 1.649634 36 1 0 2.576532 8.920317 6.595973 37 1 0 1.619121 4.621713 9.947166 38 1 0 1.191492 5.359512 11.987035 39 1 0 0.562430 6.197423 14.202304 40 1 0 0.636552 10.235981 12.710080 41 1 0 1.268514 9.385575 10.469771 42 1 0 4.668007 8.597198 4.970526 43 1 0 4.998724 6.932100 5.515093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060584 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799151 4.441004 4.571679 0.966543 0.000000 6 N 6.810125 5.668608 5.611156 4.194176 4.765850 7 N 6.490664 5.410741 3.612732 4.005721 4.648600 8 N 5.286460 5.479113 3.704663 2.858755 3.632376 9 N 2.601600 7.617726 4.740275 4.200511 4.263271 10 N 9.340380 14.577827 11.584305 11.709327 11.636438 11 C 7.241166 5.501706 4.854555 4.595959 5.169855 12 C 5.540857 5.628303 4.973944 3.035177 3.737536 13 C 4.252018 5.830476 2.983208 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525928 3.617724 2.362279 2.463943 2.523163 16 C 5.027896 2.346032 3.632018 2.790918 2.478401 17 C 6.311513 1.347095 4.089987 4.177307 3.810500 18 C 7.048914 2.372398 3.624307 5.064249 4.818958 19 C 6.719470 3.629464 2.369356 4.898544 4.852066 20 C 5.545597 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803025 2.867073 2.393048 2.697843 22 C 1.769250 6.642355 4.177082 2.860972 2.989476 23 C 1.680796 8.372708 6.592480 4.418931 4.366412 24 C 2.560247 8.511918 6.059134 4.890758 4.877704 25 C 3.989369 9.735090 7.067090 6.350120 6.313189 26 C 4.673012 10.798685 8.420032 7.290134 7.217868 27 C 6.051740 11.974355 9.437327 8.631267 8.551700 28 C 6.758032 12.190185 9.294650 9.125738 9.065014 29 C 6.313458 11.265784 8.093147 8.402046 8.371052 30 C 5.006630 10.011866 6.888738 7.019509 7.004831 31 C 8.181779 13.498047 10.540466 10.550434 10.482268 32 H 8.287139 5.793922 5.429762 5.613584 6.125568 33 H 4.975823 6.014506 5.567979 2.730962 3.430477 34 H 4.736784 2.554546 4.532844 2.450271 1.971208 35 H 8.040345 2.585040 4.539365 6.106359 5.797706 36 H 3.755778 6.091033 2.197067 3.374685 3.660620 37 H 2.414052 9.141356 7.660415 5.190175 5.092491 38 H 4.382150 10.827216 8.803135 7.130238 7.041968 39 H 6.736117 12.823522 10.462719 9.411526 9.314570 40 H 7.149984 11.630222 8.229002 9.037237 9.019681 41 H 4.964121 9.353788 5.950225 6.595797 6.614336 42 H 4.915199 6.231103 2.318997 3.301506 4.064215 43 H 3.896499 6.723829 3.876966 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001860 6.929331 6.025310 0.000000 10 N 15.551504 14.356901 13.522661 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005459 15.516460 12 C 1.320126 2.205802 1.345761 6.786727 14.303358 13 C 3.592297 2.430310 1.440389 4.667911 12.103740 14 C 4.337843 3.386832 2.477406 3.778009 11.369504 15 C 4.484949 3.304167 2.947598 4.639541 12.053977 16 C 4.470683 3.855129 3.565059 5.563292 12.892774 17 C 5.183196 4.477020 4.553468 6.595842 13.670293 18 C 5.880340 4.692811 5.039058 6.838376 13.650715 19 C 5.869874 4.233080 4.612009 6.140407 12.897835 20 C 5.192194 3.495020 3.581942 5.041726 12.115805 21 C 5.764428 4.599137 3.765501 2.377519 9.926265 22 C 6.732098 5.833492 4.842473 1.342015 8.896677 23 C 8.440694 7.954823 6.795594 2.303909 7.769471 24 C 8.856849 8.010776 6.990419 1.335829 6.853889 25 C 10.279977 9.321074 8.355252 2.435633 5.383617 26 C 11.269809 10.483349 9.437174 3.713669 4.829004 27 C 12.590119 11.707286 10.705895 4.855388 3.506361 28 C 13.001998 11.894176 11.008795 5.056401 2.591694 29 C 12.161584 10.889675 10.103465 4.214292 3.507998 30 C 10.792309 9.567181 8.752185 2.829924 4.828909 31 C 14.406518 13.246622 12.391557 6.454446 1.162050 32 H 2.151231 2.099171 3.122429 8.955267 16.433988 33 H 2.151099 3.232173 2.132615 6.573989 13.991218 34 H 4.291989 4.220808 3.696808 5.770750 13.118141 35 H 6.711776 5.591358 6.048737 7.763082 14.319431 36 H 6.271075 4.752660 4.175271 2.554824 9.726327 37 H 9.155221 8.850613 7.639336 3.340613 7.706690 38 H 11.112735 10.540607 9.409526 4.073009 5.627612 39 H 13.384538 12.610539 11.561286 5.818397 3.488867 40 H 12.663831 11.238467 10.557788 4.853405 3.490798 41 H 10.203332 8.824279 8.115006 2.468967 5.647608 42 H 4.204853 2.496856 2.051497 4.771782 11.977935 43 H 3.976945 3.229458 2.076828 4.558870 11.818902 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257511 1.548347 0.000000 15 C 4.177892 3.769863 2.560141 1.561567 0.000000 16 C 4.344739 3.973157 3.596004 2.563570 1.398167 17 C 4.845686 4.977283 4.736176 3.831991 2.395749 18 C 5.237581 5.728980 5.113321 4.359612 2.798073 19 C 5.075624 5.575953 4.447021 3.867067 2.435271 20 C 4.529585 4.650715 3.164233 2.587572 1.395662 21 C 5.668719 4.637635 2.492366 1.477787 2.424128 22 C 6.825068 5.510220 3.564096 2.565697 3.609121 23 C 8.803745 7.155585 5.615335 4.720236 5.829923 24 C 9.012405 7.591645 5.669807 4.785901 5.750672 25 C 10.377498 9.017241 6.990709 6.156732 7.027675 26 C 11.481357 9.980419 8.107622 7.287128 8.231572 27 C 12.749046 11.304281 9.344456 8.548166 9.429188 28 C 13.017465 11.747247 9.604995 8.834261 9.585795 29 C 12.061739 10.948361 8.689270 7.934575 8.580558 30 C 10.717785 9.578395 7.347667 6.561146 7.249819 31 C 14.391943 13.155545 10.978052 10.229297 10.940303 32 H 1.081787 3.132148 4.452946 5.275242 4.931292 33 H 3.148279 1.080315 2.845310 3.366101 4.164408 34 H 4.495551 3.750865 3.838003 2.795638 2.181881 35 H 6.026129 6.686829 6.188926 5.445016 3.883761 36 H 5.947974 5.246296 2.895053 2.195119 2.667064 37 H 9.627056 7.870246 6.525525 5.665560 6.792370 38 H 11.451146 9.812799 8.150142 7.331388 8.366523 39 H 13.614302 12.086467 10.224079 9.433937 10.358433 40 H 12.455958 11.492152 9.143860 8.431387 8.956570 41 H 10.017137 9.040443 6.715091 5.953644 6.519446 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765267 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541369 4.670017 4.969598 4.268683 2.993035 22 C 4.481453 5.647085 6.067351 5.479535 4.284592 23 C 6.415116 7.602549 8.202266 7.777997 6.647904 24 C 6.527348 7.605156 7.972855 7.379794 6.293839 25 C 7.833018 8.820694 9.069346 8.415757 7.410300 26 C 8.945482 9.968883 10.312512 9.731063 8.717361 27 C 10.172261 11.132116 11.385227 10.759601 9.804025 28 C 10.416544 11.275376 11.357613 10.635998 9.763142 29 C 9.485403 10.280704 10.247310 9.451898 8.621110 30 C 8.160713 9.013749 9.047711 8.270399 7.369637 31 C 11.776415 12.586918 12.608345 11.867107 11.047784 32 H 5.000566 5.242013 5.486611 5.394494 5.087168 33 H 4.300761 5.449138 6.348503 6.246999 5.236285 34 H 1.083692 2.130000 3.399084 3.891890 3.398427 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942035 4.849403 4.837374 3.896540 2.686669 37 H 7.272501 8.466170 9.145148 8.792218 7.676626 38 H 8.983694 10.075516 10.557760 10.066831 9.009455 39 H 11.049059 12.032652 12.346949 11.765471 10.798822 40 H 9.907608 10.605630 10.431883 9.570212 8.831497 41 H 7.503998 8.289236 8.208425 7.354860 6.493241 42 H 4.066163 5.018122 5.097425 4.181101 2.926799 43 H 4.458999 5.692746 6.155122 5.497531 4.179881 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556027 1.470536 0.000000 26 C 6.019876 4.726651 3.019100 2.506587 1.400873 27 C 7.218998 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216953 4.262233 2.791924 29 C 6.472038 5.549028 4.971952 3.755124 2.420680 30 C 5.105838 4.165287 3.797464 2.476987 1.401704 31 C 8.794152 7.743634 6.621200 5.691853 4.221568 32 H 6.597226 7.805574 9.842317 10.005829 11.351619 33 H 4.647158 5.271565 6.603289 7.213139 8.658111 34 H 3.873559 4.588293 6.223325 6.566659 7.935335 35 H 6.005837 7.061405 9.143245 8.881419 9.916255 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831824 3.483581 1.081864 2.240862 2.943646 38 H 6.202560 4.841421 2.712798 2.746679 2.167458 39 H 8.153575 6.872705 5.057052 4.651568 3.403768 40 H 6.954629 6.192110 5.917926 4.623381 3.405000 41 H 4.477432 3.778540 4.072692 2.667574 2.149547 42 H 2.693317 3.888086 6.087816 5.899814 7.096060 43 H 2.770720 3.486277 5.205702 5.384661 6.699886 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418012 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487130 13.738623 13.958710 12.959216 11.629325 33 H 9.507014 10.858719 11.417703 10.729378 9.360745 34 H 8.931395 10.213076 10.598272 9.781504 8.437787 35 H 11.154235 12.180932 12.101104 10.975340 9.830807 36 H 6.252446 7.325326 7.314281 6.223407 4.923609 37 H 2.884834 4.218145 5.266991 5.308241 4.319976 38 H 1.084423 2.128841 3.384369 3.876482 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300051 9.451104 9.560145 8.541029 7.253101 43 H 7.708977 8.959713 9.316925 8.507563 7.182063 31 32 33 34 35 31 C 0.000000 32 H 15.319405 0.000000 33 H 12.836406 4.164470 0.000000 34 H 11.984558 5.223731 3.852471 0.000000 35 H 13.308221 6.126483 7.329369 4.260448 0.000000 36 H 8.632009 6.781993 5.425804 4.510809 5.821530 37 H 6.598426 10.681209 7.211795 6.970717 10.070334 38 H 4.576423 12.486626 9.235781 8.839524 11.427202 39 H 2.672291 14.623048 11.574826 11.020919 13.143115 40 H 2.674147 13.303363 11.360107 10.304228 11.102500 41 H 4.593617 10.882876 8.934939 7.896144 8.979061 42 H 10.883988 4.586867 3.829268 4.541594 6.136187 43 H 10.691787 5.131900 2.758224 4.519611 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607664 2.210946 0.000000 39 H 8.326285 4.658934 2.450557 0.000000 40 H 6.548038 6.333968 4.960918 4.306063 0.000000 41 H 4.115056 4.805250 4.303163 4.959302 2.478216 42 H 2.668474 7.061666 8.473498 10.384623 8.879129 43 H 3.314865 6.033479 7.671642 9.782029 9.039470 41 42 43 41 H 0.000000 42 H 6.513047 0.000000 43 H 6.669546 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167517 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6477089289 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2377. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1697 178. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2377. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1711 224. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000167 0.000000045 0.000000157 2 9 -0.000001506 -0.000000385 0.000000722 3 9 -0.000000534 -0.000000227 -0.000000468 4 8 -0.000000531 -0.000000229 -0.000000045 5 1 -0.000000592 -0.000000135 0.000000275 6 7 -0.000001499 -0.000000552 -0.000000693 7 7 -0.000001238 -0.000000447 -0.000000872 8 7 -0.000000937 -0.000000401 -0.000000677 9 7 0.000000536 0.000000184 0.000000024 10 7 0.000002581 0.000000832 0.000000502 11 6 -0.000001540 -0.000000480 -0.000000813 12 6 -0.000001178 -0.000000419 -0.000000631 13 6 -0.000000634 -0.000000252 -0.000000605 14 6 -0.000000483 -0.000000086 -0.000000189 15 6 -0.000000744 -0.000000261 0.000000045 16 6 -0.000001060 -0.000000266 0.000000259 17 6 -0.000001308 -0.000000332 0.000000416 18 6 -0.000001187 -0.000000316 0.000000348 19 6 -0.000000985 -0.000000463 0.000000056 20 6 -0.000000785 -0.000000116 -0.000000151 21 6 -0.000000131 -0.000000083 -0.000000195 22 6 0.000000189 0.000000121 0.000000072 23 6 0.000000602 0.000000237 0.000000322 24 6 0.000000716 0.000000210 0.000000295 25 6 0.000001177 0.000000392 0.000000278 26 6 0.000001452 0.000000484 0.000000364 27 6 0.000001812 0.000000624 0.000000478 28 6 0.000001906 0.000000605 0.000000356 29 6 0.000001599 0.000000522 0.000000275 30 6 0.000001259 0.000000358 0.000000187 31 6 0.000002248 0.000000744 0.000000474 32 1 -0.000001786 -0.000000636 -0.000000927 33 1 -0.000001028 -0.000000360 -0.000000511 34 1 -0.000001076 -0.000000307 0.000000400 35 1 -0.000001431 -0.000000398 0.000000484 36 1 -0.000000059 -0.000000021 -0.000000229 37 1 0.000000781 0.000000264 0.000000433 38 1 0.000001400 0.000000440 0.000000441 39 1 0.000002018 0.000000667 0.000000579 40 1 0.000001681 0.000000533 0.000000205 41 1 0.000001033 0.000000335 0.000000082 42 1 -0.000000493 -0.000000220 -0.000000785 43 1 -0.000000409 -0.000000204 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002581 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000027 Search for a local minimum. Step number 67 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 67 DE= 1.09D-11 DEPred=-6.95D-12 R=-1.57D+00 Trust test=-1.57D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 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 --- 0.00066 0.00266 0.00402 0.00508 0.00660 Eigenvalues --- 0.01167 0.01500 0.01575 0.01710 0.01802 Eigenvalues --- 0.01840 0.01852 0.01961 0.02067 0.02077 Eigenvalues --- 0.02091 0.02130 0.02139 0.02145 0.02181 Eigenvalues --- 0.02191 0.02201 0.02210 0.02219 0.02309 Eigenvalues --- 0.02364 0.02414 0.02481 0.02513 0.02530 Eigenvalues --- 0.02653 0.03815 0.04693 0.04951 0.05504 Eigenvalues --- 0.05636 0.06197 0.06714 0.07082 0.07360 Eigenvalues --- 0.07635 0.08495 0.09347 0.11298 0.12728 Eigenvalues --- 0.14896 0.15442 0.15813 0.15879 0.15993 Eigenvalues --- 0.15998 0.16006 0.16034 0.16058 0.16123 Eigenvalues --- 0.16167 0.16271 0.18923 0.21196 0.22068 Eigenvalues --- 0.22683 0.23007 0.23320 0.23747 0.23841 Eigenvalues --- 0.23875 0.24013 0.24235 0.24853 0.25016 Eigenvalues --- 0.25155 0.25538 0.25866 0.26160 0.26654 Eigenvalues --- 0.27558 0.28636 0.32222 0.33664 0.34349 Eigenvalues --- 0.34521 0.34806 0.34982 0.35255 0.35341 Eigenvalues --- 0.35368 0.35392 0.35449 0.35537 0.35828 Eigenvalues --- 0.35875 0.35953 0.36304 0.36810 0.40439 Eigenvalues --- 0.40670 0.40842 0.41215 0.41988 0.42517 Eigenvalues --- 0.43296 0.44329 0.44952 0.45709 0.45984 Eigenvalues --- 0.46670 0.46764 0.47031 0.47661 0.48958 Eigenvalues --- 0.49926 0.51001 0.51734 0.52474 0.52681 Eigenvalues --- 0.54015 0.54468 0.54590 0.55830 0.57349 Eigenvalues --- 0.60044 0.66271 1.26836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.48175053D-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: 0.34825 0.65175 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 -0.00000 -0.00000 0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 -0.00000 0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63742 0.00000 -0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 -0.00000 0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R29 2.06049 0.00000 -0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 -0.00000 0.00000 -0.00000 2.58835 R31 2.60899 0.00000 -0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 -0.00000 0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 -0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 -0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 -0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 -0.00000 -0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 -0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 -0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 -0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 -0.00000 -0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 A1 1.55442 0.00000 -0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 -0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 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-0.00000 -0.00000 -0.00360 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.392350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200611 5.357296 7.722658 2 9 0 -0.349921 7.417945 1.469617 3 9 0 2.952300 10.149495 4.814114 4 8 0 2.729747 5.925647 5.047760 5 1 0 1.785136 5.732433 4.980048 6 7 0 5.158139 6.088285 1.631978 7 7 0 4.906017 8.150118 2.525586 8 7 0 4.745844 7.199223 3.471109 9 7 0 1.882678 7.727844 8.746253 10 7 0 -0.105236 9.146650 15.942546 11 6 0 5.151698 7.433667 1.444589 12 6 0 4.894492 5.980072 2.920975 13 6 0 4.414076 7.549003 4.828424 14 6 0 2.914222 7.317102 5.135081 15 6 0 2.014236 8.094529 4.123091 16 6 0 1.193725 7.391109 3.236055 17 6 0 0.433829 8.105577 2.322589 18 6 0 0.417224 9.501100 2.306411 19 6 0 1.256594 10.199059 3.160037 20 6 0 2.045119 9.486320 4.023921 21 6 0 2.562536 7.842268 6.470885 22 6 0 2.206056 7.121807 7.593365 23 6 0 1.769416 5.504773 9.340495 24 6 0 1.643083 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070090 6.427765 12.128682 27 6 0 0.716134 6.893108 13.384915 28 6 0 0.558535 8.268834 13.596117 29 6 0 0.758866 9.171485 12.542728 30 6 0 1.112071 8.695796 11.291389 31 6 0 0.192526 8.752924 14.890559 32 1 0 5.339630 7.900386 0.486926 33 1 0 4.803696 5.067495 3.491974 34 1 0 1.168352 6.308361 3.198598 35 1 0 -0.298587 9.996200 1.649613 36 1 0 2.576521 8.920320 6.595972 37 1 0 1.619104 4.621715 9.947163 38 1 0 1.191587 5.359517 11.987056 39 1 0 0.562532 6.197425 14.202329 40 1 0 0.636469 10.235972 12.710067 41 1 0 1.268423 9.385570 10.469753 42 1 0 4.668004 8.597188 4.970534 43 1 0 4.998708 6.932089 5.515103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060596 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799153 4.441008 4.571678 0.966543 0.000000 6 N 6.810118 5.668605 5.611163 4.194175 4.765852 7 N 6.490658 5.410733 3.612738 4.005719 4.648600 8 N 5.286452 5.479109 3.704668 2.858754 3.632377 9 N 2.601601 7.617741 4.740274 4.200511 4.263271 10 N 9.340379 14.577858 11.584308 11.709327 11.636440 11 C 7.241159 5.501698 4.854562 4.595956 5.169855 12 C 5.540849 5.628303 4.973949 3.035177 3.737539 13 C 4.252011 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525932 3.617725 2.362279 2.463943 2.523165 16 C 5.027904 2.346032 3.632018 2.790917 2.478404 17 C 6.311522 1.347095 4.089987 4.177307 3.810503 18 C 7.048923 2.372398 3.624307 5.064249 4.818959 19 C 6.719476 3.629464 2.369356 4.898544 4.852067 20 C 5.545600 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803029 2.867072 2.393048 2.697842 22 C 1.769250 6.642365 4.177081 2.860971 2.989476 23 C 1.680796 8.372726 6.592479 4.418930 4.366415 24 C 2.560246 8.511938 6.059133 4.890757 4.877706 25 C 3.989369 9.735114 7.067090 6.350120 6.313191 26 C 4.673011 10.798730 8.420029 7.290133 7.217877 27 C 6.051739 11.974400 9.437326 8.631267 8.551709 28 C 6.758031 12.190214 9.294652 9.125738 9.065017 29 C 6.313457 11.265793 8.093153 8.402046 8.371048 30 C 5.006630 10.011870 6.888743 7.019509 7.004825 31 C 8.181778 13.498077 10.540469 10.550434 10.482271 32 H 8.287133 5.793912 5.429769 5.613581 6.125569 33 H 4.975814 6.014509 5.567984 2.730963 3.430482 34 H 4.736793 2.554546 4.532843 2.450270 1.971213 35 H 8.040354 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091035 2.197066 3.374685 3.660618 37 H 2.414053 9.141376 7.660414 5.190175 5.092494 38 H 4.382148 10.827276 8.803129 7.130236 7.041983 39 H 6.736116 12.823580 10.462716 9.411526 9.314583 40 H 7.149983 11.630217 8.229011 9.037237 9.019673 41 H 4.964121 9.353771 5.950233 6.595797 6.614323 42 H 4.915193 6.231100 2.319000 3.301506 4.064215 43 H 3.896488 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929329 6.025306 0.000000 10 N 15.551497 14.356898 13.522654 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205802 1.345761 6.786722 14.303349 13 C 3.592297 2.430310 1.440389 4.667906 12.103733 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484951 3.304165 2.947598 4.639547 12.053988 16 C 4.470682 3.855123 3.565056 5.563302 12.892794 17 C 5.183196 4.477014 4.553466 6.595855 13.670319 18 C 5.880344 4.692808 5.039059 6.838389 13.650742 19 C 5.869880 4.233081 4.612012 6.140415 12.897855 20 C 5.192199 3.495022 3.581945 5.041731 12.115817 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732095 5.833489 4.842470 1.342015 8.896677 23 C 8.440685 7.954816 6.795585 2.303909 7.769470 24 C 8.856842 8.010771 6.990412 1.335829 6.853888 25 C 10.279970 9.321069 8.355245 2.435633 5.383617 26 C 11.269791 10.483334 9.437155 3.713668 4.829004 27 C 12.590102 11.707272 10.705878 4.855388 3.506362 28 C 13.001991 11.894173 11.008788 5.056402 2.591694 29 C 12.161587 10.889682 10.103468 4.214294 3.507998 30 C 10.792313 9.567189 8.752190 2.829926 4.828909 31 C 14.406511 13.246619 12.391550 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573983 13.991206 34 H 4.291984 4.220799 3.696802 5.770760 13.118160 35 H 6.711779 5.591355 6.048737 7.763096 14.319464 36 H 6.271077 4.752662 4.175273 2.554824 9.726330 37 H 9.155211 8.850606 7.639328 3.340612 7.706685 38 H 11.112708 10.540581 9.409496 4.073006 5.627612 39 H 13.384515 12.610520 11.561262 5.818396 3.488867 40 H 12.663841 11.238482 10.557800 4.853407 3.490798 41 H 10.203345 8.824297 8.115022 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771778 11.977928 43 H 3.976944 3.229458 2.076828 4.558860 11.818886 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344734 3.973157 3.596002 2.563570 1.398167 17 C 4.845682 4.977284 4.736174 3.831991 2.395749 18 C 5.237581 5.728984 5.113321 4.359612 2.798074 19 C 5.075627 5.575958 4.447022 3.867067 2.435271 20 C 4.529588 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510216 3.564091 2.565697 3.609125 23 C 8.803738 7.155575 5.615326 4.720236 5.829930 24 C 9.012400 7.591637 5.669799 4.785901 5.750679 25 C 10.377493 9.017232 6.990701 6.156732 7.027683 26 C 11.481342 9.980398 8.107601 7.287125 8.231586 27 C 12.749032 11.304262 9.344437 8.548165 9.429203 28 C 13.017461 11.747238 9.604987 8.834261 9.585805 29 C 12.061744 10.948363 8.689274 7.934577 8.580563 30 C 10.717791 9.578398 7.347672 6.561149 7.249822 31 C 14.391940 13.155535 10.978044 10.229298 10.940314 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495542 3.750862 3.838000 2.795637 2.181880 35 H 6.026128 6.686832 6.188926 5.445016 3.883761 36 H 5.947976 5.246298 2.895054 2.195119 2.667064 37 H 9.627048 7.870236 6.525517 5.665560 6.792376 38 H 11.451122 9.812768 8.150110 7.331382 8.366540 39 H 13.614282 12.086442 10.224053 9.433934 10.358450 40 H 12.455970 11.492161 9.143872 8.431391 8.956571 41 H 10.017152 9.040456 6.715110 5.953649 6.519443 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541372 4.670020 4.969601 4.268685 2.993036 22 C 4.481461 5.647094 6.067358 5.479540 4.284596 23 C 6.415129 7.602564 8.202280 7.778006 6.647910 24 C 6.527361 7.605173 7.972870 7.379804 6.293845 25 C 7.833034 8.820714 9.069366 8.415770 7.410308 26 C 8.945509 9.968919 10.312547 9.731086 8.717374 27 C 10.172289 11.132153 11.385263 10.759625 9.804038 28 C 10.416561 11.275399 11.357636 10.636015 9.763153 29 C 9.485410 10.280712 10.247319 9.451906 8.621116 30 C 8.160716 9.013753 9.047716 8.270404 7.369641 31 C 11.776434 12.586943 12.608371 11.867126 11.047796 32 H 5.000560 5.242008 5.486610 5.394497 5.087172 33 H 4.300764 5.449142 6.348508 6.247005 5.236290 34 H 1.083692 2.130000 3.399084 3.891890 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896540 2.686669 37 H 7.272514 8.466185 9.145163 8.792227 7.676632 38 H 8.983729 10.075563 10.557804 10.066859 9.009470 39 H 11.049093 12.032698 12.346994 11.765501 10.798838 40 H 9.907607 10.605627 10.431882 9.570213 8.831501 41 H 7.503989 8.289222 8.208413 7.354852 6.493240 42 H 4.066161 5.018121 5.097425 4.181102 2.926800 43 H 4.458998 5.692745 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470535 0.000000 26 C 6.019874 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791924 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597227 7.805572 9.842311 10.005825 11.351615 33 H 4.647158 5.271560 6.603277 7.213129 8.658100 34 H 3.873562 4.588301 6.223338 6.566672 7.935351 35 H 6.005840 7.061414 9.143261 8.881437 9.916277 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202555 4.841418 2.712797 2.746677 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954634 6.192112 5.917924 4.623381 3.405000 41 H 4.477438 3.778542 4.072690 2.667574 2.149547 42 H 2.693317 3.888082 6.087808 5.899806 7.096052 43 H 2.770718 3.486269 5.205687 5.384646 6.699871 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487116 13.738611 13.958707 12.959222 11.629332 33 H 9.506991 10.858697 11.417691 10.729377 9.360745 34 H 8.931423 10.213104 10.598289 9.781509 8.437789 35 H 11.154277 12.180975 12.101132 10.975350 9.830812 36 H 6.252443 7.325324 7.314283 6.223412 4.923614 37 H 2.884833 4.218142 5.266987 5.308237 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300029 9.451083 9.560138 8.541036 7.253110 43 H 7.708943 8.959682 9.316909 8.507565 7.182067 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836394 4.164470 0.000000 34 H 11.984576 5.223721 3.852472 0.000000 35 H 13.308252 6.126481 7.329374 4.260448 0.000000 36 H 8.632011 6.781996 5.425806 4.510810 5.821531 37 H 6.598422 10.681202 7.211783 6.970730 10.070351 38 H 4.576424 12.486603 9.235747 8.839561 11.427256 39 H 2.672291 14.623031 11.574797 11.020954 13.143169 40 H 2.674147 13.303377 11.360113 10.304226 11.102498 41 H 4.593617 10.882892 8.934950 7.896134 8.979046 42 H 10.883981 4.586868 3.829267 4.541591 6.136186 43 H 10.691772 5.131900 2.758222 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607658 2.210947 0.000000 39 H 8.326283 4.658932 2.450558 0.000000 40 H 6.548046 6.333963 4.960918 4.306063 0.000000 41 H 4.115065 4.805246 4.303163 4.959302 2.478216 42 H 2.668476 7.061659 8.473463 10.384595 8.879147 43 H 3.314865 6.033465 7.671592 9.781988 9.039484 41 42 43 41 H 0.000000 42 H 6.513072 0.000000 43 H 6.669569 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167520 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474695421 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000044 0.000025 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2342. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3462 1164. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2342. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2670 594. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 Conv=0.10D-07 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000181 0.000000065 0.000000151 2 9 -0.000001522 -0.000000392 0.000000730 3 9 -0.000000513 -0.000000198 -0.000000440 4 8 -0.000000552 -0.000000170 -0.000000013 5 1 -0.000000600 -0.000000158 0.000000264 6 7 -0.000001521 -0.000000504 -0.000000717 7 7 -0.000001212 -0.000000455 -0.000000813 8 7 -0.000000981 -0.000000343 -0.000000681 9 7 0.000000521 0.000000215 0.000000055 10 7 0.000002572 0.000000832 0.000000497 11 6 -0.000001537 -0.000000564 -0.000000830 12 6 -0.000001154 -0.000000413 -0.000000633 13 6 -0.000000588 -0.000000242 -0.000000648 14 6 -0.000000485 -0.000000165 -0.000000218 15 6 -0.000000792 -0.000000216 -0.000000018 16 6 -0.000001037 -0.000000296 0.000000294 17 6 -0.000001264 -0.000000322 0.000000438 18 6 -0.000001192 -0.000000258 0.000000375 19 6 -0.000001010 -0.000000508 0.000000007 20 6 -0.000000804 -0.000000170 -0.000000161 21 6 -0.000000106 -0.000000039 -0.000000177 22 6 0.000000166 0.000000028 0.000000052 23 6 0.000000629 0.000000201 0.000000311 24 6 0.000000770 0.000000225 0.000000235 25 6 0.000001151 0.000000399 0.000000281 26 6 0.000001421 0.000000468 0.000000426 27 6 0.000001788 0.000000605 0.000000473 28 6 0.000001892 0.000000605 0.000000398 29 6 0.000001627 0.000000515 0.000000267 30 6 0.000001266 0.000000408 0.000000200 31 6 0.000002273 0.000000730 0.000000441 32 1 -0.000001794 -0.000000632 -0.000000913 33 1 -0.000001024 -0.000000369 -0.000000517 34 1 -0.000001072 -0.000000290 0.000000389 35 1 -0.000001409 -0.000000401 0.000000495 36 1 -0.000000053 -0.000000017 -0.000000226 37 1 0.000000770 0.000000261 0.000000416 38 1 0.000001367 0.000000454 0.000000460 39 1 0.000002008 0.000000670 0.000000564 40 1 0.000001697 0.000000537 0.000000203 41 1 0.000001048 0.000000329 0.000000094 42 1 -0.000000519 -0.000000228 -0.000000785 43 1 -0.000000404 -0.000000198 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002572 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000017 Search for a local minimum. Step number 68 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 68 DE= -1.55D-11 DEPred=-1.39D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 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 --- 0.00062 0.00274 0.00405 0.00512 0.00668 Eigenvalues --- 0.01169 0.01507 0.01577 0.01711 0.01802 Eigenvalues --- 0.01833 0.01866 0.01942 0.02065 0.02077 Eigenvalues --- 0.02092 0.02129 0.02139 0.02145 0.02181 Eigenvalues --- 0.02191 0.02201 0.02210 0.02219 0.02313 Eigenvalues --- 0.02363 0.02415 0.02477 0.02512 0.02528 Eigenvalues --- 0.02661 0.03815 0.04686 0.04948 0.05502 Eigenvalues --- 0.05655 0.06201 0.06711 0.07112 0.07357 Eigenvalues --- 0.07637 0.08495 0.09341 0.11328 0.12734 Eigenvalues --- 0.14965 0.15443 0.15809 0.15881 0.15992 Eigenvalues --- 0.15998 0.16006 0.16033 0.16059 0.16123 Eigenvalues --- 0.16169 0.16262 0.18946 0.21149 0.22069 Eigenvalues --- 0.22684 0.23003 0.23333 0.23752 0.23835 Eigenvalues --- 0.23863 0.24017 0.24237 0.24859 0.25014 Eigenvalues --- 0.25150 0.25542 0.25867 0.26190 0.26668 Eigenvalues --- 0.27568 0.28642 0.32225 0.33770 0.34352 Eigenvalues --- 0.34510 0.34794 0.34982 0.35253 0.35341 Eigenvalues --- 0.35367 0.35390 0.35449 0.35539 0.35830 Eigenvalues --- 0.35871 0.35968 0.36282 0.36799 0.40429 Eigenvalues --- 0.40634 0.40875 0.41219 0.41986 0.42517 Eigenvalues --- 0.43293 0.44444 0.45010 0.45713 0.45982 Eigenvalues --- 0.46674 0.46769 0.47023 0.47668 0.48983 Eigenvalues --- 0.49949 0.51081 0.51717 0.52485 0.52683 Eigenvalues --- 0.54005 0.54480 0.54603 0.55826 0.57354 Eigenvalues --- 0.60039 0.66344 1.26841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.92815384D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.76380 0.23620 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 -0.00000 0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 0.00000 -0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.65761 -0.00000 -0.00000 0.00000 0.00000 2.65761 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 -0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 -0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 -0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 -0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 -0.00000 -0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 -0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 -0.00000 0.00000 2.64884 R38 2.61845 0.00000 -0.00000 0.00000 -0.00000 2.61845 R39 2.04926 0.00000 -0.00000 0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 -0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 -0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 -0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 -0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 0.00000 -0.00000 0.00000 -0.00000 2.61635 R45 2.04939 0.00000 -0.00000 0.00000 -0.00000 2.04939 R46 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 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0.07026 D59 3.13785 0.00000 0.00000 -0.00000 -0.00000 3.13785 D60 -0.05385 -0.00000 -0.00000 -0.00000 -0.00000 -0.05385 D61 0.05274 0.00000 0.00000 -0.00000 0.00000 0.05274 D62 -3.13896 -0.00000 -0.00000 -0.00000 -0.00000 -3.13896 D63 -3.10807 -0.00000 -0.00000 0.00000 0.00000 -3.10807 D64 0.08496 0.00000 -0.00000 0.00000 0.00000 0.08496 D65 0.08437 0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 -0.00000 -0.00000 -0.00000 -0.00000 -0.03646 D68 3.05114 -0.00000 -0.00000 -0.00000 -0.00000 3.05114 D69 3.06302 -0.00000 0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 0.00000 0.00000 -0.00000 0.00000 -0.04059 D71 0.08270 -0.00000 0.00000 -0.00000 0.00000 0.08270 D72 -3.11815 -0.00000 0.00000 -0.00000 0.00000 -3.11815 D73 -3.06582 -0.00000 0.00000 -0.00000 0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 -0.00000 0.00000 0.01652 D75 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D76 3.13500 -0.00000 -0.00000 0.00000 0.00000 3.13500 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-0.00360 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 0.00000 0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.195877D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200615 5.357295 7.722659 2 9 0 -0.349924 7.417940 1.469622 3 9 0 2.952299 10.149494 4.814113 4 8 0 2.729751 5.925647 5.047761 5 1 0 1.785141 5.732431 4.980049 6 7 0 5.158139 6.088288 1.631975 7 7 0 4.906015 8.150121 2.525584 8 7 0 4.745845 7.199226 3.471108 9 7 0 1.882680 7.727843 8.746254 10 7 0 -0.105239 9.146652 15.942543 11 6 0 5.151696 7.433671 1.444587 12 6 0 4.894494 5.980075 2.920973 13 6 0 4.414077 7.549005 4.828423 14 6 0 2.914224 7.317102 5.135082 15 6 0 2.014236 8.094527 4.123092 16 6 0 1.193724 7.391106 3.236058 17 6 0 0.433826 8.105573 2.322593 18 6 0 0.417220 9.501096 2.306414 19 6 0 1.256590 10.199056 3.160039 20 6 0 2.045117 9.486319 4.023921 21 6 0 2.562538 7.842267 6.470886 22 6 0 2.206059 7.121807 7.593366 23 6 0 1.769419 5.504772 9.340496 24 6 0 1.643085 6.851459 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070077 6.427765 12.128679 27 6 0 0.716121 6.893108 13.384912 28 6 0 0.558533 8.268835 13.596116 29 6 0 0.758877 9.171487 12.542729 30 6 0 1.112083 8.695797 11.291391 31 6 0 0.192523 8.752925 14.890557 32 1 0 5.339626 7.900391 0.486924 33 1 0 4.803700 5.067498 3.491972 34 1 0 1.168353 6.308358 3.198601 35 1 0 -0.298594 9.996195 1.649617 36 1 0 2.576522 8.920319 6.595972 37 1 0 1.619108 4.621714 9.947164 38 1 0 1.191565 5.359516 11.987051 39 1 0 0.562508 6.197424 14.202324 40 1 0 0.636489 10.235974 12.710070 41 1 0 1.268445 9.385571 10.469757 42 1 0 4.668005 8.597191 4.970533 43 1 0 4.998711 6.932091 5.515101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060594 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799153 4.441007 4.571679 0.966543 0.000000 6 N 6.810120 5.668606 5.611161 4.194176 4.765852 7 N 6.490659 5.410734 3.612737 4.005719 4.648600 8 N 5.286454 5.479110 3.704667 2.858754 3.632377 9 N 2.601601 7.617738 4.740275 4.200511 4.263271 10 N 9.340379 14.577852 11.584308 11.709327 11.636440 11 C 7.241161 5.501700 4.854561 4.595957 5.169856 12 C 5.540851 5.628303 4.973948 3.035177 3.737539 13 C 4.252013 5.830475 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525932 3.617725 2.362279 2.463943 2.523165 16 C 5.027903 2.346032 3.632018 2.790917 2.478404 17 C 6.311521 1.347095 4.089987 4.177307 3.810503 18 C 7.048921 2.372398 3.624307 5.064249 4.818959 19 C 6.719474 3.629463 2.369356 4.898543 4.852066 20 C 5.545600 4.066800 1.373748 3.767673 3.882453 21 C 2.805889 5.803028 2.867073 2.393048 2.697842 22 C 1.769250 6.642363 4.177082 2.860972 2.989475 23 C 1.680796 8.372723 6.592480 4.418931 4.366414 24 C 2.560247 8.511935 6.059134 4.890758 4.877705 25 C 3.989369 9.735109 7.067091 6.350120 6.313190 26 C 4.673011 10.798720 8.420030 7.290134 7.217875 27 C 6.051739 11.974391 9.437326 8.631267 8.551707 28 C 6.758031 12.190208 9.294652 9.125738 9.065016 29 C 6.313457 11.265792 8.093152 8.402046 8.371049 30 C 5.006630 10.011870 6.888742 7.019509 7.004826 31 C 8.181778 13.498072 10.540469 10.550434 10.482270 32 H 8.287134 5.793914 5.429767 5.613581 6.125569 33 H 4.975816 6.014509 5.567983 2.730963 3.430482 34 H 4.736791 2.554546 4.532843 2.450270 1.971212 35 H 8.040353 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091034 2.197066 3.374685 3.660618 37 H 2.414053 9.141372 7.660415 5.190175 5.092493 38 H 4.382149 10.827263 8.803131 7.130237 7.041980 39 H 6.736116 12.823568 10.462717 9.411526 9.314580 40 H 7.149984 11.630220 8.229009 9.037237 9.019675 41 H 4.964121 9.353776 5.950231 6.595797 6.614326 42 H 4.915194 6.231101 2.319000 3.301506 4.064215 43 H 3.896490 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929329 6.025307 0.000000 10 N 15.551498 14.356899 13.522655 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516457 12 C 1.320126 2.205802 1.345761 6.786723 14.303351 13 C 3.592297 2.430310 1.440389 4.667907 12.103734 14 C 4.337844 3.386831 2.477406 3.778010 11.369505 15 C 4.484951 3.304165 2.947599 4.639546 12.053986 16 C 4.470682 3.855124 3.565057 5.563300 12.892790 17 C 5.183196 4.477015 4.553467 6.595853 13.670314 18 C 5.880343 4.692809 5.039059 6.838386 13.650737 19 C 5.869878 4.233081 4.612011 6.140413 12.897851 20 C 5.192198 3.495021 3.581945 5.041730 12.115815 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440687 7.954818 6.795587 2.303909 7.769470 24 C 8.856844 8.010772 6.990413 1.335829 6.853889 25 C 10.279972 9.321070 8.355246 2.435633 5.383617 26 C 11.269795 10.483338 9.437159 3.713668 4.829004 27 C 12.590106 11.707275 10.705882 4.855388 3.506362 28 C 13.001993 11.894173 11.008789 5.056402 2.591694 29 C 12.161586 10.889680 10.103467 4.214293 3.507998 30 C 10.792312 9.567187 8.752188 2.829926 4.828909 31 C 14.406513 13.246619 12.391551 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955266 16.433986 33 H 2.151099 3.232173 2.132615 6.573985 13.991209 34 H 4.291985 4.220801 3.696803 5.770758 13.118156 35 H 6.711779 5.591356 6.048737 7.763093 14.319457 36 H 6.271077 4.752662 4.175273 2.554824 9.726329 37 H 9.155214 8.850608 7.639330 3.340613 7.706686 38 H 11.112714 10.540587 9.409503 4.073007 5.627612 39 H 13.384520 12.610524 11.561268 5.818396 3.488867 40 H 12.663838 11.238478 10.557797 4.853406 3.490798 41 H 10.203342 8.824293 8.115018 2.468970 5.647608 42 H 4.204853 2.496856 2.051497 4.771779 11.977929 43 H 3.976944 3.229458 2.076828 4.558862 11.818889 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344735 3.973158 3.596003 2.563570 1.398167 17 C 4.845683 4.977284 4.736175 3.831991 2.395750 18 C 5.237581 5.728983 5.113321 4.359612 2.798074 19 C 5.075626 5.575957 4.447021 3.867067 2.435270 20 C 4.529588 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825066 5.510217 3.564092 2.565697 3.609125 23 C 8.803740 7.155577 5.615328 4.720236 5.829929 24 C 9.012401 7.591639 5.669801 4.785901 5.750678 25 C 10.377494 9.017234 6.990703 6.156732 7.027682 26 C 11.481346 9.980403 8.107605 7.287126 8.231583 27 C 12.749035 11.304267 9.344441 8.548165 9.429200 28 C 13.017462 11.747240 9.604989 8.834261 9.585803 29 C 12.061743 10.948362 8.689273 7.934577 8.580563 30 C 10.717789 9.578397 7.347671 6.561148 7.249822 31 C 14.391940 13.155537 10.978045 10.229298 10.940312 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495544 3.750863 3.838001 2.795637 2.181880 35 H 6.026129 6.686832 6.188926 5.445016 3.883761 36 H 5.947976 5.246298 2.895054 2.195119 2.667064 37 H 9.627050 7.870239 6.525519 5.665561 6.792375 38 H 11.451128 9.812775 8.150117 7.331384 8.366536 39 H 13.614287 12.086448 10.224058 9.433935 10.358447 40 H 12.455967 11.492158 9.143869 8.431390 8.956571 41 H 10.017149 9.040452 6.715105 5.953648 6.519445 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541371 4.670019 4.969600 4.268684 2.993036 22 C 4.481460 5.647093 6.067357 5.479539 4.284595 23 C 6.415127 7.602562 8.202277 7.778004 6.647909 24 C 6.527359 7.605170 7.972868 7.379802 6.293844 25 C 7.833031 8.820710 9.069362 8.415768 7.410306 26 C 8.945504 9.968911 10.312540 9.731081 8.717371 27 C 10.172283 11.132145 11.385256 10.759620 9.804036 28 C 10.416558 11.275395 11.357632 10.636012 9.763150 29 C 9.485409 10.280711 10.247318 9.451905 8.621115 30 C 8.160716 9.013753 9.047716 8.270403 7.369640 31 C 11.776430 12.586938 12.608366 11.867122 11.047793 32 H 5.000561 5.242009 5.486610 5.394496 5.087171 33 H 4.300764 5.449142 6.348507 6.247004 5.236289 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896540 2.686669 37 H 7.272512 8.466183 9.145160 8.792225 7.676631 38 H 8.983722 10.075553 10.557795 10.066853 9.009467 39 H 11.049086 12.032689 12.346984 11.765494 10.798835 40 H 9.907608 10.605629 10.431883 9.570214 8.831500 41 H 7.503991 8.289226 8.208417 7.354855 6.493241 42 H 4.066162 5.018121 5.097425 4.181102 2.926800 43 H 4.458998 5.692745 6.155122 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524176 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726650 3.019099 2.506586 1.400873 27 C 7.218997 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216952 4.262233 2.791924 29 C 6.472040 5.549029 4.971950 3.755124 2.420680 30 C 5.105841 4.165288 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842312 10.005826 11.351616 33 H 4.647158 5.271561 6.603280 7.213132 8.658102 34 H 3.873561 4.588299 6.223336 6.566670 7.935348 35 H 6.005840 7.061412 9.143258 8.881434 9.916272 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202556 4.841419 2.712797 2.746678 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954633 6.192112 5.917925 4.623381 3.405000 41 H 4.477437 3.778542 4.072690 2.667574 2.149547 42 H 2.693317 3.888083 6.087810 5.899808 7.096054 43 H 2.770719 3.486270 5.205690 5.384649 6.699874 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487119 13.738614 13.958708 12.959221 11.629330 33 H 9.506997 10.858702 11.417694 10.729377 9.360745 34 H 8.931417 10.213098 10.598286 9.781509 8.437789 35 H 11.154268 12.180966 12.101127 10.975348 9.830811 36 H 6.252444 7.325325 7.314282 6.223411 4.923612 37 H 2.884833 4.218143 5.266988 5.308238 4.319973 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300034 9.451088 9.560139 8.541034 7.253107 43 H 7.708951 8.959688 9.316912 8.507564 7.182066 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836396 4.164470 0.000000 34 H 11.984573 5.223723 3.852473 0.000000 35 H 13.308245 6.126482 7.329374 4.260448 0.000000 36 H 8.632011 6.781996 5.425806 4.510810 5.821531 37 H 6.598423 10.681204 7.211786 6.970728 10.070347 38 H 4.576424 12.486609 9.235755 8.839553 11.427244 39 H 2.672291 14.623035 11.574804 11.020947 13.143157 40 H 2.674147 13.303374 11.360111 10.304227 11.102499 41 H 4.593617 10.882888 8.934947 7.896137 8.979050 42 H 10.883982 4.586868 3.829267 4.541592 6.136187 43 H 10.691775 5.131900 2.758222 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607660 2.210947 0.000000 39 H 8.326283 4.658932 2.450558 0.000000 40 H 6.548044 6.333964 4.960918 4.306063 0.000000 41 H 4.115063 4.805247 4.303163 4.959302 2.478216 42 H 2.668476 7.061660 8.473471 10.384601 8.879143 43 H 3.314865 6.033468 7.671603 9.781997 9.039480 41 42 43 41 H 0.000000 42 H 6.513066 0.000000 43 H 6.669563 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167520 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474827715 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 767 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3196 1146. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 4 cycles NFock= 4 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 0.000000173 0.000000082 0.000000168 2 9 -0.000001536 -0.000000409 0.000000712 3 9 -0.000000524 -0.000000206 -0.000000438 4 8 -0.000000575 -0.000000165 -0.000000018 5 1 -0.000000580 -0.000000154 0.000000264 6 7 -0.000001514 -0.000000540 -0.000000705 7 7 -0.000001219 -0.000000429 -0.000000820 8 7 -0.000000969 -0.000000367 -0.000000707 9 7 0.000000518 0.000000175 0.000000060 10 7 0.000002568 0.000000841 0.000000527 11 6 -0.000001538 -0.000000544 -0.000000812 12 6 -0.000001164 -0.000000420 -0.000000629 13 6 -0.000000588 -0.000000227 -0.000000613 14 6 -0.000000514 -0.000000191 -0.000000178 15 6 -0.000000767 -0.000000205 -0.000000001 16 6 -0.000001028 -0.000000298 0.000000295 17 6 -0.000001272 -0.000000349 0.000000444 18 6 -0.000001233 -0.000000328 0.000000332 19 6 -0.000000969 -0.000000333 0.000000049 20 6 -0.000000776 -0.000000240 -0.000000148 21 6 -0.000000117 -0.000000047 -0.000000123 22 6 0.000000190 0.000000055 0.000000007 23 6 0.000000627 0.000000209 0.000000290 24 6 0.000000771 0.000000259 0.000000218 25 6 0.000001160 0.000000382 0.000000274 26 6 0.000001434 0.000000466 0.000000422 27 6 0.000001797 0.000000651 0.000000482 28 6 0.000001884 0.000000631 0.000000424 29 6 0.000001603 0.000000486 0.000000305 30 6 0.000001248 0.000000416 0.000000210 31 6 0.000002298 0.000000694 0.000000343 32 1 -0.000001793 -0.000000631 -0.000000918 33 1 -0.000001024 -0.000000354 -0.000000528 34 1 -0.000001075 -0.000000295 0.000000389 35 1 -0.000001420 -0.000000390 0.000000477 36 1 -0.000000055 -0.000000046 -0.000000231 37 1 0.000000774 0.000000268 0.000000413 38 1 0.000001378 0.000000457 0.000000460 39 1 0.000002021 0.000000666 0.000000561 40 1 0.000001690 0.000000526 0.000000191 41 1 0.000001038 0.000000328 0.000000088 42 1 -0.000000517 -0.000000233 -0.000000792 43 1 -0.000000408 -0.000000191 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002568 RMS 0.000000790 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 0.000000014 Search for a local minimum. Step number 69 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 69 DE= -1.68D-11 DEPred=-1.20D-12 R= 1.41D+01 Trust test= 1.41D+01 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 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 --- 0.00064 0.00269 0.00402 0.00509 0.00659 Eigenvalues --- 0.01169 0.01502 0.01577 0.01710 0.01802 Eigenvalues --- 0.01838 0.01860 0.01958 0.02067 0.02077 Eigenvalues --- 0.02092 0.02130 0.02139 0.02145 0.02181 Eigenvalues --- 0.02191 0.02201 0.02210 0.02219 0.02310 Eigenvalues --- 0.02364 0.02415 0.02481 0.02512 0.02531 Eigenvalues --- 0.02665 0.03817 0.04695 0.04951 0.05505 Eigenvalues --- 0.05656 0.06188 0.06711 0.07085 0.07365 Eigenvalues --- 0.07631 0.08495 0.09347 0.11271 0.12729 Eigenvalues --- 0.14901 0.15440 0.15816 0.15879 0.15994 Eigenvalues --- 0.15998 0.16006 0.16031 0.16060 0.16123 Eigenvalues --- 0.16168 0.16267 0.18937 0.21200 0.22069 Eigenvalues --- 0.22685 0.23006 0.23315 0.23757 0.23838 Eigenvalues --- 0.23873 0.24021 0.24236 0.24859 0.25017 Eigenvalues --- 0.25154 0.25544 0.25867 0.26201 0.26668 Eigenvalues --- 0.27571 0.28631 0.32221 0.33655 0.34352 Eigenvalues --- 0.34517 0.34801 0.34982 0.35255 0.35342 Eigenvalues --- 0.35368 0.35390 0.35449 0.35537 0.35830 Eigenvalues --- 0.35873 0.35950 0.36275 0.36809 0.40434 Eigenvalues --- 0.40669 0.40817 0.41210 0.41986 0.42518 Eigenvalues --- 0.43302 0.44343 0.44995 0.45711 0.45986 Eigenvalues --- 0.46674 0.46775 0.47035 0.47676 0.48966 Eigenvalues --- 0.49940 0.50987 0.51729 0.52462 0.52686 Eigenvalues --- 0.54015 0.54475 0.54624 0.55800 0.57344 Eigenvalues --- 0.60041 0.66250 1.26826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.74918269D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.38811123D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 -0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 -0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 -0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 -0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 0.00000 0.00000 0.00001 0.00001 1.84598 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 -0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 -0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 0.00000 0.00000 -0.00000 -0.00000 2.15435 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 -0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 -0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 -0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00001 -0.00001 3.13751 D5 -2.86446 0.00000 0.00000 -0.00001 -0.00001 -2.86447 D6 -0.76025 -0.00000 0.00000 -0.00001 -0.00001 -0.76026 D7 1.31340 0.00000 0.00000 -0.00000 -0.00000 1.31340 D8 0.00213 0.00000 0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00502 -0.00000 0.00000 0.00000 0.00000 -0.00502 D11 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13806 D12 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10797 -0.00000 0.00000 -0.00000 -0.00000 -3.10797 D14 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13258 0.00000 0.00000 -0.00000 -0.00000 -3.13258 D16 0.00642 0.00000 0.00000 -0.00000 -0.00000 0.00642 D17 -3.13658 0.00000 0.00000 -0.00000 -0.00000 -3.13658 D18 3.10576 0.00000 0.00000 0.00000 0.00000 3.10576 D19 -0.03724 0.00000 0.00000 0.00000 0.00000 -0.03724 D20 1.78166 0.00000 0.00000 0.00000 0.00000 1.78166 D21 -0.33354 -0.00000 0.00000 0.00000 0.00000 -0.33354 D22 -2.41290 0.00000 0.00000 0.00000 0.00000 -2.41290 D23 -1.31351 0.00000 0.00000 0.00000 0.00000 -1.31351 D24 2.85448 -0.00000 0.00000 0.00000 0.00000 2.85448 D25 0.77512 -0.00000 0.00000 0.00000 0.00000 0.77512 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08017 0.00000 0.00000 0.00001 0.00001 -3.08016 D28 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00794 D29 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D30 1.14861 -0.00000 0.00000 -0.00000 -0.00000 1.14861 D31 -0.97064 -0.00000 0.00000 -0.00000 -0.00000 -0.97064 D32 -3.01505 -0.00000 0.00000 -0.00000 -0.00000 -3.01505 D33 -3.04476 0.00000 0.00000 -0.00000 -0.00000 -3.04476 D34 1.11917 -0.00000 0.00000 -0.00000 -0.00000 1.11917 D35 -0.92523 -0.00000 0.00000 -0.00000 -0.00000 -0.92524 D36 -0.95396 0.00000 0.00000 -0.00000 -0.00000 -0.95396 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16557 0.00000 0.00000 -0.00000 -0.00000 1.16557 D39 -0.04179 0.00000 0.00000 -0.00000 -0.00000 -0.04180 D40 -3.12766 0.00000 0.00000 -0.00000 -0.00000 -3.12766 D41 2.00511 -0.00000 0.00000 -0.00001 -0.00001 2.00510 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08077 D43 -2.17969 -0.00000 0.00000 -0.00001 -0.00001 -2.17969 D44 1.01763 -0.00000 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-3.13896 D63 -3.10807 0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08496 0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 -0.00000 0.00000 -0.00000 -0.00000 0.08436 D66 -3.00578 -0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 -0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00001 -0.00001 0.08269 D72 -3.11815 0.00000 0.00000 -0.00001 -0.00001 -3.11816 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 -0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13213 0.00000 0.00000 0.00001 0.00001 -3.13212 D78 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00026 D79 -3.09284 0.00000 0.00000 0.00007 0.00007 -3.09277 D80 0.04956 0.00000 0.00000 0.00007 0.00007 0.04963 D81 0.05903 0.00000 0.00000 0.00007 0.00007 0.05910 D82 -3.08176 0.00000 0.00000 0.00007 0.00007 -3.08169 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-7.064674D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200583 5.357299 7.722653 2 9 0 -0.349895 7.417973 1.469575 3 9 0 2.952300 10.149498 4.814119 4 8 0 2.729716 5.925651 5.047757 5 1 0 1.785104 5.732444 4.980041 6 7 0 5.158140 6.088265 1.631997 7 7 0 4.906027 8.150102 2.525601 8 7 0 4.745838 7.199209 3.471123 9 7 0 1.882662 7.727847 8.746253 10 7 0 -0.105205 9.146638 15.942562 11 6 0 5.151712 7.433647 1.444606 12 6 0 4.894480 5.980056 2.920992 13 6 0 4.414060 7.548994 4.828435 14 6 0 2.914202 7.317105 5.135080 15 6 0 2.014233 8.094539 4.123080 16 6 0 1.193729 7.391125 3.236033 17 6 0 0.433849 8.105599 2.322558 18 6 0 0.417254 9.501122 2.306381 19 6 0 1.256617 10.199074 3.160019 20 6 0 2.045126 9.486330 4.023912 21 6 0 2.562513 7.842271 6.470883 22 6 0 2.206033 7.121811 7.593363 23 6 0 1.769399 5.504775 9.340493 24 6 0 1.643073 6.851462 9.725531 25 6 0 1.270719 7.321067 11.068400 26 6 0 1.070162 6.427767 12.128702 27 6 0 0.716215 6.893108 13.384938 28 6 0 0.558550 8.268827 13.596127 29 6 0 0.758808 9.171477 12.542722 30 6 0 1.112006 8.695790 11.291380 31 6 0 0.192550 8.752914 14.890572 32 1 0 5.339656 7.900364 0.486945 33 1 0 4.803672 5.067480 3.491991 34 1 0 1.168351 6.308378 3.198574 35 1 0 -0.298545 9.996227 1.649572 36 1 0 2.576500 8.920323 6.595969 37 1 0 1.619083 4.621718 9.947160 38 1 0 1.191716 5.359524 11.987086 39 1 0 0.562670 6.197426 14.202365 40 1 0 0.636361 10.235959 12.710051 41 1 0 1.268303 9.385562 10.469732 42 1 0 4.667996 8.597177 4.970545 43 1 0 4.998682 6.932075 5.515120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060616 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785333 4.951203 4.236155 0.000000 5 H 2.799156 4.441013 4.571678 0.966543 0.000000 6 N 6.810106 5.668593 5.611171 4.194175 4.765856 7 N 6.490649 5.410722 3.612748 4.005718 4.648603 8 N 5.286441 5.479101 3.704676 2.858753 3.632379 9 N 2.601601 7.617767 4.740274 4.200510 4.263273 10 N 9.340377 14.577912 11.584313 11.709326 11.636444 11 C 7.241150 5.501686 4.854572 4.595956 5.169859 12 C 5.540836 5.628293 4.973956 3.035176 3.737542 13 C 4.252000 5.830469 2.983215 2.349544 3.199101 14 C 3.323496 4.909218 2.850775 1.406344 1.951934 15 C 4.525940 3.617725 2.362279 2.463943 2.523167 16 C 5.027919 2.346032 3.632018 2.790916 2.478409 17 C 6.311539 1.347095 4.089987 4.177306 3.810508 18 C 7.048939 2.372398 3.624307 5.064248 4.818963 19 C 6.719486 3.629463 2.369356 4.898543 4.852068 20 C 5.545606 4.066800 1.373748 3.767672 3.882454 21 C 2.805888 5.803036 2.867071 2.393048 2.697840 22 C 1.769251 6.642383 4.177080 2.860970 2.989476 23 C 1.680796 8.372758 6.592478 4.418929 4.366419 24 C 2.560246 8.511972 6.059133 4.890756 4.877709 25 C 3.989368 9.735154 7.067091 6.350119 6.313195 26 C 4.673010 10.798799 8.420026 7.290132 7.217892 27 C 6.051738 11.974471 9.437325 8.631266 8.551722 28 C 6.758030 12.190262 9.294656 9.125737 9.065021 29 C 6.313456 11.265815 8.093160 8.402045 8.371043 30 C 5.006630 10.011885 6.888749 7.019508 7.004818 31 C 8.181776 13.498129 10.540473 10.550433 10.482275 32 H 8.287125 5.793898 5.429780 5.613580 6.125572 33 H 4.975798 6.014501 5.567989 2.730963 3.430484 34 H 4.736807 2.554547 4.532843 2.450268 1.971220 35 H 8.040373 2.585040 4.539366 6.106358 5.797711 36 H 3.755778 6.091039 2.197064 3.374685 3.660615 37 H 2.414054 9.141410 7.660414 5.190174 5.092499 38 H 4.382146 10.827364 8.803122 7.130234 7.042006 39 H 6.736114 12.823667 10.462713 9.411525 9.314601 40 H 7.149983 11.630222 8.229022 9.037237 9.019662 41 H 4.964121 9.353758 5.950244 6.595796 6.614307 42 H 4.915184 6.231095 2.319005 3.301506 4.064216 43 H 3.896470 6.723823 3.876969 2.525772 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001851 6.929326 6.025299 0.000000 10 N 15.551486 14.356893 13.522643 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005454 15.516450 12 C 1.320126 2.205803 1.345761 6.786714 14.303335 13 C 3.592297 2.430310 1.440389 4.667897 12.103720 14 C 4.337844 3.386832 2.477406 3.778010 11.369506 15 C 4.484951 3.304164 2.947597 4.639558 12.054006 16 C 4.470674 3.855116 3.565050 5.563321 12.892825 17 C 5.183188 4.477006 4.553460 6.595879 13.670363 18 C 5.880339 4.692803 5.039055 6.838412 13.650789 19 C 5.869879 4.233081 4.612011 6.140433 12.897891 20 C 5.192202 3.495025 3.581947 5.041742 12.115838 21 C 5.764428 4.599138 3.765501 2.377520 9.926268 22 C 6.732090 5.833486 4.842464 1.342015 8.896678 23 C 8.440672 7.954807 6.795572 2.303909 7.769467 24 C 8.856831 8.010764 6.990400 1.335829 6.853888 25 C 10.279959 9.321062 8.355233 2.435634 5.383616 26 C 11.269766 10.483313 9.437128 3.713667 4.829004 27 C 12.590079 11.707253 10.705853 4.855387 3.506361 28 C 13.001980 11.894167 11.008776 5.056403 2.591694 29 C 12.161588 10.889690 10.103472 4.214296 3.507998 30 C 10.792316 9.567197 8.752195 2.829929 4.828908 31 C 14.406500 13.246613 12.391539 6.454448 1.162050 32 H 2.151231 2.099171 3.122429 8.955264 16.433984 33 H 2.151099 3.232173 2.132615 6.573973 13.991187 34 H 4.291972 4.220789 3.696793 5.770777 13.118189 35 H 6.711772 5.591348 6.048732 7.763124 14.319523 36 H 6.271080 4.752667 4.175275 2.554825 9.726333 37 H 9.155197 8.850596 7.639314 3.340612 7.706679 38 H 11.112671 10.540547 9.409455 4.073003 5.627613 39 H 13.384484 12.610492 11.561229 5.818395 3.488867 40 H 12.663851 11.238500 10.557814 4.853410 3.490797 41 H 10.203360 8.824320 8.115042 2.468975 5.647608 42 H 4.204853 2.496856 2.051497 4.771770 11.977917 43 H 3.976944 3.229458 2.076828 4.558843 11.818862 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317364 3.257513 1.548347 0.000000 15 C 4.177891 3.769865 2.560140 1.561567 0.000000 16 C 4.344727 3.973151 3.595998 2.563569 1.398167 17 C 4.845674 4.977277 4.736170 3.831991 2.395750 18 C 5.237576 5.728980 5.113318 4.359612 2.798074 19 C 5.075627 5.575957 4.447020 3.867066 2.435270 20 C 4.529592 4.650722 3.164234 2.587571 1.395662 21 C 5.668720 4.637633 2.492363 1.477787 2.424134 22 C 6.825062 5.510209 3.564084 2.565696 3.609134 23 C 8.803728 7.155559 5.615312 4.720235 5.829941 24 C 9.012392 7.591624 5.669786 4.785900 5.750692 25 C 10.377485 9.017218 6.990688 6.156732 7.027698 26 C 11.481321 9.980370 8.107571 7.287122 8.231608 27 C 12.749013 11.304235 9.344410 8.548162 9.429225 28 C 13.017454 11.747224 9.604975 8.834262 9.585823 29 C 12.061750 10.948362 8.689277 7.934581 8.580574 30 C 10.717798 9.578399 7.347678 6.561152 7.249830 31 C 14.391933 13.155521 10.978032 10.229299 10.940332 32 H 1.081787 3.132148 4.452946 5.275242 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495531 3.750851 3.837994 2.795635 2.181879 35 H 6.026120 6.686826 6.188923 5.445016 3.883761 36 H 5.947980 5.246300 2.895056 2.195119 2.667067 37 H 9.627037 7.870220 6.525503 5.665560 6.792388 38 H 11.451089 9.812726 8.150065 7.331375 8.366565 39 H 13.614255 12.086406 10.224016 9.433930 10.358477 40 H 12.455986 11.492170 9.143887 8.431397 8.956577 41 H 10.017172 9.040471 6.715133 5.953655 6.519443 42 H 3.744333 3.331859 1.087827 2.177487 2.830778 43 H 4.104153 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541378 4.670027 4.969608 4.268689 2.993039 22 C 4.481475 5.647111 6.067374 5.479551 4.284603 23 C 6.415150 7.602591 8.202306 7.778024 6.647920 24 C 6.527384 7.605202 7.972899 7.379825 6.293857 25 C 7.833059 8.820748 9.069401 8.415796 7.410323 26 C 8.945551 9.968975 10.312603 9.731125 8.717395 27 C 10.172331 11.132210 11.385321 10.759666 9.804061 28 C 10.416591 11.275440 11.357679 10.636047 9.763171 29 C 9.485424 10.280731 10.247341 9.451925 8.621129 30 C 8.160726 9.013767 9.047732 8.270418 7.369651 31 C 11.776464 12.586986 12.608417 11.867160 11.047815 32 H 5.000553 5.241998 5.486604 5.394498 5.087176 33 H 4.300759 5.449137 6.348505 6.247004 5.236291 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395629 2.136302 1.090364 2.177412 3.374948 36 H 3.942040 4.849409 4.837380 3.896544 2.686671 37 H 7.272536 8.466213 9.145189 8.792245 7.676642 38 H 8.983782 10.075633 10.557872 10.066904 9.009493 39 H 11.049144 12.032769 12.347064 11.765549 10.798864 40 H 9.907611 10.605633 10.431891 9.570224 8.831510 41 H 7.503982 8.289213 8.208407 7.354852 6.493242 42 H 4.066157 5.018116 5.097421 4.181099 2.926800 43 H 4.458995 5.692742 6.155119 5.497530 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380616 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019871 4.726648 3.019098 2.506586 1.400873 27 C 7.218995 5.984497 4.403884 3.775190 2.420118 28 C 7.413968 6.329536 5.216949 4.262232 2.791923 29 C 6.472045 5.549031 4.971948 3.755124 2.420680 30 C 5.105846 4.165290 3.797460 2.476987 1.401704 31 C 8.794155 7.743635 6.621196 5.691852 4.221567 32 H 6.597228 7.805569 9.842302 10.005819 11.351610 33 H 4.647155 5.271551 6.603258 7.213113 8.658082 34 H 3.873567 4.588314 6.223359 6.566694 7.935375 35 H 6.005848 7.061432 9.143292 8.881472 9.916319 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483582 1.081864 2.240860 2.943641 38 H 6.202549 4.841415 2.712797 2.746676 2.167458 39 H 8.153570 6.872702 5.057050 4.651567 3.403768 40 H 6.954640 6.192115 5.917922 4.623381 3.405000 41 H 4.477446 3.778546 4.072688 2.667574 2.149546 42 H 2.693317 3.888076 6.087796 5.899794 7.096040 43 H 2.770715 3.486256 5.205664 5.384624 6.699847 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487098 13.738596 13.958703 12.959231 11.629340 33 H 9.506958 10.858666 11.417672 10.729372 9.360743 34 H 8.931465 10.213145 10.598317 9.781521 8.437797 35 H 11.154345 12.181046 12.101185 10.975378 9.830832 36 H 6.252441 7.325323 7.314285 6.223419 4.923621 37 H 2.884831 4.218139 5.266981 5.308231 4.319968 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145392 1.084122 42 H 8.299997 9.451054 9.560126 8.541043 7.253120 43 H 7.708895 8.959636 9.316885 8.507563 7.182070 31 32 33 34 35 31 C 0.000000 32 H 15.319400 0.000000 33 H 12.836375 4.164470 0.000000 34 H 11.984605 5.223710 3.852463 0.000000 35 H 13.308308 6.126472 7.329370 4.260449 0.000000 36 H 8.632014 6.782001 5.425806 4.510813 5.821537 37 H 6.598416 10.681192 7.211763 6.970753 10.070383 38 H 4.576424 12.486574 9.235700 8.839615 11.427339 39 H 2.672291 14.623007 11.574756 11.021005 13.143256 40 H 2.674147 13.303395 11.360118 10.304227 11.102509 41 H 4.593617 10.882912 8.934961 7.896125 8.979039 42 H 10.883970 4.586867 3.829267 4.541585 6.136182 43 H 10.691747 5.131900 2.758223 4.519603 7.238238 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607651 2.210949 0.000000 39 H 8.326279 4.658930 2.450559 0.000000 40 H 6.548056 6.333957 4.960919 4.306063 0.000000 41 H 4.115077 4.805241 4.303163 4.959302 2.478216 42 H 2.668480 7.061646 8.473415 10.384555 8.879169 43 H 3.314865 6.033442 7.671522 9.781929 9.039498 41 42 43 41 H 0.000000 42 H 6.513103 0.000000 43 H 6.669596 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585081 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6471129704 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3166 3046. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3289 3185. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 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 0.000000181 0.000000098 0.000000209 2 9 -0.000001536 -0.000000407 0.000000704 3 9 -0.000000526 -0.000000215 -0.000000447 4 8 -0.000000531 -0.000000132 -0.000000032 5 1 -0.000000633 -0.000000171 0.000000266 6 7 -0.000001474 -0.000000500 -0.000000758 7 7 -0.000001222 -0.000000455 -0.000000798 8 7 -0.000000955 -0.000000355 -0.000000724 9 7 0.000000541 0.000000156 0.000000037 10 7 0.000002581 0.000000822 0.000000474 11 6 -0.000001566 -0.000000580 -0.000000825 12 6 -0.000001201 -0.000000375 -0.000000579 13 6 -0.000000605 -0.000000246 -0.000000606 14 6 -0.000000486 -0.000000193 -0.000000208 15 6 -0.000000734 -0.000000310 0.000000078 16 6 -0.000001024 -0.000000295 0.000000283 17 6 -0.000001253 -0.000000323 0.000000462 18 6 -0.000001258 -0.000000426 0.000000311 19 6 -0.000001021 -0.000000158 -0.000000009 20 6 -0.000000723 -0.000000267 -0.000000090 21 6 -0.000000115 0.000000003 -0.000000195 22 6 0.000000134 0.000000007 0.000000089 23 6 0.000000668 0.000000194 0.000000221 24 6 0.000000790 0.000000268 0.000000244 25 6 0.000001146 0.000000404 0.000000231 26 6 0.000001422 0.000000474 0.000000434 27 6 0.000001779 0.000000609 0.000000456 28 6 0.000001900 0.000000592 0.000000387 29 6 0.000001638 0.000000500 0.000000276 30 6 0.000001259 0.000000404 0.000000188 31 6 0.000002254 0.000000752 0.000000498 32 1 -0.000001793 -0.000000635 -0.000000921 33 1 -0.000001026 -0.000000374 -0.000000527 34 1 -0.000001090 -0.000000292 0.000000373 35 1 -0.000001422 -0.000000376 0.000000494 36 1 -0.000000052 -0.000000037 -0.000000214 37 1 0.000000763 0.000000271 0.000000391 38 1 0.000001336 0.000000464 0.000000480 39 1 0.000002001 0.000000660 0.000000564 40 1 0.000001706 0.000000544 0.000000201 41 1 0.000001058 0.000000330 0.000000107 42 1 -0.000000514 -0.000000228 -0.000000786 43 1 -0.000000394 -0.000000200 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002581 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000027 Search for a local minimum. Step number 70 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 70 DE= 4.41D-11 DEPred=-7.06D-12 R=-6.24D+00 Trust test=-6.24D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 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 --- 0.00065 0.00277 0.00399 0.00511 0.00663 Eigenvalues --- 0.01170 0.01507 0.01578 0.01711 0.01802 Eigenvalues --- 0.01825 0.01862 0.01945 0.02067 0.02077 Eigenvalues --- 0.02094 0.02129 0.02139 0.02145 0.02181 Eigenvalues --- 0.02192 0.02201 0.02210 0.02219 0.02317 Eigenvalues --- 0.02363 0.02416 0.02478 0.02511 0.02529 Eigenvalues --- 0.02674 0.03811 0.04688 0.04946 0.05502 Eigenvalues --- 0.05663 0.06194 0.06709 0.07105 0.07357 Eigenvalues --- 0.07635 0.08495 0.09342 0.11323 0.12733 Eigenvalues --- 0.14950 0.15444 0.15804 0.15876 0.15991 Eigenvalues --- 0.15999 0.16005 0.16031 0.16061 0.16117 Eigenvalues --- 0.16172 0.16260 0.18908 0.21134 0.22070 Eigenvalues --- 0.22685 0.23004 0.23328 0.23753 0.23821 Eigenvalues --- 0.23866 0.24024 0.24242 0.24856 0.25013 Eigenvalues --- 0.25148 0.25548 0.25868 0.26243 0.26684 Eigenvalues --- 0.27581 0.28635 0.32227 0.33746 0.34350 Eigenvalues --- 0.34515 0.34787 0.34983 0.35254 0.35343 Eigenvalues --- 0.35367 0.35389 0.35449 0.35538 0.35830 Eigenvalues --- 0.35869 0.35955 0.36226 0.36772 0.40431 Eigenvalues --- 0.40645 0.40827 0.41219 0.41988 0.42518 Eigenvalues --- 0.43287 0.44381 0.44986 0.45706 0.45987 Eigenvalues --- 0.46678 0.46782 0.47030 0.47674 0.48987 Eigenvalues --- 0.49962 0.51037 0.51720 0.52497 0.52686 Eigenvalues --- 0.53999 0.54482 0.54650 0.55798 0.57343 Eigenvalues --- 0.60043 0.66329 1.26820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.62315262D-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: 0.34518 0.65482 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 0.00000 3.17624 R3 2.54564 0.00000 -0.00000 0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 -0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 -0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92595 -0.00000 -0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 -0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 0.00000 2.95093 R22 2.79261 -0.00000 -0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 -0.00000 0.00000 -0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 -0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 -0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 -0.00000 0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 -0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 0.00000 0.00000 -0.00000 0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 0.00000 0.00000 -0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 -0.00000 -0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 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3.13785 0.00000 -0.00000 -0.00000 -0.00000 3.13785 D60 -0.05385 -0.00000 -0.00000 -0.00000 -0.00000 -0.05385 D61 0.05274 -0.00000 -0.00000 -0.00000 -0.00000 0.05274 D62 -3.13896 -0.00000 -0.00000 -0.00000 -0.00000 -3.13896 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08436 0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 -0.00000 -0.00000 -0.00000 -0.00000 -0.03646 D68 3.05114 -0.00000 -0.00000 -0.00000 -0.00000 3.05114 D69 3.06302 0.00000 -0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 -0.00000 -0.00000 -0.00000 -0.00000 -0.04059 D71 0.08269 -0.00000 0.00000 0.00000 0.00001 0.08270 D72 -3.11816 0.00000 0.00001 0.00000 0.00001 -3.11815 D73 -3.06582 -0.00000 0.00000 0.00000 0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D76 3.13500 -0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13212 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0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D97 3.13931 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 -0.00000 0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.467420D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200605 5.357296 7.722657 2 9 0 -0.349916 7.417952 1.469609 3 9 0 2.952301 10.149495 4.814116 4 8 0 2.729740 5.925648 5.047759 5 1 0 1.785130 5.732435 4.980047 6 7 0 5.158138 6.088281 1.631981 7 7 0 4.906019 8.150114 2.525589 8 7 0 4.745843 7.199220 3.471112 9 7 0 1.882675 7.727844 8.746253 10 7 0 -0.105231 9.146648 15.942548 11 6 0 5.151700 7.433663 1.444592 12 6 0 4.894489 5.980069 2.920978 13 6 0 4.414073 7.549001 4.828426 14 6 0 2.914218 7.317102 5.135081 15 6 0 2.014236 8.094531 4.123089 16 6 0 1.193725 7.391112 3.236051 17 6 0 0.433833 8.105582 2.322584 18 6 0 0.417231 9.501105 2.306406 19 6 0 1.256599 10.199062 3.160034 20 6 0 2.045121 9.486322 4.023919 21 6 0 2.562532 7.842268 6.470885 22 6 0 2.206052 7.121808 7.593365 23 6 0 1.769413 5.504773 9.340495 24 6 0 1.643082 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070106 6.427766 12.128687 27 6 0 0.716152 6.893109 13.384920 28 6 0 0.558538 8.268833 13.596119 29 6 0 0.758852 9.171484 12.542726 30 6 0 1.112056 8.695795 11.291387 31 6 0 0.192530 8.752922 14.890561 32 1 0 5.339634 7.900382 0.486929 33 1 0 4.803691 5.067492 3.491977 34 1 0 1.168352 6.308365 3.198593 35 1 0 -0.298579 9.996206 1.649606 36 1 0 2.576517 8.920320 6.595971 37 1 0 1.619099 4.621715 9.947163 38 1 0 1.191616 5.359519 11.987063 39 1 0 0.562562 6.197426 14.202337 40 1 0 0.636444 10.235969 12.710062 41 1 0 1.268396 9.385568 10.469748 42 1 0 4.668003 8.597185 4.970536 43 1 0 4.998703 6.932085 5.515106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060600 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441009 4.571678 0.966543 0.000000 6 N 6.810116 5.668602 5.611164 4.194175 4.765853 7 N 6.490656 5.410730 3.612740 4.005719 4.648600 8 N 5.286450 5.479107 3.704669 2.858754 3.632378 9 N 2.601601 7.617746 4.740274 4.200511 4.263272 10 N 9.340379 14.577868 11.584309 11.709327 11.636441 11 C 7.241158 5.501695 4.854564 4.595956 5.169856 12 C 5.540847 5.628300 4.973950 3.035177 3.737540 13 C 4.252009 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617725 2.362279 2.463943 2.523165 16 C 5.027908 2.346032 3.632018 2.790917 2.478405 17 C 6.311526 1.347095 4.089987 4.177306 3.810504 18 C 7.048926 2.372398 3.624307 5.064249 4.818960 19 C 6.719478 3.629463 2.369356 4.898543 4.852067 20 C 5.545601 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803030 2.867072 2.393048 2.697841 22 C 1.769251 6.642369 4.177081 2.860971 2.989476 23 C 1.680796 8.372733 6.592479 4.418930 4.366416 24 C 2.560246 8.511945 6.059133 4.890757 4.877706 25 C 3.989369 9.735122 7.067090 6.350120 6.313191 26 C 4.673011 10.798744 8.420029 7.290133 7.217880 27 C 6.051739 11.974415 9.437325 8.631267 8.551712 28 C 6.758031 12.190223 9.294653 9.125738 9.065017 29 C 6.313457 11.265796 8.093154 8.402046 8.371046 30 C 5.006630 10.011871 6.888744 7.019509 7.004823 31 C 8.181777 13.498087 10.540469 10.550434 10.482271 32 H 8.287131 5.793909 5.429771 5.613581 6.125569 33 H 4.975811 6.014507 5.567985 2.730964 3.430483 34 H 4.736796 2.554546 4.532843 2.450270 1.971214 35 H 8.040358 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091036 2.197065 3.374685 3.660617 37 H 2.414053 9.141383 7.660414 5.190175 5.092495 38 H 4.382148 10.827295 8.803128 7.130236 7.041989 39 H 6.736116 12.823598 10.462715 9.411526 9.314587 40 H 7.149983 11.630216 8.229013 9.037237 9.019670 41 H 4.964121 9.353767 5.950235 6.595797 6.614319 42 H 4.915191 6.231099 2.319001 3.301506 4.064215 43 H 3.896484 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025305 0.000000 10 N 15.551495 14.356897 13.522652 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786721 14.303346 13 C 3.592297 2.430310 1.440389 4.667904 12.103730 14 C 4.337844 3.386831 2.477406 3.778010 11.369505 15 C 4.484951 3.304165 2.947598 4.639549 12.053991 16 C 4.470680 3.855121 3.565055 5.563306 12.892799 17 C 5.183194 4.477012 4.553465 6.595860 13.670327 18 C 5.880342 4.692807 5.039058 6.838393 13.650750 19 C 5.869879 4.233080 4.612011 6.140418 12.897861 20 C 5.192199 3.495022 3.581945 5.041733 12.115820 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833489 4.842469 1.342015 8.896677 23 C 8.440683 7.954814 6.795583 2.303909 7.769469 24 C 8.856840 8.010770 6.990410 1.335829 6.853888 25 C 10.279968 9.321068 8.355243 2.435634 5.383617 26 C 11.269787 10.483330 9.437150 3.713668 4.829004 27 C 12.590098 11.707268 10.705873 4.855388 3.506361 28 C 13.001989 11.894171 11.008786 5.056402 2.591694 29 C 12.161587 10.889684 10.103470 4.214294 3.507998 30 C 10.792314 9.567191 8.752191 2.829927 4.828908 31 C 14.406509 13.246618 12.391548 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573982 13.991203 34 H 4.291982 4.220797 3.696800 5.770764 13.118165 35 H 6.711777 5.591353 6.048736 7.763101 14.319474 36 H 6.271078 4.752663 4.175273 2.554825 9.726330 37 H 9.155209 8.850604 7.639325 3.340612 7.706684 38 H 11.112701 10.540574 9.409488 4.073006 5.627612 39 H 13.384509 12.610514 11.561256 5.818396 3.488867 40 H 12.663843 11.238486 10.557804 4.853407 3.490797 41 H 10.203348 8.824302 8.115027 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771776 11.977926 43 H 3.976944 3.229458 2.076828 4.558857 11.818882 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769865 2.560141 1.561567 0.000000 16 C 4.344732 3.973156 3.596001 2.563570 1.398167 17 C 4.845680 4.977282 4.736173 3.831991 2.395750 18 C 5.237580 5.728983 5.113320 4.359612 2.798074 19 C 5.075627 5.575957 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492365 1.477787 2.424131 22 C 6.825065 5.510215 3.564090 2.565697 3.609127 23 C 8.803736 7.155572 5.615324 4.720236 5.829932 24 C 9.012398 7.591635 5.669797 4.785901 5.750681 25 C 10.377491 9.017230 6.990699 6.156732 7.027686 26 C 11.481338 9.980393 8.107595 7.287125 8.231590 27 C 12.749029 11.304257 9.344432 8.548164 9.429207 28 C 13.017460 11.747236 9.604985 8.834262 9.585808 29 C 12.061746 10.948363 8.689275 7.934578 8.580565 30 C 10.717792 9.578399 7.347674 6.561149 7.249823 31 C 14.391938 13.155533 10.978042 10.229298 10.940317 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495540 3.750860 3.837999 2.795637 2.181880 35 H 6.026126 6.686831 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627047 7.870233 6.525515 5.665560 6.792379 38 H 11.451115 9.812760 8.150101 7.331381 8.366545 39 H 13.614277 12.086435 10.224045 9.433933 10.358456 40 H 12.455974 11.492163 9.143876 8.431392 8.956572 41 H 10.017156 9.040459 6.715115 5.953650 6.519442 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670021 4.969602 4.268685 2.993037 22 C 4.481464 5.647098 6.067362 5.479542 4.284597 23 C 6.415133 7.602570 8.202285 7.778009 6.647912 24 C 6.527366 7.605179 7.972876 7.379808 6.293847 25 C 7.833039 8.820720 9.069372 8.415775 7.410311 26 C 8.945518 9.968930 10.312559 9.731094 8.717378 27 C 10.172297 11.132165 11.385275 10.759633 9.804043 28 C 10.416567 11.275407 11.357644 10.636021 9.763156 29 C 9.485412 10.280714 10.247322 9.451908 8.621118 30 C 8.160717 9.013755 9.047718 8.270405 7.369642 31 C 11.776439 12.586951 12.608379 11.867132 11.047799 32 H 5.000558 5.242005 5.486608 5.394497 5.087172 33 H 4.300763 5.449141 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686669 37 H 7.272518 8.466191 9.145168 8.792231 7.676634 38 H 8.983741 10.075578 10.557819 10.066869 9.009475 39 H 11.049104 12.032713 12.347008 11.765511 10.798843 40 H 9.907606 10.605626 10.431881 9.570214 8.831502 41 H 7.503986 8.289219 8.208409 7.354851 6.493239 42 H 4.066160 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221567 32 H 6.597227 7.805571 9.842309 10.005823 11.351614 33 H 4.647157 5.271558 6.603274 7.213127 8.658097 34 H 3.873563 4.588304 6.223342 6.566676 7.935355 35 H 6.005842 7.061417 9.143267 8.881444 9.916285 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202554 4.841418 2.712798 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477440 3.778543 4.072690 2.667574 2.149547 42 H 2.693317 3.888081 6.087806 5.899804 7.096050 43 H 2.770718 3.486266 5.205683 5.384642 6.699867 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487113 13.738608 13.958706 12.959224 11.629334 33 H 9.506985 10.858692 11.417688 10.729377 9.360745 34 H 8.931432 10.213112 10.598294 9.781511 8.437790 35 H 11.154291 12.180989 12.101142 10.975354 9.830814 36 H 6.252443 7.325324 7.314283 6.223414 4.923615 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300022 9.451077 9.560136 8.541038 7.253112 43 H 7.708934 8.959673 9.316905 8.507566 7.182069 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836390 4.164470 0.000000 34 H 11.984581 5.223718 3.852470 0.000000 35 H 13.308261 6.126479 7.329373 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821532 37 H 6.598421 10.681201 7.211780 6.970735 10.070357 38 H 4.576424 12.486597 9.235738 8.839573 11.427273 39 H 2.672291 14.623026 11.574789 11.020965 13.143187 40 H 2.674147 13.303381 11.360115 10.304225 11.102497 41 H 4.593617 10.882896 8.934953 7.896130 8.979042 42 H 10.883979 4.586868 3.829267 4.541590 6.136186 43 H 10.691767 5.131900 2.758222 4.519607 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607657 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548047 6.333962 4.960918 4.306063 0.000000 41 H 4.115067 4.805245 4.303163 4.959302 2.478216 42 H 2.668477 7.061656 8.473453 10.384587 8.879152 43 H 3.314865 6.033461 7.671577 9.781976 9.039488 41 42 43 41 H 0.000000 42 H 6.513079 0.000000 43 H 6.669576 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474156373 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000045 -0.000026 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 62. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 941 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1711 224. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 6 cycles NFock= 6 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 0.000000165 0.000000068 0.000000201 2 9 -0.000001529 -0.000000402 0.000000721 3 9 -0.000000513 -0.000000189 -0.000000429 4 8 -0.000000558 -0.000000174 -0.000000015 5 1 -0.000000595 -0.000000159 0.000000266 6 7 -0.000001516 -0.000000528 -0.000000722 7 7 -0.000001218 -0.000000457 -0.000000807 8 7 -0.000000973 -0.000000359 -0.000000689 9 7 0.000000519 0.000000151 0.000000077 10 7 0.000002578 0.000000826 0.000000490 11 6 -0.000001534 -0.000000547 -0.000000831 12 6 -0.000001163 -0.000000399 -0.000000621 13 6 -0.000000581 -0.000000241 -0.000000634 14 6 -0.000000506 -0.000000161 -0.000000190 15 6 -0.000000763 -0.000000260 0.000000001 16 6 -0.000001037 -0.000000283 0.000000283 17 6 -0.000001275 -0.000000349 0.000000443 18 6 -0.000001260 -0.000000380 0.000000312 19 6 -0.000000989 -0.000000242 0.000000026 20 6 -0.000000754 -0.000000266 -0.000000126 21 6 -0.000000117 -0.000000055 -0.000000122 22 6 0.000000180 0.000000057 0.000000036 23 6 0.000000630 0.000000225 0.000000278 24 6 0.000000768 0.000000258 0.000000194 25 6 0.000001164 0.000000374 0.000000270 26 6 0.000001441 0.000000477 0.000000396 27 6 0.000001806 0.000000557 0.000000455 28 6 0.000001898 0.000000604 0.000000375 29 6 0.000001624 0.000000538 0.000000227 30 6 0.000001256 0.000000398 0.000000189 31 6 0.000002247 0.000000763 0.000000524 32 1 -0.000001793 -0.000000631 -0.000000918 33 1 -0.000001023 -0.000000363 -0.000000524 34 1 -0.000001074 -0.000000291 0.000000389 35 1 -0.000001410 -0.000000386 0.000000484 36 1 -0.000000055 -0.000000035 -0.000000231 37 1 0.000000780 0.000000282 0.000000403 38 1 0.000001365 0.000000463 0.000000465 39 1 0.000002008 0.000000664 0.000000574 40 1 0.000001694 0.000000543 0.000000205 41 1 0.000001044 0.000000326 0.000000103 42 1 -0.000000518 -0.000000229 -0.000000787 43 1 -0.000000410 -0.000000190 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002578 RMS 0.000000790 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 0.000000008 Search for a local minimum. Step number 71 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 71 DE= -1.27D-11 DEPred=-1.47D-11 R= 8.68D-01 Trust test= 8.68D-01 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 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 --- 0.00063 0.00271 0.00400 0.00510 0.00664 Eigenvalues --- 0.01172 0.01505 0.01578 0.01710 0.01802 Eigenvalues --- 0.01838 0.01860 0.01955 0.02067 0.02077 Eigenvalues --- 0.02093 0.02130 0.02139 0.02145 0.02181 Eigenvalues --- 0.02192 0.02201 0.02210 0.02219 0.02312 Eigenvalues --- 0.02364 0.02416 0.02481 0.02512 0.02533 Eigenvalues --- 0.02676 0.03814 0.04695 0.04951 0.05504 Eigenvalues --- 0.05666 0.06192 0.06711 0.07089 0.07367 Eigenvalues --- 0.07637 0.08495 0.09348 0.11281 0.12727 Eigenvalues --- 0.14891 0.15437 0.15815 0.15876 0.15994 Eigenvalues --- 0.15999 0.16006 0.16032 0.16061 0.16120 Eigenvalues --- 0.16171 0.16269 0.18930 0.21183 0.22070 Eigenvalues --- 0.22685 0.23007 0.23317 0.23756 0.23838 Eigenvalues --- 0.23878 0.24028 0.24245 0.24857 0.25016 Eigenvalues --- 0.25152 0.25551 0.25868 0.26243 0.26679 Eigenvalues --- 0.27577 0.28626 0.32224 0.33640 0.34351 Eigenvalues --- 0.34523 0.34792 0.34983 0.35255 0.35343 Eigenvalues --- 0.35367 0.35390 0.35449 0.35537 0.35830 Eigenvalues --- 0.35873 0.35942 0.36268 0.36796 0.40449 Eigenvalues --- 0.40681 0.40813 0.41226 0.41987 0.42519 Eigenvalues --- 0.43299 0.44323 0.44955 0.45702 0.45986 Eigenvalues --- 0.46674 0.46782 0.47042 0.47693 0.48972 Eigenvalues --- 0.49967 0.50979 0.51747 0.52484 0.52685 Eigenvalues --- 0.54034 0.54480 0.54642 0.55781 0.57336 Eigenvalues --- 0.60046 0.66247 1.26817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.50305639D-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= 6.34927967D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 -0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 -0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 -0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 -0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06901 -0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 -0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 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1.01763 D45 0.10065 -0.00000 0.00000 0.00000 0.00000 0.10065 D46 -3.03392 -0.00000 0.00000 0.00000 0.00000 -3.03392 D47 -1.94677 0.00000 0.00000 0.00000 0.00000 -1.94676 D48 1.20185 0.00000 0.00000 0.00000 0.00000 1.20185 D49 2.23870 0.00000 0.00000 0.00000 0.00000 2.23870 D50 -0.89587 0.00000 0.00000 0.00000 0.00000 -0.89587 D51 -3.10981 -0.00000 0.00000 -0.00000 -0.00000 -3.10981 D52 -0.02704 -0.00000 0.00000 0.00000 0.00000 -0.02704 D53 -0.02174 -0.00000 0.00000 -0.00000 -0.00000 -0.02174 D54 3.06102 0.00000 0.00000 0.00000 0.00000 3.06102 D55 0.05271 -0.00000 0.00000 -0.00000 -0.00000 0.05271 D56 -3.12603 0.00000 0.00000 -0.00000 -0.00000 -3.12603 D57 -3.03418 -0.00000 0.00000 -0.00000 -0.00000 -3.03418 D58 0.07026 0.00000 0.00000 -0.00000 -0.00000 0.07026 D59 3.13785 -0.00000 0.00000 0.00000 0.00000 3.13785 D60 -0.05385 0.00000 0.00000 0.00000 0.00000 -0.05385 D61 0.05274 -0.00000 0.00000 -0.00000 -0.00000 0.05274 D62 -3.13896 -0.00000 0.00000 0.00000 0.00000 -3.13896 D63 -3.10807 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0.00000 0.05906 D82 -3.08173 0.00000 0.00000 0.00000 0.00000 -3.08173 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.331318D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200603 5.357296 7.722657 2 9 0 -0.349914 7.417954 1.469606 3 9 0 2.952301 10.149495 4.814116 4 8 0 2.729738 5.925648 5.047759 5 1 0 1.785127 5.732436 4.980046 6 7 0 5.158139 6.088279 1.631982 7 7 0 4.906019 8.150113 2.525590 8 7 0 4.745843 7.199219 3.471113 9 7 0 1.882674 7.727844 8.746253 10 7 0 -0.105228 9.146647 15.942550 11 6 0 5.151701 7.433661 1.444593 12 6 0 4.894488 5.980067 2.920979 13 6 0 4.414072 7.549000 4.828427 14 6 0 2.914217 7.317103 5.135081 15 6 0 2.014236 8.094532 4.123088 16 6 0 1.193726 7.391114 3.236049 17 6 0 0.433835 8.105584 2.322581 18 6 0 0.417233 9.501107 2.306404 19 6 0 1.256601 10.199064 3.160033 20 6 0 2.045122 9.486323 4.023919 21 6 0 2.562530 7.842268 6.470885 22 6 0 2.206050 7.121808 7.593365 23 6 0 1.769411 5.504773 9.340495 24 6 0 1.643081 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070111 6.427766 12.128688 27 6 0 0.716158 6.893109 13.384922 28 6 0 0.558539 8.268832 13.596119 29 6 0 0.758848 9.171483 12.542725 30 6 0 1.112051 8.695794 11.291386 31 6 0 0.192532 8.752922 14.890562 32 1 0 5.339636 7.900380 0.486931 33 1 0 4.803689 5.067491 3.491978 34 1 0 1.168352 6.308366 3.198591 35 1 0 -0.298575 9.996208 1.649603 36 1 0 2.576516 8.920320 6.595971 37 1 0 1.619097 4.621716 9.947162 38 1 0 1.191626 5.359520 11.987066 39 1 0 0.562573 6.197426 14.202340 40 1 0 0.636435 10.235968 12.710061 41 1 0 1.268387 9.385567 10.469746 42 1 0 4.668003 8.597184 4.970537 43 1 0 4.998701 6.932083 5.515107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060602 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441009 4.571678 0.966543 0.000000 6 N 6.810115 5.668601 5.611165 4.194175 4.765854 7 N 6.490655 5.410730 3.612741 4.005719 4.648601 8 N 5.286450 5.479107 3.704670 2.858754 3.632378 9 N 2.601601 7.617748 4.740274 4.200511 4.263272 10 N 9.340379 14.577872 11.584309 11.709327 11.636441 11 C 7.241157 5.501694 4.854565 4.595956 5.169857 12 C 5.540846 5.628300 4.973951 3.035177 3.737540 13 C 4.252008 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617725 2.362279 2.463943 2.523165 16 C 5.027909 2.346032 3.632018 2.790917 2.478406 17 C 6.311527 1.347095 4.089987 4.177306 3.810505 18 C 7.048927 2.372398 3.624307 5.064249 4.818960 19 C 6.719478 3.629464 2.369356 4.898543 4.852067 20 C 5.545602 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803031 2.867072 2.393048 2.697841 22 C 1.769251 6.642370 4.177081 2.860971 2.989476 23 C 1.680796 8.372735 6.592479 4.418930 4.366416 24 C 2.560246 8.511947 6.059133 4.890757 4.877706 25 C 3.989369 9.735125 7.067090 6.350120 6.313192 26 C 4.673011 10.798749 8.420028 7.290133 7.217882 27 C 6.051739 11.974420 9.437325 8.631267 8.551713 28 C 6.758031 12.190226 9.294653 9.125738 9.065018 29 C 6.313457 11.265797 8.093154 8.402046 8.371046 30 C 5.006630 10.011872 6.888744 7.019509 7.004822 31 C 8.181777 13.498091 10.540470 10.550434 10.482271 32 H 8.287131 5.793908 5.429772 5.613581 6.125570 33 H 4.975810 6.014507 5.567985 2.730963 3.430483 34 H 4.736797 2.554547 4.532843 2.450269 1.971215 35 H 8.040360 2.585040 4.539365 6.106358 5.797709 36 H 3.755778 6.091036 2.197065 3.374685 3.660617 37 H 2.414053 9.141385 7.660414 5.190175 5.092495 38 H 4.382148 10.827302 8.803127 7.130236 7.041990 39 H 6.736115 12.823605 10.462715 9.411526 9.314588 40 H 7.149983 11.630216 8.229013 9.037237 9.019669 41 H 4.964121 9.353765 5.950236 6.595797 6.614317 42 H 4.915191 6.231099 2.319002 3.301506 4.064215 43 H 3.896483 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025304 0.000000 10 N 15.551494 14.356897 13.522651 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786720 14.303345 13 C 3.592297 2.430310 1.440389 4.667904 12.103729 14 C 4.337844 3.386832 2.477406 3.778010 11.369506 15 C 4.484951 3.304165 2.947598 4.639550 12.053992 16 C 4.470680 3.855121 3.565054 5.563307 12.892802 17 C 5.183193 4.477012 4.553464 6.595861 13.670331 18 C 5.880342 4.692806 5.039057 6.838395 13.650754 19 C 5.869879 4.233081 4.612011 6.140420 12.897864 20 C 5.192200 3.495023 3.581946 5.041734 12.115822 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833488 4.842468 1.342015 8.896677 23 C 8.440682 7.954814 6.795582 2.303909 7.769469 24 C 8.856840 8.010769 6.990409 1.335829 6.853888 25 C 10.279967 9.321067 8.355242 2.435634 5.383617 26 C 11.269785 10.483328 9.437147 3.713668 4.829004 27 C 12.590096 11.707266 10.705871 4.855388 3.506361 28 C 13.001988 11.894171 11.008785 5.056402 2.591694 29 C 12.161588 10.889684 10.103470 4.214294 3.507998 30 C 10.792314 9.567191 8.752191 2.829927 4.828909 31 C 14.406509 13.246617 12.391547 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433985 33 H 2.151099 3.232173 2.132615 6.573981 13.991202 34 H 4.291981 4.220796 3.696799 5.770765 13.118167 35 H 6.711777 5.591353 6.048736 7.763103 14.319478 36 H 6.271078 4.752663 4.175274 2.554825 9.726330 37 H 9.155208 8.850603 7.639324 3.340612 7.706684 38 H 11.112698 10.540572 9.409484 4.073005 5.627612 39 H 13.384507 12.610512 11.561253 5.818396 3.488867 40 H 12.663844 11.238487 10.557805 4.853408 3.490798 41 H 10.203350 8.824304 8.115029 2.468972 5.647608 42 H 4.204853 2.496856 2.051497 4.771776 11.977925 43 H 3.976944 3.229458 2.076828 4.558856 11.818880 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769865 2.560141 1.561567 0.000000 16 C 4.344732 3.973156 3.596001 2.563570 1.398167 17 C 4.845679 4.977282 4.736173 3.831991 2.395749 18 C 5.237580 5.728982 5.113320 4.359612 2.798074 19 C 5.075627 5.575958 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825064 5.510214 3.564089 2.565697 3.609128 23 C 8.803735 7.155571 5.615323 4.720236 5.829933 24 C 9.012398 7.591634 5.669796 4.785900 5.750682 25 C 10.377491 9.017229 6.990698 6.156732 7.027687 26 C 11.481337 9.980391 8.107592 7.287125 8.231592 27 C 12.749027 11.304255 9.344430 8.548164 9.429209 28 C 13.017459 11.747235 9.604984 8.834262 9.585810 29 C 12.061746 10.948363 8.689276 7.934578 8.580566 30 C 10.717793 9.578399 7.347674 6.561150 7.249824 31 C 14.391938 13.155532 10.978041 10.229299 10.940318 32 H 1.081787 3.132148 4.452946 5.275242 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495539 3.750859 3.837998 2.795637 2.181880 35 H 6.026126 6.686830 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627046 7.870232 6.525514 5.665560 6.792380 38 H 11.451113 9.812757 8.150097 7.331381 8.366547 39 H 13.614275 12.086432 10.224042 9.433933 10.358458 40 H 12.455975 11.492164 9.143877 8.431393 8.956572 41 H 10.017158 9.040461 6.715117 5.953651 6.519442 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541374 4.670022 4.969603 4.268686 2.993037 22 C 4.481465 5.647099 6.067363 5.479543 4.284597 23 C 6.415135 7.602572 8.202287 7.778011 6.647912 24 C 6.527367 7.605181 7.972878 7.379809 6.293848 25 C 7.833040 8.820723 9.069375 8.415777 7.410312 26 C 8.945521 9.968935 10.312563 9.731097 8.717379 27 C 10.172301 11.132169 11.385279 10.759636 9.804044 28 C 10.416569 11.275410 11.357647 10.636023 9.763157 29 C 9.485413 10.280716 10.247323 9.451910 8.621119 30 C 8.160718 9.013755 9.047719 8.270406 7.369643 31 C 11.776442 12.586954 12.608382 11.867134 11.047800 32 H 5.000558 5.242005 5.486608 5.394497 5.087173 33 H 4.300763 5.449140 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686669 37 H 7.272520 8.466193 9.145170 8.792232 7.676634 38 H 8.983745 10.075583 10.557824 10.066872 9.009476 39 H 11.049108 12.032718 12.347013 11.765514 10.798845 40 H 9.907607 10.605627 10.431882 9.570214 8.831502 41 H 7.503985 8.289218 8.208409 7.354850 6.493239 42 H 4.066160 5.018119 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470535 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971949 3.755124 2.420680 30 C 5.105843 4.165289 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805571 9.842308 10.005823 11.351614 33 H 4.647157 5.271558 6.603272 7.213126 8.658096 34 H 3.873563 4.588305 6.223344 6.566678 7.935357 35 H 6.005842 7.061419 9.143270 8.881446 9.916288 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240861 2.943643 38 H 6.202553 4.841417 2.712798 2.746677 2.167458 39 H 8.153572 6.872703 5.057051 4.651567 3.403768 40 H 6.954636 6.192113 5.917924 4.623381 3.405000 41 H 4.477440 3.778543 4.072689 2.667574 2.149547 42 H 2.693317 3.888080 6.087805 5.899803 7.096049 43 H 2.770717 3.486265 5.205681 5.384641 6.699865 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487111 13.738607 13.958706 12.959225 11.629334 33 H 9.506983 10.858689 11.417687 10.729377 9.360745 34 H 8.931435 10.213116 10.598296 9.781512 8.437790 35 H 11.154296 12.180994 12.101146 10.975355 9.830815 36 H 6.252443 7.325324 7.314283 6.223414 4.923616 37 H 2.884833 4.218141 5.266985 5.308235 4.319971 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300019 9.451075 9.560135 8.541039 7.253113 43 H 7.708930 8.959669 9.316903 8.507566 7.182069 31 32 33 34 35 31 C 0.000000 32 H 15.319402 0.000000 33 H 12.836389 4.164470 0.000000 34 H 11.984584 5.223718 3.852470 0.000000 35 H 13.308266 6.126478 7.329373 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821533 37 H 6.598420 10.681200 7.211778 6.970737 10.070359 38 H 4.576424 12.486595 9.235735 8.839577 11.427279 39 H 2.672291 14.623024 11.574786 11.020969 13.143193 40 H 2.674147 13.303382 11.360115 10.304225 11.102498 41 H 4.593617 10.882897 8.934954 7.896130 8.979041 42 H 10.883978 4.586868 3.829267 4.541590 6.136186 43 H 10.691766 5.131900 2.758222 4.519607 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607656 2.210948 0.000000 39 H 8.326281 4.658932 2.450558 0.000000 40 H 6.548048 6.333961 4.960918 4.306063 0.000000 41 H 4.115068 4.805245 4.303163 4.959302 2.478216 42 H 2.668477 7.061655 8.473449 10.384584 8.879154 43 H 3.314865 6.033459 7.671572 9.781971 9.039490 41 42 43 41 H 0.000000 42 H 6.513082 0.000000 43 H 6.669578 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167523 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473792322 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000005 0.000003 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3225 1108. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2521 1379. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 2 cycles NFock= 2 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 0.000000156 0.000000071 0.000000246 2 9 -0.000001528 -0.000000404 0.000000717 3 9 -0.000000505 -0.000000172 -0.000000423 4 8 -0.000000573 -0.000000174 -0.000000018 5 1 -0.000000586 -0.000000162 0.000000261 6 7 -0.000001518 -0.000000527 -0.000000720 7 7 -0.000001217 -0.000000461 -0.000000795 8 7 -0.000000978 -0.000000359 -0.000000695 9 7 0.000000522 0.000000083 0.000000065 10 7 0.000002577 0.000000826 0.000000485 11 6 -0.000001537 -0.000000547 -0.000000838 12 6 -0.000001163 -0.000000394 -0.000000607 13 6 -0.000000575 -0.000000238 -0.000000634 14 6 -0.000000517 -0.000000139 -0.000000154 15 6 -0.000000747 -0.000000334 0.000000022 16 6 -0.000001027 -0.000000254 0.000000288 17 6 -0.000001285 -0.000000407 0.000000450 18 6 -0.000001328 -0.000000528 0.000000243 19 6 -0.000000983 0.000000110 0.000000021 20 6 -0.000000701 -0.000000426 -0.000000063 21 6 -0.000000140 -0.000000073 -0.000000086 22 6 0.000000183 0.000000108 0.000000023 23 6 0.000000644 0.000000228 0.000000236 24 6 0.000000788 0.000000304 0.000000149 25 6 0.000001158 0.000000369 0.000000271 26 6 0.000001434 0.000000488 0.000000391 27 6 0.000001800 0.000000549 0.000000452 28 6 0.000001901 0.000000597 0.000000363 29 6 0.000001634 0.000000544 0.000000223 30 6 0.000001263 0.000000388 0.000000195 31 6 0.000002247 0.000000763 0.000000531 32 1 -0.000001794 -0.000000630 -0.000000920 33 1 -0.000001022 -0.000000363 -0.000000527 34 1 -0.000001074 -0.000000286 0.000000389 35 1 -0.000001416 -0.000000365 0.000000480 36 1 -0.000000051 -0.000000063 -0.000000235 37 1 0.000000780 0.000000298 0.000000389 38 1 0.000001356 0.000000469 0.000000470 39 1 0.000002000 0.000000669 0.000000574 40 1 0.000001699 0.000000541 0.000000211 41 1 0.000001050 0.000000326 0.000000108 42 1 -0.000000518 -0.000000237 -0.000000791 43 1 -0.000000409 -0.000000186 -0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002577 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000031 Search for a local minimum. Step number 72 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 72 Trust test= 0.00D+00 RLast= 9.72D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00063 0.00275 0.00401 0.00510 0.00661 Eigenvalues --- 0.01169 0.01506 0.01577 0.01711 0.01802 Eigenvalues --- 0.01831 0.01858 0.01948 0.02067 0.02077 Eigenvalues --- 0.02094 0.02130 0.02139 0.02145 0.02181 Eigenvalues --- 0.02192 0.02201 0.02210 0.02219 0.02316 Eigenvalues --- 0.02364 0.02417 0.02479 0.02512 0.02531 Eigenvalues --- 0.02679 0.03807 0.04692 0.04948 0.05502 Eigenvalues --- 0.05677 0.06183 0.06709 0.07115 0.07361 Eigenvalues --- 0.07650 0.08495 0.09347 0.11385 0.12732 Eigenvalues --- 0.14935 0.15434 0.15798 0.15875 0.15992 Eigenvalues --- 0.15999 0.16006 0.16036 0.16062 0.16116 Eigenvalues --- 0.16174 0.16279 0.18908 0.21149 0.22071 Eigenvalues --- 0.22687 0.23006 0.23332 0.23746 0.23833 Eigenvalues --- 0.23869 0.24031 0.24252 0.24848 0.25014 Eigenvalues --- 0.25150 0.25554 0.25868 0.26253 0.26696 Eigenvalues --- 0.27575 0.28632 0.32234 0.33716 0.34348 Eigenvalues --- 0.34538 0.34785 0.34983 0.35254 0.35343 Eigenvalues --- 0.35367 0.35390 0.35449 0.35536 0.35826 Eigenvalues --- 0.35874 0.35952 0.36249 0.36757 0.40445 Eigenvalues --- 0.40668 0.40864 0.41228 0.41992 0.42519 Eigenvalues --- 0.43282 0.44353 0.44882 0.45695 0.46006 Eigenvalues --- 0.46677 0.46790 0.47042 0.47677 0.48994 Eigenvalues --- 0.50002 0.50992 0.51744 0.52516 0.52682 Eigenvalues --- 0.54028 0.54484 0.54703 0.55798 0.57349 Eigenvalues --- 0.60063 0.66359 1.26828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-8.50429184D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.28566663D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 -0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 -0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 -0.00000 0.00000 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2.01302 0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 -0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 -0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 -0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 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0.00911 D27 -3.08017 -0.00000 0.00000 -0.00000 -0.00000 -3.08017 D28 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D29 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D30 1.14861 -0.00000 0.00000 0.00000 0.00000 1.14861 D31 -0.97064 0.00000 0.00000 0.00000 0.00000 -0.97064 D32 -3.01505 0.00000 0.00000 0.00000 0.00000 -3.01504 D33 -3.04476 -0.00000 0.00000 0.00000 0.00000 -3.04476 D34 1.11917 0.00000 0.00000 0.00000 0.00000 1.11917 D35 -0.92523 0.00000 0.00000 0.00000 0.00000 -0.92523 D36 -0.95396 -0.00000 0.00000 0.00000 0.00000 -0.95396 D37 -3.07321 0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16557 0.00000 0.00000 0.00000 0.00000 1.16557 D39 -0.04179 -0.00000 0.00000 0.00000 0.00000 -0.04179 D40 -3.12766 -0.00000 0.00000 0.00000 0.00000 -3.12766 D41 2.00511 -0.00000 0.00000 0.00001 0.00001 2.00511 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17969 0.00000 0.00000 0.00001 0.00001 -2.17968 D44 1.01763 -0.00000 0.00000 0.00000 0.00000 1.01763 D45 0.10065 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0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-5.877765D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200630 5.357294 7.722662 2 9 0 -0.349937 7.417923 1.469642 3 9 0 2.952296 10.149493 4.814112 4 8 0 2.729767 5.925644 5.047764 5 1 0 1.785157 5.732424 4.980052 6 7 0 5.158137 6.088300 1.631965 7 7 0 4.906011 8.150131 2.525578 8 7 0 4.745847 7.199234 3.471101 9 7 0 1.882688 7.727842 8.746254 10 7 0 -0.105254 9.146658 15.942536 11 6 0 5.151690 7.433683 1.444578 12 6 0 4.894497 5.980084 2.920964 13 6 0 4.414084 7.549011 4.828418 14 6 0 2.914234 7.317101 5.135083 15 6 0 2.014237 8.094521 4.123098 16 6 0 1.193722 7.391096 3.236069 17 6 0 0.433817 8.105560 2.322607 18 6 0 0.417206 9.501083 2.306427 19 6 0 1.256579 10.199048 3.160046 20 6 0 2.045113 9.486313 4.023925 21 6 0 2.562550 7.842265 6.470888 22 6 0 2.206071 7.121805 7.593368 23 6 0 1.769429 5.504771 9.340498 24 6 0 1.643091 6.851458 9.725532 25 6 0 1.270721 7.321067 11.068396 26 6 0 1.070038 6.427763 12.128669 27 6 0 0.716077 6.893109 13.384900 28 6 0 0.558526 8.268838 13.596111 29 6 0 0.758910 9.171491 12.542734 30 6 0 1.112119 8.695800 11.291397 31 6 0 0.192512 8.752930 14.890551 32 1 0 5.339615 7.900404 0.486915 33 1 0 4.803707 5.067506 3.491962 34 1 0 1.168354 6.308349 3.198613 35 1 0 -0.298612 9.996178 1.649633 36 1 0 2.576532 8.920317 6.595973 37 1 0 1.619120 4.621713 9.947166 38 1 0 1.191495 5.359512 11.987036 39 1 0 0.562433 6.197423 14.202305 40 1 0 0.636550 10.235981 12.710080 41 1 0 1.268512 9.385575 10.469770 42 1 0 4.668007 8.597198 4.970527 43 1 0 4.998724 6.932099 5.515093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060584 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799152 4.441004 4.571679 0.966543 0.000000 6 N 6.810125 5.668608 5.611156 4.194176 4.765850 7 N 6.490663 5.410741 3.612732 4.005721 4.648600 8 N 5.286459 5.479113 3.704663 2.858755 3.632376 9 N 2.601600 7.617726 4.740274 4.200511 4.263271 10 N 9.340380 14.577827 11.584305 11.709327 11.636438 11 C 7.241166 5.501706 4.854556 4.595958 5.169854 12 C 5.540857 5.628303 4.973944 3.035177 3.737536 13 C 4.252018 5.830476 2.983208 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525928 3.617724 2.362279 2.463943 2.523163 16 C 5.027896 2.346032 3.632018 2.790917 2.478400 17 C 6.311512 1.347095 4.089987 4.177307 3.810500 18 C 7.048914 2.372398 3.624307 5.064249 4.818957 19 C 6.719470 3.629464 2.369356 4.898544 4.852066 20 C 5.545597 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803025 2.867073 2.393048 2.697844 22 C 1.769250 6.642355 4.177081 2.860972 2.989476 23 C 1.680796 8.372708 6.592479 4.418931 4.366413 24 C 2.560247 8.511919 6.059133 4.890757 4.877704 25 C 3.989369 9.735090 7.067089 6.350120 6.313189 26 C 4.673012 10.798686 8.420031 7.290134 7.217868 27 C 6.051740 11.974356 9.437326 8.631267 8.551701 28 C 6.758032 12.190186 9.294650 9.125738 9.065015 29 C 6.313458 11.265785 8.093147 8.402046 8.371053 30 C 5.006630 10.011866 6.888738 7.019509 7.004831 31 C 8.181779 13.498047 10.540466 10.550434 10.482269 32 H 8.287139 5.793922 5.429762 5.613584 6.125568 33 H 4.975823 6.014506 5.567979 2.730962 3.430477 34 H 4.736784 2.554546 4.532844 2.450271 1.971208 35 H 8.040345 2.585040 4.539365 6.106359 5.797705 36 H 3.755778 6.091033 2.197066 3.374685 3.660620 37 H 2.414052 9.141356 7.660414 5.190174 5.092491 38 H 4.382150 10.827217 8.803134 7.130237 7.041968 39 H 6.736117 12.823523 10.462718 9.411526 9.314570 40 H 7.149984 11.630222 8.229002 9.037237 9.019682 41 H 4.964121 9.353788 5.950225 6.595797 6.614336 42 H 4.915199 6.231103 2.318998 3.301506 4.064215 43 H 3.896499 6.723829 3.876965 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001860 6.929331 6.025310 0.000000 10 N 15.551504 14.356901 13.522660 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005459 15.516460 12 C 1.320126 2.205802 1.345761 6.786727 14.303358 13 C 3.592297 2.430310 1.440389 4.667911 12.103740 14 C 4.337843 3.386832 2.477406 3.778009 11.369504 15 C 4.484949 3.304167 2.947598 4.639541 12.053977 16 C 4.470683 3.855129 3.565059 5.563292 12.892775 17 C 5.183196 4.477020 4.553468 6.595842 13.670294 18 C 5.880341 4.692811 5.039058 6.838376 13.650716 19 C 5.869875 4.233080 4.612010 6.140407 12.897836 20 C 5.192194 3.495020 3.581942 5.041726 12.115805 21 C 5.764428 4.599137 3.765501 2.377519 9.926265 22 C 6.732098 5.833492 4.842473 1.342015 8.896677 23 C 8.440694 7.954823 6.795594 2.303909 7.769471 24 C 8.856849 8.010776 6.990419 1.335829 6.853889 25 C 10.279977 9.321073 8.355252 2.435633 5.383617 26 C 11.269808 10.483349 9.437173 3.713669 4.829004 27 C 12.590118 11.707285 10.705895 4.855388 3.506361 28 C 13.001998 11.894176 11.008794 5.056401 2.591694 29 C 12.161584 10.889676 10.103465 4.214292 3.507998 30 C 10.792309 9.567182 8.752185 2.829925 4.828909 31 C 14.406518 13.246622 12.391557 6.454446 1.162050 32 H 2.151231 2.099171 3.122429 8.955267 16.433988 33 H 2.151099 3.232173 2.132615 6.573989 13.991218 34 H 4.291989 4.220808 3.696807 5.770750 13.118142 35 H 6.711776 5.591358 6.048737 7.763082 14.319432 36 H 6.271075 4.752660 4.175271 2.554824 9.726327 37 H 9.155221 8.850613 7.639336 3.340613 7.706689 38 H 11.112734 10.540606 9.409524 4.073008 5.627612 39 H 13.384537 12.610539 11.561285 5.818397 3.488867 40 H 12.663832 11.238467 10.557789 4.853405 3.490798 41 H 10.203333 8.824280 8.115006 2.468967 5.647608 42 H 4.204853 2.496856 2.051497 4.771782 11.977935 43 H 3.976945 3.229458 2.076828 4.558869 11.818901 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257511 1.548347 0.000000 15 C 4.177892 3.769863 2.560141 1.561567 0.000000 16 C 4.344739 3.973157 3.596004 2.563570 1.398167 17 C 4.845686 4.977283 4.736176 3.831991 2.395749 18 C 5.237582 5.728980 5.113321 4.359612 2.798073 19 C 5.075624 5.575954 4.447021 3.867068 2.435271 20 C 4.529585 4.650715 3.164233 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424128 22 C 6.825068 5.510220 3.564096 2.565697 3.609121 23 C 8.803745 7.155584 5.615335 4.720236 5.829923 24 C 9.012405 7.591645 5.669807 4.785901 5.750672 25 C 10.377497 9.017241 6.990709 6.156732 7.027675 26 C 11.481357 9.980418 8.107621 7.287128 8.231572 27 C 12.749045 11.304281 9.344456 8.548166 9.429188 28 C 13.017465 11.747247 9.604995 8.834261 9.585795 29 C 12.061739 10.948361 8.689270 7.934575 8.580558 30 C 10.717785 9.578395 7.347667 6.561146 7.249819 31 C 14.391943 13.155544 10.978051 10.229297 10.940303 32 H 1.081787 3.132148 4.452946 5.275242 4.931292 33 H 3.148279 1.080315 2.845310 3.366101 4.164408 34 H 4.495551 3.750865 3.838003 2.795638 2.181881 35 H 6.026129 6.686829 6.188926 5.445016 3.883761 36 H 5.947973 5.246296 2.895053 2.195119 2.667064 37 H 9.627056 7.870246 6.525525 5.665560 6.792369 38 H 11.451145 9.812797 8.150141 7.331387 8.366523 39 H 13.614301 12.086466 10.224078 9.433936 10.358433 40 H 12.455958 11.492152 9.143860 8.431387 8.956570 41 H 10.017138 9.040443 6.715091 5.953644 6.519446 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765267 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809684 2.400194 1.385773 0.000000 20 C 2.394894 2.719786 2.366452 1.369695 0.000000 21 C 3.541369 4.670017 4.969598 4.268683 2.993035 22 C 4.481453 5.647085 6.067350 5.479535 4.284592 23 C 6.415116 7.602549 8.202266 7.777997 6.647904 24 C 6.527348 7.605156 7.972855 7.379794 6.293838 25 C 7.833018 8.820694 9.069347 8.415757 7.410300 26 C 8.945482 9.968883 10.312513 9.731063 8.717361 27 C 10.172262 11.132117 11.385228 10.759601 9.804025 28 C 10.416544 11.275376 11.357613 10.635998 9.763142 29 C 9.485404 10.280704 10.247310 9.451898 8.621110 30 C 8.160713 9.013749 9.047711 8.270399 7.369637 31 C 11.776416 12.586918 12.608346 11.867108 11.047784 32 H 5.000566 5.242013 5.486611 5.394494 5.087168 33 H 4.300761 5.449138 6.348503 6.247000 5.236285 34 H 1.083692 2.130000 3.399084 3.891890 3.398427 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942035 4.849403 4.837374 3.896540 2.686669 37 H 7.272501 8.466169 9.145148 8.792218 7.676626 38 H 8.983694 10.075516 10.557761 10.066831 9.009455 39 H 11.049059 12.032653 12.346950 11.765472 10.798822 40 H 9.907608 10.605630 10.431883 9.570212 8.831497 41 H 7.503998 8.289235 8.208425 7.354859 6.493241 42 H 4.066163 5.018122 5.097425 4.181101 2.926800 43 H 4.458999 5.692746 6.155122 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556027 1.470536 0.000000 26 C 6.019876 4.726650 3.019100 2.506587 1.400873 27 C 7.218998 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216953 4.262233 2.791924 29 C 6.472038 5.549028 4.971952 3.755124 2.420680 30 C 5.105838 4.165287 3.797464 2.476987 1.401704 31 C 8.794152 7.743634 6.621200 5.691853 4.221568 32 H 6.597226 7.805574 9.842317 10.005829 11.351619 33 H 4.647158 5.271565 6.603288 7.213139 8.658111 34 H 3.873559 4.588293 6.223325 6.566659 7.935336 35 H 6.005837 7.061405 9.143245 8.881419 9.916255 36 H 1.085375 2.089661 4.455310 3.865957 4.925983 37 H 4.831824 3.483581 1.081864 2.240862 2.943646 38 H 6.202560 4.841421 2.712798 2.746679 2.167458 39 H 8.153575 6.872705 5.057052 4.651568 3.403768 40 H 6.954630 6.192111 5.917926 4.623381 3.405000 41 H 4.477433 3.778540 4.072692 2.667574 2.149547 42 H 2.693317 3.888086 6.087816 5.899813 7.096060 43 H 2.770720 3.486277 5.205702 5.384660 6.699885 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487129 13.738622 13.958709 12.959216 11.629325 33 H 9.507014 10.858719 11.417702 10.729378 9.360745 34 H 8.931396 10.213077 10.598272 9.781504 8.437787 35 H 11.154236 12.180933 12.101104 10.975340 9.830807 36 H 6.252446 7.325326 7.314281 6.223407 4.923609 37 H 2.884834 4.218144 5.266990 5.308241 4.319976 38 H 1.084423 2.128841 3.384369 3.876482 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300050 9.451103 9.560145 8.541029 7.253101 43 H 7.708976 8.959712 9.316924 8.507563 7.182063 31 32 33 34 35 31 C 0.000000 32 H 15.319405 0.000000 33 H 12.836405 4.164470 0.000000 34 H 11.984559 5.223731 3.852472 0.000000 35 H 13.308222 6.126482 7.329369 4.260448 0.000000 36 H 8.632009 6.781993 5.425804 4.510809 5.821530 37 H 6.598426 10.681209 7.211795 6.970717 10.070334 38 H 4.576423 12.486625 9.235780 8.839525 11.427203 39 H 2.672291 14.623047 11.574825 11.020920 13.143116 40 H 2.674147 13.303364 11.360107 10.304228 11.102500 41 H 4.593617 10.882877 8.934939 7.896143 8.979061 42 H 10.883988 4.586867 3.829268 4.541594 6.136187 43 H 10.691787 5.131900 2.758224 4.519611 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533997 0.000000 38 H 6.607664 2.210946 0.000000 39 H 8.326285 4.658933 2.450557 0.000000 40 H 6.548038 6.333968 4.960918 4.306063 0.000000 41 H 4.115056 4.805250 4.303163 4.959302 2.478216 42 H 2.668474 7.061666 8.473497 10.384622 8.879130 43 H 3.314864 6.033479 7.671640 9.782028 9.039471 41 42 43 41 H 0.000000 42 H 6.513048 0.000000 43 H 6.669547 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167517 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6477303477 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.000060 -0.000034 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2027 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3017. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2721 1724. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000179 0.000000032 0.000000115 2 9 -0.000001511 -0.000000388 0.000000721 3 9 -0.000000580 -0.000000263 -0.000000511 4 8 -0.000000538 -0.000000253 -0.000000045 5 1 -0.000000583 -0.000000125 0.000000278 6 7 -0.000001504 -0.000000558 -0.000000676 7 7 -0.000001228 -0.000000433 -0.000000900 8 7 -0.000000940 -0.000000407 -0.000000668 9 7 0.000000529 0.000000210 0.000000029 10 7 0.000002578 0.000000837 0.000000513 11 6 -0.000001543 -0.000000463 -0.000000809 12 6 -0.000001173 -0.000000447 -0.000000646 13 6 -0.000000637 -0.000000246 -0.000000594 14 6 -0.000000483 -0.000000106 -0.000000176 15 6 -0.000000751 -0.000000185 0.000000028 16 6 -0.000001066 -0.000000294 0.000000262 17 6 -0.000001314 -0.000000312 0.000000398 18 6 -0.000001152 -0.000000238 0.000000381 19 6 -0.000000978 -0.000000637 0.000000070 20 6 -0.000000770 -0.000000015 -0.000000144 21 6 -0.000000112 -0.000000061 -0.000000234 22 6 0.000000190 0.000000106 0.000000072 23 6 0.000000593 0.000000249 0.000000357 24 6 0.000000707 0.000000187 0.000000336 25 6 0.000001181 0.000000387 0.000000274 26 6 0.000001454 0.000000487 0.000000358 27 6 0.000001809 0.000000629 0.000000477 28 6 0.000001903 0.000000626 0.000000366 29 6 0.000001598 0.000000512 0.000000286 30 6 0.000001256 0.000000359 0.000000196 31 6 0.000002257 0.000000731 0.000000443 32 1 -0.000001786 -0.000000638 -0.000000926 33 1 -0.000001027 -0.000000352 -0.000000513 34 1 -0.000001076 -0.000000317 0.000000396 35 1 -0.000001430 -0.000000404 0.000000488 36 1 -0.000000061 -0.000000012 -0.000000226 37 1 0.000000779 0.000000251 0.000000439 38 1 0.000001397 0.000000439 0.000000444 39 1 0.000002018 0.000000663 0.000000580 40 1 0.000001682 0.000000531 0.000000202 41 1 0.000001034 0.000000338 0.000000078 42 1 -0.000000493 -0.000000214 -0.000000785 43 1 -0.000000408 -0.000000205 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002578 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000036 Search for a local minimum. Step number 73 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 73 DE= 2.50D-11 DEPred=-5.88D-12 R=-4.26D+00 Trust test=-4.26D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00266 0.00398 0.00508 0.00659 Eigenvalues --- 0.01167 0.01500 0.01576 0.01710 0.01802 Eigenvalues --- 0.01838 0.01849 0.01964 0.02068 0.02077 Eigenvalues --- 0.02094 0.02130 0.02139 0.02145 0.02181 Eigenvalues --- 0.02192 0.02201 0.02211 0.02219 0.02313 Eigenvalues --- 0.02365 0.02417 0.02483 0.02512 0.02534 Eigenvalues --- 0.02678 0.03809 0.04699 0.04951 0.05504 Eigenvalues --- 0.05664 0.06181 0.06709 0.07088 0.07364 Eigenvalues --- 0.07636 0.08495 0.09347 0.11303 0.12730 Eigenvalues --- 0.14909 0.15432 0.15806 0.15880 0.15993 Eigenvalues --- 0.15999 0.16006 0.16035 0.16063 0.16126 Eigenvalues --- 0.16172 0.16278 0.18929 0.21165 0.22071 Eigenvalues --- 0.22688 0.23007 0.23325 0.23739 0.23843 Eigenvalues --- 0.23877 0.24036 0.24241 0.24846 0.25019 Eigenvalues --- 0.25159 0.25556 0.25869 0.26245 0.26679 Eigenvalues --- 0.27564 0.28623 0.32218 0.33669 0.34347 Eigenvalues --- 0.34523 0.34789 0.34983 0.35255 0.35343 Eigenvalues --- 0.35368 0.35392 0.35449 0.35537 0.35831 Eigenvalues --- 0.35877 0.35951 0.36285 0.36754 0.40465 Eigenvalues --- 0.40672 0.40842 0.41223 0.41993 0.42519 Eigenvalues --- 0.43313 0.44333 0.44921 0.45703 0.45992 Eigenvalues --- 0.46673 0.46784 0.47045 0.47693 0.48992 Eigenvalues --- 0.49999 0.50967 0.51750 0.52507 0.52682 Eigenvalues --- 0.54028 0.54476 0.54655 0.55788 0.57370 Eigenvalues --- 0.60067 0.66313 1.26820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.78844360D-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: 0.33146 0.66854 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 -0.00000 0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 -0.00000 0.00000 -0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 -0.00000 -0.00000 0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 -0.00000 0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 -0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 0.00000 2.06483 R21 2.95093 0.00000 -0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 0.00000 2.79261 R23 2.64215 0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 -0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 -0.00000 0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R29 2.06049 0.00000 -0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 -0.00000 0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 -0.00000 0.00000 2.05106 R33 2.65759 -0.00000 -0.00000 0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 -0.00000 0.00000 2.04443 R35 2.77891 -0.00000 -0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 -0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 -0.00000 0.00000 2.04926 R40 2.64701 -0.00000 -0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 -0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 -0.00000 0.00000 -0.00000 2.64868 R43 2.70164 0.00000 -0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 A1 1.55442 0.00000 -0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 -0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 0.00000 0.00000 -0.00000 0.00000 1.78742 A4 1.78573 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.261568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200611 5.357296 7.722658 2 9 0 -0.349922 7.417944 1.469618 3 9 0 2.952300 10.149494 4.814114 4 8 0 2.729748 5.925647 5.047760 5 1 0 1.785138 5.732432 4.980048 6 7 0 5.158139 6.088285 1.631977 7 7 0 4.906016 8.150119 2.525586 8 7 0 4.745845 7.199224 3.471109 9 7 0 1.882678 7.727844 8.746253 10 7 0 -0.105236 9.146650 15.942545 11 6 0 5.151698 7.433668 1.444588 12 6 0 4.894492 5.980073 2.920975 13 6 0 4.414076 7.549004 4.828424 14 6 0 2.914223 7.317102 5.135081 15 6 0 2.014236 8.094528 4.123091 16 6 0 1.193724 7.391108 3.236056 17 6 0 0.433828 8.105576 2.322590 18 6 0 0.417223 9.501099 2.306412 19 6 0 1.256593 10.199059 3.160038 20 6 0 2.045119 9.486320 4.023921 21 6 0 2.562536 7.842268 6.470885 22 6 0 2.206057 7.121807 7.593366 23 6 0 1.769417 5.504773 9.340495 24 6 0 1.643084 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070087 6.427765 12.128681 27 6 0 0.716131 6.893108 13.384914 28 6 0 0.558535 8.268834 13.596117 29 6 0 0.758869 9.171486 12.542728 30 6 0 1.112073 8.695796 11.291390 31 6 0 0.192526 8.752924 14.890558 32 1 0 5.339629 7.900387 0.486926 33 1 0 4.803697 5.067496 3.491974 34 1 0 1.168352 6.308360 3.198599 35 1 0 -0.298589 9.996198 1.649614 36 1 0 2.576521 8.920319 6.595972 37 1 0 1.619104 4.621715 9.947163 38 1 0 1.191583 5.359517 11.987055 39 1 0 0.562527 6.197425 14.202328 40 1 0 0.636474 10.235973 12.710068 41 1 0 1.268428 9.385570 10.469754 42 1 0 4.668005 8.597189 4.970534 43 1 0 4.998709 6.932089 5.515103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060595 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799153 4.441007 4.571678 0.966543 0.000000 6 N 6.810118 5.668605 5.611162 4.194175 4.765852 7 N 6.490658 5.410733 3.612738 4.005719 4.648599 8 N 5.286453 5.479109 3.704668 2.858754 3.632377 9 N 2.601601 7.617740 4.740274 4.200511 4.263272 10 N 9.340379 14.577857 11.584308 11.709327 11.636441 11 C 7.241160 5.501699 4.854562 4.595956 5.169855 12 C 5.540849 5.628303 4.973949 3.035177 3.737539 13 C 4.252012 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525932 3.617724 2.362279 2.463943 2.523164 16 C 5.027904 2.346032 3.632018 2.790917 2.478403 17 C 6.311521 1.347095 4.089987 4.177307 3.810503 18 C 7.048922 2.372398 3.624307 5.064249 4.818959 19 C 6.719475 3.629464 2.369356 4.898544 4.852067 20 C 5.545600 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803028 2.867072 2.393048 2.697842 22 C 1.769250 6.642365 4.177081 2.860971 2.989476 23 C 1.680796 8.372725 6.592479 4.418930 4.366415 24 C 2.560246 8.511937 6.059133 4.890757 4.877706 25 C 3.989369 9.735113 7.067090 6.350120 6.313191 26 C 4.673011 10.798727 8.420029 7.290133 7.217877 27 C 6.051739 11.974398 9.437325 8.631267 8.551709 28 C 6.758031 12.190212 9.294652 9.125738 9.065017 29 C 6.313457 11.265793 8.093152 8.402046 8.371048 30 C 5.006630 10.011870 6.888742 7.019509 7.004826 31 C 8.181778 13.498076 10.540469 10.550434 10.482271 32 H 8.287133 5.793913 5.429769 5.613581 6.125568 33 H 4.975815 6.014509 5.567984 2.730963 3.430482 34 H 4.736792 2.554546 4.532843 2.450270 1.971212 35 H 8.040354 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091034 2.197065 3.374685 3.660618 37 H 2.414053 9.141374 7.660414 5.190175 5.092494 38 H 4.382148 10.827273 8.803129 7.130236 7.041983 39 H 6.736116 12.823577 10.462716 9.411526 9.314582 40 H 7.149983 11.630218 8.229010 9.037237 9.019674 41 H 4.964121 9.353772 5.950232 6.595797 6.614324 42 H 4.915194 6.231101 2.319000 3.301506 4.064215 43 H 3.896489 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929329 6.025306 0.000000 10 N 15.551497 14.356898 13.522654 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205802 1.345761 6.786722 14.303349 13 C 3.592297 2.430310 1.440389 4.667906 12.103733 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484951 3.304165 2.947598 4.639546 12.053987 16 C 4.470682 3.855123 3.565056 5.563302 12.892793 17 C 5.183196 4.477014 4.553466 6.595854 13.670318 18 C 5.880344 4.692808 5.039059 6.838388 13.650741 19 C 5.869880 4.233081 4.612012 6.140415 12.897854 20 C 5.192199 3.495022 3.581945 5.041731 12.115816 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732095 5.833489 4.842470 1.342015 8.896677 23 C 8.440686 7.954816 6.795586 2.303909 7.769470 24 C 8.856842 8.010771 6.990412 1.335829 6.853888 25 C 10.279970 9.321069 8.355245 2.435633 5.383617 26 C 11.269792 10.483335 9.437156 3.713668 4.829004 27 C 12.590103 11.707272 10.705878 4.855388 3.506362 28 C 13.001991 11.894173 11.008788 5.056402 2.591694 29 C 12.161586 10.889682 10.103468 4.214294 3.507998 30 C 10.792312 9.567188 8.752189 2.829926 4.828909 31 C 14.406512 13.246619 12.391550 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573983 13.991206 34 H 4.291985 4.220800 3.696803 5.770760 13.118159 35 H 6.711779 5.591355 6.048737 7.763095 14.319462 36 H 6.271077 4.752662 4.175273 2.554824 9.726330 37 H 9.155212 8.850606 7.639328 3.340612 7.706685 38 H 11.112709 10.540582 9.409497 4.073006 5.627612 39 H 13.384516 12.610520 11.561263 5.818396 3.488867 40 H 12.663840 11.238481 10.557800 4.853407 3.490798 41 H 10.203344 8.824296 8.115021 2.468970 5.647608 42 H 4.204853 2.496856 2.051497 4.771778 11.977929 43 H 3.976944 3.229458 2.076828 4.558860 11.818887 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344734 3.973157 3.596002 2.563570 1.398167 17 C 4.845683 4.977284 4.736174 3.831991 2.395749 18 C 5.237581 5.728984 5.113321 4.359612 2.798073 19 C 5.075628 5.575958 4.447022 3.867067 2.435271 20 C 4.529588 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510216 3.564091 2.565697 3.609125 23 C 8.803738 7.155575 5.615327 4.720236 5.829929 24 C 9.012400 7.591637 5.669799 4.785900 5.750678 25 C 10.377493 9.017232 6.990701 6.156732 7.027683 26 C 11.481343 9.980399 8.107601 7.287125 8.231585 27 C 12.749033 11.304263 9.344438 8.548165 9.429202 28 C 13.017461 11.747238 9.604988 8.834261 9.585805 29 C 12.061744 10.948362 8.689274 7.934577 8.580563 30 C 10.717790 9.578397 7.347672 6.561149 7.249822 31 C 14.391940 13.155536 10.978044 10.229298 10.940313 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495543 3.750862 3.838000 2.795637 2.181880 35 H 6.026128 6.686832 6.188926 5.445016 3.883761 36 H 5.947976 5.246298 2.895054 2.195119 2.667064 37 H 9.627049 7.870236 6.525517 5.665560 6.792376 38 H 11.451123 9.812769 8.150111 7.331382 8.366538 39 H 13.614283 12.086443 10.224054 9.433934 10.358449 40 H 12.455970 11.492160 9.143872 8.431391 8.956571 41 H 10.017151 9.040455 6.715109 5.953649 6.519444 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400194 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541372 4.670020 4.969601 4.268685 2.993036 22 C 4.481461 5.647094 6.067358 5.479540 4.284595 23 C 6.415128 7.602563 8.202279 7.778005 6.647909 24 C 6.527360 7.605172 7.972869 7.379803 6.293844 25 C 7.833033 8.820713 9.069364 8.415770 7.410307 26 C 8.945508 9.968917 10.312545 9.731085 8.717373 27 C 10.172287 11.132151 11.385261 10.759624 9.804037 28 C 10.416560 11.275398 11.357635 10.636014 9.763152 29 C 9.485410 10.280711 10.247318 9.451905 8.621116 30 C 8.160716 9.013753 9.047715 8.270403 7.369641 31 C 11.776433 12.586942 12.608370 11.867125 11.047795 32 H 5.000561 5.242008 5.486610 5.394497 5.087172 33 H 4.300764 5.449142 6.348507 6.247005 5.236290 34 H 1.083692 2.130000 3.399084 3.891890 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896540 2.686669 37 H 7.272513 8.466184 9.145161 8.792227 7.676631 38 H 8.983727 10.075560 10.557802 10.066858 9.009469 39 H 11.049091 12.032696 12.346991 11.765499 10.798837 40 H 9.907607 10.605628 10.431882 9.570213 8.831501 41 H 7.503989 8.289223 8.208413 7.354853 6.493240 42 H 4.066161 5.018121 5.097425 4.181102 2.926800 43 H 4.458998 5.692745 6.155121 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470535 0.000000 26 C 6.019874 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216952 4.262233 2.791924 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105841 4.165288 3.797462 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842311 10.005825 11.351615 33 H 4.647158 5.271560 6.603277 7.213130 8.658100 34 H 3.873562 4.588301 6.223337 6.566671 7.935350 35 H 6.005840 7.061413 9.143260 8.881436 9.916276 36 H 1.085375 2.089661 4.455310 3.865957 4.925983 37 H 4.831824 3.483581 1.081864 2.240861 2.943644 38 H 6.202555 4.841418 2.712797 2.746677 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954634 6.192112 5.917924 4.623381 3.405000 41 H 4.477438 3.778542 4.072690 2.667574 2.149547 42 H 2.693317 3.888082 6.087809 5.899806 7.096053 43 H 2.770718 3.486269 5.205688 5.384647 6.699871 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487117 13.738612 13.958707 12.959222 11.629331 33 H 9.506992 10.858698 11.417691 10.729377 9.360745 34 H 8.931422 10.213102 10.598288 9.781509 8.437789 35 H 11.154275 12.180973 12.101131 10.975350 9.830811 36 H 6.252443 7.325324 7.314283 6.223412 4.923613 37 H 2.884833 4.218142 5.266987 5.308237 4.319973 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300030 9.451084 9.560138 8.541036 7.253109 43 H 7.708945 8.959683 9.316910 8.507565 7.182067 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836394 4.164470 0.000000 34 H 11.984575 5.223722 3.852472 0.000000 35 H 13.308250 6.126481 7.329374 4.260448 0.000000 36 H 8.632011 6.781996 5.425806 4.510810 5.821531 37 H 6.598422 10.681202 7.211783 6.970730 10.070349 38 H 4.576424 12.486604 9.235749 8.839559 11.427253 39 H 2.672291 14.623031 11.574798 11.020952 13.143167 40 H 2.674147 13.303377 11.360113 10.304226 11.102498 41 H 4.593617 10.882891 8.934949 7.896134 8.979047 42 H 10.883981 4.586867 3.829267 4.541592 6.136186 43 H 10.691772 5.131900 2.758222 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607658 2.210947 0.000000 39 H 8.326283 4.658932 2.450558 0.000000 40 H 6.548045 6.333963 4.960918 4.306063 0.000000 41 H 4.115065 4.805246 4.303163 4.959302 2.478216 42 H 2.668476 7.061659 8.473464 10.384596 8.879146 43 H 3.314865 6.033466 7.671594 9.781989 9.039483 41 42 43 41 H 0.000000 42 H 6.513071 0.000000 43 H 6.669568 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167520 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474987744 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2853 136. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2598 1377. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000187 0.000000054 0.000000128 2 9 -0.000001520 -0.000000388 0.000000735 3 9 -0.000000532 -0.000000214 -0.000000458 4 8 -0.000000551 -0.000000181 -0.000000013 5 1 -0.000000601 -0.000000155 0.000000266 6 7 -0.000001523 -0.000000507 -0.000000711 7 7 -0.000001209 -0.000000450 -0.000000826 8 7 -0.000000982 -0.000000344 -0.000000671 9 7 0.000000518 0.000000234 0.000000054 10 7 0.000002571 0.000000834 0.000000502 11 6 -0.000001538 -0.000000560 -0.000000828 12 6 -0.000001150 -0.000000421 -0.000000646 13 6 -0.000000591 -0.000000240 -0.000000644 14 6 -0.000000482 -0.000000167 -0.000000221 15 6 -0.000000802 -0.000000186 -0.000000031 16 6 -0.000001043 -0.000000302 0.000000293 17 6 -0.000001263 -0.000000313 0.000000432 18 6 -0.000001171 -0.000000222 0.000000395 19 6 -0.000001011 -0.000000607 0.000000009 20 6 -0.000000800 -0.000000116 -0.000000159 21 6 -0.000000096 -0.000000031 -0.000000199 22 6 0.000000165 0.000000024 0.000000061 23 6 0.000000621 0.000000204 0.000000333 24 6 0.000000764 0.000000209 0.000000256 25 6 0.000001154 0.000000398 0.000000281 26 6 0.000001422 0.000000469 0.000000425 27 6 0.000001789 0.000000608 0.000000472 28 6 0.000001891 0.000000614 0.000000403 29 6 0.000001625 0.000000511 0.000000272 30 6 0.000001264 0.000000410 0.000000202 31 6 0.000002276 0.000000725 0.000000429 32 1 -0.000001794 -0.000000633 -0.000000912 33 1 -0.000001024 -0.000000367 -0.000000518 34 1 -0.000001071 -0.000000294 0.000000389 35 1 -0.000001407 -0.000000404 0.000000497 36 1 -0.000000054 -0.000000009 -0.000000224 37 1 0.000000770 0.000000254 0.000000420 38 1 0.000001368 0.000000452 0.000000460 39 1 0.000002008 0.000000668 0.000000564 40 1 0.000001697 0.000000537 0.000000201 41 1 0.000001048 0.000000331 0.000000092 42 1 -0.000000519 -0.000000224 -0.000000784 43 1 -0.000000403 -0.000000200 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002571 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000024 Search for a local minimum. Step number 74 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 74 DE= -1.96D-11 DEPred=-1.26D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00062 0.00274 0.00401 0.00512 0.00666 Eigenvalues --- 0.01169 0.01508 0.01578 0.01712 0.01802 Eigenvalues --- 0.01831 0.01861 0.01946 0.02066 0.02077 Eigenvalues --- 0.02094 0.02129 0.02139 0.02145 0.02181 Eigenvalues --- 0.02192 0.02201 0.02211 0.02219 0.02316 Eigenvalues --- 0.02364 0.02417 0.02479 0.02512 0.02532 Eigenvalues --- 0.02686 0.03810 0.04693 0.04949 0.05502 Eigenvalues --- 0.05680 0.06186 0.06706 0.07117 0.07361 Eigenvalues --- 0.07638 0.08495 0.09342 0.11326 0.12735 Eigenvalues --- 0.14972 0.15434 0.15803 0.15879 0.15992 Eigenvalues --- 0.15999 0.16006 0.16034 0.16063 0.16126 Eigenvalues --- 0.16173 0.16270 0.18950 0.21126 0.22071 Eigenvalues --- 0.22686 0.23002 0.23337 0.23743 0.23838 Eigenvalues --- 0.23866 0.24039 0.24241 0.24852 0.25016 Eigenvalues --- 0.25155 0.25559 0.25869 0.26275 0.26688 Eigenvalues --- 0.27574 0.28629 0.32217 0.33765 0.34350 Eigenvalues --- 0.34521 0.34775 0.34984 0.35252 0.35343 Eigenvalues --- 0.35367 0.35390 0.35450 0.35539 0.35833 Eigenvalues --- 0.35871 0.35962 0.36263 0.36758 0.40455 Eigenvalues --- 0.40615 0.40873 0.41233 0.41991 0.42520 Eigenvalues --- 0.43307 0.44452 0.44972 0.45709 0.45991 Eigenvalues --- 0.46677 0.46790 0.47039 0.47698 0.49013 Eigenvalues --- 0.50014 0.51058 0.51725 0.52501 0.52677 Eigenvalues --- 0.54014 0.54493 0.54664 0.55788 0.57368 Eigenvalues --- 0.60055 0.66359 1.26822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.73247818D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.78189 0.21811 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 -0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 -0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 -0.00000 0.00000 0.00000 2.65761 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 0.00000 2.72194 R13 2.53604 0.00000 -0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 -0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 -0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 -0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 -0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 -0.00000 -0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 -0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 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D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.050586D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200615 5.357295 7.722659 2 9 0 -0.349924 7.417940 1.469622 3 9 0 2.952299 10.149494 4.814113 4 8 0 2.729751 5.925647 5.047761 5 1 0 1.785141 5.732431 4.980049 6 7 0 5.158139 6.088289 1.631975 7 7 0 4.906015 8.150121 2.525584 8 7 0 4.745845 7.199226 3.471107 9 7 0 1.882680 7.727843 8.746254 10 7 0 -0.105240 9.146652 15.942543 11 6 0 5.151696 7.433671 1.444586 12 6 0 4.894494 5.980075 2.920973 13 6 0 4.414077 7.549005 4.828423 14 6 0 2.914225 7.317102 5.135082 15 6 0 2.014236 8.094527 4.123092 16 6 0 1.193724 7.391106 3.236058 17 6 0 0.433826 8.105573 2.322593 18 6 0 0.417220 9.501096 2.306414 19 6 0 1.256590 10.199056 3.160039 20 6 0 2.045117 9.486319 4.023921 21 6 0 2.562539 7.842267 6.470886 22 6 0 2.206059 7.121807 7.593366 23 6 0 1.769419 5.504772 9.340496 24 6 0 1.643085 6.851459 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070076 6.427765 12.128679 27 6 0 0.716120 6.893108 13.384911 28 6 0 0.558533 8.268835 13.596116 29 6 0 0.758878 9.171487 12.542729 30 6 0 1.112083 8.695797 11.291392 31 6 0 0.192523 8.752926 14.890557 32 1 0 5.339626 7.900391 0.486924 33 1 0 4.803700 5.067498 3.491972 34 1 0 1.168353 6.308358 3.198601 35 1 0 -0.298594 9.996194 1.649618 36 1 0 2.576522 8.920319 6.595972 37 1 0 1.619108 4.621714 9.947164 38 1 0 1.191564 5.359516 11.987051 39 1 0 0.562507 6.197424 14.202323 40 1 0 0.636491 10.235974 12.710070 41 1 0 1.268446 9.385571 10.469758 42 1 0 4.668005 8.597191 4.970533 43 1 0 4.998711 6.932091 5.515101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060594 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799153 4.441007 4.571679 0.966543 0.000000 6 N 6.810120 5.668606 5.611161 4.194176 4.765852 7 N 6.490659 5.410735 3.612737 4.005719 4.648600 8 N 5.286454 5.479110 3.704667 2.858754 3.632377 9 N 2.601601 7.617738 4.740275 4.200511 4.263271 10 N 9.340379 14.577852 11.584308 11.709327 11.636440 11 C 7.241161 5.501700 4.854560 4.595957 5.169856 12 C 5.540851 5.628303 4.973948 3.035177 3.737539 13 C 4.252013 5.830475 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525932 3.617725 2.362279 2.463943 2.523165 16 C 5.027903 2.346032 3.632018 2.790917 2.478404 17 C 6.311520 1.347095 4.089987 4.177307 3.810503 18 C 7.048921 2.372398 3.624307 5.064249 4.818959 19 C 6.719474 3.629464 2.369356 4.898543 4.852066 20 C 5.545600 4.066800 1.373748 3.767673 3.882453 21 C 2.805889 5.803028 2.867073 2.393048 2.697842 22 C 1.769250 6.642363 4.177082 2.860972 2.989475 23 C 1.680796 8.372723 6.592480 4.418931 4.366414 24 C 2.560247 8.511934 6.059134 4.890758 4.877705 25 C 3.989369 9.735109 7.067091 6.350120 6.313190 26 C 4.673011 10.798720 8.420030 7.290134 7.217875 27 C 6.051739 11.974390 9.437326 8.631267 8.551707 28 C 6.758031 12.190208 9.294652 9.125738 9.065016 29 C 6.313457 11.265792 8.093152 8.402046 8.371049 30 C 5.006630 10.011870 6.888742 7.019509 7.004826 31 C 8.181778 13.498071 10.540469 10.550434 10.482270 32 H 8.287134 5.793914 5.429767 5.613581 6.125569 33 H 4.975817 6.014509 5.567983 2.730963 3.430482 34 H 4.736791 2.554546 4.532843 2.450270 1.971212 35 H 8.040352 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091034 2.197066 3.374685 3.660618 37 H 2.414053 9.141372 7.660415 5.190175 5.092493 38 H 4.382149 10.827262 8.803131 7.130237 7.041979 39 H 6.736116 12.823567 10.462717 9.411526 9.314580 40 H 7.149984 11.630220 8.229009 9.037237 9.019675 41 H 4.964121 9.353777 5.950231 6.595797 6.614326 42 H 4.915194 6.231101 2.319000 3.301506 4.064215 43 H 3.896490 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929329 6.025307 0.000000 10 N 15.551498 14.356899 13.522655 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516457 12 C 1.320126 2.205802 1.345761 6.786723 14.303351 13 C 3.592297 2.430310 1.440389 4.667907 12.103734 14 C 4.337844 3.386831 2.477406 3.778010 11.369505 15 C 4.484951 3.304165 2.947599 4.639546 12.053985 16 C 4.470682 3.855124 3.565057 5.563300 12.892790 17 C 5.183196 4.477015 4.553467 6.595853 13.670314 18 C 5.880343 4.692809 5.039059 6.838386 13.650736 19 C 5.869878 4.233081 4.612011 6.140413 12.897851 20 C 5.192198 3.495021 3.581945 5.041730 12.115814 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440688 7.954818 6.795587 2.303909 7.769470 24 C 8.856844 8.010772 6.990413 1.335829 6.853889 25 C 10.279972 9.321070 8.355246 2.435633 5.383617 26 C 11.269796 10.483338 9.437159 3.713668 4.829004 27 C 12.590106 11.707275 10.705882 4.855388 3.506362 28 C 13.001993 11.894173 11.008789 5.056402 2.591694 29 C 12.161586 10.889680 10.103467 4.214293 3.507998 30 C 10.792312 9.567186 8.752188 2.829926 4.828909 31 C 14.406513 13.246619 12.391551 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955266 16.433986 33 H 2.151099 3.232173 2.132615 6.573985 13.991209 34 H 4.291986 4.220801 3.696803 5.770758 13.118156 35 H 6.711779 5.591356 6.048737 7.763093 14.319456 36 H 6.271077 4.752662 4.175272 2.554824 9.726329 37 H 9.155214 8.850608 7.639330 3.340613 7.706686 38 H 11.112715 10.540587 9.409503 4.073007 5.627612 39 H 13.384521 12.610524 11.561268 5.818396 3.488867 40 H 12.663838 11.238478 10.557797 4.853406 3.490798 41 H 10.203342 8.824292 8.115018 2.468970 5.647608 42 H 4.204853 2.496856 2.051497 4.771779 11.977929 43 H 3.976944 3.229458 2.076828 4.558862 11.818889 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344735 3.973158 3.596003 2.563570 1.398167 17 C 4.845683 4.977284 4.736175 3.831991 2.395750 18 C 5.237582 5.728983 5.113321 4.359612 2.798074 19 C 5.075627 5.575957 4.447022 3.867067 2.435270 20 C 4.529588 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825066 5.510217 3.564092 2.565697 3.609125 23 C 8.803740 7.155577 5.615328 4.720236 5.829929 24 C 9.012401 7.591639 5.669801 4.785901 5.750678 25 C 10.377494 9.017234 6.990703 6.156732 7.027682 26 C 11.481346 9.980403 8.107605 7.287126 8.231583 27 C 12.749035 11.304267 9.344442 8.548165 9.429200 28 C 13.017462 11.747240 9.604989 8.834261 9.585803 29 C 12.061743 10.948362 8.689273 7.934577 8.580563 30 C 10.717789 9.578397 7.347670 6.561148 7.249822 31 C 14.391940 13.155537 10.978045 10.229298 10.940311 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495544 3.750863 3.838001 2.795637 2.181880 35 H 6.026129 6.686832 6.188926 5.445016 3.883761 36 H 5.947976 5.246298 2.895054 2.195119 2.667064 37 H 9.627050 7.870239 6.525519 5.665561 6.792375 38 H 11.451128 9.812775 8.150118 7.331384 8.366536 39 H 13.614287 12.086448 10.224059 9.433935 10.358446 40 H 12.455967 11.492158 9.143869 8.431390 8.956571 41 H 10.017148 9.040452 6.715104 5.953648 6.519445 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541371 4.670019 4.969600 4.268684 2.993036 22 C 4.481460 5.647093 6.067357 5.479539 4.284595 23 C 6.415126 7.602561 8.202277 7.778004 6.647909 24 C 6.527359 7.605170 7.972867 7.379802 6.293844 25 C 7.833031 8.820710 9.069362 8.415768 7.410306 26 C 8.945503 9.968911 10.312539 9.731081 8.717371 27 C 10.172283 11.132145 11.385255 10.759620 9.804035 28 C 10.416558 11.275395 11.357631 10.636011 9.763150 29 C 9.485409 10.280711 10.247318 9.451905 8.621115 30 C 8.160716 9.013753 9.047716 8.270403 7.369640 31 C 11.776430 12.586938 12.608366 11.867122 11.047793 32 H 5.000561 5.242009 5.486610 5.394496 5.087171 33 H 4.300764 5.449142 6.348507 6.247004 5.236289 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896540 2.686669 37 H 7.272512 8.466182 9.145160 8.792225 7.676631 38 H 8.983721 10.075552 10.557794 10.066853 9.009467 39 H 11.049085 12.032688 12.346983 11.765494 10.798834 40 H 9.907608 10.605629 10.431883 9.570214 8.831500 41 H 7.503992 8.289227 8.208417 7.354855 6.493241 42 H 4.066162 5.018121 5.097425 4.181102 2.926800 43 H 4.458998 5.692745 6.155122 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726650 3.019099 2.506586 1.400873 27 C 7.218997 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216952 4.262233 2.791924 29 C 6.472040 5.549029 4.971950 3.755124 2.420680 30 C 5.105841 4.165288 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842312 10.005826 11.351616 33 H 4.647158 5.271561 6.603280 7.213132 8.658102 34 H 3.873561 4.588299 6.223336 6.566669 7.935348 35 H 6.005840 7.061412 9.143258 8.881433 9.916272 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202556 4.841419 2.712797 2.746678 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954633 6.192112 5.917925 4.623381 3.405000 41 H 4.477437 3.778542 4.072690 2.667574 2.149547 42 H 2.693317 3.888083 6.087810 5.899808 7.096054 43 H 2.770719 3.486270 5.205690 5.384649 6.699874 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487120 13.738614 13.958708 12.959220 11.629330 33 H 9.506997 10.858703 11.417694 10.729377 9.360745 34 H 8.931417 10.213098 10.598286 9.781509 8.437789 35 H 11.154267 12.180965 12.101126 10.975348 9.830811 36 H 6.252444 7.325325 7.314282 6.223411 4.923612 37 H 2.884833 4.218143 5.266988 5.308238 4.319973 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300034 9.451088 9.560139 8.541034 7.253107 43 H 7.708951 8.959689 9.316913 8.507564 7.182065 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836396 4.164470 0.000000 34 H 11.984573 5.223723 3.852473 0.000000 35 H 13.308245 6.126482 7.329374 4.260448 0.000000 36 H 8.632011 6.781996 5.425806 4.510810 5.821531 37 H 6.598423 10.681204 7.211786 6.970728 10.070347 38 H 4.576424 12.486609 9.235756 8.839553 11.427243 39 H 2.672291 14.623035 11.574804 11.020946 13.143157 40 H 2.674147 13.303374 11.360111 10.304227 11.102499 41 H 4.593617 10.882888 8.934947 7.896137 8.979050 42 H 10.883982 4.586868 3.829267 4.541592 6.136187 43 H 10.691775 5.131900 2.758222 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607660 2.210947 0.000000 39 H 8.326283 4.658932 2.450558 0.000000 40 H 6.548044 6.333964 4.960918 4.306063 0.000000 41 H 4.115063 4.805247 4.303163 4.959302 2.478216 42 H 2.668476 7.061660 8.473471 10.384602 8.879142 43 H 3.314865 6.033468 7.671604 9.781997 9.039480 41 42 43 41 H 0.000000 42 H 6.513065 0.000000 43 H 6.669562 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167519 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474833845 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000009 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 633. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1235 283. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3084 3004. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 2 cycles NFock= 2 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 0.000000179 0.000000068 0.000000145 2 9 -0.000001521 -0.000000395 0.000000737 3 9 -0.000000466 -0.000000181 -0.000000395 4 8 -0.000000519 -0.000000145 -0.000000011 5 1 -0.000000638 -0.000000165 0.000000263 6 7 -0.000001505 -0.000000491 -0.000000751 7 7 -0.000001227 -0.000000459 -0.000000784 8 7 -0.000000975 -0.000000316 -0.000000689 9 7 0.000000500 0.000000273 0.000000120 10 7 0.000002588 0.000000812 0.000000454 11 6 -0.000001533 -0.000000606 -0.000000821 12 6 -0.000001167 -0.000000389 -0.000000632 13 6 -0.000000588 -0.000000256 -0.000000666 14 6 -0.000000449 -0.000000197 -0.000000296 15 6 -0.000000775 -0.000000208 0.000000014 16 6 -0.000001067 -0.000000346 0.000000261 17 6 -0.000001242 -0.000000217 0.000000441 18 6 -0.000001110 -0.000000130 0.000000460 19 6 -0.000001054 -0.000000839 -0.000000028 20 6 -0.000000911 -0.000000014 -0.000000271 21 6 -0.000000091 -0.000000021 -0.000000194 22 6 0.000000157 -0.000000062 0.000000092 23 6 0.000000620 0.000000210 0.000000316 24 6 0.000000773 0.000000190 0.000000232 25 6 0.000001156 0.000000406 0.000000277 26 6 0.000001442 0.000000469 0.000000406 27 6 0.000001820 0.000000505 0.000000451 28 6 0.000001915 0.000000558 0.000000322 29 6 0.000001625 0.000000581 0.000000175 30 6 0.000001259 0.000000386 0.000000161 31 6 0.000002204 0.000000824 0.000000673 32 1 -0.000001794 -0.000000632 -0.000000909 33 1 -0.000001026 -0.000000381 -0.000000512 34 1 -0.000001072 -0.000000298 0.000000395 35 1 -0.000001399 -0.000000427 0.000000503 36 1 -0.000000059 0.000000029 -0.000000222 37 1 0.000000773 0.000000267 0.000000413 38 1 0.000001383 0.000000462 0.000000466 39 1 0.000002021 0.000000670 0.000000588 40 1 0.000001674 0.000000558 0.000000215 41 1 0.000001028 0.000000326 0.000000099 42 1 -0.000000522 -0.000000215 -0.000000780 43 1 -0.000000408 -0.000000201 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002588 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000046 Search for a local minimum. Step number 75 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 75 DE= 2.46D-11 DEPred=-1.05D-12 R=-2.34D+01 Trust test=-2.34D+01 RLast= 1.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00064 0.00266 0.00396 0.00511 0.00657 Eigenvalues --- 0.01168 0.01502 0.01579 0.01710 0.01803 Eigenvalues --- 0.01836 0.01854 0.01966 0.02069 0.02077 Eigenvalues --- 0.02095 0.02130 0.02139 0.02145 0.02181 Eigenvalues --- 0.02192 0.02200 0.02211 0.02220 0.02313 Eigenvalues --- 0.02364 0.02417 0.02483 0.02512 0.02536 Eigenvalues --- 0.02689 0.03819 0.04701 0.04949 0.05506 Eigenvalues --- 0.05671 0.06173 0.06705 0.07086 0.07368 Eigenvalues --- 0.07625 0.08495 0.09339 0.11203 0.12731 Eigenvalues --- 0.14915 0.15431 0.15805 0.15880 0.15994 Eigenvalues --- 0.16000 0.16007 0.16031 0.16064 0.16134 Eigenvalues --- 0.16170 0.16263 0.18956 0.21188 0.22072 Eigenvalues --- 0.22681 0.23006 0.23316 0.23763 0.23848 Eigenvalues --- 0.23870 0.24042 0.24227 0.24857 0.25018 Eigenvalues --- 0.25157 0.25560 0.25870 0.26295 0.26681 Eigenvalues --- 0.27578 0.28619 0.32199 0.33660 0.34352 Eigenvalues --- 0.34527 0.34769 0.34982 0.35251 0.35343 Eigenvalues --- 0.35367 0.35390 0.35450 0.35539 0.35831 Eigenvalues --- 0.35871 0.35943 0.36287 0.36820 0.40482 Eigenvalues --- 0.40653 0.40850 0.41267 0.41986 0.42520 Eigenvalues --- 0.43349 0.44479 0.45030 0.45708 0.45943 Eigenvalues --- 0.46677 0.46796 0.47043 0.47715 0.48995 Eigenvalues --- 0.50014 0.50996 0.51747 0.52437 0.52666 Eigenvalues --- 0.54038 0.54493 0.54643 0.55770 0.57359 Eigenvalues --- 0.60043 0.66267 1.26833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.95994789D-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: 0.23399 0.76601 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 -0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 -0.00000 0.00000 0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 -0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 -0.00000 0.00000 0.00000 2.65761 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 -0.00000 0.00000 2.49431 R11 2.54312 0.00000 -0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 -0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 -0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 0.00000 -0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 -0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 -0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 -0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 -0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 -0.00000 0.00000 -0.00000 2.04443 R35 2.77891 0.00000 -0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 -0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 -0.00000 0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 -0.00000 0.00000 2.61845 R39 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 -0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 -0.00000 0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 -0.00000 -0.00000 0.00000 -0.00000 1.78742 A4 1.78573 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.545944D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200613 5.357295 7.722659 2 9 0 -0.349922 7.417943 1.469619 3 9 0 2.952300 10.149495 4.814114 4 8 0 2.729748 5.925647 5.047760 5 1 0 1.785138 5.732432 4.980049 6 7 0 5.158139 6.088287 1.631976 7 7 0 4.906016 8.150120 2.525586 8 7 0 4.745845 7.199224 3.471108 9 7 0 1.882678 7.727843 8.746254 10 7 0 -0.105237 9.146651 15.942545 11 6 0 5.151697 7.433669 1.444588 12 6 0 4.894492 5.980074 2.920974 13 6 0 4.414076 7.549004 4.828424 14 6 0 2.914223 7.317102 5.135081 15 6 0 2.014236 8.094528 4.123092 16 6 0 1.193724 7.391108 3.236056 17 6 0 0.433828 8.105576 2.322591 18 6 0 0.417223 9.501098 2.306412 19 6 0 1.256593 10.199057 3.160038 20 6 0 2.045119 9.486320 4.023921 21 6 0 2.562537 7.842267 6.470886 22 6 0 2.206057 7.121807 7.593366 23 6 0 1.769418 5.504772 9.340496 24 6 0 1.643084 6.851459 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070085 6.427765 12.128681 27 6 0 0.716129 6.893109 13.384914 28 6 0 0.558534 8.268835 13.596117 29 6 0 0.758871 9.171486 12.542728 30 6 0 1.112076 8.695796 11.291390 31 6 0 0.192525 8.752925 14.890558 32 1 0 5.339628 7.900389 0.486925 33 1 0 4.803697 5.067496 3.491972 34 1 0 1.168353 6.308360 3.198599 35 1 0 -0.298590 9.996198 1.649615 36 1 0 2.576521 8.920319 6.595972 37 1 0 1.619106 4.621714 9.947164 38 1 0 1.191578 5.359517 11.987055 39 1 0 0.562522 6.197425 14.202327 40 1 0 0.636478 10.235973 12.710068 41 1 0 1.268432 9.385570 10.469755 42 1 0 4.668005 8.597189 4.970534 43 1 0 4.998709 6.932089 5.515102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060596 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799153 4.441008 4.571679 0.966543 0.000000 6 N 6.810119 5.668605 5.611161 4.194176 4.765853 7 N 6.490658 5.410734 3.612737 4.005719 4.648600 8 N 5.286453 5.479109 3.704668 2.858754 3.632377 9 N 2.601601 7.617740 4.740275 4.200511 4.263271 10 N 9.340379 14.577856 11.584308 11.709327 11.636440 11 C 7.241161 5.501699 4.854561 4.595957 5.169856 12 C 5.540850 5.628302 4.973949 3.035177 3.737539 13 C 4.252012 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525932 3.617725 2.362279 2.463943 2.523165 16 C 5.027904 2.346032 3.632018 2.790917 2.478404 17 C 6.311522 1.347095 4.089987 4.177307 3.810503 18 C 7.048923 2.372397 3.624307 5.064249 4.818960 19 C 6.719475 3.629463 2.369356 4.898543 4.852066 20 C 5.545600 4.066800 1.373748 3.767673 3.882454 21 C 2.805889 5.803029 2.867073 2.393048 2.697842 22 C 1.769251 6.642365 4.177082 2.860972 2.989475 23 C 1.680796 8.372726 6.592480 4.418931 4.366415 24 C 2.560247 8.511937 6.059134 4.890758 4.877705 25 C 3.989369 9.735113 7.067091 6.350120 6.313191 26 C 4.673011 10.798726 8.420030 7.290134 7.217876 27 C 6.051739 11.974397 9.437326 8.631268 8.551708 28 C 6.758031 12.190212 9.294653 9.125738 9.065016 29 C 6.313457 11.265793 8.093152 8.402046 8.371048 30 C 5.006630 10.011870 6.888742 7.019509 7.004825 31 C 8.181778 13.498075 10.540469 10.550435 10.482270 32 H 8.287134 5.793913 5.429767 5.613582 6.125569 33 H 4.975816 6.014508 5.567983 2.730963 3.430482 34 H 4.736792 2.554546 4.532843 2.450270 1.971213 35 H 8.040354 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091035 2.197066 3.374685 3.660618 37 H 2.414053 9.141375 7.660415 5.190175 5.092494 38 H 4.382149 10.827271 8.803131 7.130237 7.041982 39 H 6.736116 12.823576 10.462717 9.411527 9.314582 40 H 7.149984 11.630218 8.229010 9.037237 9.019673 41 H 4.964121 9.353774 5.950232 6.595797 6.614324 42 H 4.915194 6.231101 2.319001 3.301506 4.064215 43 H 3.896489 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929329 6.025306 0.000000 10 N 15.551498 14.356898 13.522655 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205802 1.345761 6.786723 14.303350 13 C 3.592297 2.430310 1.440389 4.667906 12.103733 14 C 4.337844 3.386832 2.477406 3.778010 11.369505 15 C 4.484951 3.304165 2.947598 4.639547 12.053987 16 C 4.470681 3.855124 3.565056 5.563302 12.892792 17 C 5.183195 4.477015 4.553466 6.595855 13.670317 18 C 5.880343 4.692808 5.039058 6.838388 13.650740 19 C 5.869878 4.233080 4.612011 6.140415 12.897853 20 C 5.192198 3.495022 3.581945 5.041731 12.115816 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732096 5.833490 4.842470 1.342015 8.896677 23 C 8.440687 7.954817 6.795587 2.303909 7.769470 24 C 8.856843 8.010772 6.990413 1.335829 6.853889 25 C 10.279971 9.321069 8.355246 2.435633 5.383617 26 C 11.269794 10.483336 9.437157 3.713668 4.829004 27 C 12.590105 11.707273 10.705880 4.855388 3.506362 28 C 13.001992 11.894173 11.008788 5.056402 2.591694 29 C 12.161586 10.889681 10.103468 4.214293 3.507998 30 C 10.792312 9.567188 8.752189 2.829926 4.828909 31 C 14.406512 13.246619 12.391551 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573984 13.991208 34 H 4.291984 4.220800 3.696803 5.770759 13.118158 35 H 6.711778 5.591355 6.048737 7.763095 14.319461 36 H 6.271077 4.752662 4.175273 2.554825 9.726329 37 H 9.155213 8.850607 7.639329 3.340613 7.706686 38 H 11.112711 10.540584 9.409499 4.073006 5.627612 39 H 13.384518 12.610522 11.561265 5.818396 3.488867 40 H 12.663840 11.238480 10.557799 4.853407 3.490798 41 H 10.203343 8.824295 8.115020 2.468970 5.647608 42 H 4.204853 2.496856 2.051497 4.771778 11.977929 43 H 3.976945 3.229458 2.076828 4.558861 11.818888 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344734 3.973157 3.596002 2.563570 1.398167 17 C 4.845682 4.977283 4.736174 3.831991 2.395750 18 C 5.237581 5.728983 5.113321 4.359612 2.798074 19 C 5.075626 5.575957 4.447021 3.867067 2.435270 20 C 4.529588 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825066 5.510217 3.564092 2.565697 3.609125 23 C 8.803739 7.155576 5.615327 4.720236 5.829930 24 C 9.012400 7.591638 5.669800 4.785901 5.750679 25 C 10.377493 9.017233 6.990702 6.156732 7.027683 26 C 11.481344 9.980401 8.107603 7.287126 8.231585 27 C 12.749034 11.304265 9.344439 8.548165 9.429202 28 C 13.017461 11.747239 9.604988 8.834262 9.585805 29 C 12.061743 10.948363 8.689273 7.934577 8.580563 30 C 10.717790 9.578397 7.347672 6.561148 7.249822 31 C 14.391940 13.155537 10.978045 10.229298 10.940313 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495543 3.750862 3.838000 2.795637 2.181880 35 H 6.026128 6.686831 6.188926 5.445016 3.883761 36 H 5.947976 5.246298 2.895054 2.195119 2.667064 37 H 9.627050 7.870238 6.525518 5.665561 6.792376 38 H 11.451125 9.812772 8.150113 7.331383 8.366539 39 H 13.614285 12.086445 10.224055 9.433935 10.358449 40 H 12.455969 11.492160 9.143871 8.431391 8.956571 41 H 10.017150 9.040454 6.715107 5.953648 6.519444 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541372 4.670020 4.969601 4.268684 2.993036 22 C 4.481461 5.647094 6.067358 5.479540 4.284596 23 C 6.415128 7.602564 8.202279 7.778005 6.647910 24 C 6.527361 7.605172 7.972870 7.379803 6.293845 25 C 7.833033 8.820713 9.069364 8.415770 7.410307 26 C 8.945507 9.968916 10.312545 9.731084 8.717373 27 C 10.172287 11.132150 11.385260 10.759623 9.804037 28 C 10.416560 11.275398 11.357635 10.636014 9.763152 29 C 9.485410 10.280712 10.247318 9.451905 8.621115 30 C 8.160716 9.013753 9.047716 8.270404 7.369641 31 C 11.776432 12.586941 12.608369 11.867124 11.047795 32 H 5.000561 5.242008 5.486609 5.394496 5.087171 33 H 4.300763 5.449141 6.348507 6.247003 5.236289 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896540 2.686669 37 H 7.272514 8.466185 9.145162 8.792227 7.676632 38 H 8.983727 10.075559 10.557801 10.066857 9.009469 39 H 11.049091 12.032695 12.346990 11.765499 10.798837 40 H 9.907607 10.605628 10.431882 9.570213 8.831500 41 H 7.503990 8.289224 8.208414 7.354853 6.493240 42 H 4.066161 5.018121 5.097425 4.181102 2.926801 43 H 4.458998 5.692745 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524176 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726650 3.019099 2.506586 1.400873 27 C 7.218997 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216952 4.262233 2.791924 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105841 4.165288 3.797462 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842312 10.005825 11.351616 33 H 4.647158 5.271561 6.603279 7.213131 8.658102 34 H 3.873562 4.588301 6.223338 6.566671 7.935350 35 H 6.005840 7.061413 9.143260 8.881436 9.916275 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202556 4.841419 2.712798 2.746678 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954634 6.192112 5.917925 4.623381 3.405000 41 H 4.477437 3.778542 4.072690 2.667574 2.149547 42 H 2.693317 3.888082 6.087809 5.899807 7.096053 43 H 2.770718 3.486270 5.205689 5.384648 6.699872 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487118 13.738613 13.958707 12.959221 11.629331 33 H 9.506994 10.858700 11.417693 10.729377 9.360745 34 H 8.931421 10.213102 10.598288 9.781509 8.437789 35 H 11.154274 12.180971 12.101130 10.975349 9.830812 36 H 6.252444 7.325325 7.314283 6.223412 4.923613 37 H 2.884833 4.218143 5.266987 5.308237 4.319973 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300031 9.451085 9.560138 8.541035 7.253108 43 H 7.708947 8.959685 9.316911 8.507565 7.182067 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836395 4.164470 0.000000 34 H 11.984575 5.223722 3.852472 0.000000 35 H 13.308249 6.126481 7.329373 4.260448 0.000000 36 H 8.632011 6.781996 5.425806 4.510810 5.821531 37 H 6.598423 10.681204 7.211785 6.970730 10.070350 38 H 4.576424 12.486606 9.235752 8.839559 11.427251 39 H 2.672291 14.623033 11.574801 11.020952 13.143165 40 H 2.674147 13.303375 11.360113 10.304226 11.102498 41 H 4.593617 10.882890 8.934949 7.896135 8.979048 42 H 10.883981 4.586868 3.829267 4.541592 6.136187 43 H 10.691773 5.131900 2.758223 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607659 2.210947 0.000000 39 H 8.326283 4.658932 2.450558 0.000000 40 H 6.548044 6.333964 4.960918 4.306063 0.000000 41 H 4.115064 4.805247 4.303163 4.959302 2.478216 42 H 2.668476 7.061659 8.473466 10.384598 8.879145 43 H 3.314865 6.033466 7.671597 9.781992 9.039482 41 42 43 41 H 0.000000 42 H 6.513069 0.000000 43 H 6.669566 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167520 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474433237 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000006 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 580. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2339 1855. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 580. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2988 859. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 Conv=0.62D-09 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000169 0.000000089 0.000000186 2 9 -0.000001546 -0.000000419 0.000000699 3 9 -0.000000530 -0.000000212 -0.000000441 4 8 -0.000000586 -0.000000164 -0.000000023 5 1 -0.000000565 -0.000000149 0.000000267 6 7 -0.000001512 -0.000000559 -0.000000692 7 7 -0.000001224 -0.000000409 -0.000000833 8 7 -0.000000954 -0.000000388 -0.000000728 9 7 0.000000520 0.000000134 0.000000068 10 7 0.000002567 0.000000842 0.000000528 11 6 -0.000001542 -0.000000525 -0.000000799 12 6 -0.000001173 -0.000000432 -0.000000622 13 6 -0.000000591 -0.000000221 -0.000000589 14 6 -0.000000529 -0.000000212 -0.000000169 15 6 -0.000000747 -0.000000212 0.000000024 16 6 -0.000001024 -0.000000295 0.000000293 17 6 -0.000001276 -0.000000378 0.000000449 18 6 -0.000001266 -0.000000381 0.000000296 19 6 -0.000000941 -0.000000191 0.000000078 20 6 -0.000000751 -0.000000289 -0.000000133 21 6 -0.000000129 -0.000000044 -0.000000094 22 6 0.000000197 0.000000079 -0.000000017 23 6 0.000000630 0.000000225 0.000000280 24 6 0.000000767 0.000000281 0.000000208 25 6 0.000001163 0.000000368 0.000000270 26 6 0.000001439 0.000000480 0.000000392 27 6 0.000001794 0.000000637 0.000000476 28 6 0.000001887 0.000000635 0.000000407 29 6 0.000001608 0.000000495 0.000000302 30 6 0.000001252 0.000000398 0.000000212 31 6 0.000002293 0.000000699 0.000000360 32 1 -0.000001793 -0.000000631 -0.000000923 33 1 -0.000001022 -0.000000345 -0.000000534 34 1 -0.000001077 -0.000000295 0.000000389 35 1 -0.000001432 -0.000000381 0.000000468 36 1 -0.000000054 -0.000000062 -0.000000231 37 1 0.000000778 0.000000277 0.000000406 38 1 0.000001366 0.000000460 0.000000461 39 1 0.000002009 0.000000663 0.000000564 40 1 0.000001699 0.000000524 0.000000195 41 1 0.000001047 0.000000330 0.000000094 42 1 -0.000000516 -0.000000234 -0.000000796 43 1 -0.000000409 -0.000000188 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002567 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000015 Search for a local minimum. Step number 76 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 76 DE= -1.64D-11 DEPred=-2.55D-12 R= 6.43D+00 Trust test= 6.43D+00 RLast= 1.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00062 0.00273 0.00400 0.00510 0.00662 Eigenvalues --- 0.01166 0.01506 0.01578 0.01711 0.01802 Eigenvalues --- 0.01831 0.01857 0.01947 0.02066 0.02077 Eigenvalues --- 0.02095 0.02128 0.02139 0.02145 0.02181 Eigenvalues --- 0.02192 0.02201 0.02211 0.02219 0.02316 Eigenvalues --- 0.02364 0.02418 0.02480 0.02512 0.02533 Eigenvalues --- 0.02693 0.03810 0.04694 0.04949 0.05501 Eigenvalues --- 0.05698 0.06179 0.06702 0.07108 0.07360 Eigenvalues --- 0.07633 0.08495 0.09343 0.11325 0.12735 Eigenvalues --- 0.14971 0.15431 0.15799 0.15873 0.15991 Eigenvalues --- 0.15999 0.16006 0.16031 0.16065 0.16123 Eigenvalues --- 0.16175 0.16270 0.18955 0.21107 0.22072 Eigenvalues --- 0.22688 0.22999 0.23341 0.23748 0.23828 Eigenvalues --- 0.23859 0.24046 0.24245 0.24851 0.25013 Eigenvalues --- 0.25156 0.25564 0.25871 0.26304 0.26705 Eigenvalues --- 0.27584 0.28627 0.32221 0.33765 0.34348 Eigenvalues --- 0.34505 0.34769 0.34982 0.35256 0.35344 Eigenvalues --- 0.35367 0.35388 0.35450 0.35539 0.35833 Eigenvalues --- 0.35876 0.35956 0.36244 0.36744 0.40442 Eigenvalues --- 0.40605 0.40886 0.41228 0.41992 0.42521 Eigenvalues --- 0.43322 0.44494 0.44983 0.45710 0.45997 Eigenvalues --- 0.46681 0.46796 0.47048 0.47688 0.49025 Eigenvalues --- 0.50020 0.51031 0.51719 0.52506 0.52673 Eigenvalues --- 0.53992 0.54485 0.54803 0.55761 0.57344 Eigenvalues --- 0.60074 0.66310 1.26819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.34134397D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.21646037D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 -0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 -0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 -0.00000 0.00000 -0.00000 -0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95705 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 -0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07061 A33 2.06349 0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15435 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 -0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 -0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06901 A61 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 -0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 0.00000 0.00000 0.00000 0.00000 3.13751 D5 -2.86446 0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 -0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 0.00000 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D81 0.05903 -0.00000 0.00000 -0.00000 -0.00000 0.05903 D82 -3.08175 -0.00000 0.00000 -0.00000 -0.00000 -3.08175 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D87 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.162383D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200614 5.357296 7.722659 2 9 0 -0.349924 7.417941 1.469621 3 9 0 2.952299 10.149495 4.814113 4 8 0 2.729750 5.925647 5.047761 5 1 0 1.785140 5.732431 4.980049 6 7 0 5.158139 6.088287 1.631976 7 7 0 4.906015 8.150120 2.525585 8 7 0 4.745845 7.199225 3.471108 9 7 0 1.882679 7.727844 8.746254 10 7 0 -0.105239 9.146651 15.942544 11 6 0 5.151696 7.433669 1.444587 12 6 0 4.894493 5.980074 2.920974 13 6 0 4.414077 7.549005 4.828423 14 6 0 2.914224 7.317102 5.135082 15 6 0 2.014236 8.094528 4.123092 16 6 0 1.193724 7.391107 3.236057 17 6 0 0.433827 8.105574 2.322592 18 6 0 0.417221 9.501097 2.306413 19 6 0 1.256591 10.199057 3.160038 20 6 0 2.045118 9.486319 4.023921 21 6 0 2.562538 7.842267 6.470886 22 6 0 2.206059 7.121807 7.593366 23 6 0 1.769419 5.504772 9.340496 24 6 0 1.643085 6.851459 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070080 6.427765 12.128680 27 6 0 0.716123 6.893108 13.384912 28 6 0 0.558534 8.268834 13.596116 29 6 0 0.758875 9.171486 12.542729 30 6 0 1.112081 8.695797 11.291391 31 6 0 0.192524 8.752925 14.890557 32 1 0 5.339627 7.900389 0.486924 33 1 0 4.803699 5.067497 3.491973 34 1 0 1.168353 6.308359 3.198600 35 1 0 -0.298592 9.996196 1.649616 36 1 0 2.576522 8.920319 6.595972 37 1 0 1.619107 4.621715 9.947164 38 1 0 1.191569 5.359516 11.987052 39 1 0 0.562513 6.197424 14.202324 40 1 0 0.636486 10.235974 12.710070 41 1 0 1.268441 9.385571 10.469757 42 1 0 4.668005 8.597190 4.970533 43 1 0 4.998710 6.932091 5.515102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060594 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799153 4.441007 4.571678 0.966543 0.000000 6 N 6.810119 5.668606 5.611162 4.194175 4.765852 7 N 6.490658 5.410734 3.612737 4.005719 4.648600 8 N 5.286453 5.479110 3.704667 2.858754 3.632377 9 N 2.601601 7.617739 4.740275 4.200511 4.263271 10 N 9.340379 14.577854 11.584308 11.709327 11.636440 11 C 7.241160 5.501699 4.854561 4.595956 5.169855 12 C 5.540850 5.628303 4.973949 3.035177 3.737539 13 C 4.252012 5.830474 2.983210 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525932 3.617725 2.362279 2.463943 2.523164 16 C 5.027903 2.346032 3.632018 2.790917 2.478404 17 C 6.311521 1.347095 4.089987 4.177307 3.810503 18 C 7.048921 2.372398 3.624307 5.064249 4.818959 19 C 6.719475 3.629464 2.369356 4.898543 4.852066 20 C 5.545600 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803028 2.867073 2.393048 2.697842 22 C 1.769250 6.642364 4.177082 2.860972 2.989475 23 C 1.680796 8.372724 6.592480 4.418931 4.366414 24 C 2.560247 8.511935 6.059134 4.890757 4.877705 25 C 3.989369 9.735110 7.067091 6.350120 6.313190 26 C 4.673011 10.798722 8.420030 7.290133 7.217875 27 C 6.051739 11.974393 9.437326 8.631267 8.551707 28 C 6.758031 12.190209 9.294652 9.125738 9.065016 29 C 6.313457 11.265793 8.093152 8.402046 8.371049 30 C 5.006630 10.011870 6.888742 7.019509 7.004826 31 C 8.181778 13.498073 10.540469 10.550434 10.482270 32 H 8.287133 5.793913 5.429768 5.613581 6.125568 33 H 4.975815 6.014509 5.567983 2.730963 3.430482 34 H 4.736791 2.554546 4.532843 2.450270 1.971212 35 H 8.040353 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091034 2.197066 3.374685 3.660618 37 H 2.414053 9.141373 7.660415 5.190175 5.092493 38 H 4.382149 10.827265 8.803131 7.130236 7.041980 39 H 6.736116 12.823570 10.462717 9.411526 9.314580 40 H 7.149984 11.630220 8.229009 9.037237 9.019674 41 H 4.964121 9.353776 5.950232 6.595797 6.614325 42 H 4.915194 6.231101 2.319000 3.301506 4.064215 43 H 3.896489 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929329 6.025306 0.000000 10 N 15.551498 14.356899 13.522655 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516457 12 C 1.320126 2.205803 1.345761 6.786723 14.303350 13 C 3.592297 2.430310 1.440389 4.667907 12.103734 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484951 3.304165 2.947599 4.639546 12.053986 16 C 4.470682 3.855124 3.565057 5.563301 12.892791 17 C 5.183196 4.477015 4.553467 6.595853 13.670315 18 C 5.880344 4.692808 5.039059 6.838387 13.650738 19 C 5.869879 4.233081 4.612011 6.140414 12.897852 20 C 5.192198 3.495021 3.581945 5.041731 12.115815 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732095 5.833490 4.842470 1.342015 8.896677 23 C 8.440686 7.954817 6.795587 2.303909 7.769470 24 C 8.856843 8.010772 6.990413 1.335829 6.853888 25 C 10.279971 9.321070 8.355246 2.435633 5.383617 26 C 11.269794 10.483337 9.437158 3.713668 4.829004 27 C 12.590105 11.707274 10.705881 4.855388 3.506361 28 C 13.001992 11.894173 11.008789 5.056402 2.591694 29 C 12.161586 10.889681 10.103467 4.214293 3.507998 30 C 10.792312 9.567187 8.752188 2.829926 4.828909 31 C 14.406512 13.246619 12.391551 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955266 16.433987 33 H 2.151099 3.232173 2.132615 6.573984 13.991208 34 H 4.291985 4.220800 3.696803 5.770758 13.118157 35 H 6.711779 5.591355 6.048737 7.763094 14.319459 36 H 6.271077 4.752662 4.175273 2.554825 9.726329 37 H 9.155213 8.850607 7.639329 3.340613 7.706686 38 H 11.112712 10.540586 9.409501 4.073007 5.627612 39 H 13.384519 12.610523 11.561267 5.818396 3.488867 40 H 12.663839 11.238479 10.557798 4.853407 3.490798 41 H 10.203342 8.824294 8.115019 2.468970 5.647608 42 H 4.204853 2.496856 2.051497 4.771778 11.977929 43 H 3.976944 3.229458 2.076828 4.558861 11.818888 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344735 3.973158 3.596002 2.563570 1.398167 17 C 4.845683 4.977284 4.736174 3.831991 2.395750 18 C 5.237581 5.728984 5.113321 4.359612 2.798073 19 C 5.075627 5.575957 4.447021 3.867067 2.435270 20 C 4.529588 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825066 5.510216 3.564092 2.565697 3.609125 23 C 8.803739 7.155576 5.615328 4.720236 5.829929 24 C 9.012400 7.591638 5.669800 4.785901 5.750678 25 C 10.377493 9.017233 6.990702 6.156732 7.027682 26 C 11.481345 9.980402 8.107604 7.287126 8.231583 27 C 12.749035 11.304265 9.344441 8.548165 9.429200 28 C 13.017461 11.747239 9.604989 8.834261 9.585804 29 C 12.061743 10.948362 8.689273 7.934577 8.580563 30 C 10.717790 9.578397 7.347671 6.561148 7.249822 31 C 14.391940 13.155537 10.978045 10.229298 10.940312 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495544 3.750863 3.838001 2.795637 2.181880 35 H 6.026129 6.686832 6.188926 5.445016 3.883761 36 H 5.947976 5.246298 2.895054 2.195119 2.667064 37 H 9.627049 7.870237 6.525518 5.665560 6.792376 38 H 11.451126 9.812773 8.150116 7.331383 8.366537 39 H 13.614286 12.086446 10.224057 9.433934 10.358447 40 H 12.455968 11.492159 9.143869 8.431391 8.956572 41 H 10.017149 9.040453 6.715106 5.953648 6.519445 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541372 4.670019 4.969600 4.268684 2.993036 22 C 4.481460 5.647093 6.067357 5.479539 4.284595 23 C 6.415127 7.602562 8.202278 7.778005 6.647909 24 C 6.527359 7.605170 7.972868 7.379802 6.293844 25 C 7.833031 8.820711 9.069363 8.415769 7.410307 26 C 8.945505 9.968913 10.312541 9.731082 8.717372 27 C 10.172284 11.132147 11.385257 10.759621 9.804036 28 C 10.416559 11.275396 11.357633 10.636013 9.763151 29 C 9.485409 10.280712 10.247318 9.451905 8.621115 30 C 8.160716 9.013753 9.047716 8.270404 7.369641 31 C 11.776431 12.586939 12.608367 11.867123 11.047794 32 H 5.000561 5.242008 5.486610 5.394497 5.087171 33 H 4.300764 5.449142 6.348508 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896540 2.686669 37 H 7.272512 8.466183 9.145161 8.792226 7.676631 38 H 8.983723 10.075554 10.557796 10.066854 9.009467 39 H 11.049087 12.032690 12.346986 11.765496 10.798835 40 H 9.907608 10.605629 10.431883 9.570214 8.831501 41 H 7.503991 8.289226 8.208416 7.354855 6.493241 42 H 4.066161 5.018121 5.097425 4.181101 2.926800 43 H 4.458998 5.692745 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726650 3.019099 2.506586 1.400873 27 C 7.218997 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216952 4.262233 2.791924 29 C 6.472040 5.549029 4.971950 3.755124 2.420680 30 C 5.105841 4.165288 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842311 10.005825 11.351616 33 H 4.647158 5.271561 6.603279 7.213131 8.658101 34 H 3.873561 4.588300 6.223336 6.566670 7.935348 35 H 6.005840 7.061412 9.143259 8.881435 9.916274 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202556 4.841419 2.712797 2.746678 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954633 6.192112 5.917925 4.623381 3.405000 41 H 4.477437 3.778542 4.072690 2.667574 2.149547 42 H 2.693317 3.888083 6.087810 5.899807 7.096054 43 H 2.770718 3.486270 5.205689 5.384649 6.699873 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487119 13.738613 13.958707 12.959221 11.629331 33 H 9.506995 10.858701 11.417692 10.729377 9.360744 34 H 8.931418 10.213099 10.598286 9.781509 8.437789 35 H 11.154270 12.180968 12.101128 10.975349 9.830812 36 H 6.252444 7.325325 7.314283 6.223411 4.923613 37 H 2.884833 4.218143 5.266987 5.308237 4.319973 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300033 9.451087 9.560139 8.541034 7.253108 43 H 7.708949 8.959687 9.316912 8.507564 7.182066 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836395 4.164470 0.000000 34 H 11.984573 5.223722 3.852473 0.000000 35 H 13.308247 6.126481 7.329374 4.260448 0.000000 36 H 8.632011 6.781996 5.425806 4.510810 5.821531 37 H 6.598423 10.681203 7.211784 6.970728 10.070348 38 H 4.576424 12.486607 9.235753 8.839554 11.427246 39 H 2.672291 14.623034 11.574802 11.020948 13.143160 40 H 2.674147 13.303375 11.360111 10.304227 11.102500 41 H 4.593617 10.882889 8.934947 7.896136 8.979050 42 H 10.883982 4.586868 3.829267 4.541592 6.136187 43 H 10.691774 5.131900 2.758222 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607659 2.210947 0.000000 39 H 8.326283 4.658932 2.450558 0.000000 40 H 6.548044 6.333964 4.960918 4.306063 0.000000 41 H 4.115063 4.805247 4.303163 4.959302 2.478216 42 H 2.668476 7.061660 8.473469 10.384600 8.879144 43 H 3.314865 6.033467 7.671601 9.781995 9.039481 41 42 43 41 H 0.000000 42 H 6.513067 0.000000 43 H 6.669564 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167520 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475046633 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000004 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 629. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2615 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 629. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1711 224. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 2 cycles NFock= 2 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 0.000000202 0.000000040 0.000000059 2 9 -0.000001526 -0.000000386 0.000000732 3 9 -0.000000553 -0.000000244 -0.000000481 4 8 -0.000000545 -0.000000171 -0.000000011 5 1 -0.000000598 -0.000000152 0.000000274 6 7 -0.000001527 -0.000000551 -0.000000694 7 7 -0.000001207 -0.000000443 -0.000000846 8 7 -0.000000976 -0.000000378 -0.000000685 9 7 0.000000513 0.000000275 0.000000064 10 7 0.000002571 0.000000836 0.000000512 11 6 -0.000001538 -0.000000507 -0.000000818 12 6 -0.000001149 -0.000000419 -0.000000643 13 6 -0.000000604 -0.000000235 -0.000000619 14 6 -0.000000472 -0.000000202 -0.000000277 15 6 -0.000000844 -0.000000087 -0.000000077 16 6 -0.000001034 -0.000000302 0.000000309 17 6 -0.000001238 -0.000000293 0.000000443 18 6 -0.000001112 -0.000000072 0.000000449 19 6 -0.000000982 -0.000000948 0.000000047 20 6 -0.000000853 0.000000020 -0.000000213 21 6 -0.000000074 -0.000000007 -0.000000232 22 6 0.000000158 0.000000001 0.000000071 23 6 0.000000597 0.000000209 0.000000403 24 6 0.000000755 0.000000190 0.000000307 25 6 0.000001156 0.000000394 0.000000280 26 6 0.000001437 0.000000467 0.000000407 27 6 0.000001803 0.000000590 0.000000472 28 6 0.000001890 0.000000636 0.000000399 29 6 0.000001615 0.000000516 0.000000263 30 6 0.000001255 0.000000402 0.000000200 31 6 0.000002271 0.000000728 0.000000442 32 1 -0.000001791 -0.000000635 -0.000000920 33 1 -0.000001024 -0.000000354 -0.000000524 34 1 -0.000001074 -0.000000296 0.000000386 35 1 -0.000001413 -0.000000420 0.000000496 36 1 -0.000000056 0.000000010 -0.000000219 37 1 0.000000768 0.000000232 0.000000432 38 1 0.000001377 0.000000450 0.000000463 39 1 0.000002017 0.000000661 0.000000574 40 1 0.000001687 0.000000536 0.000000196 41 1 0.000001037 0.000000333 0.000000086 42 1 -0.000000519 -0.000000222 -0.000000782 43 1 -0.000000400 -0.000000203 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002571 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000048 Search for a local minimum. Step number 77 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 77 Trust test= 0.00D+00 RLast= 9.24D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00269 0.00396 0.00511 0.00657 Eigenvalues --- 0.01169 0.01505 0.01579 0.01711 0.01803 Eigenvalues --- 0.01835 0.01860 0.01961 0.02068 0.02077 Eigenvalues --- 0.02095 0.02129 0.02139 0.02145 0.02181 Eigenvalues --- 0.02192 0.02200 0.02211 0.02220 0.02315 Eigenvalues --- 0.02364 0.02417 0.02482 0.02511 0.02536 Eigenvalues --- 0.02697 0.03820 0.04702 0.04950 0.05506 Eigenvalues --- 0.05676 0.06170 0.06702 0.07079 0.07366 Eigenvalues --- 0.07621 0.08495 0.09341 0.11192 0.12733 Eigenvalues --- 0.14934 0.15430 0.15812 0.15881 0.15995 Eigenvalues --- 0.15999 0.16006 0.16027 0.16065 0.16134 Eigenvalues --- 0.16170 0.16256 0.18981 0.21159 0.22071 Eigenvalues --- 0.22687 0.23005 0.23322 0.23757 0.23834 Eigenvalues --- 0.23864 0.24049 0.24228 0.24854 0.25022 Eigenvalues --- 0.25161 0.25568 0.25871 0.26306 0.26689 Eigenvalues --- 0.27583 0.28616 0.32207 0.33689 0.34348 Eigenvalues --- 0.34505 0.34773 0.34985 0.35253 0.35345 Eigenvalues --- 0.35368 0.35390 0.35450 0.35539 0.35839 Eigenvalues --- 0.35874 0.35948 0.36255 0.36758 0.40477 Eigenvalues --- 0.40623 0.40809 0.41239 0.41987 0.42521 Eigenvalues --- 0.43349 0.44425 0.45043 0.45726 0.45969 Eigenvalues --- 0.46677 0.46803 0.47050 0.47726 0.49013 Eigenvalues --- 0.50056 0.51018 0.51711 0.52494 0.52684 Eigenvalues --- 0.53992 0.54488 0.54726 0.55758 0.57351 Eigenvalues --- 0.60061 0.66236 1.26801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.83555171D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.37689225D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 -0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 -0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 -0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 -0.00000 0.00000 0.00000 0.00000 1.84598 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08491 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15435 A43 2.22801 0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 -0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 -0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 -0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 -0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 -0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00001 -0.00001 3.13751 D5 -2.86446 -0.00000 0.00000 -0.00001 -0.00001 -2.86447 D6 -0.76025 -0.00000 0.00000 -0.00001 -0.00001 -0.76026 D7 1.31340 -0.00000 0.00000 -0.00000 -0.00000 1.31339 D8 0.00213 -0.00000 0.00000 -0.00000 -0.00000 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-3.08175 0.00000 0.00000 0.00006 0.00006 -3.08169 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-7.041348D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200586 5.357298 7.722654 2 9 0 -0.349897 7.417971 1.469578 3 9 0 2.952301 10.149498 4.814118 4 8 0 2.729718 5.925651 5.047756 5 1 0 1.785106 5.732444 4.980043 6 7 0 5.158139 6.088267 1.631995 7 7 0 4.906027 8.150103 2.525599 8 7 0 4.745839 7.199210 3.471122 9 7 0 1.882664 7.727846 8.746253 10 7 0 -0.105209 9.146640 15.942560 11 6 0 5.151711 7.433649 1.444604 12 6 0 4.894481 5.980057 2.920990 13 6 0 4.414062 7.548994 4.828434 14 6 0 2.914203 7.317105 5.135080 15 6 0 2.014233 8.094538 4.123081 16 6 0 1.193728 7.391124 3.236034 17 6 0 0.433847 8.105598 2.322560 18 6 0 0.417252 9.501121 2.306383 19 6 0 1.256616 10.199072 3.160020 20 6 0 2.045126 9.486330 4.023913 21 6 0 2.562515 7.842271 6.470883 22 6 0 2.206035 7.121810 7.593363 23 6 0 1.769401 5.504774 9.340494 24 6 0 1.643074 6.851461 9.725532 25 6 0 1.270719 7.321067 11.068401 26 6 0 1.070157 6.427767 12.128701 27 6 0 0.716209 6.893108 13.384937 28 6 0 0.558549 8.268828 13.596126 29 6 0 0.758811 9.171477 12.542722 30 6 0 1.112010 8.695790 11.291381 31 6 0 0.192547 8.752916 14.890571 32 1 0 5.339654 7.900366 0.486943 33 1 0 4.803673 5.067481 3.491989 34 1 0 1.168351 6.308377 3.198577 35 1 0 -0.298548 9.996226 1.649576 36 1 0 2.576502 8.920323 6.595970 37 1 0 1.619085 4.621717 9.947161 38 1 0 1.191708 5.359524 11.987085 39 1 0 0.562661 6.197426 14.202363 40 1 0 0.636367 10.235960 12.710051 41 1 0 1.268310 9.385562 10.469733 42 1 0 4.667997 8.597177 4.970545 43 1 0 4.998684 6.932075 5.515118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060615 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785333 4.951203 4.236156 0.000000 5 H 2.799155 4.441014 4.571679 0.966543 0.000000 6 N 6.810107 5.668594 5.611170 4.194175 4.765857 7 N 6.490650 5.410724 3.612747 4.005719 4.648604 8 N 5.286442 5.479102 3.704675 2.858753 3.632380 9 N 2.601601 7.617765 4.740276 4.200511 4.263272 10 N 9.340378 14.577907 11.584314 11.709327 11.636443 11 C 7.241151 5.501687 4.854571 4.595956 5.169860 12 C 5.540837 5.628294 4.973955 3.035176 3.737543 13 C 4.252001 5.830470 2.983215 2.349544 3.199101 14 C 3.323497 4.909219 2.850776 1.406344 1.951934 15 C 4.525940 3.617725 2.362279 2.463943 2.523168 16 C 5.027919 2.346032 3.632018 2.790916 2.478410 17 C 6.311539 1.347095 4.089987 4.177306 3.810509 18 C 7.048939 2.372397 3.624307 5.064249 4.818964 19 C 6.719485 3.629462 2.369356 4.898542 4.852067 20 C 5.545607 4.066801 1.373748 3.767672 3.882455 21 C 2.805889 5.803036 2.867072 2.393048 2.697839 22 C 1.769251 6.642382 4.177082 2.860971 2.989475 23 C 1.680796 8.372757 6.592480 4.418930 4.366418 24 C 2.560247 8.511970 6.059135 4.890757 4.877708 25 C 3.989368 9.735151 7.067093 6.350120 6.313193 26 C 4.673010 10.798794 8.420028 7.290133 7.217890 27 C 6.051738 11.974466 9.437326 8.631267 8.551720 28 C 6.758030 12.190258 9.294657 9.125737 9.065019 29 C 6.313456 11.265812 8.093160 8.402045 8.371042 30 C 5.006630 10.011883 6.888750 7.019508 7.004817 31 C 8.181777 13.498124 10.540474 10.550434 10.482273 32 H 8.287126 5.793900 5.429778 5.613581 6.125574 33 H 4.975800 6.014502 5.567989 2.730963 3.430485 34 H 4.736806 2.554547 4.532843 2.450268 1.971220 35 H 8.040373 2.585040 4.539365 6.106358 5.797712 36 H 3.755779 6.091039 2.197065 3.374685 3.660614 37 H 2.414054 9.141408 7.660416 5.190175 5.092498 38 H 4.382147 10.827358 8.803124 7.130235 7.042004 39 H 6.736115 12.823661 10.462715 9.411526 9.314599 40 H 7.149983 11.630220 8.229022 9.037237 9.019661 41 H 4.964120 9.353758 5.950244 6.595796 6.614306 42 H 4.915185 6.231096 2.319004 3.301506 4.064216 43 H 3.896471 6.723824 3.876970 2.525772 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001852 6.929326 6.025300 0.000000 10 N 15.551487 14.356894 13.522645 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005454 15.516451 12 C 1.320126 2.205803 1.345761 6.786715 14.303337 13 C 3.592297 2.430310 1.440389 4.667898 12.103722 14 C 4.337844 3.386832 2.477406 3.778010 11.369507 15 C 4.484951 3.304165 2.947598 4.639558 12.054005 16 C 4.470675 3.855117 3.565051 5.563320 12.892822 17 C 5.183188 4.477007 4.553461 6.595877 13.670360 18 C 5.880339 4.692804 5.039055 6.838411 13.650786 19 C 5.869878 4.233080 4.612010 6.140432 12.897888 20 C 5.192201 3.495025 3.581947 5.041742 12.115836 21 C 5.764428 4.599138 3.765501 2.377520 9.926268 22 C 6.732090 5.833487 4.842465 1.342015 8.896678 23 C 8.440674 7.954808 6.795574 2.303909 7.769467 24 C 8.856833 8.010765 6.990402 1.335829 6.853888 25 C 10.279960 9.321063 8.355235 2.435634 5.383616 26 C 11.269769 10.483315 9.437130 3.713667 4.829004 27 C 12.590082 11.707255 10.705855 4.855387 3.506362 28 C 13.001981 11.894168 11.008778 5.056403 2.591694 29 C 12.161589 10.889690 10.103472 4.214295 3.507998 30 C 10.792316 9.567197 8.752195 2.829929 4.828908 31 C 14.406502 13.246614 12.391540 6.454448 1.162050 32 H 2.151231 2.099171 3.122429 8.955264 16.433984 33 H 2.151099 3.232173 2.132615 6.573974 13.991189 34 H 4.291974 4.220790 3.696793 5.770776 13.118186 35 H 6.711772 5.591349 6.048733 7.763122 14.319517 36 H 6.271080 4.752667 4.175276 2.554825 9.726332 37 H 9.155199 8.850597 7.639316 3.340612 7.706680 38 H 11.112674 10.540550 9.409459 4.073004 5.627613 39 H 13.384487 12.610495 11.561232 5.818395 3.488867 40 H 12.663851 11.238499 10.557813 4.853409 3.490797 41 H 10.203359 8.824318 8.115041 2.468974 5.647608 42 H 4.204853 2.496856 2.051497 4.771771 11.977918 43 H 3.976944 3.229458 2.076828 4.558845 11.818865 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317364 3.257513 1.548347 0.000000 15 C 4.177892 3.769865 2.560140 1.561567 0.000000 16 C 4.344727 3.973152 3.595999 2.563569 1.398167 17 C 4.845674 4.977278 4.736171 3.831991 2.395750 18 C 5.237576 5.728980 5.113319 4.359612 2.798074 19 C 5.075626 5.575956 4.447020 3.867065 2.435269 20 C 4.529591 4.650721 3.164234 2.587571 1.395662 21 C 5.668720 4.637634 2.492364 1.477787 2.424134 22 C 6.825063 5.510210 3.564085 2.565697 3.609134 23 C 8.803729 7.155561 5.615314 4.720235 5.829942 24 C 9.012393 7.591626 5.669788 4.785900 5.750692 25 C 10.377486 9.017220 6.990689 6.156732 7.027698 26 C 11.481324 9.980373 8.107573 7.287123 8.231607 27 C 12.749015 11.304238 9.344412 8.548163 9.429224 28 C 13.017455 11.747226 9.604976 8.834262 9.585822 29 C 12.061750 10.948363 8.689278 7.934581 8.580573 30 C 10.717798 9.578400 7.347678 6.561152 7.249830 31 C 14.391934 13.155523 10.978033 10.229300 10.940331 32 H 1.081787 3.132148 4.452946 5.275242 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495532 3.750852 3.837994 2.795635 2.181879 35 H 6.026121 6.686827 6.188923 5.445016 3.883761 36 H 5.947980 5.246300 2.895057 2.195120 2.667067 37 H 9.627039 7.870222 6.525505 5.665561 6.792389 38 H 11.451092 9.812730 8.150069 7.331377 8.366565 39 H 13.614258 12.086409 10.224019 9.433931 10.358476 40 H 12.455985 11.492170 9.143886 8.431397 8.956576 41 H 10.017170 9.040470 6.715131 5.953655 6.519443 42 H 3.744333 3.331859 1.087827 2.177487 2.830778 43 H 4.104153 2.765267 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809680 2.400192 1.385772 0.000000 20 C 2.394894 2.719787 2.366454 1.369694 0.000000 21 C 3.541378 4.670026 4.969608 4.268688 2.993039 22 C 4.481474 5.647110 6.067374 5.479550 4.284603 23 C 6.415149 7.602590 8.202305 7.778023 6.647920 24 C 6.527382 7.605200 7.972898 7.379824 6.293857 25 C 7.833058 8.820746 9.069399 8.415795 7.410322 26 C 8.945549 9.968972 10.312600 9.731123 8.717394 27 C 10.172328 11.132207 11.385318 10.759664 9.804060 28 C 10.416588 11.275437 11.357676 10.636045 9.763170 29 C 9.485422 10.280729 10.247339 9.451924 8.621128 30 C 8.160725 9.013765 9.047731 8.270417 7.369651 31 C 11.776462 12.586982 12.608413 11.867158 11.047814 32 H 5.000554 5.241999 5.486604 5.394496 5.087175 33 H 4.300759 5.449137 6.348505 6.247003 5.236291 34 H 1.083692 2.130001 3.399084 3.891887 3.398426 35 H 3.395629 2.136302 1.090364 2.177412 3.374949 36 H 3.942039 4.849409 4.837380 3.896544 2.686671 37 H 7.272535 8.466212 9.145189 8.792245 7.676643 38 H 8.983779 10.075629 10.557869 10.066902 9.009493 39 H 11.049141 12.032764 12.347060 11.765546 10.798863 40 H 9.907610 10.605632 10.431890 9.570223 8.831509 41 H 7.503981 8.289213 8.208406 7.354851 6.493242 42 H 4.066157 5.018117 5.097422 4.181099 2.926800 43 H 4.458995 5.692742 6.155120 5.497529 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803911 3.604220 2.556025 1.470535 0.000000 26 C 6.019872 4.726648 3.019098 2.506586 1.400873 27 C 7.218995 5.984498 4.403885 3.775190 2.420118 28 C 7.413968 6.329536 5.216950 4.262233 2.791923 29 C 6.472045 5.549031 4.971948 3.755124 2.420680 30 C 5.105846 4.165290 3.797460 2.476987 1.401704 31 C 8.794155 7.743635 6.621196 5.691853 4.221567 32 H 6.597228 7.805570 9.842303 10.005820 11.351611 33 H 4.647156 5.271552 6.603260 7.213115 8.658084 34 H 3.873566 4.588313 6.223358 6.566692 7.935373 35 H 6.005848 7.061431 9.143291 8.881470 9.916317 36 H 1.085375 2.089661 4.455311 3.865958 4.925985 37 H 4.831825 3.483582 1.081864 2.240860 2.943641 38 H 6.202550 4.841415 2.712797 2.746676 2.167458 39 H 8.153570 6.872703 5.057050 4.651567 3.403768 40 H 6.954640 6.192115 5.917922 4.623381 3.405000 41 H 4.477445 3.778545 4.072688 2.667574 2.149546 42 H 2.693317 3.888077 6.087797 5.899795 7.096041 43 H 2.770715 3.486257 5.205666 5.384626 6.699849 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429426 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487101 13.738597 13.958704 12.959230 11.629340 33 H 9.506961 10.858669 11.417675 10.729373 9.360743 34 H 8.931462 10.213142 10.598314 9.781519 8.437796 35 H 11.154341 12.181041 12.101181 10.975375 9.830829 36 H 6.252441 7.325323 7.314285 6.223418 4.923620 37 H 2.884832 4.218139 5.266982 5.308232 4.319968 38 H 1.084423 2.128842 3.384370 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145392 1.084122 42 H 8.300000 9.451057 9.560127 8.541043 7.253119 43 H 7.708899 8.959640 9.316888 8.507564 7.182070 31 32 33 34 35 31 C 0.000000 32 H 15.319401 0.000000 33 H 12.836377 4.164470 0.000000 34 H 11.984602 5.223711 3.852464 0.000000 35 H 13.308303 6.126473 7.329370 4.260449 0.000000 36 H 8.632014 6.782001 5.425806 4.510812 5.821537 37 H 6.598417 10.681194 7.211765 6.970752 10.070382 38 H 4.576425 12.486577 9.235704 8.839612 11.427334 39 H 2.672291 14.623010 11.574760 11.021002 13.143250 40 H 2.674147 13.303394 11.360118 10.304226 11.102507 41 H 4.593617 10.882910 8.934961 7.896124 8.979038 42 H 10.883971 4.586867 3.829267 4.541586 6.136183 43 H 10.691750 5.131900 2.758223 4.519603 7.238239 36 37 38 39 40 36 H 0.000000 37 H 5.533999 0.000000 38 H 6.607652 2.210949 0.000000 39 H 8.326280 4.658930 2.450559 0.000000 40 H 6.548055 6.333958 4.960919 4.306063 0.000000 41 H 4.115076 4.805241 4.303163 4.959302 2.478216 42 H 2.668480 7.061647 8.473418 10.384559 8.879167 43 H 3.314866 6.033444 7.671527 9.781934 9.039498 41 42 43 41 H 0.000000 42 H 6.513101 0.000000 43 H 6.669594 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585081 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6470477843 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000062 0.000035 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1470. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2710 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1470. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2988 859. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000158 0.000000139 0.000000288 2 9 -0.000001561 -0.000000442 0.000000669 3 9 -0.000000495 -0.000000194 -0.000000405 4 8 -0.000000562 -0.000000111 -0.000000039 5 1 -0.000000611 -0.000000173 0.000000258 6 7 -0.000001457 -0.000000498 -0.000000774 7 7 -0.000001238 -0.000000429 -0.000000804 8 7 -0.000000933 -0.000000350 -0.000000740 9 7 0.000000545 0.000000076 0.000000038 10 7 0.000002584 0.000000820 0.000000472 11 6 -0.000001567 -0.000000612 -0.000000795 12 6 -0.000001219 -0.000000374 -0.000000593 13 6 -0.000000608 -0.000000232 -0.000000564 14 6 -0.000000531 -0.000000203 -0.000000149 15 6 -0.000000663 -0.000000384 0.000000156 16 6 -0.000001000 -0.000000308 0.000000291 17 6 -0.000001273 -0.000000349 0.000000465 18 6 -0.000001339 -0.000000576 0.000000229 19 6 -0.000000991 0.000000259 0.000000017 20 6 -0.000000698 -0.000000445 -0.000000079 21 6 -0.000000155 -0.000000024 -0.000000085 22 6 0.000000169 0.000000054 0.000000014 23 6 0.000000684 0.000000188 0.000000133 24 6 0.000000794 0.000000349 0.000000183 25 6 0.000001150 0.000000402 0.000000233 26 6 0.000001428 0.000000482 0.000000411 27 6 0.000001781 0.000000608 0.000000462 28 6 0.000001906 0.000000573 0.000000368 29 6 0.000001635 0.000000511 0.000000269 30 6 0.000001263 0.000000383 0.000000179 31 6 0.000002247 0.000000759 0.000000514 32 1 -0.000001795 -0.000000636 -0.000000916 33 1 -0.000001027 -0.000000377 -0.000000524 34 1 -0.000001097 -0.000000293 0.000000375 35 1 -0.000001434 -0.000000363 0.000000475 36 1 -0.000000051 -0.000000090 -0.000000224 37 1 0.000000772 0.000000291 0.000000380 38 1 0.000001339 0.000000469 0.000000481 39 1 0.000002003 0.000000665 0.000000565 40 1 0.000001704 0.000000541 0.000000205 41 1 0.000001054 0.000000326 0.000000114 42 1 -0.000000509 -0.000000240 -0.000000799 43 1 -0.000000400 -0.000000193 -0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002584 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000047 Search for a local minimum. Step number 78 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 78 DE= 5.41D-11 DEPred=-7.04D-12 R=-7.69D+00 Trust test=-7.69D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00064 0.00275 0.00395 0.00510 0.00660 Eigenvalues --- 0.01169 0.01507 0.01579 0.01711 0.01802 Eigenvalues --- 0.01824 0.01859 0.01950 0.02067 0.02077 Eigenvalues --- 0.02096 0.02128 0.02139 0.02145 0.02181 Eigenvalues --- 0.02192 0.02200 0.02211 0.02220 0.02321 Eigenvalues --- 0.02364 0.02419 0.02480 0.02511 0.02535 Eigenvalues --- 0.02705 0.03810 0.04697 0.04947 0.05503 Eigenvalues --- 0.05702 0.06176 0.06700 0.07105 0.07362 Eigenvalues --- 0.07627 0.08495 0.09344 0.11269 0.12734 Eigenvalues --- 0.14948 0.15426 0.15803 0.15870 0.15992 Eigenvalues --- 0.15999 0.16005 0.16028 0.16066 0.16118 Eigenvalues --- 0.16174 0.16258 0.18932 0.21111 0.22072 Eigenvalues --- 0.22685 0.23001 0.23327 0.23759 0.23825 Eigenvalues --- 0.23862 0.24052 0.24244 0.24849 0.25017 Eigenvalues --- 0.25153 0.25571 0.25871 0.26347 0.26713 Eigenvalues --- 0.27604 0.28620 0.32228 0.33728 0.34346 Eigenvalues --- 0.34524 0.34765 0.34986 0.35254 0.35345 Eigenvalues --- 0.35366 0.35388 0.35450 0.35538 0.35837 Eigenvalues --- 0.35868 0.35950 0.36194 0.36741 0.40462 Eigenvalues --- 0.40625 0.40818 0.41239 0.41992 0.42522 Eigenvalues --- 0.43323 0.44397 0.45008 0.45716 0.45987 Eigenvalues --- 0.46681 0.46808 0.47050 0.47706 0.49021 Eigenvalues --- 0.50052 0.50976 0.51712 0.52507 0.52674 Eigenvalues --- 0.53972 0.54495 0.54832 0.55747 0.57325 Eigenvalues --- 0.60056 0.66286 1.26794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.40875495D-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: 0.37540 0.62460 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 -0.00000 0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 -0.00000 0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 -0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 -0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 -0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 -0.00000 -0.00000 0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 0.00000 0.00000 2.95093 R22 2.79261 -0.00000 -0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 -0.00000 0.00000 2.63742 R25 2.62007 0.00000 -0.00000 0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 -0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 -0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 -0.00000 0.00000 2.58835 R31 2.60899 -0.00000 -0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 -0.00000 0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 -0.00000 0.00000 2.65759 R34 2.04443 -0.00000 -0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 -0.00000 0.00000 0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 0.00000 2.64884 R38 2.61845 -0.00000 -0.00000 0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 -0.00000 0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 -0.00000 0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 -0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 -0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 -0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 -0.00000 0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 -0.00000 -0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 -0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 0.00000 1.91618 A6 2.11306 -0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 -0.00000 -0.00000 -0.00000 -0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95705 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 -0.00000 0.00000 -0.00000 2.12136 A12 1.92511 0.00000 -0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 -0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 0.00000 2.14113 A15 1.95345 -0.00000 -0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 -0.00000 0.00000 -0.00000 1.87898 A17 1.90907 0.00000 -0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 0.00000 -0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 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0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13931 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.089555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200605 5.357296 7.722657 2 9 0 -0.349916 7.417953 1.469608 3 9 0 2.952302 10.149495 4.814115 4 8 0 2.729740 5.925648 5.047759 5 1 0 1.785129 5.732436 4.980048 6 7 0 5.158138 6.088280 1.631981 7 7 0 4.906019 8.150114 2.525589 8 7 0 4.745843 7.199219 3.471112 9 7 0 1.882675 7.727844 8.746254 10 7 0 -0.105231 9.146648 15.942548 11 6 0 5.151700 7.433662 1.444592 12 6 0 4.894489 5.980068 2.920978 13 6 0 4.414073 7.549000 4.828426 14 6 0 2.914218 7.317103 5.135081 15 6 0 2.014236 8.094531 4.123089 16 6 0 1.193725 7.391113 3.236050 17 6 0 0.433833 8.105583 2.322583 18 6 0 0.417231 9.501106 2.306405 19 6 0 1.256600 10.199062 3.160034 20 6 0 2.045122 9.486323 4.023919 21 6 0 2.562532 7.842268 6.470885 22 6 0 2.206052 7.121808 7.593365 23 6 0 1.769413 5.504773 9.340495 24 6 0 1.643082 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070108 6.427766 12.128688 27 6 0 0.716154 6.893109 13.384921 28 6 0 0.558538 8.268833 13.596119 29 6 0 0.758850 9.171483 12.542725 30 6 0 1.112054 8.695794 11.291386 31 6 0 0.192530 8.752922 14.890561 32 1 0 5.339634 7.900381 0.486929 33 1 0 4.803690 5.067491 3.491977 34 1 0 1.168352 6.308366 3.198593 35 1 0 -0.298578 9.996208 1.649606 36 1 0 2.576517 8.920320 6.595971 37 1 0 1.619099 4.621715 9.947163 38 1 0 1.191621 5.359519 11.987065 39 1 0 0.562566 6.197426 14.202339 40 1 0 0.636440 10.235969 12.710061 41 1 0 1.268392 9.385567 10.469747 42 1 0 4.668004 8.597185 4.970537 43 1 0 4.998702 6.932084 5.515106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060601 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951203 4.236155 0.000000 5 H 2.799153 4.441010 4.571679 0.966543 0.000000 6 N 6.810116 5.668602 5.611164 4.194175 4.765854 7 N 6.490656 5.410730 3.612739 4.005719 4.648601 8 N 5.286450 5.479107 3.704669 2.858754 3.632378 9 N 2.601601 7.617746 4.740276 4.200511 4.263271 10 N 9.340379 14.577869 11.584310 11.709327 11.636440 11 C 7.241158 5.501695 4.854564 4.595956 5.169857 12 C 5.540846 5.628301 4.973950 3.035177 3.737541 13 C 4.252009 5.830473 2.983212 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617725 2.362279 2.463943 2.523166 16 C 5.027908 2.346032 3.632018 2.790917 2.478406 17 C 6.311527 1.347095 4.089987 4.177306 3.810505 18 C 7.048927 2.372398 3.624307 5.064249 4.818961 19 C 6.719478 3.629463 2.369356 4.898542 4.852066 20 C 5.545602 4.066800 1.373748 3.767672 3.882454 21 C 2.805889 5.803030 2.867073 2.393048 2.697841 22 C 1.769251 6.642369 4.177082 2.860972 2.989475 23 C 1.680796 8.372734 6.592480 4.418931 4.366415 24 C 2.560247 8.511946 6.059134 4.890758 4.877705 25 C 3.989369 9.735122 7.067091 6.350120 6.313191 26 C 4.673011 10.798746 8.420030 7.290134 7.217880 27 C 6.051739 11.974416 9.437326 8.631268 8.551711 28 C 6.758031 12.190223 9.294654 9.125738 9.065016 29 C 6.313457 11.265796 8.093155 8.402046 8.371045 30 C 5.006630 10.011871 6.888745 7.019509 7.004821 31 C 8.181778 13.498087 10.540471 10.550434 10.482270 32 H 8.287131 5.793909 5.429770 5.613581 6.125570 33 H 4.975811 6.014508 5.567985 2.730964 3.430484 34 H 4.736796 2.554547 4.532843 2.450269 1.971215 35 H 8.040359 2.585040 4.539365 6.106358 5.797709 36 H 3.755778 6.091036 2.197066 3.374685 3.660616 37 H 2.414053 9.141384 7.660416 5.190175 5.092494 38 H 4.382148 10.827297 8.803129 7.130237 7.041989 39 H 6.736116 12.823600 10.462716 9.411527 9.314587 40 H 7.149983 11.630215 8.229014 9.037237 9.019668 41 H 4.964120 9.353765 5.950236 6.595797 6.614317 42 H 4.915191 6.231100 2.319001 3.301506 4.064215 43 H 3.896484 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025305 0.000000 10 N 15.551495 14.356897 13.522652 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205803 1.345761 6.786721 14.303347 13 C 3.592297 2.430310 1.440389 4.667904 12.103731 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484951 3.304165 2.947598 4.639549 12.053991 16 C 4.470680 3.855121 3.565055 5.563306 12.892799 17 C 5.183194 4.477012 4.553465 6.595860 13.670328 18 C 5.880342 4.692807 5.039058 6.838394 13.650751 19 C 5.869878 4.233080 4.612011 6.140419 12.897862 20 C 5.192199 3.495022 3.581945 5.041734 12.115821 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833489 4.842469 1.342015 8.896677 23 C 8.440683 7.954815 6.795583 2.303909 7.769469 24 C 8.856840 8.010770 6.990410 1.335829 6.853888 25 C 10.279968 9.321068 8.355243 2.435634 5.383617 26 C 11.269787 10.483330 9.437149 3.713668 4.829004 27 C 12.590098 11.707268 10.705873 4.855388 3.506362 28 C 13.001989 11.894172 11.008786 5.056402 2.591694 29 C 12.161588 10.889684 10.103470 4.214294 3.507998 30 C 10.792314 9.567191 8.752192 2.829927 4.828909 31 C 14.406510 13.246618 12.391548 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573982 13.991203 34 H 4.291982 4.220797 3.696800 5.770764 13.118165 35 H 6.711778 5.591353 6.048736 7.763102 14.319474 36 H 6.271078 4.752663 4.175274 2.554825 9.726330 37 H 9.155209 8.850604 7.639325 3.340613 7.706684 38 H 11.112700 10.540574 9.409487 4.073006 5.627612 39 H 13.384509 12.610514 11.561255 5.818396 3.488867 40 H 12.663844 11.238486 10.557804 4.853407 3.490797 41 H 10.203349 8.824303 8.115028 2.468971 5.647608 42 H 4.204853 2.496857 2.051497 4.771776 11.977926 43 H 3.976944 3.229458 2.076828 4.558857 11.818882 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344732 3.973156 3.596001 2.563570 1.398167 17 C 4.845680 4.977283 4.736173 3.831991 2.395750 18 C 5.237580 5.728983 5.113321 4.359612 2.798074 19 C 5.075626 5.575957 4.447021 3.867066 2.435269 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424131 22 C 6.825065 5.510215 3.564090 2.565697 3.609127 23 C 8.803736 7.155572 5.615324 4.720236 5.829933 24 C 9.012398 7.591635 5.669797 4.785901 5.750682 25 C 10.377491 9.017230 6.990699 6.156732 7.027687 26 C 11.481338 9.980393 8.107594 7.287125 8.231591 27 C 12.749029 11.304257 9.344432 8.548165 9.429208 28 C 13.017460 11.747236 9.604985 8.834262 9.585809 29 C 12.061746 10.948364 8.689276 7.934578 8.580565 30 C 10.717793 9.578399 7.347675 6.561150 7.249823 31 C 14.391939 13.155533 10.978042 10.229299 10.940317 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164413 34 H 4.495540 3.750860 3.837999 2.795637 2.181880 35 H 6.026126 6.686831 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627047 7.870234 6.525515 5.665561 6.792380 38 H 11.451115 9.812759 8.150100 7.331381 8.366546 39 H 13.614277 12.086434 10.224045 9.433934 10.358457 40 H 12.455974 11.492164 9.143877 8.431393 8.956571 41 H 10.017157 9.040460 6.715116 5.953650 6.519442 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809681 2.400192 1.385772 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670021 4.969602 4.268685 2.993037 22 C 4.481464 5.647098 6.067362 5.479542 4.284597 23 C 6.415134 7.602571 8.202286 7.778010 6.647912 24 C 6.527366 7.605179 7.972877 7.379808 6.293848 25 C 7.833039 8.820721 9.069373 8.415776 7.410311 26 C 8.945519 9.968932 10.312560 9.731095 8.717379 27 C 10.172298 11.132166 11.385276 10.759634 9.804043 28 C 10.416567 11.275407 11.357645 10.636021 9.763156 29 C 9.485411 10.280714 10.247322 9.451909 8.621118 30 C 8.160717 9.013754 9.047718 8.270406 7.369643 31 C 11.776440 12.586951 12.608380 11.867133 11.047799 32 H 5.000558 5.242005 5.486608 5.394496 5.087172 33 H 4.300763 5.449141 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891888 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686669 37 H 7.272519 8.466192 9.145169 8.792231 7.676635 38 H 8.983742 10.075580 10.557821 10.066870 9.009476 39 H 11.049105 12.032715 12.347010 11.765512 10.798844 40 H 9.907606 10.605626 10.431881 9.570214 8.831501 41 H 7.503985 8.289218 8.208409 7.354850 6.493239 42 H 4.066160 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524176 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971949 3.755124 2.420680 30 C 5.105843 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805571 9.842309 10.005824 11.351614 33 H 4.647158 5.271559 6.603274 7.213127 8.658097 34 H 3.873563 4.588304 6.223343 6.566677 7.935356 35 H 6.005842 7.061418 9.143268 8.881445 9.916286 36 H 1.085375 2.089661 4.455311 3.865958 4.925984 37 H 4.831825 3.483582 1.081864 2.240861 2.943644 38 H 6.202554 4.841418 2.712798 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954636 6.192113 5.917924 4.623381 3.405000 41 H 4.477440 3.778543 4.072689 2.667574 2.149546 42 H 2.693317 3.888081 6.087806 5.899804 7.096050 43 H 2.770718 3.486266 5.205682 5.384642 6.699866 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487113 13.738608 13.958707 12.959224 11.629334 33 H 9.506985 10.858691 11.417688 10.729377 9.360746 34 H 8.931433 10.213113 10.598294 9.781510 8.437789 35 H 11.154292 12.180990 12.101142 10.975353 9.830813 36 H 6.252443 7.325324 7.314283 6.223414 4.923615 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300022 9.451077 9.560136 8.541039 7.253113 43 H 7.708933 8.959672 9.316905 8.507566 7.182070 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836391 4.164470 0.000000 34 H 11.984581 5.223718 3.852471 0.000000 35 H 13.308262 6.126479 7.329374 4.260449 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821532 37 H 6.598421 10.681201 7.211780 6.970736 10.070358 38 H 4.576424 12.486597 9.235738 8.839575 11.427276 39 H 2.672291 14.623026 11.574789 11.020966 13.143189 40 H 2.674147 13.303382 11.360115 10.304224 11.102496 41 H 4.593617 10.882896 8.934953 7.896129 8.979040 42 H 10.883979 4.586868 3.829267 4.541590 6.136186 43 H 10.691768 5.131900 2.758222 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607657 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548048 6.333962 4.960918 4.306063 0.000000 41 H 4.115068 4.805245 4.303163 4.959302 2.478216 42 H 2.668477 7.061656 8.473452 10.384586 8.879153 43 H 3.314866 6.033461 7.671576 9.781975 9.039489 41 42 43 41 H 0.000000 42 H 6.513081 0.000000 43 H 6.669577 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473582304 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000040 -0.000022 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 941 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 3341 2671. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000149 0.000000098 0.000000259 2 9 -0.000001541 -0.000000421 0.000000702 3 9 -0.000000491 -0.000000166 -0.000000399 4 8 -0.000000581 -0.000000164 -0.000000017 5 1 -0.000000579 -0.000000161 0.000000261 6 7 -0.000001508 -0.000000538 -0.000000737 7 7 -0.000001225 -0.000000462 -0.000000786 8 7 -0.000000968 -0.000000358 -0.000000705 9 7 0.000000528 0.000000097 0.000000053 10 7 0.000002579 0.000000826 0.000000495 11 6 -0.000001534 -0.000000552 -0.000000828 12 6 -0.000001174 -0.000000378 -0.000000606 13 6 -0.000000571 -0.000000235 -0.000000622 14 6 -0.000000535 -0.000000155 -0.000000125 15 6 -0.000000724 -0.000000331 0.000000037 16 6 -0.000001026 -0.000000275 0.000000282 17 6 -0.000001283 -0.000000367 0.000000456 18 6 -0.000001331 -0.000000528 0.000000244 19 6 -0.000000979 0.000000110 0.000000027 20 6 -0.000000721 -0.000000422 -0.000000099 21 6 -0.000000145 -0.000000077 -0.000000045 22 6 0.000000201 0.000000096 -0.000000014 23 6 0.000000645 0.000000209 0.000000212 24 6 0.000000780 0.000000309 0.000000142 25 6 0.000001164 0.000000368 0.000000272 26 6 0.000001438 0.000000471 0.000000420 27 6 0.000001804 0.000000600 0.000000465 28 6 0.000001897 0.000000600 0.000000379 29 6 0.000001613 0.000000515 0.000000261 30 6 0.000001249 0.000000418 0.000000200 31 6 0.000002263 0.000000743 0.000000467 32 1 -0.000001792 -0.000000631 -0.000000921 33 1 -0.000001023 -0.000000365 -0.000000526 34 1 -0.000001077 -0.000000289 0.000000389 35 1 -0.000001414 -0.000000371 0.000000472 36 1 -0.000000053 -0.000000079 -0.000000239 37 1 0.000000783 0.000000294 0.000000397 38 1 0.000001368 0.000000464 0.000000464 39 1 0.000002013 0.000000668 0.000000564 40 1 0.000001694 0.000000534 0.000000200 41 1 0.000001042 0.000000324 0.000000100 42 1 -0.000000517 -0.000000241 -0.000000794 43 1 -0.000000415 -0.000000182 -0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002579 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000031 Search for a local minimum. Step number 79 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 79 DE= -6.00D-11 DEPred=-1.09D-11 R= 5.51D+00 Trust test= 5.51D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00063 0.00269 0.00395 0.00510 0.00661 Eigenvalues --- 0.01171 0.01504 0.01579 0.01710 0.01803 Eigenvalues --- 0.01834 0.01854 0.01960 0.02069 0.02077 Eigenvalues --- 0.02096 0.02129 0.02139 0.02145 0.02181 Eigenvalues --- 0.02192 0.02200 0.02211 0.02220 0.02316 Eigenvalues --- 0.02365 0.02419 0.02483 0.02511 0.02538 Eigenvalues --- 0.02706 0.03812 0.04703 0.04952 0.05505 Eigenvalues --- 0.05704 0.06172 0.06702 0.07088 0.07370 Eigenvalues --- 0.07636 0.08495 0.09349 0.11249 0.12730 Eigenvalues --- 0.14907 0.15424 0.15811 0.15872 0.15995 Eigenvalues --- 0.15999 0.16005 0.16031 0.16066 0.16122 Eigenvalues --- 0.16174 0.16271 0.18942 0.21147 0.22073 Eigenvalues --- 0.22687 0.23006 0.23324 0.23757 0.23843 Eigenvalues --- 0.23874 0.24056 0.24251 0.24848 0.25021 Eigenvalues --- 0.25157 0.25575 0.25872 0.26347 0.26716 Eigenvalues --- 0.27596 0.28615 0.32226 0.33662 0.34348 Eigenvalues --- 0.34543 0.34782 0.34986 0.35256 0.35347 Eigenvalues --- 0.35367 0.35390 0.35450 0.35537 0.35835 Eigenvalues --- 0.35873 0.35941 0.36233 0.36757 0.40468 Eigenvalues --- 0.40660 0.40808 0.41235 0.41992 0.42522 Eigenvalues --- 0.43327 0.44331 0.44961 0.45707 0.46002 Eigenvalues --- 0.46680 0.46811 0.47062 0.47722 0.49019 Eigenvalues --- 0.50059 0.50929 0.51737 0.52506 0.52680 Eigenvalues --- 0.54010 0.54496 0.54841 0.55738 0.57324 Eigenvalues --- 0.60066 0.66266 1.26795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-7.61648966D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.77139 0.22861 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 -0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65761 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 -0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 -0.00000 0.00000 0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 -0.00000 0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 0.00000 2.53604 R14 2.52435 -0.00000 -0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 -0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 0.00000 2.79261 R23 2.64215 -0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63742 0.00000 -0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63752 0.00000 -0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 -0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 -0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 -0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 -0.00000 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0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00200 0.00000 -0.00000 0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.224383D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200601 5.357297 7.722656 2 9 0 -0.349911 7.417957 1.469602 3 9 0 2.952302 10.149496 4.814117 4 8 0 2.729735 5.925648 5.047759 5 1 0 1.785124 5.732437 4.980046 6 7 0 5.158138 6.088277 1.631984 7 7 0 4.906020 8.150111 2.525591 8 7 0 4.745842 7.199217 3.471114 9 7 0 1.882673 7.727845 8.746253 10 7 0 -0.105225 9.146646 15.942551 11 6 0 5.151702 7.433659 1.444595 12 6 0 4.894487 5.980066 2.920981 13 6 0 4.414070 7.548999 4.828428 14 6 0 2.914215 7.317103 5.135081 15 6 0 2.014235 8.094533 4.123088 16 6 0 1.193726 7.391115 3.236047 17 6 0 0.433837 8.105587 2.322578 18 6 0 0.417236 9.501109 2.306401 19 6 0 1.256604 10.199065 3.160031 20 6 0 2.045123 9.486324 4.023918 21 6 0 2.562528 7.842269 6.470885 22 6 0 2.206048 7.121808 7.593365 23 6 0 1.769410 5.504773 9.340495 24 6 0 1.643080 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070119 6.427766 12.128690 27 6 0 0.716166 6.893109 13.384924 28 6 0 0.558540 8.268832 13.596120 29 6 0 0.758841 9.171482 12.542724 30 6 0 1.112044 8.695794 11.291385 31 6 0 0.192534 8.752921 14.890563 32 1 0 5.339639 7.900378 0.486932 33 1 0 4.803686 5.067489 3.491979 34 1 0 1.168352 6.308368 3.198589 35 1 0 -0.298571 9.996211 1.649599 36 1 0 2.576514 8.920320 6.595971 37 1 0 1.619096 4.621716 9.947162 38 1 0 1.191640 5.359520 11.987069 39 1 0 0.562588 6.197426 14.202344 40 1 0 0.636423 10.235967 12.710059 41 1 0 1.268373 9.385566 10.469744 42 1 0 4.668002 8.597183 4.970538 43 1 0 4.998698 6.932082 5.515109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060604 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441010 4.571678 0.966543 0.000000 6 N 6.810114 5.668600 5.611166 4.194175 4.765854 7 N 6.490654 5.410728 3.612742 4.005719 4.648601 8 N 5.286448 5.479106 3.704671 2.858754 3.632378 9 N 2.601601 7.617750 4.740274 4.200511 4.263272 10 N 9.340379 14.577877 11.584310 11.709327 11.636441 11 C 7.241156 5.501693 4.854566 4.595956 5.169857 12 C 5.540844 5.628299 4.973952 3.035177 3.737540 13 C 4.252007 5.830472 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525935 3.617725 2.362279 2.463943 2.523166 16 C 5.027910 2.346032 3.632018 2.790917 2.478406 17 C 6.311529 1.347095 4.089987 4.177306 3.810505 18 C 7.048929 2.372398 3.624307 5.064249 4.818961 19 C 6.719479 3.629464 2.369356 4.898543 4.852067 20 C 5.545602 4.066800 1.373748 3.767672 3.882454 21 C 2.805888 5.803031 2.867072 2.393048 2.697841 22 C 1.769251 6.642372 4.177081 2.860971 2.989476 23 C 1.680796 8.372738 6.592479 4.418930 4.366416 24 C 2.560246 8.511951 6.059133 4.890757 4.877707 25 C 3.989369 9.735129 7.067090 6.350120 6.313192 26 C 4.673011 10.798756 8.420028 7.290133 7.217883 27 C 6.051739 11.974427 9.437325 8.631267 8.551714 28 C 6.758031 12.190231 9.294653 9.125737 9.065018 29 C 6.313457 11.265799 8.093155 8.402046 8.371045 30 C 5.006630 10.011873 6.888745 7.019509 7.004821 31 C 8.181777 13.498095 10.540470 10.550434 10.482272 32 H 8.287130 5.793906 5.429773 5.613581 6.125570 33 H 4.975809 6.014506 5.567986 2.730963 3.430483 34 H 4.736798 2.554547 4.532843 2.450269 1.971216 35 H 8.040361 2.585040 4.539365 6.106358 5.797709 36 H 3.755778 6.091036 2.197065 3.374685 3.660616 37 H 2.414053 9.141388 7.660414 5.190175 5.092496 38 H 4.382148 10.827311 8.803126 7.130236 7.041993 39 H 6.736115 12.823614 10.462714 9.411526 9.314590 40 H 7.149983 11.630216 8.229014 9.037237 9.019667 41 H 4.964121 9.353763 5.950237 6.595797 6.614315 42 H 4.915189 6.231098 2.319002 3.301506 4.064215 43 H 3.896481 6.723825 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001855 6.929327 6.025303 0.000000 10 N 15.551493 14.356896 13.522650 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516454 12 C 1.320126 2.205802 1.345761 6.786720 14.303344 13 C 3.592297 2.430310 1.440389 4.667903 12.103728 14 C 4.337844 3.386832 2.477406 3.778009 11.369506 15 C 4.484951 3.304165 2.947598 4.639551 12.053994 16 C 4.470679 3.855120 3.565054 5.563309 12.892804 17 C 5.183192 4.477010 4.553463 6.595863 13.670335 18 C 5.880341 4.692805 5.039057 6.838397 13.650758 19 C 5.869879 4.233080 4.612011 6.140421 12.897867 20 C 5.192200 3.495023 3.581946 5.041735 12.115824 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732093 5.833488 4.842468 1.342015 8.896677 23 C 8.440680 7.954813 6.795581 2.303909 7.769469 24 C 8.856838 8.010768 6.990408 1.335829 6.853888 25 C 10.279966 9.321066 8.355241 2.435634 5.383617 26 C 11.269782 10.483326 9.437145 3.713668 4.829004 27 C 12.590094 11.707265 10.705868 4.855388 3.506361 28 C 13.001987 11.894171 11.008784 5.056402 2.591694 29 C 12.161588 10.889685 10.103471 4.214294 3.507998 30 C 10.792314 9.567192 8.752192 2.829927 4.828909 31 C 14.406508 13.246617 12.391546 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955265 16.433985 33 H 2.151099 3.232173 2.132615 6.573980 13.991200 34 H 4.291980 4.220795 3.696798 5.770766 13.118170 35 H 6.711776 5.591352 6.048735 7.763106 14.319484 36 H 6.271078 4.752664 4.175274 2.554825 9.726331 37 H 9.155206 8.850602 7.639323 3.340612 7.706683 38 H 11.112694 10.540568 9.409480 4.073005 5.627612 39 H 13.384504 12.610509 11.561250 5.818396 3.488867 40 H 12.663845 11.238489 10.557806 4.853408 3.490797 41 H 10.203351 8.824306 8.115031 2.468972 5.647608 42 H 4.204853 2.496856 2.051497 4.771775 11.977925 43 H 3.976944 3.229458 2.076828 4.558854 11.818878 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769865 2.560141 1.561567 0.000000 16 C 4.344731 3.973155 3.596000 2.563569 1.398167 17 C 4.845678 4.977281 4.736173 3.831991 2.395749 18 C 5.237579 5.728982 5.113320 4.359612 2.798074 19 C 5.075627 5.575957 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825064 5.510213 3.564089 2.565696 3.609128 23 C 8.803734 7.155569 5.615321 4.720235 5.829934 24 C 9.012397 7.591633 5.669794 4.785900 5.750683 25 C 10.377490 9.017227 6.990696 6.156732 7.027688 26 C 11.481334 9.980388 8.107589 7.287124 8.231594 27 C 12.749025 11.304253 9.344427 8.548164 9.429211 28 C 13.017458 11.747233 9.604983 8.834262 9.585811 29 C 12.061747 10.948363 8.689276 7.934579 8.580566 30 C 10.717794 9.578399 7.347675 6.561150 7.249824 31 C 14.391937 13.155531 10.978040 10.229299 10.940320 32 H 1.081787 3.132148 4.452946 5.275242 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495538 3.750858 3.837998 2.795637 2.181880 35 H 6.026125 6.686830 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627044 7.870230 6.525512 5.665560 6.792381 38 H 11.451109 9.812752 8.150093 7.331380 8.366550 39 H 13.614272 12.086428 10.224039 9.433932 10.358460 40 H 12.455977 11.492165 9.143879 8.431394 8.956572 41 H 10.017160 9.040462 6.715120 5.953651 6.519442 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104153 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541374 4.670022 4.969603 4.268686 2.993037 22 C 4.481466 5.647100 6.067364 5.479544 4.284598 23 C 6.415137 7.602574 8.202289 7.778012 6.647913 24 C 6.527369 7.605183 7.972881 7.379811 6.293849 25 C 7.833043 8.820726 9.069378 8.415779 7.410313 26 C 8.945525 9.968940 10.312568 9.731101 8.717381 27 C 10.172305 11.132175 11.385285 10.759640 9.804046 28 C 10.416572 11.275413 11.357651 10.636026 9.763159 29 C 9.485414 10.280717 10.247325 9.451911 8.621120 30 C 8.160719 9.013756 9.047720 8.270407 7.369644 31 C 11.776444 12.586958 12.608387 11.867138 11.047802 32 H 5.000557 5.242003 5.486607 5.394497 5.087173 33 H 4.300762 5.449140 6.348506 6.247004 5.236290 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686670 37 H 7.272522 8.466196 9.145172 8.792234 7.676635 38 H 8.983750 10.075590 10.557831 10.066877 9.009479 39 H 11.049113 12.032725 12.347020 11.765519 10.798847 40 H 9.907607 10.605627 10.431882 9.570215 8.831503 41 H 7.503984 8.289216 8.208407 7.354850 6.493239 42 H 4.066159 5.018119 5.097423 4.181101 2.926800 43 H 4.458996 5.692743 6.155120 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470535 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971949 3.755124 2.420680 30 C 5.105843 4.165289 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805571 9.842307 10.005822 11.351613 33 H 4.647157 5.271557 6.603270 7.213124 8.658094 34 H 3.873564 4.588306 6.223346 6.566680 7.935360 35 H 6.005843 7.061420 9.143273 8.881449 9.916292 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240861 2.943643 38 H 6.202553 4.841417 2.712798 2.746677 2.167458 39 H 8.153572 6.872703 5.057051 4.651567 3.403768 40 H 6.954637 6.192113 5.917923 4.623381 3.405000 41 H 4.477441 3.778544 4.072689 2.667574 2.149547 42 H 2.693317 3.888080 6.087804 5.899802 7.096048 43 H 2.770717 3.486264 5.205679 5.384638 6.699863 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487110 13.738605 13.958706 12.959226 11.629335 33 H 9.506979 10.858686 11.417685 10.729376 9.360745 34 H 8.931439 10.213120 10.598299 9.781512 8.437791 35 H 11.154302 12.181001 12.101151 10.975358 9.830817 36 H 6.252442 7.325324 7.314284 6.223415 4.923616 37 H 2.884833 4.218141 5.266985 5.308235 4.319971 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300016 9.451072 9.560134 8.541040 7.253114 43 H 7.708925 8.959665 9.316901 8.507566 7.182070 31 32 33 34 35 31 C 0.000000 32 H 15.319402 0.000000 33 H 12.836387 4.164470 0.000000 34 H 11.984586 5.223716 3.852469 0.000000 35 H 13.308271 6.126477 7.329372 4.260449 0.000000 36 H 8.632012 6.781998 5.425806 4.510811 5.821533 37 H 6.598420 10.681199 7.211776 6.970739 10.070362 38 H 4.576424 12.486592 9.235730 8.839583 11.427288 39 H 2.672291 14.623022 11.574782 11.020974 13.143202 40 H 2.674147 13.303384 11.360116 10.304224 11.102498 41 H 4.593617 10.882900 8.934955 7.896128 8.979039 42 H 10.883977 4.586868 3.829267 4.541589 6.136185 43 H 10.691764 5.131900 2.758222 4.519606 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607655 2.210948 0.000000 39 H 8.326281 4.658931 2.450558 0.000000 40 H 6.548049 6.333961 4.960918 4.306063 0.000000 41 H 4.115070 4.805244 4.303163 4.959302 2.478216 42 H 2.668478 7.061654 8.473444 10.384580 8.879157 43 H 3.314865 6.033457 7.671565 9.781965 9.039492 41 42 43 41 H 0.000000 42 H 6.513086 0.000000 43 H 6.669581 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167524 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473776319 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000009 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1697 178. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2439 2008. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000235 0.000000068 -0.000000066 2 9 -0.000001537 -0.000000383 0.000000730 3 9 -0.000000585 -0.000000271 -0.000000525 4 8 -0.000000578 -0.000000196 -0.000000011 5 1 -0.000000573 -0.000000154 0.000000279 6 7 -0.000001528 -0.000000561 -0.000000709 7 7 -0.000001218 -0.000000483 -0.000000798 8 7 -0.000000965 -0.000000369 -0.000000712 9 7 0.000000562 0.000000338 -0.000000133 10 7 0.000002579 0.000000824 0.000000475 11 6 -0.000001537 -0.000000484 -0.000000846 12 6 -0.000001155 -0.000000401 -0.000000581 13 6 -0.000000596 -0.000000242 -0.000000635 14 6 -0.000000473 -0.000000114 -0.000000191 15 6 -0.000000933 -0.000000018 -0.000000177 16 6 -0.000000998 -0.000000237 0.000000361 17 6 -0.000001196 -0.000000301 0.000000476 18 6 -0.000001088 -0.000000011 0.000000468 19 6 -0.000000961 -0.000001124 0.000000069 20 6 -0.000000853 0.000000022 -0.000000202 21 6 -0.000000068 -0.000000011 -0.000000280 22 6 0.000000163 0.000000056 0.000000054 23 6 0.000000591 0.000000124 0.000000462 24 6 0.000000731 0.000000196 0.000000400 25 6 0.000001138 0.000000420 0.000000338 26 6 0.000001415 0.000000447 0.000000469 27 6 0.000001792 0.000000565 0.000000459 28 6 0.000001904 0.000000626 0.000000340 29 6 0.000001633 0.000000522 0.000000250 30 6 0.000001259 0.000000451 0.000000212 31 6 0.000002245 0.000000763 0.000000543 32 1 -0.000001792 -0.000000631 -0.000000930 33 1 -0.000001020 -0.000000354 -0.000000533 34 1 -0.000001076 -0.000000291 0.000000379 35 1 -0.000001420 -0.000000417 0.000000505 36 1 -0.000000052 -0.000000038 -0.000000213 37 1 0.000000749 0.000000155 0.000000494 38 1 0.000001358 0.000000426 0.000000444 39 1 0.000001993 0.000000661 0.000000569 40 1 0.000001708 0.000000532 0.000000205 41 1 0.000001063 0.000000331 0.000000083 42 1 -0.000000518 -0.000000245 -0.000000784 43 1 -0.000000400 -0.000000193 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002579 RMS 0.000000797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000479 RMS 0.000000069 Search for a local minimum. Step number 80 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 80 DE= -1.18D-11 DEPred=-1.22D-12 R= 9.66D+00 Trust test= 9.66D+00 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00063 0.00277 0.00400 0.00512 0.00659 Eigenvalues --- 0.01172 0.01511 0.01579 0.01712 0.01802 Eigenvalues --- 0.01825 0.01867 0.01950 0.02069 0.02077 Eigenvalues --- 0.02097 0.02128 0.02139 0.02146 0.02182 Eigenvalues --- 0.02192 0.02201 0.02211 0.02220 0.02327 Eigenvalues --- 0.02364 0.02419 0.02479 0.02510 0.02536 Eigenvalues --- 0.02712 0.03814 0.04699 0.04943 0.05505 Eigenvalues --- 0.05684 0.06168 0.06698 0.07113 0.07359 Eigenvalues --- 0.07614 0.08495 0.09337 0.11176 0.12735 Eigenvalues --- 0.14979 0.15430 0.15794 0.15883 0.15996 Eigenvalues --- 0.15999 0.16005 0.16025 0.16067 0.16126 Eigenvalues --- 0.16169 0.16248 0.18977 0.21100 0.22073 Eigenvalues --- 0.22688 0.23005 0.23328 0.23755 0.23842 Eigenvalues --- 0.23861 0.24061 0.24223 0.24840 0.25024 Eigenvalues --- 0.25152 0.25582 0.25872 0.26353 0.26707 Eigenvalues --- 0.27596 0.28611 0.32225 0.33774 0.34335 Eigenvalues --- 0.34486 0.34782 0.34988 0.35248 0.35348 Eigenvalues --- 0.35367 0.35390 0.35451 0.35539 0.35842 Eigenvalues --- 0.35858 0.35938 0.36193 0.36718 0.40498 Eigenvalues --- 0.40632 0.40842 0.41254 0.41996 0.42523 Eigenvalues --- 0.43321 0.44428 0.45082 0.45724 0.45959 Eigenvalues --- 0.46681 0.46810 0.47054 0.47738 0.49039 Eigenvalues --- 0.50139 0.51030 0.51713 0.52498 0.52696 Eigenvalues --- 0.53967 0.54519 0.54795 0.55771 0.57358 Eigenvalues --- 0.60063 0.66351 1.26808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.18699177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.34843851D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17625 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 -0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 -0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95094 R22 2.79261 -0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 -0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87897 A17 1.90907 -0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 -0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 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A45 2.01302 -0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 -0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 0.00000 0.00000 0.00000 0.00000 2.23396 A52 1.99480 -0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 -0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 -0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 -0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00001 0.00001 3.08073 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00001 0.00001 3.13752 D5 -2.86446 -0.00000 0.00000 0.00001 0.00001 -2.86446 D6 -0.76026 0.00000 0.00000 0.00001 0.00001 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 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-3.10807 -0.00000 0.00000 -0.00000 -0.00000 -3.10808 D64 0.08496 0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08437 0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D68 3.05114 -0.00000 0.00000 -0.00000 -0.00000 3.05113 D69 3.06302 -0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08269 -0.00000 0.00000 0.00001 0.00001 0.08271 D72 -3.11815 0.00000 0.00000 0.00002 0.00002 -3.11814 D73 -3.06582 -0.00000 0.00000 0.00000 0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 0.00001 0.00001 0.01653 D75 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00313 D76 3.13500 -0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13212 0.00000 0.00000 -0.00001 -0.00001 -3.13214 D78 -0.00026 -0.00000 0.00000 -0.00001 -0.00001 -0.00027 D79 -3.09281 -0.00000 0.00000 -0.00011 -0.00011 -3.09292 D80 0.04960 -0.00000 0.00000 -0.00011 -0.00011 0.04949 D81 0.05906 -0.00000 0.00000 -0.00011 -0.00011 0.05895 D82 -3.08172 -0.00000 0.00000 -0.00011 -0.00011 -3.08183 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00001 -0.00001 0.00724 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13516 D87 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00001 0.00001 3.13673 D94 -0.00361 0.00000 0.00000 0.00001 0.00001 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000475 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-2.045018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200650 5.357292 7.722667 2 9 0 -0.349952 7.417902 1.469665 3 9 0 2.952294 10.149492 4.814106 4 8 0 2.729784 5.925642 5.047767 5 1 0 1.785176 5.732416 4.980060 6 7 0 5.158133 6.088316 1.631952 7 7 0 4.906007 8.150144 2.525571 8 7 0 4.745850 7.199245 3.471092 9 7 0 1.882697 7.727839 8.746256 10 7 0 -0.105274 9.146666 15.942527 11 6 0 5.151682 7.433699 1.444568 12 6 0 4.894500 5.980097 2.920952 13 6 0 4.414092 7.549019 4.828411 14 6 0 2.914244 7.317099 5.135084 15 6 0 2.014238 8.094515 4.123103 16 6 0 1.193719 7.391085 3.236081 17 6 0 0.433806 8.105544 2.322623 18 6 0 0.417190 9.501066 2.306439 19 6 0 1.256567 10.199033 3.160050 20 6 0 2.045109 9.486307 4.023927 21 6 0 2.562562 7.842263 6.470890 22 6 0 2.206085 7.121803 7.593371 23 6 0 1.769444 5.504768 9.340502 24 6 0 1.643099 6.851456 9.725534 25 6 0 1.270723 7.321066 11.068396 26 6 0 1.069988 6.427761 12.128658 27 6 0 0.716022 6.893109 13.384887 28 6 0 0.558517 8.268842 13.596107 29 6 0 0.758953 9.171497 12.542740 30 6 0 1.112167 8.695803 11.291406 31 6 0 0.192497 8.752937 14.890543 32 1 0 5.339601 7.900424 0.486906 33 1 0 4.803715 5.067517 3.491948 34 1 0 1.168355 6.308337 3.198629 35 1 0 -0.298634 9.996158 1.649649 36 1 0 2.576542 8.920316 6.595975 37 1 0 1.619139 4.621709 9.947170 38 1 0 1.191404 5.359506 11.987018 39 1 0 0.562336 6.197422 14.202282 40 1 0 0.636629 10.235990 12.710093 41 1 0 1.268599 9.385580 10.469788 42 1 0 4.668009 8.597206 4.970520 43 1 0 4.998739 6.932110 5.515083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060575 0.000000 3 F 5.655960 5.436147 0.000000 4 O 2.785336 4.951204 4.236155 0.000000 5 H 2.799148 4.441003 4.571680 0.966543 0.000000 6 N 6.810133 5.668609 5.611147 4.194178 4.765850 7 N 6.490670 5.410751 3.612725 4.005724 4.648603 8 N 5.286466 5.479116 3.704657 2.858756 3.632376 9 N 2.601600 7.617713 4.740278 4.200511 4.263268 10 N 9.340382 14.577799 11.584305 11.709327 11.636433 11 C 7.241173 5.501714 4.854547 4.595961 5.169857 12 C 5.540865 5.628302 4.973937 3.035177 3.737535 13 C 4.252024 5.830478 2.983206 2.349544 3.199100 14 C 3.323499 4.909219 2.850776 1.406344 1.951934 15 C 4.525926 3.617724 2.362279 2.463944 2.523164 16 C 5.027890 2.346032 3.632018 2.790918 2.478400 17 C 6.311506 1.347095 4.089987 4.177307 3.810500 18 C 7.048909 2.372398 3.624307 5.064250 4.818958 19 C 6.719466 3.629462 2.369355 4.898542 4.852065 20 C 5.545596 4.066801 1.373747 3.767673 3.882454 21 C 2.805889 5.803022 2.867076 2.393048 2.697843 22 C 1.769250 6.642347 4.177085 2.860972 2.989473 23 C 1.680797 8.372693 6.592484 4.418933 4.366409 24 C 2.560247 8.511902 6.059138 4.890759 4.877700 25 C 3.989370 9.735070 7.067093 6.350121 6.313185 26 C 4.673014 10.798646 8.420038 7.290136 7.217857 27 C 6.051742 11.974315 9.437331 8.631269 8.551690 28 C 6.758034 12.190160 9.294652 9.125739 9.065010 29 C 6.313459 11.265778 8.093146 8.402046 8.371054 30 C 5.006631 10.011864 6.888737 7.019510 7.004834 31 C 8.181781 13.498020 10.540467 10.550435 10.482264 32 H 8.287145 5.793933 5.429752 5.613587 6.125572 33 H 4.975832 6.014501 5.567974 2.730960 3.430473 34 H 4.736775 2.554546 4.532844 2.450271 1.971205 35 H 8.040339 2.585041 4.539365 6.106359 5.797706 36 H 3.755778 6.091032 2.197071 3.374685 3.660621 37 H 2.414053 9.141340 7.660419 5.190176 5.092487 38 H 4.382153 10.827164 8.803145 7.130240 7.041952 39 H 6.736120 12.823470 10.462725 9.411528 9.314556 40 H 7.149985 11.630227 8.228998 9.037237 9.019687 41 H 4.964121 9.353805 5.950221 6.595797 6.614345 42 H 4.915204 6.231105 2.318994 3.301505 4.064215 43 H 3.896509 6.723830 3.876964 2.525770 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001864 6.929334 6.025314 0.000000 10 N 15.551511 14.356904 13.522667 7.599435 0.000000 11 C 1.358385 1.319931 2.080016 8.005462 15.516463 12 C 1.320126 2.205802 1.345761 6.786731 14.303367 13 C 3.592297 2.430310 1.440389 4.667916 12.103748 14 C 4.337843 3.386834 2.477406 3.778009 11.369504 15 C 4.484946 3.304169 2.947598 4.639536 12.053968 16 C 4.470684 3.855137 3.565062 5.563283 12.892758 17 C 5.183194 4.477026 4.553469 6.595832 13.670272 18 C 5.880334 4.692812 5.039056 6.838369 13.650695 19 C 5.869863 4.233075 4.612003 6.140402 12.897821 20 C 5.192186 3.495016 3.581938 5.041723 12.115796 21 C 5.764428 4.599137 3.765502 2.377520 9.926264 22 C 6.732101 5.833495 4.842477 1.342015 8.896677 23 C 8.440704 7.954831 6.795603 2.303909 7.769473 24 C 8.856856 8.010782 6.990426 1.335830 6.853890 25 C 10.279985 9.321079 8.355260 2.435633 5.383617 26 C 11.269827 10.483365 9.437193 3.713670 4.829004 27 C 12.590135 11.707299 10.705912 4.855389 3.506361 28 C 13.002006 11.894180 11.008802 5.056401 2.591694 29 C 12.161582 10.889670 10.103461 4.214291 3.507998 30 C 10.792307 9.567175 8.752180 2.829923 4.828909 31 C 14.406526 13.246625 12.391564 6.454446 1.162050 32 H 2.151231 2.099171 3.122429 8.955269 16.433989 33 H 2.151099 3.232173 2.132615 6.573995 13.991231 34 H 4.291994 4.220818 3.696813 5.770739 13.118124 35 H 6.711770 5.591360 6.048735 7.763073 14.319405 36 H 6.271073 4.752658 4.175269 2.554824 9.726325 37 H 9.155231 8.850621 7.639345 3.340614 7.706694 38 H 11.112762 10.540631 9.409554 4.073012 5.627611 39 H 13.384560 12.610559 11.561310 5.818398 3.488867 40 H 12.663823 11.238453 10.557777 4.853402 3.490798 41 H 10.203321 8.824263 8.114991 2.468964 5.647608 42 H 4.204852 2.496854 2.051497 4.771786 11.977941 43 H 3.976946 3.229457 2.076828 4.558879 11.818916 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317364 3.257510 1.548347 0.000000 15 C 4.177892 3.769860 2.560142 1.561568 0.000000 16 C 4.344745 3.973156 3.596006 2.563570 1.398167 17 C 4.845690 4.977280 4.736177 3.831992 2.395749 18 C 5.237579 5.728975 5.113321 4.359613 2.798073 19 C 5.075616 5.575944 4.447018 3.867066 2.435268 20 C 4.529579 4.650709 3.164231 2.587572 1.395662 21 C 5.668719 4.637635 2.492366 1.477787 2.424128 22 C 6.825071 5.510223 3.564100 2.565697 3.609118 23 C 8.803754 7.155595 5.615344 4.720238 5.829920 24 C 9.012411 7.591654 5.669815 4.785902 5.750667 25 C 10.377503 9.017250 6.990717 6.156733 7.027669 26 C 11.481373 9.980439 8.107642 7.287131 8.231561 27 C 12.749060 11.304300 9.344475 8.548169 9.429177 28 C 13.017470 11.747256 9.605003 8.834261 9.585787 29 C 12.061734 10.948361 8.689266 7.934572 8.580555 30 C 10.717780 9.578393 7.347661 6.561144 7.249818 31 C 14.391947 13.155554 10.978059 10.229297 10.940294 32 H 1.081787 3.132148 4.452946 5.275243 4.931292 33 H 3.148279 1.080315 2.845310 3.366098 4.164404 34 H 4.495561 3.750867 3.838006 2.795638 2.181881 35 H 6.026127 6.686823 6.188926 5.445017 3.883760 36 H 5.947972 5.246295 2.895052 2.195119 2.667064 37 H 9.627065 7.870257 6.525534 5.665562 6.792367 38 H 11.451171 9.812828 8.150173 7.331394 8.366510 39 H 13.614321 12.086492 10.224104 9.433940 10.358419 40 H 12.455946 11.492144 9.143848 8.431383 8.956569 41 H 10.017123 9.040431 6.715073 5.953639 6.519450 42 H 3.744332 3.331860 1.087827 2.177486 2.830780 43 H 4.104154 2.765269 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809680 2.400192 1.385772 0.000000 20 C 2.394894 2.719787 2.366454 1.369694 0.000000 21 C 3.541367 4.670015 4.969598 4.268682 2.993036 22 C 4.481447 5.647079 6.067346 5.479531 4.284591 23 C 6.415107 7.602538 8.202258 7.777992 6.647902 24 C 6.527337 7.605144 7.972845 7.379787 6.293836 25 C 7.833006 8.820679 9.069333 8.415749 7.410295 26 C 8.945459 9.968852 10.312485 9.731045 8.717352 27 C 10.172238 11.132085 11.385199 10.759582 9.804015 28 C 10.416528 11.275356 11.357595 10.635986 9.763135 29 C 9.485399 10.280699 10.247306 9.451895 8.621107 30 C 8.160711 9.013748 9.047712 8.270399 7.369636 31 C 11.776399 12.586897 12.608326 11.867094 11.047776 32 H 5.000573 5.242019 5.486610 5.394486 5.087163 33 H 4.300757 5.449132 6.348495 6.246990 5.236279 34 H 1.083692 2.130000 3.399083 3.891887 3.398427 35 H 3.395628 2.136302 1.090364 2.177411 3.374948 36 H 3.942034 4.849403 4.837375 3.896541 2.686671 37 H 7.272492 8.466158 9.145140 8.792212 7.676625 38 H 8.983663 10.075475 10.557724 10.066808 9.009445 39 H 11.049029 12.032612 12.346912 11.765447 10.798810 40 H 9.907610 10.605635 10.431888 9.570215 8.831496 41 H 7.504007 8.289250 8.208441 7.354870 6.493245 42 H 4.066165 5.018124 5.097426 4.181099 2.926797 43 H 4.459000 5.692747 6.155122 5.497529 4.179880 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785181 2.420315 0.000000 24 C 3.524177 2.221747 1.406335 0.000000 25 C 4.803910 3.604221 2.556028 1.470536 0.000000 26 C 6.019879 4.726653 3.019101 2.506588 1.400874 27 C 7.219000 5.984501 4.403889 3.775192 2.420118 28 C 7.413966 6.329536 5.216955 4.262234 2.791924 29 C 6.472035 5.549027 4.971953 3.755124 2.420681 30 C 5.105836 4.165286 3.797465 2.476987 1.401704 31 C 8.794152 7.743634 6.621202 5.691854 4.221568 32 H 6.597226 7.805576 9.842325 10.005834 11.351623 33 H 4.647158 5.271569 6.603300 7.213149 8.658122 34 H 3.873556 4.588286 6.223314 6.566647 7.935322 35 H 6.005836 7.061400 9.143235 8.881407 9.916239 36 H 1.085375 2.089661 4.455311 3.865958 4.925983 37 H 4.831826 3.483582 1.081864 2.240863 2.943649 38 H 6.202566 4.841425 2.712799 2.746680 2.167458 39 H 8.153579 6.872707 5.057053 4.651568 3.403768 40 H 6.954625 6.192108 5.917928 4.623381 3.405000 41 H 4.477427 3.778537 4.072693 2.667574 2.149547 42 H 2.693317 3.888089 6.087824 5.899821 7.096068 43 H 2.770722 3.486284 5.205716 5.384674 6.699900 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418012 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487143 13.738635 13.958712 12.959210 11.629319 33 H 9.507037 10.858741 11.417715 10.729380 9.360745 34 H 8.931370 10.213051 10.598256 9.781498 8.437784 35 H 11.154202 12.180897 12.101082 10.975336 9.830807 36 H 6.252449 7.325328 7.314280 6.223403 4.923604 37 H 2.884837 4.218148 5.266995 5.308246 4.319980 38 H 1.084423 2.128841 3.384368 3.876482 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300072 9.451123 9.560152 8.541022 7.253092 43 H 7.709009 8.959743 9.316939 8.507561 7.182058 31 32 33 34 35 31 C 0.000000 32 H 15.319407 0.000000 33 H 12.836418 4.164470 0.000000 34 H 11.984541 5.223742 3.852469 0.000000 35 H 13.308196 6.126482 7.329362 4.260448 0.000000 36 H 8.632007 6.781991 5.425803 4.510807 5.821531 37 H 6.598431 10.681217 7.211807 6.970705 10.070323 38 H 4.576423 12.486648 9.235814 8.839490 11.427158 39 H 2.672291 14.623065 11.574854 11.020887 13.143069 40 H 2.674147 13.303351 11.360102 10.304229 11.102507 41 H 4.593617 10.882862 8.934929 7.896152 8.979080 42 H 10.883994 4.586866 3.829268 4.541597 6.136187 43 H 10.691801 5.131899 2.758227 4.519612 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533999 0.000000 38 H 6.607670 2.210945 0.000000 39 H 8.326289 4.658936 2.450557 0.000000 40 H 6.548031 6.333973 4.960918 4.306063 0.000000 41 H 4.115047 4.805254 4.303163 4.959302 2.478216 42 H 2.668471 7.061674 8.473531 10.384650 8.879112 43 H 3.314864 6.033493 7.671689 9.782068 9.039457 41 42 43 41 H 0.000000 42 H 6.513023 0.000000 43 H 6.669524 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167514 0.0585082 0.0553867 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6477765422 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.000109 -0.000063 0.000036 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2304 2127. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2482 1735. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 6 cycles NFock= 6 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 0.000000094 0.000000052 0.000000458 2 9 -0.000001490 -0.000000406 0.000000690 3 9 -0.000000377 -0.000000129 -0.000000333 4 8 -0.000000455 -0.000000237 -0.000000094 5 1 -0.000000654 -0.000000135 0.000000266 6 7 -0.000001403 -0.000000522 -0.000000792 7 7 -0.000001306 -0.000000477 -0.000000878 8 7 -0.000000853 -0.000000396 -0.000000710 9 7 0.000000520 0.000000006 0.000000154 10 7 0.000002591 0.000000829 0.000000495 11 6 -0.000001565 -0.000000524 -0.000000767 12 6 -0.000001269 -0.000000332 -0.000000601 13 6 -0.000000695 -0.000000276 -0.000000572 14 6 -0.000000474 0.000000015 -0.000000249 15 6 -0.000000506 -0.000000739 0.000000394 16 6 -0.000001095 -0.000000272 0.000000146 17 6 -0.000001373 -0.000000337 0.000000397 18 6 -0.000001322 -0.000000738 0.000000187 19 6 -0.000001060 0.000000470 -0.000000008 20 6 -0.000000767 -0.000000346 -0.000000123 21 6 -0.000000207 -0.000000150 -0.000000163 22 6 0.000000172 0.000000126 0.000000257 23 6 0.000000634 0.000000326 0.000000059 24 6 0.000000704 0.000000255 0.000000168 25 6 0.000001228 0.000000403 0.000000173 26 6 0.000001467 0.000000484 0.000000277 27 6 0.000001789 0.000000749 0.000000504 28 6 0.000001919 0.000000537 0.000000366 29 6 0.000001587 0.000000500 0.000000354 30 6 0.000001290 0.000000272 0.000000118 31 6 0.000002238 0.000000741 0.000000442 32 1 -0.000001781 -0.000000654 -0.000000925 33 1 -0.000001042 -0.000000395 -0.000000481 34 1 -0.000001106 -0.000000310 0.000000413 35 1 -0.000001461 -0.000000375 0.000000476 36 1 -0.000000067 0.000000008 -0.000000234 37 1 0.000000819 0.000000400 0.000000350 38 1 0.000001409 0.000000453 0.000000426 39 1 0.000002020 0.000000668 0.000000569 40 1 0.000001680 0.000000544 0.000000205 41 1 0.000001030 0.000000331 0.000000091 42 1 -0.000000447 -0.000000195 -0.000000778 43 1 -0.000000415 -0.000000227 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002591 RMS 0.000000800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000474 RMS 0.000000082 Search for a local minimum. Step number 81 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 81 DE= 3.68D-11 DEPred=-2.05D-11 R=-1.80D+00 Trust test=-1.80D+00 RLast= 2.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00064 0.00268 0.00398 0.00507 0.00660 Eigenvalues --- 0.01170 0.01503 0.01577 0.01709 0.01803 Eigenvalues --- 0.01841 0.01848 0.01964 0.02070 0.02077 Eigenvalues --- 0.02097 0.02128 0.02139 0.02146 0.02182 Eigenvalues --- 0.02192 0.02200 0.02211 0.02220 0.02320 Eigenvalues --- 0.02366 0.02419 0.02484 0.02512 0.02543 Eigenvalues --- 0.02705 0.03805 0.04707 0.04954 0.05507 Eigenvalues --- 0.05698 0.06164 0.06699 0.07108 0.07370 Eigenvalues --- 0.07637 0.08495 0.09346 0.11184 0.12732 Eigenvalues --- 0.14885 0.15417 0.15797 0.15871 0.15993 Eigenvalues --- 0.15999 0.16005 0.16028 0.16067 0.16119 Eigenvalues --- 0.16168 0.16275 0.18947 0.21179 0.22072 Eigenvalues --- 0.22678 0.23006 0.23325 0.23756 0.23862 Eigenvalues --- 0.23872 0.24064 0.24249 0.24827 0.25021 Eigenvalues --- 0.25157 0.25579 0.25872 0.26337 0.26736 Eigenvalues --- 0.27579 0.28611 0.32223 0.33574 0.34342 Eigenvalues --- 0.34564 0.34767 0.34987 0.35256 0.35348 Eigenvalues --- 0.35367 0.35388 0.35450 0.35535 0.35840 Eigenvalues --- 0.35882 0.35939 0.36277 0.36732 0.40461 Eigenvalues --- 0.40695 0.40778 0.41231 0.41997 0.42523 Eigenvalues --- 0.43321 0.44285 0.44945 0.45713 0.46032 Eigenvalues --- 0.46679 0.46805 0.47068 0.47715 0.49013 Eigenvalues --- 0.50172 0.50922 0.51747 0.52467 0.52657 Eigenvalues --- 0.54004 0.54495 0.54855 0.55774 0.57312 Eigenvalues --- 0.60068 0.66207 1.26784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-5.83515570D-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: 0.49522 0.50478 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17625 -0.00000 -0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R7 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 -0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 0.00000 2.53604 R14 2.52435 -0.00000 -0.00000 0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95094 -0.00000 -0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 -0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 -0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 -0.00000 0.00000 2.58835 R31 2.60899 -0.00000 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.746904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200625 5.357294 7.722661 2 9 0 -0.349935 7.417931 1.469638 3 9 0 2.952300 10.149494 4.814111 4 8 0 2.729762 5.925645 5.047762 5 1 0 1.785152 5.732427 4.980052 6 7 0 5.158139 6.088295 1.631969 7 7 0 4.906011 8.150126 2.525579 8 7 0 4.745848 7.199230 3.471102 9 7 0 1.882685 7.727842 8.746254 10 7 0 -0.105251 9.146656 15.942538 11 6 0 5.151691 7.433677 1.444580 12 6 0 4.894498 5.980080 2.920967 13 6 0 4.414083 7.549009 4.828419 14 6 0 2.914232 7.317101 5.135082 15 6 0 2.014237 8.094524 4.123096 16 6 0 1.193722 7.391101 3.236066 17 6 0 0.433819 8.105566 2.322604 18 6 0 0.417210 9.501089 2.306425 19 6 0 1.256583 10.199050 3.160045 20 6 0 2.045116 9.486316 4.023924 21 6 0 2.562547 7.842266 6.470887 22 6 0 2.206067 7.121806 7.593367 23 6 0 1.769425 5.504771 9.340497 24 6 0 1.643089 6.851458 9.725531 25 6 0 1.270721 7.321067 11.068396 26 6 0 1.070053 6.427764 12.128673 27 6 0 0.716093 6.893109 13.384904 28 6 0 0.558528 8.268837 13.596112 29 6 0 0.758896 9.171490 12.542731 30 6 0 1.112105 8.695799 11.291395 31 6 0 0.192515 8.752929 14.890552 32 1 0 5.339616 7.900398 0.486917 33 1 0 4.803709 5.067503 3.491966 34 1 0 1.168352 6.308353 3.198610 35 1 0 -0.298609 9.996186 1.649632 36 1 0 2.576530 8.920318 6.595973 37 1 0 1.619115 4.621713 9.947165 38 1 0 1.191522 5.359514 11.987041 39 1 0 0.562461 6.197424 14.202312 40 1 0 0.636526 10.235979 12.710075 41 1 0 1.268486 9.385574 10.469765 42 1 0 4.668008 8.597195 4.970528 43 1 0 4.998720 6.932096 5.515095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060586 0.000000 3 F 5.655957 5.436147 0.000000 4 O 2.785336 4.951204 4.236155 0.000000 5 H 2.799150 4.441006 4.571679 0.966543 0.000000 6 N 6.810124 5.668612 5.611158 4.194176 4.765852 7 N 6.490662 5.410738 3.612732 4.005719 4.648599 8 N 5.286458 5.479114 3.704664 2.858754 3.632377 9 N 2.601600 7.617728 4.740276 4.200511 4.263270 10 N 9.340380 14.577832 11.584308 11.709327 11.636437 11 C 7.241164 5.501705 4.854556 4.595957 5.169855 12 C 5.540856 5.628308 4.973945 3.035177 3.737539 13 C 4.252017 5.830476 2.983209 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525929 3.617724 2.362279 2.463943 2.523164 16 C 5.027898 2.346032 3.632018 2.790917 2.478402 17 C 6.311514 1.347095 4.089987 4.177307 3.810502 18 C 7.048916 2.372398 3.624307 5.064249 4.818959 19 C 6.719470 3.629463 2.369356 4.898543 4.852065 20 C 5.545598 4.066800 1.373748 3.767673 3.882453 21 C 2.805889 5.803025 2.867074 2.393048 2.697842 22 C 1.769250 6.642356 4.177083 2.860972 2.989474 23 C 1.680796 8.372711 6.592482 4.418932 4.366412 24 C 2.560247 8.511922 6.059136 4.890758 4.877703 25 C 3.989369 9.735095 7.067092 6.350121 6.313188 26 C 4.673012 10.798696 8.420033 7.290135 7.217869 27 C 6.051740 11.974366 9.437328 8.631268 8.551702 28 C 6.758032 12.190190 9.294653 9.125739 9.065014 29 C 6.313458 11.265784 8.093151 8.402047 8.371049 30 C 5.006630 10.011864 6.888741 7.019510 7.004827 31 C 8.181779 13.498052 10.540469 10.550435 10.482267 32 H 8.287137 5.793920 5.429762 5.613581 6.125568 33 H 4.975822 6.014514 5.567981 2.730964 3.430483 34 H 4.736785 2.554546 4.532844 2.450271 1.971210 35 H 8.040346 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091033 2.197068 3.374685 3.660619 37 H 2.414053 9.141360 7.660417 5.190176 5.092491 38 H 4.382150 10.827232 8.803135 7.130238 7.041971 39 H 6.736117 12.823537 10.462720 9.411527 9.314573 40 H 7.149984 11.630217 8.229007 9.037237 9.019677 41 H 4.964121 9.353780 5.950229 6.595798 6.614330 42 H 4.915198 6.231103 2.318998 3.301506 4.064215 43 H 3.896496 6.723829 3.876966 2.525770 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001860 6.929330 6.025309 0.000000 10 N 15.551503 14.356901 13.522660 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005459 15.516459 12 C 1.320126 2.205802 1.345761 6.786726 14.303356 13 C 3.592297 2.430310 1.440389 4.667910 12.103739 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484952 3.304165 2.947599 4.639542 12.053979 16 C 4.470686 3.855127 3.565060 5.563293 12.892778 17 C 5.183200 4.477018 4.553469 6.595844 13.670298 18 C 5.880346 4.692810 5.039061 6.838378 13.650720 19 C 5.869878 4.233079 4.612011 6.140407 12.897839 20 C 5.192197 3.495020 3.581944 5.041727 12.115808 21 C 5.764429 4.599136 3.765502 2.377520 9.926266 22 C 6.732098 5.833491 4.842473 1.342015 8.896677 23 C 8.440693 7.954822 6.795592 2.303909 7.769471 24 C 8.856848 8.010775 6.990418 1.335829 6.853889 25 C 10.279976 9.321073 8.355251 2.435633 5.383617 26 C 11.269804 10.483345 9.437169 3.713669 4.829004 27 C 12.590115 11.707282 10.705891 4.855388 3.506361 28 C 13.001997 11.894176 11.008793 5.056402 2.591694 29 C 12.161586 10.889678 10.103467 4.214293 3.507998 30 C 10.792311 9.567184 8.752187 2.829925 4.828909 31 C 14.406517 13.246622 12.391556 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955266 16.433988 33 H 2.151099 3.232173 2.132615 6.573989 13.991216 34 H 4.291991 4.220805 3.696807 5.770751 13.118144 35 H 6.711782 5.591358 6.048740 7.763083 14.319436 36 H 6.271076 4.752661 4.175272 2.554824 9.726328 37 H 9.155219 8.850612 7.639335 3.340613 7.706688 38 H 11.112727 10.540599 9.409517 4.073008 5.627612 39 H 13.384532 12.610534 11.561280 5.818397 3.488867 40 H 12.663835 11.238472 10.557793 4.853405 3.490798 41 H 10.203337 8.824285 8.115012 2.468968 5.647608 42 H 4.204853 2.496857 2.051497 4.771782 11.977934 43 H 3.976944 3.229459 2.076828 4.558867 11.818898 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769866 2.560142 1.561567 0.000000 16 C 4.344738 3.973161 3.596004 2.563570 1.398167 17 C 4.845687 4.977287 4.736176 3.831991 2.395750 18 C 5.237583 5.728986 5.113322 4.359613 2.798073 19 C 5.075625 5.575957 4.447021 3.867066 2.435269 20 C 4.529586 4.650718 3.164234 2.587571 1.395662 21 C 5.668718 4.637635 2.492365 1.477787 2.424128 22 C 6.825067 5.510219 3.564095 2.565697 3.609122 23 C 8.803744 7.155583 5.615334 4.720237 5.829925 24 C 9.012404 7.591644 5.669806 4.785901 5.750673 25 C 10.377497 9.017239 6.990708 6.156732 7.027677 26 C 11.481353 9.980413 8.107616 7.287128 8.231576 27 C 12.749042 11.304276 9.344451 8.548166 9.429192 28 C 13.017464 11.747245 9.604994 8.834261 9.585797 29 C 12.061741 10.948363 8.689272 7.934576 8.580559 30 C 10.717787 9.578397 7.347669 6.561147 7.249819 31 C 14.391943 13.155543 10.978050 10.229298 10.940305 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164413 34 H 4.495549 3.750868 3.838003 2.795638 2.181880 35 H 6.026132 6.686835 6.188927 5.445016 3.883761 36 H 5.947974 5.246298 2.895054 2.195119 2.667064 37 H 9.627055 7.870245 6.525524 5.665561 6.792372 38 H 11.451139 9.812790 8.150133 7.331386 8.366527 39 H 13.614296 12.086460 10.224072 9.433936 10.358438 40 H 12.455962 11.492156 9.143864 8.431389 8.956569 41 H 10.017142 9.040448 6.715097 5.953645 6.519445 42 H 3.744333 3.331859 1.087827 2.177487 2.830781 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809681 2.400192 1.385772 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541369 4.670017 4.969598 4.268682 2.993035 22 C 4.481455 5.647087 6.067352 5.479535 4.284593 23 C 6.415119 7.602552 8.202269 7.777998 6.647906 24 C 6.527351 7.605160 7.972858 7.379795 6.293840 25 C 7.833021 8.820698 9.069350 8.415759 7.410302 26 C 8.945489 9.968892 10.312521 9.731068 8.717365 27 C 10.172268 11.132125 11.385236 10.759606 9.804028 28 C 10.416547 11.275380 11.357617 10.636001 9.763144 29 C 9.485403 10.280704 10.247310 9.451898 8.621111 30 C 8.160712 9.013748 9.047710 8.270399 7.369638 31 C 11.776419 12.586923 12.608350 11.867111 11.047787 32 H 5.000564 5.242012 5.486612 5.394495 5.087169 33 H 4.300768 5.449145 6.348509 6.247004 5.236289 34 H 1.083692 2.130000 3.399084 3.891888 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942035 4.849403 4.837373 3.896539 2.686669 37 H 7.272504 8.466173 9.145151 8.792219 7.676628 38 H 8.983703 10.075528 10.557772 10.066838 9.009459 39 H 11.049068 12.032664 12.346960 11.765478 10.798826 40 H 9.907606 10.605626 10.431879 9.570210 8.831498 41 H 7.503993 8.289229 8.208418 7.354855 6.493240 42 H 4.066163 5.018123 5.097427 4.181102 2.926800 43 H 4.458999 5.692746 6.155122 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524176 2.221747 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019876 4.726650 3.019100 2.506587 1.400873 27 C 7.218998 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329536 5.216953 4.262233 2.791924 29 C 6.472039 5.549028 4.971951 3.755124 2.420680 30 C 5.105840 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621200 5.691853 4.221568 32 H 6.597226 7.805573 9.842316 10.005828 11.351618 33 H 4.647159 5.271565 6.603287 7.213138 8.658109 34 H 3.873559 4.588294 6.223328 6.566661 7.935338 35 H 6.005837 7.061406 9.143248 8.881422 9.916258 36 H 1.085375 2.089661 4.455311 3.865958 4.925983 37 H 4.831825 3.483582 1.081864 2.240862 2.943646 38 H 6.202559 4.841420 2.712797 2.746678 2.167458 39 H 8.153575 6.872705 5.057052 4.651567 3.403768 40 H 6.954631 6.192111 5.917926 4.623381 3.405000 41 H 4.477434 3.778540 4.072691 2.667574 2.149547 42 H 2.693318 3.888085 6.087815 5.899813 7.096059 43 H 2.770720 3.486275 5.205699 5.384658 6.699882 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487126 13.738620 13.958709 12.959218 11.629328 33 H 9.507008 10.858714 11.417700 10.729379 9.360746 34 H 8.931402 10.213083 10.598275 9.781503 8.437785 35 H 11.154245 12.180941 12.101108 10.975338 9.830804 36 H 6.252445 7.325325 7.314282 6.223409 4.923610 37 H 2.884834 4.218144 5.266989 5.308240 4.319975 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300045 9.451098 9.560144 8.541032 7.253105 43 H 7.708968 8.959705 9.316921 8.507565 7.182065 31 32 33 34 35 31 C 0.000000 32 H 15.319405 0.000000 33 H 12.836403 4.164470 0.000000 34 H 11.984561 5.223728 3.852478 0.000000 35 H 13.308225 6.126485 7.329377 4.260448 0.000000 36 H 8.632010 6.781994 5.425806 4.510809 5.821529 37 H 6.598425 10.681208 7.211793 6.970720 10.070336 38 H 4.576424 12.486619 9.235771 8.839534 11.427215 39 H 2.672291 14.623043 11.574818 11.020928 13.143127 40 H 2.674147 13.303368 11.360110 10.304225 11.102495 41 H 4.593617 10.882881 8.934943 7.896138 8.979052 42 H 10.883987 4.586868 3.829267 4.541594 6.136189 43 H 10.691784 5.131900 2.758222 4.519610 7.238242 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607662 2.210946 0.000000 39 H 8.326285 4.658933 2.450558 0.000000 40 H 6.548040 6.333967 4.960918 4.306063 0.000000 41 H 4.115059 4.805249 4.303163 4.959302 2.478216 42 H 2.668475 7.061665 8.473488 10.384616 8.879136 43 H 3.314865 6.033477 7.671627 9.782018 9.039476 41 42 43 41 H 0.000000 42 H 6.513056 0.000000 43 H 6.669554 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167516 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475723631 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000056 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2900 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1951 1834. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000138 0.000000050 0.000000320 2 9 -0.000001514 -0.000000403 0.000000722 3 9 -0.000000481 -0.000000152 -0.000000394 4 8 -0.000000547 -0.000000172 -0.000000016 5 1 -0.000000602 -0.000000152 0.000000255 6 7 -0.000001527 -0.000000495 -0.000000675 7 7 -0.000001201 -0.000000394 -0.000000851 8 7 -0.000000991 -0.000000379 -0.000000663 9 7 0.000000482 0.000000051 0.000000213 10 7 0.000002563 0.000000846 0.000000535 11 6 -0.000001538 -0.000000585 -0.000000829 12 6 -0.000001147 -0.000000450 -0.000000675 13 6 -0.000000589 -0.000000228 -0.000000623 14 6 -0.000000511 -0.000000206 -0.000000191 15 6 -0.000000677 -0.000000359 0.000000091 16 6 -0.000001070 -0.000000312 0.000000236 17 6 -0.000001327 -0.000000392 0.000000420 18 6 -0.000001326 -0.000000544 0.000000244 19 6 -0.000000997 0.000000160 0.000000008 20 6 -0.000000714 -0.000000386 -0.000000084 21 6 -0.000000139 -0.000000075 -0.000000087 22 6 0.000000178 0.000000061 0.000000035 23 6 0.000000646 0.000000296 0.000000214 24 6 0.000000805 0.000000275 0.000000095 25 6 0.000001170 0.000000350 0.000000228 26 6 0.000001437 0.000000491 0.000000364 27 6 0.000001795 0.000000627 0.000000471 28 6 0.000001881 0.000000620 0.000000440 29 6 0.000001617 0.000000506 0.000000283 30 6 0.000001264 0.000000368 0.000000200 31 6 0.000002298 0.000000695 0.000000346 32 1 -0.000001795 -0.000000630 -0.000000907 33 1 -0.000001026 -0.000000358 -0.000000518 34 1 -0.000001072 -0.000000296 0.000000396 35 1 -0.000001412 -0.000000369 0.000000474 36 1 -0.000000053 -0.000000021 -0.000000239 37 1 0.000000791 0.000000356 0.000000345 38 1 0.000001368 0.000000486 0.000000474 39 1 0.000002012 0.000000668 0.000000565 40 1 0.000001694 0.000000537 0.000000199 41 1 0.000001041 0.000000328 0.000000103 42 1 -0.000000515 -0.000000215 -0.000000790 43 1 -0.000000409 -0.000000197 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002563 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000040 Search for a local minimum. Step number 82 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 82 DE= -3.23D-11 DEPred=-1.75D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00061 0.00272 0.00399 0.00510 0.00663 Eigenvalues --- 0.01169 0.01507 0.01578 0.01712 0.01803 Eigenvalues --- 0.01834 0.01857 0.01956 0.02069 0.02077 Eigenvalues --- 0.02097 0.02128 0.02139 0.02145 0.02182 Eigenvalues --- 0.02193 0.02201 0.02211 0.02220 0.02321 Eigenvalues --- 0.02365 0.02420 0.02482 0.02512 0.02539 Eigenvalues --- 0.02712 0.03803 0.04706 0.04953 0.05503 Eigenvalues --- 0.05713 0.06170 0.06696 0.07116 0.07368 Eigenvalues --- 0.07646 0.08495 0.09345 0.11293 0.12736 Eigenvalues --- 0.14969 0.15424 0.15800 0.15878 0.15992 Eigenvalues --- 0.15999 0.16005 0.16031 0.16068 0.16124 Eigenvalues --- 0.16176 0.16276 0.18971 0.21122 0.22074 Eigenvalues --- 0.22690 0.23008 0.23339 0.23750 0.23843 Eigenvalues --- 0.23866 0.24067 0.24260 0.24836 0.25021 Eigenvalues --- 0.25158 0.25582 0.25873 0.26365 0.26742 Eigenvalues --- 0.27590 0.28613 0.32222 0.33726 0.34347 Eigenvalues --- 0.34552 0.34757 0.34986 0.35258 0.35347 Eigenvalues --- 0.35367 0.35388 0.35450 0.35537 0.35834 Eigenvalues --- 0.35882 0.35965 0.36259 0.36727 0.40471 Eigenvalues --- 0.40618 0.40834 0.41251 0.41999 0.42523 Eigenvalues --- 0.43335 0.44387 0.44936 0.45714 0.46055 Eigenvalues --- 0.46681 0.46822 0.47062 0.47719 0.49067 Eigenvalues --- 0.50197 0.50979 0.51784 0.52552 0.52644 Eigenvalues --- 0.54019 0.54499 0.54888 0.55772 0.57362 Eigenvalues --- 0.60088 0.66347 1.26789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.05303412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.14422898D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 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-0.00000 2.25318 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 -0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93411 -0.00000 0.00000 -0.00000 -0.00000 1.93411 A25 1.93513 -0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12912 0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 -0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07060 -0.00000 0.00000 0.00000 0.00000 2.07060 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08491 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15435 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09501 A64 2.09799 -0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00000 -0.00000 3.13751 D5 -2.86446 0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 -0.00000 0.00000 -0.00000 -0.00000 -0.76025 D7 1.31340 0.00000 0.00000 0.00000 0.00000 1.31340 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0.05901 0.00000 0.00000 0.00001 0.00001 0.05901 D82 -3.08177 -0.00000 0.00000 0.00001 0.00001 -3.08177 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D87 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00360 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.419692D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200620 5.357295 7.722660 2 9 0 -0.349928 7.417934 1.469627 3 9 0 2.952296 10.149495 4.814112 4 8 0 2.729756 5.925647 5.047761 5 1 0 1.785146 5.732429 4.980050 6 7 0 5.158140 6.088291 1.631974 7 7 0 4.906013 8.150124 2.525582 8 7 0 4.745846 7.199229 3.471106 9 7 0 1.882681 7.727843 8.746254 10 7 0 -0.105243 9.146653 15.942542 11 6 0 5.151694 7.433673 1.444584 12 6 0 4.894497 5.980078 2.920972 13 6 0 4.414079 7.549008 4.828421 14 6 0 2.914227 7.317102 5.135082 15 6 0 2.014236 8.094525 4.123094 16 6 0 1.193723 7.391103 3.236060 17 6 0 0.433823 8.105568 2.322597 18 6 0 0.417214 9.501091 2.306418 19 6 0 1.256585 10.199053 3.160040 20 6 0 2.045115 9.486317 4.023922 21 6 0 2.562541 7.842267 6.470886 22 6 0 2.206062 7.121807 7.593366 23 6 0 1.769422 5.504772 9.340496 24 6 0 1.643087 6.851459 9.725531 25 6 0 1.270721 7.321067 11.068396 26 6 0 1.070062 6.427764 12.128675 27 6 0 0.716105 6.893108 13.384907 28 6 0 0.558532 8.268835 13.596115 29 6 0 0.758891 9.171488 12.542732 30 6 0 1.112097 8.695798 11.291394 31 6 0 0.192521 8.752926 14.890555 32 1 0 5.339623 7.900393 0.486921 33 1 0 4.803705 5.067501 3.491971 34 1 0 1.168354 6.308355 3.198604 35 1 0 -0.298601 9.996188 1.649622 36 1 0 2.576524 8.920319 6.595972 37 1 0 1.619113 4.621714 9.947164 38 1 0 1.191538 5.359514 11.987044 39 1 0 0.562480 6.197423 14.202316 40 1 0 0.636514 10.235976 12.710075 41 1 0 1.268471 9.385573 10.469763 42 1 0 4.668005 8.597194 4.970531 43 1 0 4.998715 6.932095 5.515100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060591 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799152 4.441006 4.571679 0.966543 0.000000 6 N 6.810120 5.668608 5.611161 4.194175 4.765851 7 N 6.490660 5.410736 3.612736 4.005719 4.648599 8 N 5.286455 5.479111 3.704667 2.858754 3.632376 9 N 2.601601 7.617735 4.740275 4.200511 4.263271 10 N 9.340379 14.577846 11.584307 11.709327 11.636439 11 C 7.241161 5.501702 4.854560 4.595956 5.169854 12 C 5.540852 5.628305 4.973948 3.035177 3.737538 13 C 4.252014 5.830475 2.983210 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525930 3.617725 2.362279 2.463943 2.523164 16 C 5.027901 2.346032 3.632018 2.790917 2.478403 17 C 6.311518 1.347095 4.089987 4.177307 3.810502 18 C 7.048919 2.372398 3.624307 5.064249 4.818959 19 C 6.719473 3.629464 2.369356 4.898543 4.852066 20 C 5.545599 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803027 2.867073 2.393048 2.697842 22 C 1.769250 6.642361 4.177082 2.860972 2.989476 23 C 1.680796 8.372718 6.592480 4.418931 4.366414 24 C 2.560247 8.511930 6.059134 4.890758 4.877705 25 C 3.989369 9.735104 7.067090 6.350120 6.313190 26 C 4.673011 10.798709 8.420031 7.290133 7.217872 27 C 6.051739 11.974380 9.437327 8.631267 8.551705 28 C 6.758031 12.190202 9.294652 9.125738 9.065016 29 C 6.313457 11.265793 8.093151 8.402046 8.371051 30 C 5.006630 10.011871 6.888741 7.019509 7.004828 31 C 8.181778 13.498065 10.540468 10.550434 10.482270 32 H 8.287135 5.793916 5.429767 5.613581 6.125567 33 H 4.975818 6.014511 5.567983 2.730963 3.430482 34 H 4.736789 2.554546 4.532844 2.450270 1.971211 35 H 8.040350 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091034 2.197066 3.374685 3.660618 37 H 2.414052 9.141367 7.660415 5.190175 5.092492 38 H 4.382149 10.827247 8.803132 7.130236 7.041975 39 H 6.736116 12.823553 10.462718 9.411526 9.314576 40 H 7.149984 11.630224 8.229007 9.037237 9.019678 41 H 4.964121 9.353784 5.950229 6.595798 6.614330 42 H 4.915196 6.231102 2.318999 3.301506 4.064215 43 H 3.896492 6.723828 3.876966 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929330 6.025307 0.000000 10 N 15.551499 14.356899 13.522656 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005458 15.516457 12 C 1.320126 2.205803 1.345761 6.786724 14.303352 13 C 3.592297 2.430310 1.440389 4.667908 12.103735 14 C 4.337844 3.386831 2.477406 3.778010 11.369505 15 C 4.484951 3.304165 2.947599 4.639544 12.053983 16 C 4.470684 3.855125 3.565058 5.563298 12.892786 17 C 5.183198 4.477016 4.553468 6.595850 13.670309 18 C 5.880345 4.692809 5.039060 6.838383 13.650731 19 C 5.869879 4.233081 4.612012 6.140411 12.897847 20 C 5.192198 3.495021 3.581945 5.041729 12.115812 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440688 7.954819 6.795589 2.303909 7.769470 24 C 8.856845 8.010773 6.990415 1.335829 6.853888 25 C 10.279972 9.321071 8.355248 2.435633 5.383617 26 C 11.269799 10.483341 9.437163 3.713668 4.829004 27 C 12.590109 11.707278 10.705885 4.855388 3.506361 28 C 13.001993 11.894174 11.008790 5.056402 2.591694 29 C 12.161585 10.889678 10.103466 4.214293 3.507998 30 C 10.792310 9.567185 8.752186 2.829925 4.828908 31 C 14.406513 13.246620 12.391552 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955266 16.433987 33 H 2.151099 3.232173 2.132615 6.573985 13.991210 34 H 4.291988 4.220802 3.696805 5.770756 13.118152 35 H 6.711781 5.591357 6.048738 7.763090 14.319450 36 H 6.271076 4.752662 4.175272 2.554825 9.726329 37 H 9.155214 8.850608 7.639331 3.340613 7.706687 38 H 11.112720 10.540593 9.409509 4.073007 5.627612 39 H 13.384525 12.610529 11.561273 5.818396 3.488867 40 H 12.663835 11.238474 10.557793 4.853406 3.490798 41 H 10.203338 8.824288 8.115013 2.468969 5.647608 42 H 4.204853 2.496857 2.051497 4.771780 11.977931 43 H 3.976944 3.229459 2.076828 4.558863 11.818891 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769866 2.560141 1.561567 0.000000 16 C 4.344736 3.973159 3.596003 2.563570 1.398167 17 C 4.845684 4.977286 4.736175 3.831991 2.395749 18 C 5.237583 5.728985 5.113321 4.359612 2.798074 19 C 5.075627 5.575958 4.447022 3.867067 2.435271 20 C 4.529588 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424129 22 C 6.825066 5.510217 3.564093 2.565697 3.609123 23 C 8.803741 7.155578 5.615330 4.720236 5.829927 24 C 9.012402 7.591640 5.669802 4.785901 5.750676 25 C 10.377494 9.017235 6.990704 6.156732 7.027680 26 C 11.481349 9.980407 8.107610 7.287127 8.231579 27 C 12.749038 11.304270 9.344446 8.548165 9.429196 28 C 13.017462 11.747241 9.604990 8.834261 9.585801 29 C 12.061741 10.948361 8.689271 7.934576 8.580562 30 C 10.717788 9.578395 7.347668 6.561148 7.249822 31 C 14.391941 13.155538 10.978047 10.229298 10.940309 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164413 34 H 4.495546 3.750865 3.838002 2.795637 2.181880 35 H 6.026130 6.686833 6.188926 5.445016 3.883761 36 H 5.947975 5.246298 2.895054 2.195119 2.667064 37 H 9.627051 7.870240 6.525520 5.665560 6.792374 38 H 11.451133 9.812781 8.150125 7.331385 8.366531 39 H 13.614291 12.086453 10.224065 9.433935 10.358442 40 H 12.455964 11.492155 9.143865 8.431390 8.956572 41 H 10.017145 9.040448 6.715099 5.953647 6.519447 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541371 4.670018 4.969599 4.268684 2.993036 22 C 4.481458 5.647091 6.067355 5.479537 4.284594 23 C 6.415123 7.602558 8.202274 7.778002 6.647907 24 C 6.527356 7.605166 7.972864 7.379799 6.293842 25 C 7.833027 8.820706 9.069358 8.415765 7.410305 26 C 8.945497 9.968902 10.312531 9.731075 8.717368 27 C 10.172276 11.132136 11.385247 10.759614 9.804032 28 C 10.416554 11.275390 11.357627 10.636008 9.763148 29 C 9.485409 10.280711 10.247317 9.451904 8.621114 30 C 8.160717 9.013754 9.047716 8.270403 7.369640 31 C 11.776426 12.586933 12.608361 11.867118 11.047791 32 H 5.000562 5.242010 5.486611 5.394497 5.087171 33 H 4.300765 5.449143 6.348508 6.247005 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849404 4.837374 3.896540 2.686669 37 H 7.272508 8.466179 9.145156 8.792223 7.676629 38 H 8.983712 10.075540 10.557783 10.066845 9.009463 39 H 11.049077 12.032677 12.346972 11.765487 10.798830 40 H 9.907611 10.605632 10.431886 9.570215 8.831501 41 H 7.503996 8.289232 8.208422 7.354858 6.493242 42 H 4.066162 5.018122 5.097425 4.181102 2.926800 43 H 4.458998 5.692745 6.155122 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019099 2.506586 1.400873 27 C 7.218997 5.984498 4.403886 3.775190 2.420118 28 C 7.413966 6.329535 5.216952 4.262233 2.791924 29 C 6.472040 5.549029 4.971951 3.755124 2.420680 30 C 5.105840 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842313 10.005826 11.351616 33 H 4.647158 5.271562 6.603281 7.213133 8.658103 34 H 3.873561 4.588298 6.223332 6.566666 7.935344 35 H 6.005839 7.061410 9.143254 8.881429 9.916267 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202557 4.841420 2.712797 2.746678 2.167458 39 H 8.153574 6.872704 5.057051 4.651567 3.403768 40 H 6.954632 6.192111 5.917925 4.623381 3.405000 41 H 4.477435 3.778541 4.072691 2.667574 2.149547 42 H 2.693318 3.888084 6.087812 5.899810 7.096056 43 H 2.770719 3.486272 5.205693 5.384652 6.699876 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487122 13.738616 13.958708 12.959219 11.629328 33 H 9.507001 10.858706 11.417695 10.729376 9.360743 34 H 8.931410 10.213091 10.598282 9.781509 8.437790 35 H 11.154257 12.180955 12.101121 10.975348 9.830812 36 H 6.252445 7.325325 7.314282 6.223410 4.923611 37 H 2.884833 4.218143 5.266988 5.308239 4.319974 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300039 9.451093 9.560141 8.541031 7.253104 43 H 7.708959 8.959695 9.316915 8.507561 7.182063 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836397 4.164470 0.000000 34 H 11.984569 5.223724 3.852475 0.000000 35 H 13.308239 6.126483 7.329375 4.260448 0.000000 36 H 8.632010 6.781995 5.425805 4.510810 5.821531 37 H 6.598423 10.681204 7.211787 6.970724 10.070343 38 H 4.576424 12.486613 9.235762 8.839543 11.427229 39 H 2.672291 14.623038 11.574809 11.020937 13.143143 40 H 2.674147 13.303371 11.360108 10.304230 11.102503 41 H 4.593617 10.882884 8.934943 7.896141 8.979057 42 H 10.883984 4.586868 3.829267 4.541593 6.136187 43 H 10.691777 5.131900 2.758222 4.519609 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607661 2.210946 0.000000 39 H 8.326284 4.658932 2.450558 0.000000 40 H 6.548042 6.333965 4.960918 4.306063 0.000000 41 H 4.115060 4.805248 4.303163 4.959302 2.478216 42 H 2.668475 7.061662 8.473480 10.384609 8.879137 43 H 3.314864 6.033471 7.671615 9.782006 9.039474 41 42 43 41 H 0.000000 42 H 6.513058 0.000000 43 H 6.669555 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167518 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475506071 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000008 0.000004 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2379 1520. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3218 1007. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 2 cycles NFock= 2 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 0.000000197 -0.000000046 0.000000100 2 9 -0.000001488 -0.000000342 0.000000788 3 9 -0.000000528 -0.000000214 -0.000000478 4 8 -0.000000495 -0.000000171 -0.000000011 5 1 -0.000000639 -0.000000145 0.000000279 6 7 -0.000001553 -0.000000452 -0.000000601 7 7 -0.000001187 -0.000000320 -0.000000930 8 7 -0.000000997 -0.000000422 -0.000000569 9 7 0.000000469 0.000000260 0.000000224 10 7 0.000002548 0.000000864 0.000000581 11 6 -0.000001541 -0.000000630 -0.000000847 12 6 -0.000001112 -0.000000510 -0.000000784 13 6 -0.000000631 -0.000000240 -0.000000599 14 6 -0.000000425 -0.000000277 -0.000000424 15 6 -0.000000844 -0.000000145 -0.000000068 16 6 -0.000001104 -0.000000270 0.000000240 17 6 -0.000001227 -0.000000303 0.000000452 18 6 -0.000001112 -0.000000112 0.000000457 19 6 -0.000001038 -0.000000987 -0.000000016 20 6 -0.000000835 0.000000070 -0.000000184 21 6 -0.000000039 0.000000029 -0.000000298 22 6 0.000000127 -0.000000019 0.000000149 23 6 0.000000585 0.000000309 0.000000458 24 6 0.000000778 0.000000097 0.000000212 25 6 0.000001174 0.000000346 0.000000235 26 6 0.000001428 0.000000493 0.000000414 27 6 0.000001781 0.000000698 0.000000477 28 6 0.000001850 0.000000684 0.000000529 29 6 0.000001601 0.000000450 0.000000366 30 6 0.000001253 0.000000413 0.000000234 31 6 0.000002358 0.000000615 0.000000140 32 1 -0.000001800 -0.000000624 -0.000000899 33 1 -0.000001023 -0.000000343 -0.000000512 34 1 -0.000001063 -0.000000299 0.000000396 35 1 -0.000001402 -0.000000414 0.000000520 36 1 -0.000000059 0.000000089 -0.000000208 37 1 0.000000774 0.000000282 0.000000383 38 1 0.000001357 0.000000457 0.000000465 39 1 0.000002006 0.000000660 0.000000547 40 1 0.000001709 0.000000522 0.000000180 41 1 0.000001056 0.000000342 0.000000086 42 1 -0.000000520 -0.000000184 -0.000000778 43 1 -0.000000390 -0.000000215 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002548 RMS 0.000000797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000064 Search for a local minimum. Step number 83 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 83 Trust test= 0.00D+00 RLast= 1.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00061 0.00278 0.00411 0.00509 0.00656 Eigenvalues --- 0.01171 0.01515 0.01583 0.01712 0.01803 Eigenvalues --- 0.01832 0.01873 0.01954 0.02070 0.02078 Eigenvalues --- 0.02099 0.02129 0.02139 0.02146 0.02182 Eigenvalues --- 0.02193 0.02202 0.02211 0.02220 0.02330 Eigenvalues --- 0.02365 0.02419 0.02481 0.02511 0.02540 Eigenvalues --- 0.02721 0.03820 0.04705 0.04949 0.05506 Eigenvalues --- 0.05697 0.06163 0.06694 0.07115 0.07367 Eigenvalues --- 0.07637 0.08495 0.09336 0.11172 0.12734 Eigenvalues --- 0.14956 0.15417 0.15800 0.15882 0.15983 Eigenvalues --- 0.15999 0.16005 0.16027 0.16069 0.16141 Eigenvalues --- 0.16173 0.16262 0.19002 0.21166 0.22073 Eigenvalues --- 0.22693 0.23009 0.23321 0.23763 0.23819 Eigenvalues --- 0.23868 0.24070 0.24233 0.24837 0.25025 Eigenvalues --- 0.25158 0.25591 0.25875 0.26378 0.26712 Eigenvalues --- 0.27569 0.28610 0.32199 0.33677 0.34341 Eigenvalues --- 0.34515 0.34714 0.34986 0.35251 0.35346 Eigenvalues --- 0.35368 0.35388 0.35451 0.35540 0.35833 Eigenvalues --- 0.35882 0.35960 0.36264 0.36727 0.40455 Eigenvalues --- 0.40636 0.40757 0.41253 0.42014 0.42524 Eigenvalues --- 0.43382 0.44448 0.44971 0.45737 0.46060 Eigenvalues --- 0.46681 0.46827 0.47055 0.47751 0.49048 Eigenvalues --- 0.50200 0.51038 0.51791 0.52531 0.52619 Eigenvalues --- 0.54055 0.54491 0.54827 0.55789 0.57385 Eigenvalues --- 0.60075 0.66285 1.26755 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-3.30686609D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.06471079D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17625 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95094 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 -0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 -0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93411 0.00000 0.00000 0.00000 0.00000 1.93411 A25 1.93513 0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 -0.00000 0.00000 -0.00001 -0.00001 1.84597 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 -0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07060 0.00000 0.00000 -0.00000 -0.00000 2.07060 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08491 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15435 A43 2.22801 0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00001 0.00001 3.08073 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00001 0.00001 3.13752 D5 -2.86446 -0.00000 0.00000 0.00001 0.00001 -2.86445 D6 -0.76025 0.00000 0.00000 0.00001 0.00001 -0.76024 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 0.00000 0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D11 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13806 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10797 0.00000 0.00000 0.00000 0.00000 -3.10797 D14 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D15 -3.13258 -0.00000 0.00000 -0.00000 -0.00000 -3.13258 D16 0.00642 -0.00000 0.00000 -0.00000 -0.00000 0.00642 D17 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 D18 3.10576 -0.00000 0.00000 -0.00000 -0.00000 3.10576 D19 -0.03724 -0.00000 0.00000 -0.00000 -0.00000 -0.03724 D20 1.78166 -0.00000 0.00000 0.00000 0.00000 1.78166 D21 -0.33354 0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41290 -0.00000 0.00000 0.00000 0.00000 -2.41289 D23 -1.31351 -0.00000 0.00000 0.00000 0.00000 -1.31351 D24 2.85448 0.00000 0.00000 0.00000 0.00000 2.85448 D25 0.77512 -0.00000 0.00000 0.00000 0.00000 0.77512 D26 0.00911 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08017 -0.00000 0.00000 -0.00001 -0.00001 -3.08018 D28 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D29 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D30 1.14861 0.00000 0.00000 0.00000 0.00000 1.14861 D31 -0.97064 -0.00000 0.00000 0.00000 0.00000 -0.97064 D32 -3.01505 0.00000 0.00000 0.00000 0.00000 -3.01504 D33 -3.04476 0.00000 0.00000 0.00000 0.00000 -3.04476 D34 1.11917 -0.00000 0.00000 -0.00000 -0.00000 1.11917 D35 -0.92523 0.00000 0.00000 0.00000 0.00000 -0.92523 D36 -0.95396 0.00000 0.00000 0.00000 0.00000 -0.95396 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16557 0.00000 0.00000 0.00000 0.00000 1.16557 D39 -0.04179 0.00000 0.00000 0.00001 0.00001 -0.04178 D40 -3.12766 -0.00000 0.00000 0.00001 0.00001 -3.12765 D41 2.00511 0.00000 0.00000 0.00001 0.00001 2.00512 D42 -1.08076 0.00000 0.00000 0.00001 0.00001 -1.08075 D43 -2.17969 0.00000 0.00000 0.00001 0.00001 -2.17968 D44 1.01763 0.00000 0.00000 0.00001 0.00001 1.01764 D45 0.10065 -0.00000 0.00000 -0.00002 -0.00002 0.10063 D46 -3.03392 -0.00000 0.00000 -0.00001 -0.00001 -3.03393 D47 -1.94677 -0.00000 0.00000 -0.00002 -0.00002 -1.94679 D48 1.20184 -0.00000 0.00000 -0.00001 -0.00001 1.20183 D49 2.23870 -0.00000 0.00000 -0.00002 -0.00002 2.23868 D50 -0.89587 -0.00000 0.00000 -0.00001 -0.00001 -0.89588 D51 -3.10981 -0.00000 0.00000 -0.00000 -0.00000 -3.10981 D52 -0.02704 -0.00000 0.00000 -0.00000 -0.00000 -0.02705 D53 -0.02174 -0.00000 0.00000 0.00000 0.00000 -0.02174 D54 3.06102 0.00000 0.00000 0.00000 0.00000 3.06102 D55 0.05271 0.00000 0.00000 0.00000 0.00000 0.05271 D56 -3.12603 0.00000 0.00000 0.00000 0.00000 -3.12603 D57 -3.03418 0.00000 0.00000 -0.00000 -0.00000 -3.03419 D58 0.07026 0.00000 0.00000 -0.00000 -0.00000 0.07026 D59 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D60 -0.05385 0.00000 0.00000 -0.00000 -0.00000 -0.05385 D61 0.05274 0.00000 0.00000 0.00000 0.00000 0.05274 D62 -3.13896 -0.00000 0.00000 -0.00000 -0.00000 -3.13896 D63 -3.10807 -0.00000 0.00000 -0.00000 -0.00000 -3.10808 D64 0.08496 -0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08437 0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 -0.00000 0.00000 -0.00000 -0.00000 -0.03647 D68 3.05114 -0.00000 0.00000 -0.00000 -0.00000 3.05113 D69 3.06302 -0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08270 -0.00000 0.00000 0.00001 0.00001 0.08271 D72 -3.11815 0.00000 0.00000 0.00001 0.00001 -3.11813 D73 -3.06582 -0.00000 0.00000 0.00000 0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 0.00001 0.00001 0.01653 D75 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00313 D76 3.13500 -0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13213 0.00000 0.00000 -0.00001 -0.00001 -3.13214 D78 -0.00026 -0.00000 0.00000 -0.00001 -0.00001 -0.00027 D79 -3.09285 -0.00000 0.00000 -0.00008 -0.00008 -3.09293 D80 0.04955 -0.00000 0.00000 -0.00007 -0.00007 0.04948 D81 0.05901 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-0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000343 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.111113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200657 5.357291 7.722668 2 9 0 -0.349967 7.417896 1.469686 3 9 0 2.952299 10.149491 4.814103 4 8 0 2.729797 5.925641 5.047767 5 1 0 1.785189 5.732413 4.980061 6 7 0 5.158135 6.088318 1.631947 7 7 0 4.906004 8.150147 2.525563 8 7 0 4.745854 7.199248 3.471087 9 7 0 1.882703 7.727839 8.746255 10 7 0 -0.105286 9.146668 15.942520 11 6 0 5.151677 7.433700 1.444561 12 6 0 4.894507 5.980099 2.920948 13 6 0 4.414099 7.549022 4.828407 14 6 0 2.914254 7.317099 5.135084 15 6 0 2.014240 8.094513 4.123107 16 6 0 1.193716 7.391082 3.236091 17 6 0 0.433796 8.105539 2.322638 18 6 0 0.417178 9.501061 2.306454 19 6 0 1.256559 10.199031 3.160059 20 6 0 2.045109 9.486305 4.023931 21 6 0 2.562573 7.842263 6.470890 22 6 0 2.206093 7.121802 7.593371 23 6 0 1.769446 5.504769 9.340501 24 6 0 1.643102 6.851456 9.725532 25 6 0 1.270723 7.321067 11.068393 26 6 0 1.069968 6.427761 12.128651 27 6 0 0.715999 6.893109 13.384879 28 6 0 0.558511 8.268843 13.596102 29 6 0 0.758966 9.171499 12.542740 30 6 0 1.112182 8.695805 11.291407 31 6 0 0.192488 8.752938 14.890538 32 1 0 5.339591 7.900424 0.486897 33 1 0 4.803729 5.067520 3.491946 34 1 0 1.168352 6.308334 3.198639 35 1 0 -0.298653 9.996152 1.649670 36 1 0 2.576553 8.920315 6.595975 37 1 0 1.619141 4.621710 9.947169 38 1 0 1.191371 5.359505 11.987008 39 1 0 0.562298 6.197421 14.202271 40 1 0 0.636655 10.235993 12.710096 41 1 0 1.268630 9.385582 10.469792 42 1 0 4.668015 8.597211 4.970513 43 1 0 4.998750 6.932115 5.515078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060563 0.000000 3 F 5.655961 5.436147 0.000000 4 O 2.785337 4.951205 4.236156 0.000000 5 H 2.799146 4.440999 4.571681 0.966543 0.000000 6 N 6.810136 5.668623 5.611146 4.194176 4.765847 7 N 6.490673 5.410757 3.612722 4.005722 4.648600 8 N 5.286471 5.479124 3.704655 2.858755 3.632374 9 N 2.601600 7.617699 4.740280 4.200512 4.263268 10 N 9.340381 14.577772 11.584306 11.709327 11.636431 11 C 7.241175 5.501724 4.854545 4.595959 5.169853 12 C 5.540869 5.628315 4.973936 3.035177 3.737533 13 C 4.252030 5.830482 2.983204 2.349544 3.199099 14 C 3.323500 4.909220 2.850776 1.406344 1.951934 15 C 4.525922 3.617724 2.362279 2.463944 2.523163 16 C 5.027882 2.346032 3.632018 2.790919 2.478397 17 C 6.311496 1.347095 4.089987 4.177308 3.810497 18 C 7.048900 2.372398 3.624307 5.064250 4.818956 19 C 6.719461 3.629462 2.369356 4.898543 4.852064 20 C 5.545593 4.066800 1.373748 3.767673 3.882453 21 C 2.805889 5.803018 2.867077 2.393049 2.697844 22 C 1.769250 6.642337 4.177087 2.860973 2.989474 23 C 1.680797 8.372676 6.592485 4.418933 4.366407 24 C 2.560247 8.511884 6.059140 4.890759 4.877699 25 C 3.989370 9.735050 7.067094 6.350122 6.313183 26 C 4.673014 10.798617 8.420039 7.290136 7.217852 27 C 6.051742 11.974285 9.437333 8.631269 8.551686 28 C 6.758033 12.190136 9.294653 9.125739 9.065009 29 C 6.313458 11.265762 8.093146 8.402047 8.371055 30 C 5.006631 10.011850 6.888738 7.019510 7.004836 31 C 8.181780 13.497994 10.540467 10.550435 10.482262 32 H 8.287147 5.793943 5.429750 5.613584 6.125567 33 H 4.975838 6.014514 5.567973 2.730961 3.430474 34 H 4.736767 2.554545 4.532845 2.450273 1.971201 35 H 8.040328 2.585040 4.539365 6.106360 5.797704 36 H 3.755779 6.091028 2.197072 3.374686 3.660622 37 H 2.414052 9.141321 7.660420 5.190176 5.092484 38 H 4.382152 10.827130 8.803147 7.130240 7.041945 39 H 6.736119 12.823436 10.462727 9.411528 9.314550 40 H 7.149984 11.630216 8.228997 9.037237 9.019690 41 H 4.964121 9.353799 5.950220 6.595799 6.614350 42 H 4.915209 6.231108 2.318992 3.301505 4.064214 43 H 3.896517 6.723834 3.876962 2.525770 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350508 0.000000 9 N 8.001866 6.929336 6.025317 0.000000 10 N 15.551514 14.356908 13.522672 7.599434 0.000000 11 C 1.358385 1.319931 2.080016 8.005464 15.516467 12 C 1.320126 2.205803 1.345761 6.786735 14.303371 13 C 3.592297 2.430310 1.440389 4.667920 12.103753 14 C 4.337842 3.386833 2.477405 3.778010 11.369503 15 C 4.484949 3.304170 2.947600 4.639531 12.053960 16 C 4.470692 3.855140 3.565067 5.563274 12.892743 17 C 5.183205 4.477032 4.553476 6.595821 13.670250 18 C 5.880344 4.692817 5.039062 6.838357 13.650672 19 C 5.869870 4.233079 4.612007 6.140393 12.897806 20 C 5.192189 3.495017 3.581939 5.041719 12.115788 21 C 5.764428 4.599137 3.765502 2.377520 9.926264 22 C 6.732103 5.833497 4.842480 1.342015 8.896676 23 C 8.440707 7.954834 6.795608 2.303909 7.769473 24 C 8.856859 8.010785 6.990431 1.335829 6.853889 25 C 10.279988 9.321082 8.355264 2.435633 5.383617 26 C 11.269833 10.483372 9.437201 3.713670 4.829003 27 C 12.590141 11.707306 10.705920 4.855389 3.506361 28 C 13.002009 11.894184 11.008806 5.056401 2.591694 29 C 12.161583 10.889670 10.103463 4.214290 3.507998 30 C 10.792307 9.567175 8.752181 2.829922 4.828908 31 C 14.406529 13.246629 12.391568 6.454445 1.162050 32 H 2.151231 2.099171 3.122429 8.955270 16.433992 33 H 2.151099 3.232173 2.132615 6.573999 13.991236 34 H 4.292004 4.220823 3.696819 5.770731 13.118109 35 H 6.711782 5.591366 6.048742 7.763058 14.319377 36 H 6.271072 4.752658 4.175269 2.554825 9.726325 37 H 9.155235 8.850625 7.639350 3.340613 7.706694 38 H 11.112770 10.540641 9.409565 4.073012 5.627610 39 H 13.384568 12.610567 11.561319 5.818398 3.488867 40 H 12.663822 11.238452 10.557776 4.853401 3.490798 41 H 10.203319 8.824260 8.114988 2.468963 5.647608 42 H 4.204853 2.496855 2.051497 4.771791 11.977948 43 H 3.976946 3.229458 2.076828 4.558885 11.818925 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257510 1.548346 0.000000 15 C 4.177894 3.769863 2.560143 1.561568 0.000000 16 C 4.344750 3.973165 3.596009 2.563571 1.398167 17 C 4.845698 4.977290 4.736180 3.831992 2.395749 18 C 5.237588 5.728983 5.113324 4.359613 2.798073 19 C 5.075621 5.575950 4.447020 3.867067 2.435269 20 C 4.529581 4.650712 3.164232 2.587572 1.395662 21 C 5.668719 4.637635 2.492367 1.477787 2.424125 22 C 6.825072 5.510226 3.564103 2.565698 3.609114 23 C 8.803757 7.155600 5.615350 4.720239 5.829914 24 C 9.012414 7.591658 5.669821 4.785903 5.750661 25 C 10.377506 9.017254 6.990723 6.156733 7.027662 26 C 11.481379 9.980446 8.107651 7.287132 8.231552 27 C 12.749065 11.304307 9.344484 8.548169 9.429168 28 C 13.017473 11.747261 9.605009 8.834261 9.585780 29 C 12.061735 10.948362 8.689268 7.934572 8.580550 30 C 10.717780 9.578394 7.347662 6.561144 7.249813 31 C 14.391950 13.155558 10.978064 10.229297 10.940286 32 H 1.081787 3.132148 4.452946 5.275242 4.931293 33 H 3.148279 1.080315 2.845310 3.366099 4.164408 34 H 4.495567 3.750877 3.838010 2.795639 2.181881 35 H 6.026137 6.686833 6.188929 5.445016 3.883760 36 H 5.947971 5.246295 2.895051 2.195119 2.667062 37 H 9.627068 7.870262 6.525540 5.665562 6.792360 38 H 11.451179 9.812839 8.150186 7.331395 8.366500 39 H 13.614329 12.086501 10.224115 9.433941 10.358409 40 H 12.455945 11.492144 9.143846 8.431382 8.956565 41 H 10.017121 9.040429 6.715070 5.953639 6.519449 42 H 3.744333 3.331860 1.087827 2.177487 2.830781 43 H 4.104154 2.765269 1.092661 2.153539 3.492284 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809681 2.400192 1.385772 0.000000 20 C 2.394894 2.719787 2.366453 1.369694 0.000000 21 C 3.541363 4.670011 4.969593 4.268680 2.993034 22 C 4.481440 5.647070 6.067337 5.479526 4.284588 23 C 6.415096 7.602524 8.202244 7.777982 6.647897 24 C 6.527326 7.605129 7.972830 7.379777 6.293830 25 C 7.832993 8.820662 9.069316 8.415736 7.410289 26 C 8.945441 9.968829 10.312462 9.731030 8.717344 27 C 10.172220 11.132062 11.385175 10.759566 9.804007 28 C 10.416515 11.275337 11.357574 10.635972 9.763128 29 C 9.485389 10.280686 10.247292 9.451885 8.621101 30 C 8.160703 9.013737 9.047699 8.270390 7.369631 31 C 11.776384 12.586876 12.608304 11.867079 11.047768 32 H 5.000578 5.242027 5.486618 5.394491 5.087164 33 H 4.300766 5.449142 6.348504 6.246996 5.236282 34 H 1.083692 2.130000 3.399083 3.891888 3.398427 35 H 3.395628 2.136302 1.090364 2.177411 3.374948 36 H 3.942031 4.849400 4.837371 3.896539 2.686669 37 H 7.272480 8.466143 9.145125 8.792202 7.676619 38 H 8.983643 10.075449 10.557698 10.066791 9.009436 39 H 11.049009 12.032585 12.346884 11.765429 10.798800 40 H 9.907603 10.605625 10.431877 9.570207 8.831492 41 H 7.504004 8.289245 8.208435 7.354865 6.493243 42 H 4.066167 5.018127 5.097428 4.181100 2.926797 43 H 4.459003 5.692750 6.155124 5.497530 4.179880 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785181 2.420314 0.000000 24 C 3.524177 2.221747 1.406335 0.000000 25 C 4.803910 3.604220 2.556027 1.470536 0.000000 26 C 6.019879 4.726652 3.019100 2.506588 1.400873 27 C 7.219000 5.984500 4.403888 3.775191 2.420118 28 C 7.413965 6.329535 5.216955 4.262234 2.791924 29 C 6.472035 5.549026 4.971953 3.755124 2.420681 30 C 5.105835 4.165285 3.797465 2.476987 1.401704 31 C 8.794151 7.743633 6.621201 5.691853 4.221568 32 H 6.597226 7.805577 9.842327 10.005836 11.351626 33 H 4.647159 5.271572 6.603306 7.213154 8.658127 34 H 3.873553 4.588279 6.223302 6.566635 7.935309 35 H 6.005831 7.061389 9.143218 8.881389 9.916217 36 H 1.085375 2.089662 4.455311 3.865959 4.925983 37 H 4.831825 3.483581 1.081864 2.240862 2.943649 38 H 6.202567 4.841425 2.712798 2.746680 2.167458 39 H 8.153579 6.872707 5.057052 4.651568 3.403768 40 H 6.954624 6.192108 5.917928 4.623381 3.405000 41 H 4.477426 3.778536 4.072693 2.667574 2.149547 42 H 2.693318 3.888093 6.087831 5.899827 7.096074 43 H 2.770723 3.486289 5.205726 5.384683 6.699909 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418012 2.790931 2.408416 1.384515 0.000000 31 C 3.715432 2.449497 1.429644 2.451172 3.715217 32 H 12.487148 13.738640 13.958715 12.959210 11.629319 33 H 9.507045 10.858749 11.417720 10.729382 9.360746 34 H 8.931352 10.213033 10.598242 9.781490 8.437776 35 H 11.154173 12.180866 12.101056 10.975317 9.830791 36 H 6.252450 7.325328 7.314280 6.223402 4.923603 37 H 2.884836 4.218147 5.266995 5.308246 4.319981 38 H 1.084423 2.128841 3.384368 3.876482 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875231 40 H 3.876657 3.411232 2.158886 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300084 9.451134 9.560158 8.541024 7.253093 43 H 7.709024 8.959757 9.316948 8.507565 7.182060 31 32 33 34 35 31 C 0.000000 32 H 15.319410 0.000000 33 H 12.836423 4.164470 0.000000 34 H 11.984527 5.223747 3.852481 0.000000 35 H 13.308169 6.126493 7.329372 4.260448 0.000000 36 H 8.632007 6.781991 5.425803 4.510806 5.821526 37 H 6.598430 10.681220 7.211813 6.970693 10.070305 38 H 4.576422 12.486655 9.235825 8.839470 11.427126 39 H 2.672291 14.623072 11.574864 11.020867 13.143035 40 H 2.674147 13.303349 11.360102 10.304223 11.102493 41 H 4.593616 10.882859 8.934927 7.896150 8.979071 42 H 10.884001 4.586866 3.829268 4.541600 6.136190 43 H 10.691810 5.131900 2.758226 4.519617 7.238244 36 37 38 39 40 36 H 0.000000 37 H 5.533999 0.000000 38 H 6.607672 2.210944 0.000000 39 H 8.326290 4.658935 2.450556 0.000000 40 H 6.548029 6.333973 4.960917 4.306063 0.000000 41 H 4.115045 4.805255 4.303163 4.959301 2.478215 42 H 2.668470 7.061680 8.473546 10.384664 8.879111 43 H 3.314863 6.033503 7.671709 9.782086 9.039456 41 42 43 41 H 0.000000 42 H 6.513019 0.000000 43 H 6.669520 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167508 0.0585083 0.0553867 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6478529831 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.000077 -0.000044 0.000026 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2506. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1697 178. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2506 1725. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000127 0.000000220 0.000000299 2 9 -0.000001530 -0.000000444 0.000000646 3 9 -0.000000520 -0.000000250 -0.000000451 4 8 -0.000000561 -0.000000190 -0.000000089 5 1 -0.000000577 -0.000000147 0.000000263 6 7 -0.000001385 -0.000000651 -0.000000882 7 7 -0.000001313 -0.000000614 -0.000000772 8 7 -0.000000834 -0.000000352 -0.000000805 9 7 0.000000637 0.000000115 -0.000000268 10 7 0.000002623 0.000000792 0.000000406 11 6 -0.000001568 -0.000000366 -0.000000756 12 6 -0.000001308 -0.000000242 -0.000000420 13 6 -0.000000641 -0.000000264 -0.000000589 14 6 -0.000000538 0.000000016 0.000000038 15 6 -0.000000566 -0.000000469 0.000000303 16 6 -0.000001001 -0.000000286 0.000000267 17 6 -0.000001402 -0.000000332 0.000000368 18 6 -0.000001299 -0.000000638 0.000000205 19 6 -0.000000962 0.000000307 0.000000096 20 6 -0.000000711 -0.000000367 -0.000000090 21 6 -0.000000272 -0.000000174 0.000000006 22 6 0.000000265 0.000000258 -0.000000075 23 6 0.000000672 0.000000114 0.000000051 24 6 0.000000657 0.000000334 0.000000385 25 6 0.000001178 0.000000468 0.000000297 26 6 0.000001463 0.000000455 0.000000355 27 6 0.000001828 0.000000563 0.000000468 28 6 0.000001953 0.000000511 0.000000240 29 6 0.000001610 0.000000585 0.000000182 30 6 0.000001265 0.000000336 0.000000118 31 6 0.000002123 0.000000891 0.000000838 32 1 -0.000001770 -0.000000649 -0.000000969 33 1 -0.000001033 -0.000000397 -0.000000504 34 1 -0.000001102 -0.000000325 0.000000393 35 1 -0.000001469 -0.000000373 0.000000454 36 1 -0.000000056 -0.000000166 -0.000000246 37 1 0.000000781 0.000000226 0.000000482 38 1 0.000001414 0.000000420 0.000000432 39 1 0.000002025 0.000000664 0.000000597 40 1 0.000001668 0.000000554 0.000000217 41 1 0.000001023 0.000000327 0.000000088 42 1 -0.000000469 -0.000000270 -0.000000796 43 1 -0.000000424 -0.000000190 -0.000000781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002623 RMS 0.000000799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000079 Search for a local minimum. Step number 84 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 84 DE= 5.82D-11 DEPred=-1.11D-11 R=-5.24D+00 Trust test=-5.24D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 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 --- 0.00069 0.00263 0.00391 0.00507 0.00656 Eigenvalues --- 0.01164 0.01498 0.01575 0.01710 0.01803 Eigenvalues --- 0.01825 0.01847 0.01975 0.02073 0.02078 Eigenvalues --- 0.02099 0.02127 0.02139 0.02147 0.02182 Eigenvalues --- 0.02193 0.02200 0.02211 0.02220 0.02325 Eigenvalues --- 0.02366 0.02420 0.02486 0.02511 0.02546 Eigenvalues --- 0.02713 0.03800 0.04713 0.04950 0.05508 Eigenvalues --- 0.05702 0.06155 0.06696 0.07101 0.07370 Eigenvalues --- 0.07628 0.08495 0.09348 0.11171 0.12728 Eigenvalues --- 0.14859 0.15407 0.15781 0.15871 0.15983 Eigenvalues --- 0.15999 0.16005 0.16029 0.16069 0.16125 Eigenvalues --- 0.16170 0.16275 0.18939 0.21133 0.22072 Eigenvalues --- 0.22680 0.23005 0.23301 0.23749 0.23856 Eigenvalues --- 0.23880 0.24073 0.24256 0.24815 0.25021 Eigenvalues --- 0.25158 0.25586 0.25873 0.26363 0.26737 Eigenvalues --- 0.27590 0.28602 0.32229 0.33618 0.34337 Eigenvalues --- 0.34511 0.34759 0.34984 0.35254 0.35349 Eigenvalues --- 0.35366 0.35384 0.35451 0.35537 0.35840 Eigenvalues --- 0.35873 0.35944 0.36212 0.36712 0.40483 Eigenvalues --- 0.40623 0.40735 0.41277 0.42008 0.42524 Eigenvalues --- 0.43374 0.44294 0.44930 0.45723 0.46019 Eigenvalues --- 0.46680 0.46844 0.47094 0.47726 0.49034 Eigenvalues --- 0.50197 0.50828 0.51785 0.52493 0.52644 Eigenvalues --- 0.54037 0.54529 0.54970 0.55810 0.57368 Eigenvalues --- 0.60079 0.66292 1.26732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-6.81376298D-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: 0.27976 0.72024 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17625 -0.00000 -0.00000 0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 -0.00000 0.00000 2.65760 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 -0.00000 0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 -0.00000 0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95094 -0.00000 -0.00000 0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 -0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 -0.00000 0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 -0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 -0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 -0.00000 0.00000 2.58835 R31 2.60899 -0.00000 -0.00000 0.00000 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-0.00000 -0.00360 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 -0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.015089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200632 5.357294 7.722662 2 9 0 -0.349948 7.417925 1.469656 3 9 0 2.952305 10.149493 4.814108 4 8 0 2.729773 5.925644 5.047762 5 1 0 1.785163 5.732424 4.980054 6 7 0 5.158139 6.088298 1.631963 7 7 0 4.906008 8.150129 2.525572 8 7 0 4.745851 7.199233 3.471097 9 7 0 1.882691 7.727842 8.746254 10 7 0 -0.105263 9.146659 15.942531 11 6 0 5.151686 7.433680 1.444573 12 6 0 4.894503 5.980083 2.920962 13 6 0 4.414089 7.549011 4.828415 14 6 0 2.914240 7.317100 5.135082 15 6 0 2.014240 8.094522 4.123100 16 6 0 1.193720 7.391098 3.236075 17 6 0 0.433811 8.105562 2.322617 18 6 0 0.417200 9.501084 2.306438 19 6 0 1.256577 10.199047 3.160052 20 6 0 2.045116 9.486314 4.023927 21 6 0 2.562556 7.842265 6.470887 22 6 0 2.206075 7.121805 7.593368 23 6 0 1.769429 5.504771 9.340497 24 6 0 1.643092 6.851458 9.725531 25 6 0 1.270721 7.321068 11.068394 26 6 0 1.070034 6.427764 12.128667 27 6 0 0.716072 6.893109 13.384897 28 6 0 0.558522 8.268839 13.596108 29 6 0 0.758909 9.171492 12.542732 30 6 0 1.112120 8.695800 11.291396 31 6 0 0.192505 8.752931 14.890547 32 1 0 5.339607 7.900401 0.486909 33 1 0 4.803719 5.067506 3.491962 34 1 0 1.168350 6.308350 3.198620 35 1 0 -0.298624 9.996180 1.649650 36 1 0 2.576540 8.920317 6.595973 37 1 0 1.619118 4.621713 9.947164 38 1 0 1.191490 5.359512 11.987033 39 1 0 0.562425 6.197424 14.202301 40 1 0 0.636550 10.235982 12.710078 41 1 0 1.268515 9.385576 10.469769 42 1 0 4.668013 8.597198 4.970523 43 1 0 4.998730 6.932099 5.515090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060577 0.000000 3 F 5.655959 5.436147 0.000000 4 O 2.785337 4.951205 4.236155 0.000000 5 H 2.799149 4.441003 4.571680 0.966543 0.000000 6 N 6.810127 5.668622 5.611155 4.194175 4.765850 7 N 6.490665 5.410745 3.612729 4.005718 4.648597 8 N 5.286462 5.479120 3.704662 2.858754 3.632375 9 N 2.601600 7.617716 4.740278 4.200512 4.263269 10 N 9.340380 14.577809 11.584309 11.709328 11.636435 11 C 7.241167 5.501714 4.854553 4.595956 5.169852 12 C 5.540860 5.628316 4.973943 3.035177 3.737538 13 C 4.252021 5.830479 2.983207 2.349544 3.199099 14 C 3.323499 4.909219 2.850775 1.406344 1.951934 15 C 4.525926 3.617724 2.362279 2.463944 2.523163 16 C 5.027891 2.346032 3.632018 2.790918 2.478400 17 C 6.311507 1.347095 4.089987 4.177307 3.810500 18 C 7.048909 2.372397 3.624307 5.064250 4.818957 19 C 6.719466 3.629463 2.369356 4.898543 4.852065 20 C 5.545596 4.066800 1.373748 3.767673 3.882453 21 C 2.805889 5.803022 2.867075 2.393049 2.697842 22 C 1.769250 6.642348 4.177085 2.860973 2.989474 23 C 1.680796 8.372697 6.592483 4.418933 4.366410 24 C 2.560246 8.511907 6.059138 4.890759 4.877701 25 C 3.989369 9.735077 7.067093 6.350122 6.313186 26 C 4.673012 10.798671 8.420035 7.290135 7.217865 27 C 6.051740 11.974340 9.437330 8.631269 8.551698 28 C 6.758032 12.190169 9.294654 9.125739 9.065012 29 C 6.313458 11.265770 8.093151 8.402047 8.371050 30 C 5.006630 10.011852 6.888742 7.019510 7.004828 31 C 8.181778 13.498030 10.540470 10.550435 10.482265 32 H 8.287139 5.793928 5.429759 5.613580 6.125565 33 H 4.975827 6.014522 5.567980 2.730965 3.430483 34 H 4.736778 2.554546 4.532844 2.450272 1.971207 35 H 8.040337 2.585040 4.539365 6.106359 5.797705 36 H 3.755778 6.091030 2.197070 3.374686 3.660620 37 H 2.414052 9.141344 7.660418 5.190176 5.092488 38 H 4.382150 10.827203 8.803138 7.130238 7.041965 39 H 6.736117 12.823506 10.462722 9.411527 9.314567 40 H 7.149984 11.630207 8.229006 9.037238 9.019679 41 H 4.964121 9.353775 5.950229 6.595798 6.614334 42 H 4.915202 6.231106 2.318996 3.301506 4.064215 43 H 3.896504 6.723832 3.876964 2.525770 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350508 0.000000 9 N 8.001862 6.929332 6.025312 0.000000 10 N 15.551506 14.356904 13.522664 7.599435 0.000000 11 C 1.358385 1.319931 2.080016 8.005460 15.516462 12 C 1.320126 2.205803 1.345761 6.786729 14.303361 13 C 3.592297 2.430310 1.440389 4.667914 12.103744 14 C 4.337844 3.386830 2.477405 3.778010 11.369505 15 C 4.484953 3.304166 2.947601 4.639538 12.053972 16 C 4.470692 3.855131 3.565064 5.563286 12.892765 17 C 5.183207 4.477023 4.553474 6.595834 13.670280 18 C 5.880352 4.692814 5.039064 6.838368 13.650701 19 C 5.869881 4.233081 4.612012 6.140401 12.897826 20 C 5.192198 3.495019 3.581944 5.041723 12.115801 21 C 5.764429 4.599136 3.765502 2.377520 9.926265 22 C 6.732100 5.833493 4.842475 1.342015 8.896676 23 C 8.440697 7.954825 6.795597 2.303909 7.769471 24 C 8.856851 8.010778 6.990422 1.335829 6.853888 25 C 10.279979 9.321076 8.355255 2.435633 5.383617 26 C 11.269811 10.483352 9.437177 3.713669 4.829003 27 C 12.590121 11.707288 10.705898 4.855388 3.506361 28 C 13.002001 11.894179 11.008798 5.056401 2.591694 29 C 12.161587 10.889678 10.103468 4.214292 3.507998 30 C 10.792312 9.567184 8.752187 2.829925 4.828908 31 C 14.406521 13.246625 12.391560 6.454446 1.162050 32 H 2.151231 2.099171 3.122429 8.955268 16.433990 33 H 2.151099 3.232173 2.132615 6.573992 13.991221 34 H 4.291999 4.220810 3.696813 5.770743 13.118131 35 H 6.711790 5.591363 6.048744 7.763072 14.319411 36 H 6.271075 4.752660 4.175271 2.554825 9.726328 37 H 9.155223 8.850616 7.639340 3.340613 7.706689 38 H 11.112737 10.540609 9.409528 4.073008 5.627611 39 H 13.384540 12.610542 11.561290 5.818397 3.488867 40 H 12.663834 11.238470 10.557791 4.853405 3.490797 41 H 10.203335 8.824282 8.115009 2.468967 5.647608 42 H 4.204853 2.496857 2.051497 4.771786 11.977940 43 H 3.976944 3.229459 2.076828 4.558873 11.818907 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465218 2.516090 0.000000 14 C 4.317362 3.257512 1.548346 0.000000 15 C 4.177893 3.769868 2.560142 1.561567 0.000000 16 C 4.344743 3.973167 3.596007 2.563570 1.398167 17 C 4.845693 4.977294 4.736179 3.831992 2.395750 18 C 5.237589 5.728991 5.113324 4.359613 2.798074 19 C 5.075628 5.575959 4.447022 3.867066 2.435270 20 C 4.529586 4.650719 3.164233 2.587572 1.395662 21 C 5.668718 4.637636 2.492366 1.477787 2.424127 22 C 6.825069 5.510222 3.564098 2.565698 3.609119 23 C 8.803747 7.155588 5.615339 4.720238 5.829921 24 C 9.012407 7.591648 5.669811 4.785902 5.750669 25 C 10.377500 9.017244 6.990713 6.156733 7.027671 26 C 11.481359 9.980422 8.107625 7.287129 8.231568 27 C 12.749048 11.304284 9.344460 8.548167 9.429184 28 C 13.017467 11.747250 9.604999 8.834262 9.585791 29 C 12.061741 10.948364 8.689274 7.934576 8.580554 30 C 10.717787 9.578398 7.347670 6.561147 7.249815 31 C 14.391946 13.155547 10.978055 10.229298 10.940298 32 H 1.081787 3.132148 4.452946 5.275240 4.931292 33 H 3.148279 1.080315 2.845310 3.366103 4.164415 34 H 4.495555 3.750876 3.838006 2.795638 2.181881 35 H 6.026139 6.686841 6.188929 5.445016 3.883761 36 H 5.947974 5.246297 2.895053 2.195119 2.667062 37 H 9.627058 7.870250 6.525530 5.665562 6.792367 38 H 11.451148 9.812801 8.150146 7.331388 8.366519 39 H 13.614304 12.086470 10.224082 9.433937 10.358429 40 H 12.455960 11.492155 9.143863 8.431388 8.956566 41 H 10.017139 9.040446 6.715094 5.953645 6.519443 42 H 3.744334 3.331859 1.087827 2.177487 2.830781 43 H 4.104154 2.765266 1.092661 2.153539 3.492284 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809681 2.400192 1.385772 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541366 4.670014 4.969595 4.268680 2.993034 22 C 4.481449 5.647080 6.067345 5.479530 4.284590 23 C 6.415110 7.602541 8.202258 7.777991 6.647902 24 C 6.527341 7.605147 7.972846 7.379787 6.293836 25 C 7.833010 8.820684 9.069336 8.415749 7.410296 26 C 8.945474 9.968872 10.312501 9.731055 8.717358 27 C 10.172253 11.132104 11.385215 10.759592 9.804021 28 C 10.416535 11.275363 11.357600 10.635989 9.763138 29 C 9.485395 10.280692 10.247298 9.451890 8.621106 30 C 8.160705 9.013738 9.047700 8.270391 7.369634 31 C 11.776406 12.586905 12.608331 11.867098 11.047780 32 H 5.000569 5.242018 5.486617 5.394497 5.087169 33 H 4.300773 5.449151 6.348514 6.247006 5.236290 34 H 1.083692 2.130000 3.399083 3.891888 3.398427 35 H 3.395628 2.136302 1.090364 2.177411 3.374948 36 H 3.942033 4.849401 4.837371 3.896538 2.686668 37 H 7.272494 8.466161 9.145139 8.792211 7.676624 38 H 8.983686 10.075505 10.557749 10.066823 9.009452 39 H 11.049050 12.032640 12.346936 11.765462 10.798818 40 H 9.907600 10.605618 10.431870 9.570203 8.831493 41 H 7.503990 8.289225 8.208414 7.354852 6.493238 42 H 4.066166 5.018125 5.097428 4.181102 2.926800 43 H 4.459001 5.692748 6.155124 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524176 2.221747 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019876 4.726650 3.019099 2.506587 1.400873 27 C 7.218998 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216953 4.262233 2.791924 29 C 6.472039 5.549028 4.971951 3.755124 2.420680 30 C 5.105839 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743633 6.621199 5.691853 4.221568 32 H 6.597226 7.805574 9.842318 10.005830 11.351620 33 H 4.647160 5.271568 6.603293 7.213143 8.658114 34 H 3.873556 4.588288 6.223318 6.566651 7.935327 35 H 6.005833 7.061397 9.143234 8.881407 9.916240 36 H 1.085375 2.089662 4.455311 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943646 38 H 6.202560 4.841421 2.712797 2.746678 2.167458 39 H 8.153576 6.872705 5.057051 4.651567 3.403768 40 H 6.954630 6.192110 5.917926 4.623381 3.405000 41 H 4.477433 3.778540 4.072691 2.667574 2.149547 42 H 2.693318 3.888089 6.087821 5.899818 7.096065 43 H 2.770721 3.486280 5.205708 5.384666 6.699891 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418012 2.790931 2.408416 1.384515 0.000000 31 C 3.715432 2.449498 1.429645 2.451172 3.715218 32 H 12.487131 13.738625 13.958712 12.959218 11.629327 33 H 9.507017 10.858722 11.417706 10.729381 9.360748 34 H 8.931387 10.213067 10.598263 9.781495 8.437778 35 H 11.154220 12.180915 12.101086 10.975323 9.830791 36 H 6.252446 7.325326 7.314282 6.223408 4.923609 37 H 2.884834 4.218144 5.266990 5.308241 4.319976 38 H 1.084423 2.128841 3.384369 3.876482 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158886 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300056 9.451108 9.560150 8.541033 7.253105 43 H 7.708983 8.959718 9.316930 8.507568 7.182068 31 32 33 34 35 31 C 0.000000 32 H 15.319407 0.000000 33 H 12.836408 4.164470 0.000000 34 H 11.984548 5.223733 3.852486 0.000000 35 H 13.308202 6.126492 7.329382 4.260448 0.000000 36 H 8.632010 6.781993 5.425806 4.510807 5.821526 37 H 6.598425 10.681211 7.211799 6.970709 10.070322 38 H 4.576423 12.486627 9.235784 8.839516 11.427188 39 H 2.672291 14.623050 11.574829 11.020910 13.143098 40 H 2.674147 13.303366 11.360110 10.304219 11.102483 41 H 4.593616 10.882878 8.934942 7.896136 8.979046 42 H 10.883992 4.586868 3.829267 4.541597 6.136190 43 H 10.691792 5.131901 2.758221 4.519613 7.238244 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607664 2.210945 0.000000 39 H 8.326286 4.658933 2.450557 0.000000 40 H 6.548039 6.333968 4.960918 4.306063 0.000000 41 H 4.115056 4.805250 4.303163 4.959302 2.478216 42 H 2.668474 7.061671 8.473502 10.384628 8.879134 43 H 3.314864 6.033486 7.671647 9.782035 9.039475 41 42 43 41 H 0.000000 42 H 6.513051 0.000000 43 H 6.669550 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167512 0.0585083 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6476432575 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= -0.000056 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2331. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 3.60D-15 for 1951 1834. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000151 0.000000149 0.000000239 2 9 -0.000001553 -0.000000440 0.000000680 3 9 -0.000000525 -0.000000198 -0.000000423 4 8 -0.000000613 -0.000000145 -0.000000022 5 1 -0.000000553 -0.000000164 0.000000255 6 7 -0.000001501 -0.000000584 -0.000000779 7 7 -0.000001228 -0.000000520 -0.000000753 8 7 -0.000000961 -0.000000325 -0.000000752 9 7 0.000000554 0.000000103 -0.000000038 10 7 0.000002592 0.000000809 0.000000441 11 6 -0.000001536 -0.000000493 -0.000000802 12 6 -0.000001186 -0.000000346 -0.000000541 13 6 -0.000000552 -0.000000226 -0.000000646 14 6 -0.000000560 -0.000000154 -0.000000032 15 6 -0.000000706 -0.000000271 0.000000063 16 6 -0.000000995 -0.000000314 0.000000321 17 6 -0.000001320 -0.000000383 0.000000415 18 6 -0.000001324 -0.000000508 0.000000244 19 6 -0.000000948 0.000000153 0.000000063 20 6 -0.000000712 -0.000000454 -0.000000095 21 6 -0.000000184 -0.000000096 0.000000020 22 6 0.000000231 0.000000132 -0.000000109 23 6 0.000000664 0.000000158 0.000000174 24 6 0.000000767 0.000000364 0.000000205 25 6 0.000001147 0.000000400 0.000000305 26 6 0.000001440 0.000000468 0.000000389 27 6 0.000001817 0.000000477 0.000000443 28 6 0.000001921 0.000000566 0.000000302 29 6 0.000001643 0.000000589 0.000000142 30 6 0.000001262 0.000000389 0.000000171 31 6 0.000002187 0.000000842 0.000000734 32 1 -0.000001788 -0.000000634 -0.000000933 33 1 -0.000001021 -0.000000372 -0.000000528 34 1 -0.000001075 -0.000000294 0.000000386 35 1 -0.000001423 -0.000000370 0.000000459 36 1 -0.000000049 -0.000000132 -0.000000248 37 1 0.000000776 0.000000259 0.000000428 38 1 0.000001375 0.000000463 0.000000469 39 1 0.000002011 0.000000668 0.000000591 40 1 0.000001684 0.000000554 0.000000218 41 1 0.000001036 0.000000321 0.000000107 42 1 -0.000000523 -0.000000265 -0.000000799 43 1 -0.000000419 -0.000000176 -0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002592 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000046 Search for a local minimum. Step number 85 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 85 DE= -5.23D-11 DEPred=-3.02D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 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 --- 0.00062 0.00271 0.00398 0.00510 0.00672 Eigenvalues --- 0.01166 0.01504 0.01577 0.01712 0.01803 Eigenvalues --- 0.01831 0.01853 0.01956 0.02068 0.02077 Eigenvalues --- 0.02097 0.02127 0.02139 0.02146 0.02182 Eigenvalues --- 0.02193 0.02200 0.02211 0.02220 0.02320 Eigenvalues --- 0.02365 0.02421 0.02483 0.02511 0.02541 Eigenvalues --- 0.02721 0.03800 0.04706 0.04953 0.05502 Eigenvalues --- 0.05724 0.06178 0.06692 0.07112 0.07368 Eigenvalues --- 0.07643 0.08495 0.09343 0.11302 0.12737 Eigenvalues --- 0.14987 0.15417 0.15795 0.15872 0.15986 Eigenvalues --- 0.15999 0.16005 0.16031 0.16070 0.16127 Eigenvalues --- 0.16178 0.16277 0.18989 0.21086 0.22075 Eigenvalues --- 0.22688 0.23004 0.23345 0.23743 0.23842 Eigenvalues --- 0.23863 0.24076 0.24271 0.24832 0.25021 Eigenvalues --- 0.25160 0.25591 0.25874 0.26394 0.26752 Eigenvalues --- 0.27614 0.28624 0.32223 0.33794 0.34344 Eigenvalues --- 0.34513 0.34755 0.34986 0.35255 0.35350 Eigenvalues --- 0.35367 0.35388 0.35451 0.35539 0.35840 Eigenvalues --- 0.35881 0.35961 0.36224 0.36717 0.40497 Eigenvalues --- 0.40595 0.40900 0.41266 0.42020 0.42524 Eigenvalues --- 0.43364 0.44458 0.44958 0.45717 0.46028 Eigenvalues --- 0.46680 0.46825 0.47080 0.47731 0.49120 Eigenvalues --- 0.50226 0.51069 0.51755 0.52527 0.52664 Eigenvalues --- 0.54014 0.54507 0.54952 0.55813 0.57395 Eigenvalues --- 0.60083 0.66376 1.26776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.61523137D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.23018224D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 -0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 -0.00000 0.00000 -0.00000 -0.00000 2.25318 A8 1.95706 0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 -0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93411 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 -0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 0.00000 0.00000 0.00001 0.00001 1.84597 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07060 -0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08491 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15435 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 -0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 -0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 -0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 -0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 -0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00000 -0.00000 3.13751 D5 -2.86446 0.00000 0.00000 -0.00000 -0.00000 -2.86446 D6 -0.76025 -0.00000 0.00000 -0.00001 -0.00001 -0.76025 D7 1.31340 0.00000 0.00000 -0.00000 -0.00000 1.31340 D8 0.00213 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0.00912 D27 -3.08017 0.00000 0.00000 0.00000 0.00000 -3.08017 D28 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D29 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D30 1.14861 -0.00000 0.00000 -0.00000 -0.00000 1.14861 D31 -0.97064 0.00000 0.00000 0.00000 0.00000 -0.97064 D32 -3.01504 -0.00000 0.00000 -0.00000 -0.00000 -3.01505 D33 -3.04476 -0.00000 0.00000 -0.00000 -0.00000 -3.04476 D34 1.11917 0.00000 0.00000 0.00000 0.00000 1.11917 D35 -0.92523 -0.00000 0.00000 -0.00000 -0.00000 -0.92523 D36 -0.95396 -0.00000 0.00000 -0.00000 -0.00000 -0.95396 D37 -3.07321 0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16557 0.00000 0.00000 -0.00000 -0.00000 1.16557 D39 -0.04179 -0.00000 0.00000 -0.00001 -0.00001 -0.04179 D40 -3.12766 0.00000 0.00000 -0.00000 -0.00000 -3.12766 D41 2.00512 -0.00000 0.00000 -0.00001 -0.00001 2.00511 D42 -1.08076 -0.00000 0.00000 -0.00001 -0.00001 -1.08076 D43 -2.17968 -0.00000 0.00000 -0.00001 -0.00001 -2.17969 D44 1.01763 -0.00000 0.00000 -0.00001 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0.00000 0.00005 0.00005 0.05904 D82 -3.08179 0.00000 0.00000 0.00005 0.00005 -3.08174 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13673 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00360 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.182086D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200605 5.357297 7.722657 2 9 0 -0.349916 7.417948 1.469608 3 9 0 2.952298 10.149496 4.814114 4 8 0 2.729742 5.925648 5.047759 5 1 0 1.785131 5.732435 4.980046 6 7 0 5.158142 6.088281 1.631983 7 7 0 4.906017 8.150115 2.525588 8 7 0 4.745844 7.199222 3.471113 9 7 0 1.882674 7.727845 8.746253 10 7 0 -0.105229 9.146647 15.942549 11 6 0 5.151701 7.433663 1.444592 12 6 0 4.894493 5.980070 2.920980 13 6 0 4.414072 7.549003 4.828426 14 6 0 2.914218 7.317103 5.135081 15 6 0 2.014235 8.094530 4.123089 16 6 0 1.193725 7.391111 3.236050 17 6 0 0.433832 8.105580 2.322583 18 6 0 0.417228 9.501102 2.306405 19 6 0 1.256596 10.199061 3.160033 20 6 0 2.045118 9.486322 4.023918 21 6 0 2.562530 7.842269 6.470885 22 6 0 2.206051 7.121809 7.593365 23 6 0 1.769413 5.504774 9.340494 24 6 0 1.643081 6.851461 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070099 6.427765 12.128684 27 6 0 0.716145 6.893108 13.384918 28 6 0 0.558539 8.268832 13.596119 29 6 0 0.758861 9.171484 12.542728 30 6 0 1.112064 8.695795 11.291389 31 6 0 0.192532 8.752921 14.890562 32 1 0 5.339634 7.900381 0.486930 33 1 0 4.803696 5.067494 3.491980 34 1 0 1.168353 6.308363 3.198593 35 1 0 -0.298582 9.996202 1.649605 36 1 0 2.576515 8.920321 6.595971 37 1 0 1.619100 4.621716 9.947162 38 1 0 1.191603 5.359518 11.987059 39 1 0 0.562550 6.197424 14.202333 40 1 0 0.636459 10.235970 12.710067 41 1 0 1.268410 9.385569 10.469752 42 1 0 4.668002 8.597188 4.970536 43 1 0 4.998703 6.932088 5.515107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060599 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799153 4.441009 4.571678 0.966543 0.000000 6 N 6.810115 5.668605 5.611165 4.194175 4.765853 7 N 6.490656 5.410730 3.612740 4.005718 4.648599 8 N 5.286450 5.479108 3.704670 2.858753 3.632377 9 N 2.601601 7.617746 4.740275 4.200511 4.263272 10 N 9.340379 14.577870 11.584310 11.709327 11.636442 11 C 7.241157 5.501696 4.854565 4.595955 5.169855 12 C 5.540846 5.628303 4.973951 3.035177 3.737540 13 C 4.252009 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617725 2.362279 2.463943 2.523165 16 C 5.027907 2.346032 3.632018 2.790917 2.478405 17 C 6.311525 1.347095 4.089987 4.177306 3.810504 18 C 7.048925 2.372398 3.624307 5.064249 4.818960 19 C 6.719477 3.629463 2.369356 4.898543 4.852066 20 C 5.545601 4.066800 1.373748 3.767672 3.882453 21 C 2.805888 5.803030 2.867072 2.393048 2.697842 22 C 1.769251 6.642369 4.177081 2.860971 2.989476 23 C 1.680796 8.372732 6.592479 4.418930 4.366416 24 C 2.560246 8.511945 6.059134 4.890757 4.877706 25 C 3.989369 9.735122 7.067091 6.350120 6.313192 26 C 4.673010 10.798741 8.420029 7.290133 7.217879 27 C 6.051738 11.974413 9.437326 8.631267 8.551711 28 C 6.758031 12.190224 9.294654 9.125738 9.065018 29 C 6.313457 11.265801 8.093155 8.402046 8.371048 30 C 5.006630 10.011876 6.888744 7.019509 7.004825 31 C 8.181777 13.498089 10.540471 10.550434 10.482272 32 H 8.287130 5.793909 5.429772 5.613580 6.125568 33 H 4.975811 6.014511 5.567985 2.730964 3.430484 34 H 4.736795 2.554547 4.532843 2.450269 1.971214 35 H 8.040357 2.585040 4.539366 6.106358 5.797708 36 H 3.755778 6.091036 2.197065 3.374685 3.660617 37 H 2.414053 9.141382 7.660415 5.190175 5.092495 38 H 4.382147 10.827289 8.803129 7.130235 7.041986 39 H 6.736115 12.823594 10.462716 9.411525 9.314585 40 H 7.149983 11.630224 8.229013 9.037238 9.019673 41 H 4.964121 9.353775 5.950235 6.595798 6.614322 42 H 4.915192 6.231100 2.319001 3.301506 4.064215 43 H 3.896485 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025304 0.000000 10 N 15.551494 14.356897 13.522651 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205803 1.345761 6.786720 14.303345 13 C 3.592297 2.430310 1.440389 4.667904 12.103730 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484952 3.304165 2.947599 4.639549 12.053992 16 C 4.470682 3.855121 3.565056 5.563306 12.892801 17 C 5.183196 4.477012 4.553466 6.595860 13.670329 18 C 5.880345 4.692807 5.039059 6.838393 13.650752 19 C 5.869881 4.233081 4.612012 6.140419 12.897863 20 C 5.192201 3.495023 3.581946 5.041733 12.115822 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833488 4.842468 1.342015 8.896677 23 C 8.440682 7.954814 6.795582 2.303909 7.769469 24 C 8.856839 8.010769 6.990409 1.335829 6.853888 25 C 10.279967 9.321067 8.355242 2.435634 5.383617 26 C 11.269786 10.483330 9.437150 3.713668 4.829004 27 C 12.590098 11.707269 10.705873 4.855388 3.506362 28 C 13.001988 11.894171 11.008785 5.056402 2.591694 29 C 12.161586 10.889683 10.103468 4.214294 3.507998 30 C 10.792312 9.567189 8.752189 2.829927 4.828909 31 C 14.406509 13.246618 12.391547 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573981 13.991201 34 H 4.291983 4.220796 3.696801 5.770764 13.118166 35 H 6.711780 5.591354 6.048737 7.763101 14.319476 36 H 6.271078 4.752663 4.175273 2.554825 9.726331 37 H 9.155208 8.850604 7.639325 3.340612 7.706684 38 H 11.112701 10.540576 9.409489 4.073006 5.627612 39 H 13.384509 12.610515 11.561256 5.818396 3.488867 40 H 12.663841 11.238484 10.557801 4.853407 3.490798 41 H 10.203346 8.824300 8.115024 2.468971 5.647608 42 H 4.204853 2.496857 2.051497 4.771776 11.977926 43 H 3.976944 3.229459 2.076827 4.558856 11.818880 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177892 3.769866 2.560141 1.561567 0.000000 16 C 4.344733 3.973158 3.596001 2.563570 1.398167 17 C 4.845681 4.977285 4.736174 3.831991 2.395750 18 C 5.237581 5.728985 5.113321 4.359612 2.798074 19 C 5.075628 5.575959 4.447021 3.867067 2.435270 20 C 4.529590 4.650721 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825064 5.510214 3.564090 2.565697 3.609127 23 C 8.803735 7.155571 5.615324 4.720235 5.829932 24 C 9.012398 7.591634 5.669796 4.785900 5.750681 25 C 10.377491 9.017229 6.990698 6.156732 7.027686 26 C 11.481338 9.980393 8.107595 7.287125 8.231589 27 C 12.749029 11.304257 9.344432 8.548164 9.429207 28 C 13.017459 11.747235 9.604985 8.834262 9.585809 29 C 12.061745 10.948361 8.689273 7.934578 8.580567 30 C 10.717791 9.578396 7.347672 6.561150 7.249825 31 C 14.391938 13.155532 10.978041 10.229299 10.940318 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845309 3.366103 4.164414 34 H 4.495540 3.750861 3.837999 2.795637 2.181880 35 H 6.026128 6.686833 6.188926 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627045 7.870232 6.525514 5.665560 6.792378 38 H 11.451116 9.812760 8.150103 7.331381 8.366543 39 H 13.614277 12.086435 10.224046 9.433933 10.358454 40 H 12.455972 11.492161 9.143873 8.431393 8.956574 41 H 10.017155 9.040457 6.715111 5.953650 6.519446 42 H 3.744334 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670021 4.969602 4.268685 2.993037 22 C 4.481464 5.647097 6.067361 5.479542 4.284597 23 C 6.415132 7.602569 8.202284 7.778009 6.647911 24 C 6.527366 7.605178 7.972876 7.379808 6.293847 25 C 7.833039 8.820721 9.069373 8.415776 7.410311 26 C 8.945516 9.968928 10.312557 9.731093 8.717377 27 C 10.172296 11.132163 11.385273 10.759633 9.804043 28 C 10.416568 11.275408 11.357646 10.636022 9.763157 29 C 9.485415 10.280719 10.247326 9.451911 8.621120 30 C 8.160720 9.013759 9.047722 8.270408 7.369644 31 C 11.776440 12.586952 12.608381 11.867133 11.047800 32 H 5.000558 5.242006 5.486609 5.394498 5.087173 33 H 4.300766 5.449144 6.348510 6.247007 5.236292 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686670 37 H 7.272518 8.466190 9.145167 8.792230 7.676634 38 H 8.983737 10.075573 10.557814 10.066866 9.009473 39 H 11.049101 12.032710 12.347005 11.765509 10.798842 40 H 9.907611 10.605633 10.431888 9.570219 8.831505 41 H 7.503991 8.289225 8.208416 7.354856 6.493242 42 H 4.066160 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470535 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403885 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805571 9.842308 10.005823 11.351614 33 H 4.647157 5.271558 6.603273 7.213125 8.658095 34 H 3.873563 4.588303 6.223342 6.566676 7.935356 35 H 6.005842 7.061417 9.143266 8.881444 9.916285 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240861 2.943643 38 H 6.202554 4.841418 2.712797 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477439 3.778543 4.072690 2.667574 2.149546 42 H 2.693317 3.888081 6.087806 5.899804 7.096050 43 H 2.770717 3.486266 5.205682 5.384641 6.699865 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487113 13.738608 13.958706 12.959223 11.629333 33 H 9.506984 10.858691 11.417686 10.729374 9.360743 34 H 8.931430 10.213111 10.598295 9.781514 8.437793 35 H 11.154288 12.180987 12.101144 10.975358 9.830818 36 H 6.252443 7.325324 7.314284 6.223414 4.923615 37 H 2.884832 4.218141 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300024 9.451079 9.560135 8.541036 7.253110 43 H 7.708935 8.959673 9.316903 8.507562 7.182065 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836389 4.164470 0.000000 34 H 11.984582 5.223718 3.852473 0.000000 35 H 13.308264 6.126480 7.329376 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821533 37 H 6.598421 10.681199 7.211778 6.970734 10.070356 38 H 4.576424 12.486598 9.235738 8.839569 11.427268 39 H 2.672291 14.623027 11.574789 11.020962 13.143183 40 H 2.674147 13.303380 11.360112 10.304229 11.102505 41 H 4.593617 10.882894 8.934950 7.896136 8.979050 42 H 10.883979 4.586868 3.829267 4.541590 6.136186 43 H 10.691766 5.131900 2.758221 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607657 2.210947 0.000000 39 H 8.326283 4.658931 2.450558 0.000000 40 H 6.548047 6.333962 4.960918 4.306063 0.000000 41 H 4.115067 4.805245 4.303163 4.959302 2.478216 42 H 2.668477 7.061656 8.473456 10.384589 8.879149 43 H 3.314864 6.033460 7.671580 9.781977 9.039483 41 42 43 41 H 0.000000 42 H 6.513075 0.000000 43 H 6.669569 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473812926 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2021. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3020 2923. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2521 1379. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000188 0.000000068 0.000000164 2 9 -0.000001536 -0.000000402 0.000000718 3 9 -0.000000555 -0.000000207 -0.000000465 4 8 -0.000000568 -0.000000167 -0.000000003 5 1 -0.000000601 -0.000000168 0.000000263 6 7 -0.000001515 -0.000000493 -0.000000719 7 7 -0.000001199 -0.000000480 -0.000000799 8 7 -0.000000999 -0.000000333 -0.000000696 9 7 0.000000514 0.000000148 0.000000052 10 7 0.000002579 0.000000821 0.000000469 11 6 -0.000001543 -0.000000552 -0.000000857 12 6 -0.000001161 -0.000000417 -0.000000595 13 6 -0.000000573 -0.000000245 -0.000000649 14 6 -0.000000493 -0.000000171 -0.000000133 15 6 -0.000000793 -0.000000226 -0.000000043 16 6 -0.000001025 -0.000000289 0.000000309 17 6 -0.000001258 -0.000000376 0.000000458 18 6 -0.000001268 -0.000000389 0.000000307 19 6 -0.000001006 -0.000000176 -0.000000003 20 6 -0.000000691 -0.000000308 -0.000000060 21 6 -0.000000092 -0.000000019 -0.000000194 22 6 0.000000149 0.000000019 0.000000073 23 6 0.000000646 0.000000203 0.000000278 24 6 0.000000803 0.000000285 0.000000216 25 6 0.000001145 0.000000389 0.000000267 26 6 0.000001423 0.000000491 0.000000435 27 6 0.000001797 0.000000566 0.000000450 28 6 0.000001902 0.000000599 0.000000353 29 6 0.000001634 0.000000514 0.000000238 30 6 0.000001255 0.000000407 0.000000209 31 6 0.000002256 0.000000759 0.000000519 32 1 -0.000001796 -0.000000634 -0.000000914 33 1 -0.000001022 -0.000000368 -0.000000533 34 1 -0.000001076 -0.000000282 0.000000374 35 1 -0.000001406 -0.000000376 0.000000491 36 1 -0.000000051 -0.000000048 -0.000000228 37 1 0.000000764 0.000000271 0.000000399 38 1 0.000001348 0.000000468 0.000000480 39 1 0.000002007 0.000000671 0.000000573 40 1 0.000001694 0.000000543 0.000000210 41 1 0.000001046 0.000000327 0.000000106 42 1 -0.000000526 -0.000000233 -0.000000788 43 1 -0.000000399 -0.000000190 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002579 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000017 Search for a local minimum. Step number 86 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 86 DE= -2.27D-12 DEPred=-5.18D-12 R= 4.39D-01 Trust test= 4.39D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 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 --- 0.00064 0.00275 0.00396 0.00510 0.00656 Eigenvalues --- 0.01170 0.01509 0.01579 0.01711 0.01802 Eigenvalues --- 0.01827 0.01861 0.01956 0.02069 0.02077 Eigenvalues --- 0.02099 0.02129 0.02139 0.02146 0.02182 Eigenvalues --- 0.02193 0.02201 0.02211 0.02220 0.02326 Eigenvalues --- 0.02366 0.02422 0.02483 0.02511 0.02542 Eigenvalues --- 0.02728 0.03806 0.04709 0.04949 0.05505 Eigenvalues --- 0.05728 0.06160 0.06690 0.07102 0.07373 Eigenvalues --- 0.07646 0.08495 0.09346 0.11285 0.12735 Eigenvalues --- 0.14951 0.15417 0.15785 0.15876 0.15991 Eigenvalues --- 0.15999 0.16006 0.16034 0.16071 0.16132 Eigenvalues --- 0.16176 0.16276 0.18949 0.21126 0.22076 Eigenvalues --- 0.22691 0.23008 0.23336 0.23749 0.23835 Eigenvalues --- 0.23871 0.24079 0.24259 0.24829 0.25024 Eigenvalues --- 0.25156 0.25593 0.25875 0.26429 0.26744 Eigenvalues --- 0.27608 0.28616 0.32224 0.33722 0.34346 Eigenvalues --- 0.34535 0.34751 0.34988 0.35254 0.35349 Eigenvalues --- 0.35368 0.35391 0.35451 0.35537 0.35834 Eigenvalues --- 0.35878 0.35949 0.36194 0.36731 0.40499 Eigenvalues --- 0.40625 0.40915 0.41252 0.42025 0.42525 Eigenvalues --- 0.43363 0.44401 0.44924 0.45710 0.46032 Eigenvalues --- 0.46681 0.46832 0.47075 0.47749 0.49095 Eigenvalues --- 0.50228 0.50976 0.51765 0.52511 0.52660 Eigenvalues --- 0.54038 0.54510 0.54933 0.55823 0.57410 Eigenvalues --- 0.60079 0.66320 1.26794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.41071622D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.35856471D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 -0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 -0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 -0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 -0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 -0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 -0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 -0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00000 0.00000 3.13751 D5 -2.86446 0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 0.00001 0.00001 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D9 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00502 -0.00000 0.00000 0.00000 0.00000 -0.00502 D11 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10797 0.00000 0.00000 0.00000 0.00000 -3.10797 D14 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D15 -3.13258 -0.00000 0.00000 -0.00000 -0.00000 -3.13258 D16 0.00642 -0.00000 0.00000 -0.00000 -0.00000 0.00642 D17 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 D18 3.10576 -0.00000 0.00000 -0.00000 -0.00000 3.10576 D19 -0.03724 -0.00000 0.00000 -0.00000 -0.00000 -0.03724 D20 1.78166 -0.00000 0.00000 0.00000 0.00000 1.78166 D21 -0.33354 0.00000 0.00000 0.00000 0.00000 -0.33354 D22 -2.41290 0.00000 0.00000 0.00000 0.00000 -2.41290 D23 -1.31351 -0.00000 0.00000 0.00000 0.00000 -1.31351 D24 2.85448 0.00000 0.00000 0.00000 0.00000 2.85448 D25 0.77512 0.00000 0.00000 0.00000 0.00000 0.77512 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08017 -0.00000 0.00000 -0.00000 -0.00000 -3.08017 D28 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D29 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D30 1.14861 0.00000 0.00000 0.00000 0.00000 1.14861 D31 -0.97064 0.00000 0.00000 0.00000 0.00000 -0.97064 D32 -3.01505 0.00000 0.00000 0.00000 0.00000 -3.01504 D33 -3.04476 -0.00000 0.00000 0.00000 0.00000 -3.04476 D34 1.11917 -0.00000 0.00000 0.00000 0.00000 1.11917 D35 -0.92523 0.00000 0.00000 0.00000 0.00000 -0.92523 D36 -0.95396 -0.00000 0.00000 0.00000 0.00000 -0.95396 D37 -3.07321 -0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16557 0.00000 0.00000 0.00000 0.00000 1.16557 D39 -0.04179 -0.00000 0.00000 0.00000 0.00000 -0.04179 D40 -3.12766 -0.00000 0.00000 0.00000 0.00000 -3.12766 D41 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17969 0.00000 0.00000 0.00000 0.00000 -2.17968 D44 1.01763 0.00000 0.00000 0.00000 0.00000 1.01763 D45 0.10065 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0.00000 -0.00000 -0.00000 -3.10807 D64 0.08496 -0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08437 0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 -0.00000 0.00000 -0.00000 -0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 -0.00000 -0.00000 3.05114 D69 3.06302 0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08269 0.00000 0.00000 0.00001 0.00001 0.08270 D72 -3.11815 0.00000 0.00000 0.00001 0.00001 -3.11814 D73 -3.06582 -0.00000 0.00000 0.00000 0.00000 -3.06582 D74 0.01652 0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D76 3.13500 -0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13213 0.00000 0.00000 -0.00000 -0.00000 -3.13213 D78 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D79 -3.09282 -0.00000 0.00000 -0.00005 -0.00005 -3.09287 D80 0.04958 -0.00000 0.00000 -0.00005 -0.00005 0.04953 D81 0.05904 -0.00000 0.00000 -0.00005 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D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.707950D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200629 5.357294 7.722662 2 9 0 -0.349936 7.417924 1.469641 3 9 0 2.952297 10.149493 4.814111 4 8 0 2.729766 5.925645 5.047763 5 1 0 1.785157 5.732424 4.980052 6 7 0 5.158137 6.088299 1.631966 7 7 0 4.906011 8.150130 2.525578 8 7 0 4.745848 7.199234 3.471101 9 7 0 1.882687 7.727842 8.746254 10 7 0 -0.105254 9.146658 15.942536 11 6 0 5.151690 7.433682 1.444579 12 6 0 4.894498 5.980084 2.920965 13 6 0 4.414084 7.549011 4.828418 14 6 0 2.914233 7.317101 5.135083 15 6 0 2.014237 8.094522 4.123097 16 6 0 1.193722 7.391097 3.236068 17 6 0 0.433817 8.105561 2.322607 18 6 0 0.417206 9.501084 2.306427 19 6 0 1.256579 10.199048 3.160045 20 6 0 2.045113 9.486314 4.023925 21 6 0 2.562549 7.842266 6.470887 22 6 0 2.206070 7.121805 7.593368 23 6 0 1.769429 5.504771 9.340498 24 6 0 1.643091 6.851458 9.725532 25 6 0 1.270722 7.321067 11.068396 26 6 0 1.070040 6.427763 12.128670 27 6 0 0.716079 6.893109 13.384901 28 6 0 0.558527 8.268838 13.596112 29 6 0 0.758909 9.171491 12.542734 30 6 0 1.112118 8.695800 11.291397 31 6 0 0.192512 8.752930 14.890551 32 1 0 5.339615 7.900403 0.486916 33 1 0 4.803709 5.067506 3.491963 34 1 0 1.168354 6.308349 3.198612 35 1 0 -0.298612 9.996179 1.649633 36 1 0 2.576532 8.920318 6.595973 37 1 0 1.619120 4.621713 9.947165 38 1 0 1.191498 5.359512 11.987036 39 1 0 0.562436 6.197423 14.202306 40 1 0 0.636548 10.235981 12.710080 41 1 0 1.268510 9.385575 10.469770 42 1 0 4.668007 8.597197 4.970527 43 1 0 4.998723 6.932099 5.515094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060585 0.000000 3 F 5.655957 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799151 4.441004 4.571679 0.966543 0.000000 6 N 6.810125 5.668609 5.611156 4.194176 4.765850 7 N 6.490663 5.410740 3.612732 4.005720 4.648600 8 N 5.286459 5.479113 3.704663 2.858755 3.632376 9 N 2.601600 7.617727 4.740275 4.200511 4.263271 10 N 9.340380 14.577829 11.584306 11.709327 11.636438 11 C 7.241166 5.501705 4.854556 4.595958 5.169855 12 C 5.540857 5.628305 4.973944 3.035177 3.737537 13 C 4.252018 5.830476 2.983209 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525928 3.617724 2.362279 2.463943 2.523164 16 C 5.027896 2.346032 3.632018 2.790917 2.478401 17 C 6.311513 1.347095 4.089987 4.177307 3.810500 18 C 7.048914 2.372398 3.624307 5.064249 4.818958 19 C 6.719470 3.629464 2.369356 4.898544 4.852066 20 C 5.545597 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803025 2.867073 2.393048 2.697843 22 C 1.769250 6.642356 4.177082 2.860972 2.989476 23 C 1.680796 8.372709 6.592480 4.418931 4.366412 24 C 2.560247 8.511920 6.059134 4.890758 4.877704 25 C 3.989369 9.735092 7.067090 6.350121 6.313189 26 C 4.673012 10.798688 8.420032 7.290134 7.217868 27 C 6.051740 11.974357 9.437327 8.631268 8.551701 28 C 6.758032 12.190187 9.294651 9.125738 9.065015 29 C 6.313458 11.265785 8.093148 8.402046 8.371052 30 C 5.006630 10.011866 6.888739 7.019509 7.004830 31 C 8.181779 13.498049 10.540467 10.550435 10.482268 32 H 8.287138 5.793921 5.429762 5.613583 6.125568 33 H 4.975823 6.014508 5.567980 2.730963 3.430479 34 H 4.736784 2.554546 4.532844 2.450271 1.971209 35 H 8.040345 2.585040 4.539365 6.106359 5.797706 36 H 3.755778 6.091033 2.197067 3.374685 3.660620 37 H 2.414052 9.141357 7.660415 5.190175 5.092491 38 H 4.382150 10.827220 8.803135 7.130238 7.041969 39 H 6.736117 12.823525 10.462719 9.411527 9.314571 40 H 7.149984 11.630222 8.229003 9.037237 9.019681 41 H 4.964121 9.353787 5.950226 6.595798 6.614335 42 H 4.915199 6.231103 2.318998 3.301506 4.064215 43 H 3.896499 6.723829 3.876966 2.525770 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001860 6.929331 6.025310 0.000000 10 N 15.551503 14.356901 13.522660 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005459 15.516459 12 C 1.320126 2.205803 1.345761 6.786727 14.303357 13 C 3.592297 2.430310 1.440389 4.667911 12.103740 14 C 4.337843 3.386832 2.477406 3.778009 11.369504 15 C 4.484950 3.304166 2.947598 4.639541 12.053977 16 C 4.470684 3.855129 3.565059 5.563292 12.892776 17 C 5.183197 4.477019 4.553468 6.595843 13.670295 18 C 5.880342 4.692810 5.039059 6.838377 13.650717 19 C 5.869875 4.233080 4.612010 6.140407 12.897836 20 C 5.192195 3.495020 3.581943 5.041726 12.115806 21 C 5.764428 4.599137 3.765501 2.377520 9.926265 22 C 6.732098 5.833492 4.842473 1.342015 8.896677 23 C 8.440694 7.954823 6.795594 2.303909 7.769471 24 C 8.856849 8.010776 6.990419 1.335829 6.853889 25 C 10.279977 9.321073 8.355252 2.435633 5.383617 26 C 11.269808 10.483348 9.437173 3.713669 4.829004 27 C 12.590118 11.707285 10.705894 4.855388 3.506361 28 C 13.001998 11.894176 11.008794 5.056401 2.591694 29 C 12.161584 10.889676 10.103465 4.214292 3.507998 30 C 10.792310 9.567182 8.752185 2.829925 4.828909 31 C 14.406518 13.246622 12.391556 6.454446 1.162050 32 H 2.151231 2.099171 3.122429 8.955266 16.433988 33 H 2.151099 3.232173 2.132615 6.573989 13.991218 34 H 4.291990 4.220807 3.696807 5.770750 13.118142 35 H 6.711778 5.591358 6.048738 7.763083 14.319432 36 H 6.271075 4.752660 4.175271 2.554824 9.726327 37 H 9.155221 8.850613 7.639336 3.340613 7.706689 38 H 11.112733 10.540605 9.409524 4.073008 5.627612 39 H 13.384536 12.610538 11.561285 5.818397 3.488867 40 H 12.663832 11.238468 10.557789 4.853405 3.490798 41 H 10.203333 8.824280 8.115007 2.468967 5.647608 42 H 4.204853 2.496856 2.051497 4.771782 11.977934 43 H 3.976945 3.229458 2.076828 4.558869 11.818901 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257511 1.548347 0.000000 15 C 4.177892 3.769864 2.560141 1.561567 0.000000 16 C 4.344739 3.973158 3.596004 2.563570 1.398167 17 C 4.845686 4.977284 4.736176 3.831991 2.395749 18 C 5.237582 5.728982 5.113322 4.359612 2.798073 19 C 5.075624 5.575954 4.447021 3.867067 2.435271 20 C 4.529585 4.650716 3.164233 2.587572 1.395662 21 C 5.668718 4.637635 2.492365 1.477787 2.424128 22 C 6.825068 5.510220 3.564095 2.565697 3.609121 23 C 8.803745 7.155584 5.615335 4.720236 5.829924 24 C 9.012405 7.591645 5.669807 4.785901 5.750672 25 C 10.377497 9.017240 6.990709 6.156732 7.027675 26 C 11.481356 9.980418 8.107620 7.287128 8.231573 27 C 12.749045 11.304280 9.344455 8.548166 9.429189 28 C 13.017465 11.747247 9.604995 8.834261 9.585796 29 C 12.061739 10.948361 8.689270 7.934575 8.580559 30 C 10.717785 9.578395 7.347667 6.561146 7.249819 31 C 14.391943 13.155544 10.978051 10.229298 10.940304 32 H 1.081787 3.132148 4.452946 5.275242 4.931291 33 H 3.148279 1.080315 2.845310 3.366101 4.164410 34 H 4.495550 3.750866 3.838003 2.795638 2.181881 35 H 6.026129 6.686830 6.188927 5.445016 3.883761 36 H 5.947973 5.246297 2.895053 2.195119 2.667064 37 H 9.627056 7.870246 6.525525 5.665561 6.792370 38 H 11.451145 9.812797 8.150140 7.331387 8.366524 39 H 13.614301 12.086466 10.224077 9.433937 10.358434 40 H 12.455958 11.492153 9.143860 8.431387 8.956570 41 H 10.017138 9.040444 6.715092 5.953644 6.519446 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765267 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541369 4.670017 4.969598 4.268683 2.993035 22 C 4.481454 5.647086 6.067351 5.479535 4.284592 23 C 6.415117 7.602550 8.202267 7.777997 6.647905 24 C 6.527349 7.605157 7.972856 7.379794 6.293839 25 C 7.833019 8.820696 9.069348 8.415758 7.410300 26 C 8.945484 9.968885 10.312514 9.731064 8.717362 27 C 10.172263 11.132119 11.385229 10.759602 9.804026 28 C 10.416545 11.275377 11.357614 10.635999 9.763143 29 C 9.485404 10.280705 10.247311 9.451898 8.621110 30 C 8.160713 9.013750 9.047712 8.270399 7.369637 31 C 11.776416 12.586919 12.608347 11.867108 11.047785 32 H 5.000565 5.242013 5.486611 5.394494 5.087168 33 H 4.300763 5.449140 6.348505 6.247001 5.236286 34 H 1.083692 2.130000 3.399084 3.891890 3.398427 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942035 4.849403 4.837374 3.896540 2.686669 37 H 7.272502 8.466170 9.145149 8.792218 7.676627 38 H 8.983696 10.075518 10.557763 10.066832 9.009456 39 H 11.049061 12.032655 12.346951 11.765472 10.798823 40 H 9.907608 10.605630 10.431883 9.570212 8.831498 41 H 7.503997 8.289235 8.208425 7.354859 6.493241 42 H 4.066163 5.018123 5.097426 4.181102 2.926800 43 H 4.458999 5.692746 6.155122 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524176 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556027 1.470536 0.000000 26 C 6.019876 4.726651 3.019100 2.506587 1.400873 27 C 7.218998 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216953 4.262233 2.791924 29 C 6.472038 5.549028 4.971952 3.755124 2.420680 30 C 5.105839 4.165287 3.797464 2.476987 1.401704 31 C 8.794152 7.743634 6.621200 5.691853 4.221568 32 H 6.597226 7.805573 9.842317 10.005828 11.351619 33 H 4.647158 5.271565 6.603288 7.213139 8.658110 34 H 3.873559 4.588294 6.223326 6.566660 7.935337 35 H 6.005837 7.061405 9.143246 8.881420 9.916255 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240862 2.943646 38 H 6.202560 4.841421 2.712798 2.746678 2.167458 39 H 8.153575 6.872705 5.057052 4.651568 3.403768 40 H 6.954630 6.192111 5.917926 4.623381 3.405000 41 H 4.477433 3.778540 4.072691 2.667574 2.149547 42 H 2.693317 3.888086 6.087816 5.899813 7.096060 43 H 2.770720 3.486276 5.205701 5.384660 6.699885 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487129 13.738622 13.958709 12.959216 11.629325 33 H 9.507013 10.858718 11.417702 10.729378 9.360745 34 H 8.931397 10.213078 10.598273 9.781504 8.437787 35 H 11.154237 12.180934 12.101105 10.975340 9.830807 36 H 6.252446 7.325326 7.314281 6.223408 4.923609 37 H 2.884834 4.218145 5.266990 5.308241 4.319976 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300050 9.451102 9.560144 8.541029 7.253101 43 H 7.708975 8.959711 9.316924 8.507563 7.182063 31 32 33 34 35 31 C 0.000000 32 H 15.319405 0.000000 33 H 12.836405 4.164470 0.000000 34 H 11.984559 5.223729 3.852473 0.000000 35 H 13.308222 6.126483 7.329371 4.260448 0.000000 36 H 8.632010 6.781993 5.425805 4.510809 5.821530 37 H 6.598426 10.681209 7.211795 6.970717 10.070334 38 H 4.576423 12.486624 9.235779 8.839526 11.427205 39 H 2.672291 14.623047 11.574824 11.020921 13.143117 40 H 2.674147 13.303364 11.360108 10.304228 11.102500 41 H 4.593617 10.882877 8.934940 7.896143 8.979060 42 H 10.883987 4.586867 3.829267 4.541594 6.136188 43 H 10.691786 5.131900 2.758224 4.519610 7.238242 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607664 2.210946 0.000000 39 H 8.326286 4.658934 2.450557 0.000000 40 H 6.548039 6.333968 4.960918 4.306063 0.000000 41 H 4.115056 4.805250 4.303163 4.959302 2.478216 42 H 2.668474 7.061666 8.473496 10.384622 8.879130 43 H 3.314864 6.033479 7.671639 9.782027 9.039471 41 42 43 41 H 0.000000 42 H 6.513048 0.000000 43 H 6.669547 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167517 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6476684341 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2900 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2900 231. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 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 0.000000166 0.000000056 0.000000172 2 9 -0.000001514 -0.000000389 0.000000726 3 9 -0.000000538 -0.000000223 -0.000000466 4 8 -0.000000545 -0.000000231 -0.000000037 5 1 -0.000000592 -0.000000140 0.000000274 6 7 -0.000001498 -0.000000570 -0.000000708 7 7 -0.000001245 -0.000000458 -0.000000836 8 7 -0.000000939 -0.000000385 -0.000000687 9 7 0.000000542 0.000000171 0.000000023 10 7 0.000002580 0.000000833 0.000000510 11 6 -0.000001534 -0.000000491 -0.000000814 12 6 -0.000001184 -0.000000400 -0.000000623 13 6 -0.000000613 -0.000000246 -0.000000617 14 6 -0.000000492 -0.000000088 -0.000000178 15 6 -0.000000760 -0.000000261 0.000000023 16 6 -0.000001049 -0.000000260 0.000000267 17 6 -0.000001295 -0.000000340 0.000000423 18 6 -0.000001223 -0.000000364 0.000000325 19 6 -0.000000986 -0.000000362 0.000000048 20 6 -0.000000746 -0.000000175 -0.000000113 21 6 -0.000000128 -0.000000081 -0.000000164 22 6 0.000000189 0.000000117 0.000000062 23 6 0.000000608 0.000000238 0.000000314 24 6 0.000000713 0.000000208 0.000000257 25 6 0.000001184 0.000000373 0.000000274 26 6 0.000001454 0.000000484 0.000000375 27 6 0.000001810 0.000000614 0.000000473 28 6 0.000001900 0.000000619 0.000000370 29 6 0.000001596 0.000000521 0.000000279 30 6 0.000001250 0.000000385 0.000000192 31 6 0.000002257 0.000000738 0.000000453 32 1 -0.000001787 -0.000000636 -0.000000929 33 1 -0.000001025 -0.000000355 -0.000000522 34 1 -0.000001076 -0.000000306 0.000000395 35 1 -0.000001423 -0.000000392 0.000000482 36 1 -0.000000060 -0.000000028 -0.000000226 37 1 0.000000787 0.000000273 0.000000425 38 1 0.000001389 0.000000445 0.000000446 39 1 0.000002018 0.000000667 0.000000574 40 1 0.000001685 0.000000529 0.000000201 41 1 0.000001036 0.000000332 0.000000085 42 1 -0.000000500 -0.000000222 -0.000000785 43 1 -0.000000414 -0.000000196 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002580 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000021 Search for a local minimum. Step number 87 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 87 DE= -3.87D-11 DEPred=-3.71D-12 R= 1.04D+01 Trust test= 1.04D+01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 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 --- 0.00064 0.00267 0.00393 0.00509 0.00658 Eigenvalues --- 0.01167 0.01504 0.01578 0.01711 0.01803 Eigenvalues --- 0.01831 0.01849 0.01968 0.02071 0.02078 Eigenvalues --- 0.02100 0.02130 0.02139 0.02146 0.02182 Eigenvalues --- 0.02193 0.02200 0.02211 0.02220 0.02326 Eigenvalues --- 0.02366 0.02422 0.02486 0.02511 0.02545 Eigenvalues --- 0.02727 0.03808 0.04713 0.04952 0.05506 Eigenvalues --- 0.05726 0.06157 0.06692 0.07101 0.07376 Eigenvalues --- 0.07639 0.08495 0.09347 0.11254 0.12733 Eigenvalues --- 0.14919 0.15419 0.15792 0.15879 0.15993 Eigenvalues --- 0.15999 0.16006 0.16035 0.16072 0.16135 Eigenvalues --- 0.16176 0.16283 0.18951 0.21130 0.22075 Eigenvalues --- 0.22690 0.23006 0.23325 0.23742 0.23849 Eigenvalues --- 0.23874 0.24082 0.24255 0.24830 0.25025 Eigenvalues --- 0.25163 0.25592 0.25874 0.26421 0.26743 Eigenvalues --- 0.27598 0.28616 0.32219 0.33687 0.34345 Eigenvalues --- 0.34544 0.34756 0.34988 0.35256 0.35350 Eigenvalues --- 0.35368 0.35391 0.35451 0.35538 0.35839 Eigenvalues --- 0.35882 0.35949 0.36233 0.36721 0.40501 Eigenvalues --- 0.40632 0.40877 0.41248 0.42024 0.42525 Eigenvalues --- 0.43367 0.44375 0.44917 0.45715 0.46034 Eigenvalues --- 0.46680 0.46826 0.47082 0.47749 0.49076 Eigenvalues --- 0.50222 0.50911 0.51777 0.52529 0.52665 Eigenvalues --- 0.54041 0.54512 0.54930 0.55826 0.57416 Eigenvalues --- 0.60085 0.66344 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.03509166D-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: 0.30912 0.69088 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 -0.00000 0.00000 3.34340 R2 3.17624 0.00000 -0.00000 0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 -0.00000 0.00000 2.65760 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49468 0.00000 -0.00000 0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 -0.00000 0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 0.00000 2.53604 R14 2.52435 0.00000 -0.00000 0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 -0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 0.00000 2.05569 R20 2.06483 -0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 0.00000 2.79261 R23 2.64215 0.00000 -0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 -0.00000 0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 -0.00000 0.00000 2.06049 R30 2.58835 -0.00000 -0.00000 0.00000 -0.00000 2.58835 R31 2.60899 0.00000 -0.00000 0.00000 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D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.324056D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200614 5.357296 7.722659 2 9 0 -0.349924 7.417941 1.469621 3 9 0 2.952299 10.149495 4.814113 4 8 0 2.729750 5.925647 5.047761 5 1 0 1.785140 5.732431 4.980049 6 7 0 5.158139 6.088287 1.631976 7 7 0 4.906015 8.150120 2.525584 8 7 0 4.745845 7.199225 3.471108 9 7 0 1.882679 7.727843 8.746253 10 7 0 -0.105239 9.146651 15.942544 11 6 0 5.151696 7.433669 1.444587 12 6 0 4.894494 5.980074 2.920974 13 6 0 4.414077 7.549005 4.828423 14 6 0 2.914224 7.317102 5.135082 15 6 0 2.014236 8.094528 4.123092 16 6 0 1.193724 7.391107 3.236057 17 6 0 0.433827 8.105574 2.322592 18 6 0 0.417221 9.501097 2.306414 19 6 0 1.256591 10.199057 3.160039 20 6 0 2.045118 9.486319 4.023921 21 6 0 2.562538 7.842267 6.470886 22 6 0 2.206059 7.121807 7.593366 23 6 0 1.769418 5.504772 9.340496 24 6 0 1.643085 6.851459 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070080 6.427765 12.128680 27 6 0 0.716124 6.893108 13.384912 28 6 0 0.558534 8.268835 13.596116 29 6 0 0.758875 9.171487 12.542729 30 6 0 1.112080 8.695797 11.291391 31 6 0 0.192524 8.752925 14.890557 32 1 0 5.339627 7.900389 0.486924 33 1 0 4.803700 5.067497 3.491973 34 1 0 1.168353 6.308359 3.198600 35 1 0 -0.298593 9.996196 1.649617 36 1 0 2.576522 8.920319 6.595972 37 1 0 1.619107 4.621715 9.947163 38 1 0 1.191570 5.359516 11.987052 39 1 0 0.562514 6.197424 14.202325 40 1 0 0.636485 10.235974 12.710069 41 1 0 1.268440 9.385571 10.469756 42 1 0 4.668005 8.597190 4.970533 43 1 0 4.998711 6.932091 5.515102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060594 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799153 4.441007 4.571679 0.966543 0.000000 6 N 6.810119 5.668607 5.611161 4.194175 4.765852 7 N 6.490658 5.410734 3.612737 4.005719 4.648599 8 N 5.286454 5.479110 3.704667 2.858754 3.632377 9 N 2.601601 7.617738 4.740275 4.200511 4.263271 10 N 9.340379 14.577853 11.584308 11.709327 11.636440 11 C 7.241160 5.501700 4.854561 4.595956 5.169855 12 C 5.540850 5.628304 4.973949 3.035177 3.737539 13 C 4.252012 5.830475 2.983210 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525931 3.617725 2.362279 2.463943 2.523164 16 C 5.027903 2.346032 3.632018 2.790917 2.478403 17 C 6.311520 1.347095 4.089987 4.177307 3.810503 18 C 7.048921 2.372398 3.624307 5.064249 4.818959 19 C 6.719474 3.629464 2.369356 4.898543 4.852066 20 C 5.545600 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803028 2.867073 2.393048 2.697842 22 C 1.769250 6.642363 4.177082 2.860972 2.989476 23 C 1.680796 8.372723 6.592480 4.418931 4.366414 24 C 2.560247 8.511935 6.059134 4.890758 4.877705 25 C 3.989369 9.735110 7.067090 6.350120 6.313191 26 C 4.673011 10.798722 8.420030 7.290134 7.217876 27 C 6.051739 11.974392 9.437326 8.631267 8.551708 28 C 6.758031 12.190209 9.294652 9.125738 9.065016 29 C 6.313457 11.265792 8.093152 8.402046 8.371049 30 C 5.006630 10.011870 6.888742 7.019509 7.004826 31 C 8.181778 13.498072 10.540469 10.550434 10.482270 32 H 8.287134 5.793914 5.429767 5.613581 6.125568 33 H 4.975816 6.014510 5.567983 2.730964 3.430482 34 H 4.736791 2.554546 4.532843 2.450270 1.971212 35 H 8.040352 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091034 2.197066 3.374685 3.660618 37 H 2.414053 9.141372 7.660415 5.190175 5.092493 38 H 4.382149 10.827265 8.803131 7.130237 7.041981 39 H 6.736116 12.823570 10.462717 9.411526 9.314581 40 H 7.149984 11.630219 8.229009 9.037237 9.019674 41 H 4.964121 9.353775 5.950232 6.595797 6.614325 42 H 4.915194 6.231101 2.319000 3.301506 4.064215 43 H 3.896490 6.723828 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929329 6.025306 0.000000 10 N 15.551498 14.356899 13.522655 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516457 12 C 1.320126 2.205802 1.345761 6.786723 14.303350 13 C 3.592297 2.430310 1.440389 4.667907 12.103734 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484951 3.304165 2.947599 4.639546 12.053986 16 C 4.470683 3.855124 3.565057 5.563301 12.892790 17 C 5.183197 4.477015 4.553467 6.595853 13.670315 18 C 5.880344 4.692808 5.039059 6.838386 13.650737 19 C 5.869879 4.233081 4.612012 6.140414 12.897852 20 C 5.192199 3.495021 3.581945 5.041730 12.115815 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732096 5.833490 4.842470 1.342015 8.896677 23 C 8.440687 7.954817 6.795587 2.303909 7.769470 24 C 8.856843 8.010772 6.990413 1.335829 6.853889 25 C 10.279971 9.321070 8.355246 2.435633 5.383617 26 C 11.269794 10.483337 9.437158 3.713668 4.829004 27 C 12.590105 11.707274 10.705881 4.855388 3.506362 28 C 13.001992 11.894173 11.008789 5.056402 2.591694 29 C 12.161586 10.889681 10.103468 4.214293 3.507998 30 C 10.792312 9.567187 8.752189 2.829926 4.828909 31 C 14.406512 13.246619 12.391551 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433987 33 H 2.151099 3.232173 2.132615 6.573984 13.991208 34 H 4.291986 4.220800 3.696803 5.770758 13.118156 35 H 6.711780 5.591356 6.048738 7.763093 14.319458 36 H 6.271077 4.752662 4.175272 2.554825 9.726329 37 H 9.155213 8.850607 7.639329 3.340613 7.706686 38 H 11.112713 10.540586 9.409501 4.073007 5.627612 39 H 13.384519 12.610523 11.561267 5.818396 3.488867 40 H 12.663839 11.238479 10.557798 4.853407 3.490798 41 H 10.203343 8.824294 8.115019 2.468970 5.647608 42 H 4.204853 2.496856 2.051497 4.771778 11.977929 43 H 3.976944 3.229458 2.076828 4.558861 11.818889 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769866 2.560141 1.561567 0.000000 16 C 4.344735 3.973158 3.596002 2.563570 1.398167 17 C 4.845683 4.977285 4.736175 3.831991 2.395750 18 C 5.237582 5.728984 5.113321 4.359612 2.798074 19 C 5.075627 5.575958 4.447022 3.867067 2.435270 20 C 4.529588 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825066 5.510217 3.564092 2.565697 3.609125 23 C 8.803739 7.155576 5.615328 4.720236 5.829929 24 C 9.012400 7.591639 5.669800 4.785901 5.750678 25 C 10.377493 9.017234 6.990702 6.156732 7.027682 26 C 11.481345 9.980402 8.107604 7.287126 8.231583 27 C 12.749035 11.304266 9.344440 8.548165 9.429200 28 C 13.017461 11.747240 9.604989 8.834261 9.585804 29 C 12.061743 10.948362 8.689273 7.934577 8.580563 30 C 10.717790 9.578397 7.347671 6.561148 7.249822 31 C 14.391940 13.155537 10.978045 10.229298 10.940312 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164413 34 H 4.495544 3.750863 3.838001 2.795637 2.181880 35 H 6.026129 6.686833 6.188926 5.445016 3.883761 36 H 5.947976 5.246298 2.895054 2.195119 2.667064 37 H 9.627050 7.870238 6.525518 5.665560 6.792375 38 H 11.451126 9.812773 8.150116 7.331383 8.366537 39 H 13.614286 12.086446 10.224057 9.433934 10.358447 40 H 12.455968 11.492159 9.143870 8.431391 8.956571 41 H 10.017149 9.040453 6.715106 5.953648 6.519444 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541371 4.670019 4.969600 4.268684 2.993036 22 C 4.481460 5.647093 6.067357 5.479539 4.284595 23 C 6.415127 7.602562 8.202277 7.778004 6.647909 24 C 6.527359 7.605170 7.972868 7.379802 6.293844 25 C 7.833031 8.820711 9.069362 8.415768 7.410306 26 C 8.945505 9.968912 10.312541 9.731082 8.717372 27 C 10.172284 11.132147 11.385257 10.759621 9.804036 28 C 10.416558 11.275395 11.357632 10.636012 9.763151 29 C 9.485409 10.280711 10.247317 9.451905 8.621115 30 C 8.160716 9.013753 9.047715 8.270403 7.369641 31 C 11.776431 12.586939 12.608367 11.867123 11.047794 32 H 5.000561 5.242008 5.486610 5.394497 5.087171 33 H 4.300765 5.449143 6.348508 6.247005 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896540 2.686669 37 H 7.272512 8.466183 9.145160 8.792225 7.676631 38 H 8.983723 10.075554 10.557796 10.066854 9.009467 39 H 11.049087 12.032690 12.346986 11.765496 10.798835 40 H 9.907608 10.605628 10.431882 9.570213 8.831500 41 H 7.503990 8.289225 8.208415 7.354854 6.493240 42 H 4.066162 5.018121 5.097425 4.181102 2.926800 43 H 4.458998 5.692745 6.155122 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726650 3.019099 2.506586 1.400873 27 C 7.218997 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216952 4.262233 2.791924 29 C 6.472040 5.549029 4.971950 3.755124 2.420680 30 C 5.105841 4.165288 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842312 10.005825 11.351616 33 H 4.647158 5.271561 6.603279 7.213131 8.658102 34 H 3.873561 4.588300 6.223336 6.566670 7.935348 35 H 6.005840 7.061412 9.143258 8.881434 9.916273 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202556 4.841419 2.712797 2.746678 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954633 6.192112 5.917925 4.623381 3.405000 41 H 4.477437 3.778542 4.072690 2.667574 2.149547 42 H 2.693317 3.888083 6.087810 5.899807 7.096054 43 H 2.770719 3.486270 5.205690 5.384649 6.699873 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487119 13.738613 13.958708 12.959221 11.629331 33 H 9.506995 10.858701 11.417693 10.729377 9.360745 34 H 8.931418 10.213099 10.598286 9.781508 8.437789 35 H 11.154269 12.180967 12.101127 10.975348 9.830811 36 H 6.252444 7.325325 7.314283 6.223411 4.923613 37 H 2.884833 4.218143 5.266987 5.308237 4.319973 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300033 9.451087 9.560139 8.541035 7.253108 43 H 7.708949 8.959687 9.316912 8.507564 7.182066 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836396 4.164470 0.000000 34 H 11.984573 5.223722 3.852474 0.000000 35 H 13.308246 6.126482 7.329375 4.260448 0.000000 36 H 8.632011 6.781996 5.425806 4.510810 5.821531 37 H 6.598423 10.681203 7.211785 6.970728 10.070347 38 H 4.576424 12.486607 9.235753 8.839555 11.427246 39 H 2.672291 14.623034 11.574802 11.020948 13.143159 40 H 2.674147 13.303375 11.360112 10.304226 11.102498 41 H 4.593617 10.882889 8.934948 7.896136 8.979049 42 H 10.883982 4.586868 3.829267 4.541592 6.136187 43 H 10.691774 5.131900 2.758222 4.519609 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607659 2.210947 0.000000 39 H 8.326283 4.658932 2.450558 0.000000 40 H 6.548044 6.333964 4.960918 4.306063 0.000000 41 H 4.115063 4.805247 4.303163 4.959302 2.478216 42 H 2.668476 7.061660 8.473469 10.384600 8.879144 43 H 3.314865 6.033468 7.671600 9.781995 9.039481 41 42 43 41 H 0.000000 42 H 6.513067 0.000000 43 H 6.669564 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167520 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474907971 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000034 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2120. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1974 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2588 1768. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000169 0.000000069 0.000000191 2 9 -0.000001528 -0.000000399 0.000000724 3 9 -0.000000523 -0.000000198 -0.000000442 4 8 -0.000000560 -0.000000188 -0.000000017 5 1 -0.000000596 -0.000000157 0.000000265 6 7 -0.000001517 -0.000000521 -0.000000728 7 7 -0.000001218 -0.000000465 -0.000000798 8 7 -0.000000977 -0.000000339 -0.000000691 9 7 0.000000525 0.000000168 0.000000060 10 7 0.000002573 0.000000832 0.000000501 11 6 -0.000001534 -0.000000557 -0.000000826 12 6 -0.000001161 -0.000000400 -0.000000622 13 6 -0.000000578 -0.000000241 -0.000000648 14 6 -0.000000503 -0.000000142 -0.000000189 15 6 -0.000000776 -0.000000255 -0.000000007 16 6 -0.000001032 -0.000000284 0.000000291 17 6 -0.000001272 -0.000000350 0.000000439 18 6 -0.000001251 -0.000000369 0.000000321 19 6 -0.000000998 -0.000000267 0.000000015 20 6 -0.000000741 -0.000000260 -0.000000106 21 6 -0.000000115 -0.000000050 -0.000000143 22 6 0.000000173 0.000000052 0.000000047 23 6 0.000000633 0.000000217 0.000000281 24 6 0.000000766 0.000000243 0.000000202 25 6 0.000001160 0.000000382 0.000000271 26 6 0.000001432 0.000000475 0.000000414 27 6 0.000001793 0.000000600 0.000000470 28 6 0.000001891 0.000000609 0.000000398 29 6 0.000001622 0.000000516 0.000000265 30 6 0.000001259 0.000000408 0.000000198 31 6 0.000002272 0.000000732 0.000000442 32 1 -0.000001794 -0.000000633 -0.000000916 33 1 -0.000001023 -0.000000367 -0.000000524 34 1 -0.000001073 -0.000000291 0.000000389 35 1 -0.000001409 -0.000000387 0.000000487 36 1 -0.000000055 -0.000000031 -0.000000226 37 1 0.000000777 0.000000279 0.000000406 38 1 0.000001365 0.000000458 0.000000462 39 1 0.000002009 0.000000669 0.000000564 40 1 0.000001696 0.000000537 0.000000202 41 1 0.000001046 0.000000327 0.000000098 42 1 -0.000000519 -0.000000229 -0.000000786 43 1 -0.000000409 -0.000000192 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002573 RMS 0.000000790 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 0.000000005 Search for a local minimum. Step number 88 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 88 DE= 4.55D-12 DEPred=-9.32D-12 R=-4.88D-01 Trust test=-4.88D-01 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 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 --- 0.00062 0.00273 0.00395 0.00511 0.00661 Eigenvalues --- 0.01168 0.01508 0.01579 0.01712 0.01803 Eigenvalues --- 0.01827 0.01856 0.01956 0.02069 0.02077 Eigenvalues --- 0.02100 0.02129 0.02139 0.02146 0.02182 Eigenvalues --- 0.02193 0.02201 0.02211 0.02220 0.02326 Eigenvalues --- 0.02366 0.02422 0.02483 0.02511 0.02542 Eigenvalues --- 0.02733 0.03805 0.04708 0.04951 0.05503 Eigenvalues --- 0.05732 0.06161 0.06689 0.07124 0.07372 Eigenvalues --- 0.07643 0.08495 0.09344 0.11310 0.12739 Eigenvalues --- 0.14976 0.15416 0.15790 0.15877 0.15992 Eigenvalues --- 0.15999 0.16006 0.16035 0.16072 0.16133 Eigenvalues --- 0.16179 0.16283 0.18960 0.21084 0.22076 Eigenvalues --- 0.22692 0.23002 0.23343 0.23738 0.23845 Eigenvalues --- 0.23865 0.24085 0.24260 0.24834 0.25022 Eigenvalues --- 0.25160 0.25594 0.25875 0.26444 0.26756 Eigenvalues --- 0.27609 0.28622 0.32219 0.33762 0.34346 Eigenvalues --- 0.34548 0.34745 0.34988 0.35254 0.35350 Eigenvalues --- 0.35367 0.35390 0.35451 0.35539 0.35836 Eigenvalues --- 0.35881 0.35953 0.36225 0.36718 0.40503 Eigenvalues --- 0.40578 0.40915 0.41265 0.42022 0.42526 Eigenvalues --- 0.43357 0.44466 0.44934 0.45715 0.46043 Eigenvalues --- 0.46681 0.46827 0.47080 0.47750 0.49098 Eigenvalues --- 0.50232 0.51003 0.51770 0.52542 0.52663 Eigenvalues --- 0.54032 0.54521 0.54934 0.55838 0.57424 Eigenvalues --- 0.60083 0.66376 1.26792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.47655169D-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= 6.22037488D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 -0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 -0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 -0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 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0.00000 2.09501 A64 2.09799 0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00000 0.00000 3.13751 D5 -2.86446 -0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 -0.00000 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-3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.461681D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200622 5.357295 7.722661 2 9 0 -0.349930 7.417932 1.469631 3 9 0 2.952297 10.149494 4.814112 4 8 0 2.729759 5.925646 5.047762 5 1 0 1.785149 5.732427 4.980051 6 7 0 5.158139 6.088294 1.631971 7 7 0 4.906013 8.150126 2.525581 8 7 0 4.745847 7.199230 3.471104 9 7 0 1.882683 7.727843 8.746254 10 7 0 -0.105247 9.146655 15.942540 11 6 0 5.151693 7.433676 1.444583 12 6 0 4.894496 5.980080 2.920969 13 6 0 4.414081 7.549008 4.828420 14 6 0 2.914229 7.317101 5.135082 15 6 0 2.014237 8.094524 4.123095 16 6 0 1.193723 7.391101 3.236063 17 6 0 0.433822 8.105567 2.322600 18 6 0 0.417213 9.501089 2.306421 19 6 0 1.256584 10.199052 3.160042 20 6 0 2.045115 9.486316 4.023923 21 6 0 2.562544 7.842266 6.470886 22 6 0 2.206065 7.121806 7.593367 23 6 0 1.769424 5.504772 9.340497 24 6 0 1.643088 6.851459 9.725531 25 6 0 1.270721 7.321067 11.068396 26 6 0 1.070057 6.427764 12.128674 27 6 0 0.716098 6.893108 13.384906 28 6 0 0.558530 8.268836 13.596114 29 6 0 0.758894 9.171489 12.542732 30 6 0 1.112102 8.695798 11.291395 31 6 0 0.192518 8.752928 14.890554 32 1 0 5.339620 7.900397 0.486920 33 1 0 4.803705 5.067502 3.491967 34 1 0 1.168354 6.308354 3.198607 35 1 0 -0.298604 9.996186 1.649626 36 1 0 2.576527 8.920318 6.595972 37 1 0 1.619114 4.621714 9.947165 38 1 0 1.191528 5.359514 11.987043 39 1 0 0.562470 6.197424 14.202314 40 1 0 0.636521 10.235978 12.710076 41 1 0 1.268480 9.385573 10.469764 42 1 0 4.668006 8.597194 4.970530 43 1 0 4.998717 6.932095 5.515097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060589 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799152 4.441006 4.571679 0.966543 0.000000 6 N 6.810122 5.668608 5.611159 4.194176 4.765851 7 N 6.490661 5.410737 3.612734 4.005720 4.648599 8 N 5.286457 5.479112 3.704665 2.858754 3.632376 9 N 2.601601 7.617732 4.740275 4.200511 4.263271 10 N 9.340380 14.577840 11.584307 11.709327 11.636439 11 C 7.241163 5.501703 4.854558 4.595957 5.169855 12 C 5.540854 5.628304 4.973946 3.035177 3.737538 13 C 4.252015 5.830475 2.983210 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525930 3.617724 2.362279 2.463943 2.523164 16 C 5.027900 2.346032 3.632018 2.790917 2.478402 17 C 6.311517 1.347095 4.089987 4.177307 3.810501 18 C 7.048918 2.372398 3.624307 5.064249 4.818958 19 C 6.719472 3.629464 2.369356 4.898544 4.852066 20 C 5.545598 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803026 2.867073 2.393048 2.697842 22 C 1.769250 6.642359 4.177082 2.860972 2.989476 23 C 1.680796 8.372716 6.592480 4.418931 4.366413 24 C 2.560247 8.511927 6.059134 4.890758 4.877704 25 C 3.989369 9.735100 7.067090 6.350121 6.313190 26 C 4.673012 10.798703 8.420031 7.290134 7.217871 27 C 6.051740 11.974373 9.437327 8.631268 8.551704 28 C 6.758032 12.190197 9.294651 9.125738 9.065015 29 C 6.313457 11.265789 8.093150 8.402046 8.371051 30 C 5.006630 10.011869 6.888740 7.019509 7.004829 31 C 8.181778 13.498060 10.540468 10.550434 10.482269 32 H 8.287136 5.793918 5.429764 5.613582 6.125568 33 H 4.975820 6.014509 5.567981 2.730963 3.430481 34 H 4.736787 2.554546 4.532844 2.450271 1.971210 35 H 8.040348 2.585040 4.539365 6.106358 5.797706 36 H 3.755778 6.091033 2.197067 3.374685 3.660619 37 H 2.414052 9.141364 7.660415 5.190175 5.092492 38 H 4.382149 10.827240 8.803133 7.130237 7.041974 39 H 6.736117 12.823545 10.462718 9.411526 9.314575 40 H 7.149984 11.630222 8.229006 9.037237 9.019678 41 H 4.964121 9.353783 5.950228 6.595798 6.614331 42 H 4.915197 6.231102 2.318999 3.301506 4.064215 43 H 3.896494 6.723828 3.876966 2.525770 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001859 6.929330 6.025308 0.000000 10 N 15.551501 14.356900 13.522658 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005458 15.516458 12 C 1.320126 2.205802 1.345761 6.786725 14.303354 13 C 3.592297 2.430310 1.440389 4.667909 12.103737 14 C 4.337844 3.386832 2.477406 3.778009 11.369505 15 C 4.484950 3.304166 2.947598 4.639543 12.053981 16 C 4.470683 3.855126 3.565058 5.563296 12.892783 17 C 5.183197 4.477017 4.553468 6.595848 13.670304 18 C 5.880343 4.692810 5.039059 6.838381 13.650726 19 C 5.869877 4.233080 4.612011 6.140410 12.897843 20 C 5.192197 3.495021 3.581944 5.041728 12.115810 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732097 5.833491 4.842472 1.342015 8.896677 23 C 8.440691 7.954820 6.795590 2.303909 7.769471 24 C 8.856846 8.010774 6.990416 1.335829 6.853889 25 C 10.279974 9.321072 8.355249 2.435633 5.383617 26 C 11.269802 10.483343 9.437166 3.713669 4.829004 27 C 12.590112 11.707280 10.705888 4.855388 3.506361 28 C 13.001995 11.894175 11.008792 5.056402 2.591694 29 C 12.161585 10.889678 10.103466 4.214293 3.507998 30 C 10.792310 9.567184 8.752186 2.829925 4.828909 31 C 14.406515 13.246620 12.391554 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955266 16.433987 33 H 2.151099 3.232173 2.132615 6.573987 13.991213 34 H 4.291988 4.220804 3.696805 5.770754 13.118149 35 H 6.711779 5.591357 6.048738 7.763087 14.319444 36 H 6.271076 4.752661 4.175272 2.554824 9.726328 37 H 9.155217 8.850610 7.639333 3.340613 7.706688 38 H 11.112724 10.540596 9.409514 4.073008 5.627612 39 H 13.384529 12.610531 11.561277 5.818396 3.488867 40 H 12.663835 11.238472 10.557793 4.853406 3.490798 41 H 10.203337 8.824286 8.115012 2.468968 5.647608 42 H 4.204853 2.496856 2.051497 4.771780 11.977932 43 H 3.976945 3.229458 2.076828 4.558865 11.818895 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344737 3.973158 3.596003 2.563570 1.398167 17 C 4.845685 4.977284 4.736175 3.831991 2.395749 18 C 5.237582 5.728983 5.113321 4.359612 2.798073 19 C 5.075626 5.575956 4.447021 3.867067 2.435271 20 C 4.529586 4.650718 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424129 22 C 6.825067 5.510218 3.564094 2.565697 3.609123 23 C 8.803742 7.155581 5.615331 4.720236 5.829926 24 C 9.012403 7.591642 5.669804 4.785901 5.750675 25 C 10.377496 9.017237 6.990706 6.156732 7.027678 26 C 11.481351 9.980411 8.107613 7.287127 8.231577 27 C 12.749040 11.304274 9.344449 8.548166 9.429194 28 C 13.017463 11.747243 9.604992 8.834261 9.585800 29 C 12.061741 10.948362 8.689271 7.934576 8.580561 30 C 10.717787 9.578396 7.347668 6.561147 7.249821 31 C 14.391942 13.155541 10.978048 10.229298 10.940307 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366102 4.164411 34 H 4.495547 3.750864 3.838002 2.795638 2.181880 35 H 6.026129 6.686831 6.188926 5.445016 3.883761 36 H 5.947975 5.246297 2.895054 2.195119 2.667064 37 H 9.627053 7.870242 6.525522 5.665561 6.792373 38 H 11.451137 9.812786 8.150129 7.331386 8.366529 39 H 13.614294 12.086457 10.224068 9.433936 10.358440 40 H 12.455962 11.492155 9.143864 8.431389 8.956571 41 H 10.017143 9.040448 6.715098 5.953646 6.519446 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765267 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541370 4.670018 4.969599 4.268683 2.993036 22 C 4.481457 5.647089 6.067354 5.479537 4.284594 23 C 6.415122 7.602555 8.202272 7.778000 6.647906 24 C 6.527354 7.605163 7.972861 7.379798 6.293841 25 C 7.833025 8.820703 9.069354 8.415762 7.410303 26 C 8.945493 9.968897 10.312526 9.731072 8.717366 27 C 10.172273 11.132131 11.385242 10.759610 9.804030 28 C 10.416551 11.275386 11.357622 10.636005 9.763146 29 C 9.485407 10.280708 10.247314 9.451901 8.621113 30 C 8.160715 9.013752 9.047714 8.270401 7.369639 31 C 11.776423 12.586929 12.608356 11.867115 11.047789 32 H 5.000563 5.242011 5.486611 5.394496 5.087170 33 H 4.300764 5.449141 6.348506 6.247003 5.236288 34 H 1.083692 2.130000 3.399084 3.891889 3.398427 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942035 4.849404 4.837374 3.896540 2.686669 37 H 7.272507 8.466176 9.145154 8.792221 7.676629 38 H 8.983708 10.075534 10.557777 10.066842 9.009461 39 H 11.049073 12.032671 12.346966 11.765483 10.798828 40 H 9.907609 10.605630 10.431883 9.570213 8.831499 41 H 7.503995 8.289231 8.208421 7.354857 6.493241 42 H 4.066163 5.018122 5.097426 4.181102 2.926800 43 H 4.458998 5.692745 6.155122 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524176 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019100 2.506587 1.400873 27 C 7.218997 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216952 4.262233 2.791924 29 C 6.472039 5.549028 4.971951 3.755124 2.420680 30 C 5.105840 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621200 5.691853 4.221568 32 H 6.597226 7.805573 9.842314 10.005827 11.351617 33 H 4.647158 5.271563 6.603284 7.213136 8.658106 34 H 3.873560 4.588297 6.223331 6.566664 7.935342 35 H 6.005838 7.061408 9.143251 8.881426 9.916263 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202558 4.841420 2.712797 2.746678 2.167458 39 H 8.153574 6.872705 5.057052 4.651567 3.403768 40 H 6.954631 6.192111 5.917925 4.623381 3.405000 41 H 4.477435 3.778541 4.072691 2.667574 2.149547 42 H 2.693317 3.888084 6.087813 5.899811 7.096057 43 H 2.770719 3.486273 5.205696 5.384655 6.699879 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487124 13.738618 13.958708 12.959218 11.629328 33 H 9.507005 10.858711 11.417698 10.729377 9.360744 34 H 8.931407 10.213088 10.598279 9.781507 8.437788 35 H 11.154252 12.180949 12.101115 10.975345 9.830809 36 H 6.252445 7.325325 7.314282 6.223409 4.923611 37 H 2.884834 4.218144 5.266989 5.308239 4.319975 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300042 9.451095 9.560142 8.541031 7.253104 43 H 7.708964 8.959700 9.316918 8.507563 7.182064 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836401 4.164470 0.000000 34 H 11.984566 5.223726 3.852473 0.000000 35 H 13.308233 6.126483 7.329373 4.260448 0.000000 36 H 8.632010 6.781995 5.425805 4.510810 5.821530 37 H 6.598424 10.681206 7.211790 6.970723 10.070340 38 H 4.576424 12.486617 9.235768 8.839539 11.427223 39 H 2.672291 14.623041 11.574814 11.020933 13.143136 40 H 2.674147 13.303369 11.360109 10.304228 11.102500 41 H 4.593617 10.882882 8.934943 7.896141 8.979056 42 H 10.883985 4.586867 3.829267 4.541593 6.136188 43 H 10.691780 5.131900 2.758223 4.519609 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607662 2.210946 0.000000 39 H 8.326285 4.658933 2.450558 0.000000 40 H 6.548041 6.333966 4.960918 4.306063 0.000000 41 H 4.115059 4.805249 4.303163 4.959302 2.478216 42 H 2.668475 7.061663 8.473484 10.384612 8.879136 43 H 3.314865 6.033473 7.671622 9.782012 9.039475 41 42 43 41 H 0.000000 42 H 6.513056 0.000000 43 H 6.669554 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167518 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475864202 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000019 -0.000011 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2878 2729. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2900. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1711 224. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000170 0.000000062 0.000000169 2 9 -0.000001524 -0.000000398 0.000000721 3 9 -0.000000540 -0.000000217 -0.000000459 4 8 -0.000000560 -0.000000198 -0.000000024 5 1 -0.000000584 -0.000000147 0.000000269 6 7 -0.000001516 -0.000000552 -0.000000690 7 7 -0.000001222 -0.000000431 -0.000000833 8 7 -0.000000963 -0.000000382 -0.000000699 9 7 0.000000517 0.000000163 0.000000059 10 7 0.000002573 0.000000836 0.000000514 11 6 -0.000001536 -0.000000515 -0.000000819 12 6 -0.000001164 -0.000000426 -0.000000626 13 6 -0.000000595 -0.000000237 -0.000000613 14 6 -0.000000504 -0.000000153 -0.000000180 15 6 -0.000000762 -0.000000224 0.000000004 16 6 -0.000001047 -0.000000286 0.000000276 17 6 -0.000001285 -0.000000348 0.000000435 18 6 -0.000001231 -0.000000351 0.000000326 19 6 -0.000000975 -0.000000335 0.000000049 20 6 -0.000000752 -0.000000206 -0.000000124 21 6 -0.000000118 -0.000000057 -0.000000142 22 6 0.000000190 0.000000081 0.000000028 23 6 0.000000616 0.000000232 0.000000307 24 6 0.000000761 0.000000240 0.000000233 25 6 0.000001167 0.000000372 0.000000273 26 6 0.000001444 0.000000479 0.000000393 27 6 0.000001808 0.000000603 0.000000466 28 6 0.000001893 0.000000626 0.000000387 29 6 0.000001608 0.000000515 0.000000270 30 6 0.000001250 0.000000396 0.000000203 31 6 0.000002270 0.000000728 0.000000433 32 1 -0.000001791 -0.000000632 -0.000000923 33 1 -0.000001023 -0.000000352 -0.000000527 34 1 -0.000001073 -0.000000300 0.000000392 35 1 -0.000001420 -0.000000388 0.000000481 36 1 -0.000000056 -0.000000037 -0.000000229 37 1 0.000000778 0.000000274 0.000000413 38 1 0.000001377 0.000000458 0.000000458 39 1 0.000002015 0.000000665 0.000000572 40 1 0.000001690 0.000000531 0.000000199 41 1 0.000001039 0.000000330 0.000000090 42 1 -0.000000512 -0.000000227 -0.000000790 43 1 -0.000000410 -0.000000192 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002573 RMS 0.000000790 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 89 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 89 Trust test= 0.00D+00 RLast= 4.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 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 --- 0.00064 0.00269 0.00393 0.00509 0.00656 Eigenvalues --- 0.01168 0.01505 0.01579 0.01711 0.01803 Eigenvalues --- 0.01831 0.01853 0.01966 0.02070 0.02077 Eigenvalues --- 0.02100 0.02130 0.02139 0.02146 0.02182 Eigenvalues --- 0.02193 0.02200 0.02211 0.02220 0.02324 Eigenvalues --- 0.02366 0.02422 0.02485 0.02511 0.02546 Eigenvalues --- 0.02734 0.03808 0.04713 0.04952 0.05505 Eigenvalues --- 0.05729 0.06149 0.06688 0.07103 0.07377 Eigenvalues --- 0.07639 0.08495 0.09347 0.11262 0.12734 Eigenvalues --- 0.14933 0.15410 0.15791 0.15879 0.15994 Eigenvalues --- 0.15999 0.16006 0.16035 0.16073 0.16136 Eigenvalues --- 0.16178 0.16288 0.18956 0.21119 0.22077 Eigenvalues --- 0.22693 0.23006 0.23331 0.23741 0.23847 Eigenvalues --- 0.23871 0.24088 0.24258 0.24831 0.25025 Eigenvalues --- 0.25163 0.25593 0.25875 0.26442 0.26758 Eigenvalues --- 0.27607 0.28616 0.32213 0.33667 0.34345 Eigenvalues --- 0.34553 0.34751 0.34988 0.35256 0.35351 Eigenvalues --- 0.35368 0.35390 0.35451 0.35538 0.35838 Eigenvalues --- 0.35883 0.35946 0.36222 0.36722 0.40502 Eigenvalues --- 0.40621 0.40877 0.41265 0.42019 0.42526 Eigenvalues --- 0.43368 0.44404 0.44917 0.45714 0.46041 Eigenvalues --- 0.46681 0.46834 0.47088 0.47757 0.49090 Eigenvalues --- 0.50231 0.50943 0.51781 0.52523 0.52660 Eigenvalues --- 0.54045 0.54513 0.54912 0.55842 0.57428 Eigenvalues --- 0.60084 0.66302 1.26788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-3.10267388D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.38292468D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 -0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 -0.00000 0.00000 -0.00000 -0.00000 2.25318 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 -0.00000 0.00000 0.00000 0.00000 1.84598 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 -0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07060 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 -0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 -0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 -0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 -0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00000 -0.00000 3.13751 D5 -2.86446 -0.00000 0.00000 -0.00001 -0.00001 -2.86447 D6 -0.76025 -0.00000 0.00000 -0.00001 -0.00001 -0.76026 D7 1.31340 0.00000 0.00000 -0.00000 -0.00000 1.31340 D8 0.00213 0.00000 0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00502 -0.00000 0.00000 0.00000 0.00000 -0.00502 D11 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D12 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10797 -0.00000 0.00000 -0.00000 -0.00000 -3.10797 D14 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13258 0.00000 0.00000 0.00000 0.00000 -3.13258 D16 0.00642 0.00000 0.00000 -0.00000 -0.00000 0.00642 D17 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 D18 3.10576 0.00000 0.00000 0.00000 0.00000 3.10576 D19 -0.03724 0.00000 0.00000 0.00000 0.00000 -0.03724 D20 1.78166 0.00000 0.00000 -0.00000 -0.00000 1.78166 D21 -0.33354 -0.00000 0.00000 -0.00000 -0.00000 -0.33354 D22 -2.41290 -0.00000 0.00000 -0.00000 -0.00000 -2.41290 D23 -1.31351 0.00000 0.00000 -0.00000 -0.00000 -1.31351 D24 2.85448 -0.00000 0.00000 -0.00000 -0.00000 2.85448 D25 0.77512 -0.00000 0.00000 -0.00000 -0.00000 0.77512 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08017 0.00000 0.00000 0.00001 0.00001 -3.08017 D28 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D29 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D30 1.14861 -0.00000 0.00000 -0.00000 -0.00000 1.14861 D31 -0.97064 -0.00000 0.00000 -0.00000 -0.00000 -0.97064 D32 -3.01504 -0.00000 0.00000 -0.00000 -0.00000 -3.01505 D33 -3.04476 0.00000 0.00000 -0.00000 -0.00000 -3.04476 D34 1.11917 -0.00000 0.00000 -0.00000 -0.00000 1.11917 D35 -0.92523 -0.00000 0.00000 -0.00000 -0.00000 -0.92524 D36 -0.95396 0.00000 0.00000 -0.00000 -0.00000 -0.95396 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16557 -0.00000 0.00000 -0.00000 -0.00000 1.16557 D39 -0.04179 0.00000 0.00000 -0.00000 -0.00000 -0.04179 D40 -3.12766 0.00000 0.00000 -0.00000 -0.00000 -3.12766 D41 2.00511 -0.00000 0.00000 -0.00001 -0.00001 2.00510 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17968 -0.00000 0.00000 -0.00001 -0.00001 -2.17969 D44 1.01763 0.00000 0.00000 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-3.13896 D63 -3.10807 0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08496 0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 -0.00000 0.00000 -0.00000 -0.00000 0.08437 D66 -3.00578 -0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 -0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00001 -0.00001 0.08269 D72 -3.11815 -0.00000 0.00000 -0.00001 -0.00001 -3.11816 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 0.00000 0.00000 0.00000 0.00000 3.13500 D77 -3.13213 -0.00000 0.00000 0.00001 0.00001 -3.13212 D78 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00026 D79 -3.09286 0.00000 0.00000 0.00006 0.00006 -3.09279 D80 0.04955 0.00000 0.00000 0.00006 0.00006 0.04961 D81 0.05901 0.00000 0.00000 0.00007 0.00007 0.05907 D82 -3.08177 0.00000 0.00000 0.00006 0.00006 -3.08171 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-6.049069D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200593 5.357298 7.722655 2 9 0 -0.349904 7.417962 1.469589 3 9 0 2.952299 10.149497 4.814117 4 8 0 2.729727 5.925650 5.047758 5 1 0 1.785116 5.732440 4.980044 6 7 0 5.158141 6.088272 1.631991 7 7 0 4.906023 8.150107 2.525595 8 7 0 4.745841 7.199214 3.471119 9 7 0 1.882667 7.727846 8.746253 10 7 0 -0.105215 9.146642 15.942556 11 6 0 5.151707 7.433654 1.444600 12 6 0 4.894486 5.980062 2.920987 13 6 0 4.414065 7.548998 4.828431 14 6 0 2.914209 7.317104 5.135080 15 6 0 2.014234 8.094535 4.123084 16 6 0 1.193727 7.391119 3.236040 17 6 0 0.433841 8.105591 2.322569 18 6 0 0.417242 9.501113 2.306391 19 6 0 1.256608 10.199069 3.160025 20 6 0 2.045123 9.486327 4.023915 21 6 0 2.562520 7.842270 6.470883 22 6 0 2.206041 7.121810 7.593363 23 6 0 1.769405 5.504774 9.340494 24 6 0 1.643076 6.851461 9.725531 25 6 0 1.270719 7.321067 11.068399 26 6 0 1.070135 6.427766 12.128694 27 6 0 0.716185 6.893108 13.384929 28 6 0 0.558545 8.268829 13.596123 29 6 0 0.758831 9.171480 12.542724 30 6 0 1.112031 8.695792 11.291384 31 6 0 0.192542 8.752917 14.890567 32 1 0 5.339647 7.900371 0.486938 33 1 0 4.803682 5.067486 3.491986 34 1 0 1.168352 6.308372 3.198582 35 1 0 -0.298561 9.996217 1.649586 36 1 0 2.576506 8.920322 6.595970 37 1 0 1.619090 4.621717 9.947161 38 1 0 1.191668 5.359522 11.987074 39 1 0 0.562619 6.197425 14.202351 40 1 0 0.636403 10.235964 12.710058 41 1 0 1.268348 9.385565 10.469740 42 1 0 4.667998 8.597182 4.970541 43 1 0 4.998691 6.932081 5.515115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060609 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785333 4.951203 4.236155 0.000000 5 H 2.799155 4.441011 4.571678 0.966543 0.000000 6 N 6.810110 5.668599 5.611169 4.194175 4.765855 7 N 6.490652 5.410726 3.612745 4.005718 4.648601 8 N 5.286445 5.479104 3.704673 2.858753 3.632378 9 N 2.601601 7.617758 4.740275 4.200511 4.263273 10 N 9.340378 14.577894 11.584312 11.709326 11.636443 11 C 7.241153 5.501690 4.854569 4.595956 5.169857 12 C 5.540840 5.628298 4.973954 3.035176 3.737541 13 C 4.252004 5.830471 2.983213 2.349544 3.199101 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525937 3.617725 2.362279 2.463943 2.523166 16 C 5.027914 2.346032 3.632018 2.790917 2.478407 17 C 6.311533 1.347095 4.089987 4.177306 3.810506 18 C 7.048933 2.372398 3.624307 5.064249 4.818962 19 C 6.719482 3.629463 2.369356 4.898543 4.852067 20 C 5.545604 4.066800 1.373748 3.767672 3.882454 21 C 2.805888 5.803033 2.867072 2.393048 2.697841 22 C 1.769251 6.642377 4.177081 2.860971 2.989476 23 C 1.680796 8.372747 6.592479 4.418929 4.366418 24 C 2.560246 8.511960 6.059133 4.890757 4.877708 25 C 3.989368 9.735140 7.067091 6.350119 6.313194 26 C 4.673010 10.798774 8.420028 7.290132 7.217886 27 C 6.051738 11.974446 9.437325 8.631266 8.551717 28 C 6.758030 12.190246 9.294655 9.125737 9.065019 29 C 6.313457 11.265808 8.093157 8.402046 8.371045 30 C 5.006630 10.011881 6.888747 7.019509 7.004821 31 C 8.181777 13.498111 10.540472 10.550434 10.482273 32 H 8.287127 5.793903 5.429777 5.613580 6.125571 33 H 4.975804 6.014506 5.567988 2.730963 3.430484 34 H 4.736802 2.554547 4.532843 2.450269 1.971217 35 H 8.040367 2.585040 4.539366 6.106358 5.797710 36 H 3.755778 6.091038 2.197064 3.374685 3.660616 37 H 2.414053 9.141398 7.660414 5.190174 5.092497 38 H 4.382146 10.827332 8.803125 7.130234 7.041997 39 H 6.736115 12.823636 10.462714 9.411525 9.314594 40 H 7.149983 11.630222 8.229018 9.037237 9.019667 41 H 4.964121 9.353765 5.950240 6.595797 6.614313 42 H 4.915187 6.231097 2.319003 3.301506 4.064215 43 H 3.896476 6.723825 3.876968 2.525772 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001853 6.929327 6.025301 0.000000 10 N 15.551489 14.356895 13.522647 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005455 15.516452 12 C 1.320126 2.205803 1.345761 6.786717 14.303339 13 C 3.592297 2.430310 1.440389 4.667900 12.103724 14 C 4.337844 3.386832 2.477406 3.778010 11.369506 15 C 4.484951 3.304165 2.947598 4.639554 12.054000 16 C 4.470678 3.855118 3.565053 5.563315 12.892814 17 C 5.183192 4.477009 4.553463 6.595870 13.670349 18 C 5.880342 4.692805 5.039057 6.838404 13.650773 19 C 5.869881 4.233081 4.612012 6.140427 12.897879 20 C 5.192202 3.495024 3.581947 5.041738 12.115831 21 C 5.764428 4.599138 3.765501 2.377520 9.926267 22 C 6.732091 5.833487 4.842466 1.342015 8.896678 23 C 8.440676 7.954810 6.795576 2.303909 7.769468 24 C 8.856835 8.010766 6.990404 1.335829 6.853888 25 C 10.279962 9.321064 8.355237 2.435634 5.383617 26 C 11.269775 10.483320 9.437137 3.713667 4.829004 27 C 12.590087 11.707260 10.705861 4.855387 3.506361 28 C 13.001983 11.894169 11.008780 5.056402 2.591694 29 C 12.161587 10.889687 10.103470 4.214295 3.507998 30 C 10.792314 9.567194 8.752192 2.829928 4.828908 31 C 14.406504 13.246615 12.391543 6.454448 1.162050 32 H 2.151231 2.099171 3.122429 8.955264 16.433985 33 H 2.151099 3.232173 2.132615 6.573976 13.991193 34 H 4.291977 4.220792 3.696796 5.770771 13.118179 35 H 6.711776 5.591351 6.048734 7.763114 14.319502 36 H 6.271079 4.752665 4.175275 2.554825 9.726332 37 H 9.155202 8.850599 7.639318 3.340612 7.706681 38 H 11.112683 10.540559 9.409469 4.073004 5.627613 39 H 13.384494 12.610502 11.561240 5.818395 3.488867 40 H 12.663847 11.238493 10.557809 4.853409 3.490797 41 H 10.203354 8.824311 8.115035 2.468973 5.647608 42 H 4.204853 2.496856 2.051497 4.771773 11.977921 43 H 3.976944 3.229458 2.076828 4.558849 11.818870 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177892 3.769866 2.560140 1.561567 0.000000 16 C 4.344729 3.973154 3.596000 2.563569 1.398167 17 C 4.845677 4.977281 4.736172 3.831991 2.395750 18 C 5.237579 5.728983 5.113319 4.359612 2.798074 19 C 5.075628 5.575959 4.447021 3.867066 2.435270 20 C 4.529591 4.650722 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424133 22 C 6.825063 5.510211 3.564086 2.565696 3.609131 23 C 8.803731 7.155564 5.615317 4.720235 5.829937 24 C 9.012394 7.591628 5.669790 4.785900 5.750687 25 C 10.377488 9.017223 6.990692 6.156732 7.027693 26 C 11.481329 9.980379 8.107581 7.287123 8.231600 27 C 12.749020 11.304244 9.344419 8.548163 9.429217 28 C 13.017456 11.747229 9.604979 8.834262 9.585817 29 C 12.061748 10.948362 8.689276 7.934580 8.580571 30 C 10.717795 9.578398 7.347675 6.561151 7.249828 31 C 14.391935 13.155526 10.978036 10.229299 10.940326 32 H 1.081787 3.132148 4.452946 5.275242 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164413 34 H 4.495535 3.750856 3.837996 2.795636 2.181880 35 H 6.026124 6.686830 6.188924 5.445016 3.883761 36 H 5.947979 5.246300 2.895056 2.195119 2.667066 37 H 9.627041 7.870225 6.525508 5.665560 6.792384 38 H 11.451100 9.812740 8.150081 7.331378 8.366556 39 H 13.614265 12.086418 10.224029 9.433931 10.358467 40 H 12.455980 11.492166 9.143881 8.431395 8.956576 41 H 10.017165 9.040465 6.715124 5.953653 6.519444 42 H 3.744333 3.331859 1.087827 2.177487 2.830778 43 H 4.104153 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541376 4.670024 4.969605 4.268687 2.993038 22 C 4.481470 5.647105 6.067369 5.479547 4.284600 23 C 6.415142 7.602581 8.202297 7.778017 6.647916 24 C 6.527376 7.605192 7.972889 7.379817 6.293853 25 C 7.833051 8.820736 9.069389 8.415787 7.410318 26 C 8.945536 9.968955 10.312583 9.731111 8.717387 27 C 10.172316 11.132190 11.385301 10.759652 9.804053 28 C 10.416581 11.275426 11.357665 10.636036 9.763165 29 C 9.485420 10.280726 10.247334 9.451919 8.621125 30 C 8.160724 9.013763 9.047727 8.270414 7.369648 31 C 11.776454 12.586971 12.608401 11.867149 11.047809 32 H 5.000555 5.242002 5.486607 5.394498 5.087175 33 H 4.300762 5.449140 6.348507 6.247006 5.236292 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395629 2.136302 1.090364 2.177412 3.374948 36 H 3.942038 4.849408 4.837378 3.896543 2.686670 37 H 7.272528 8.466204 9.145180 8.792239 7.676639 38 H 8.983762 10.075607 10.557847 10.066888 9.009485 39 H 11.049126 12.032743 12.347039 11.765532 10.798855 40 H 9.907611 10.605633 10.431889 9.570222 8.831508 41 H 7.503986 8.289218 8.208410 7.354853 6.493242 42 H 4.066158 5.018118 5.097422 4.181100 2.926800 43 H 4.458996 5.692743 6.155120 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380616 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019872 4.726648 3.019098 2.506586 1.400873 27 C 7.218995 5.984498 4.403885 3.775190 2.420118 28 C 7.413967 6.329536 5.216950 4.262233 2.791923 29 C 6.472044 5.549030 4.971948 3.755124 2.420680 30 C 5.105844 4.165289 3.797461 2.476987 1.401704 31 C 8.794154 7.743634 6.621197 5.691853 4.221567 32 H 6.597227 7.805570 9.842305 10.005821 11.351611 33 H 4.647156 5.271554 6.603264 7.213118 8.658088 34 H 3.873565 4.588309 6.223352 6.566686 7.935367 35 H 6.005845 7.061426 9.143281 8.881459 9.916305 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202551 4.841416 2.712797 2.746676 2.167458 39 H 8.153571 6.872703 5.057050 4.651567 3.403768 40 H 6.954638 6.192114 5.917923 4.623381 3.405000 41 H 4.477443 3.778545 4.072689 2.667574 2.149546 42 H 2.693317 3.888078 6.087800 5.899798 7.096044 43 H 2.770716 3.486260 5.205672 5.384631 6.699855 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487105 13.738601 13.958705 12.959228 11.629337 33 H 9.506969 10.858676 11.417678 10.729373 9.360743 34 H 8.931450 10.213130 10.598307 9.781518 8.437795 35 H 11.154321 12.181021 12.101167 10.975369 9.830826 36 H 6.252442 7.325324 7.314285 6.223417 4.923618 37 H 2.884831 4.218140 5.266983 5.308233 4.319969 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300008 9.451065 9.560130 8.541040 7.253115 43 H 7.708912 8.959652 9.316893 8.507563 7.182068 31 32 33 34 35 31 C 0.000000 32 H 15.319401 0.000000 33 H 12.836381 4.164470 0.000000 34 H 11.984595 5.223713 3.852468 0.000000 35 H 13.308289 6.126476 7.329373 4.260449 0.000000 36 H 8.632013 6.781999 5.425806 4.510812 5.821535 37 H 6.598418 10.681196 7.211769 6.970745 10.070371 38 H 4.576424 12.486584 9.235716 8.839595 11.427308 39 H 2.672291 14.623016 11.574770 11.020987 13.143225 40 H 2.674147 13.303389 11.360115 10.304228 11.102507 41 H 4.593617 10.882905 8.934956 7.896129 8.979043 42 H 10.883974 4.586868 3.829267 4.541587 6.136184 43 H 10.691755 5.131900 2.758222 4.519605 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607653 2.210948 0.000000 39 H 8.326281 4.658930 2.450559 0.000000 40 H 6.548052 6.333959 4.960918 4.306063 0.000000 41 H 4.115073 4.805243 4.303163 4.959302 2.478216 42 H 2.668478 7.061650 8.473432 10.384570 8.879160 43 H 3.314865 6.033450 7.671547 9.781950 9.039492 41 42 43 41 H 0.000000 42 H 6.513091 0.000000 43 H 6.669584 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167525 0.0585081 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6472094670 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000064 0.000036 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2525. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2544 1448. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3022. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3195 994. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000198 0.000000087 0.000000148 2 9 -0.000001518 -0.000000378 0.000000746 3 9 -0.000000445 -0.000000166 -0.000000397 4 8 -0.000000485 -0.000000088 -0.000000003 5 1 -0.000000697 -0.000000200 0.000000263 6 7 -0.000001462 -0.000000519 -0.000000903 7 7 -0.000001247 -0.000000656 -0.000000613 8 7 -0.000000968 -0.000000233 -0.000000784 9 7 0.000000532 0.000000350 0.000000020 10 7 0.000002578 0.000000822 0.000000471 11 6 -0.000001555 -0.000000548 -0.000000859 12 6 -0.000001220 -0.000000217 -0.000000416 13 6 -0.000000552 -0.000000301 -0.000000766 14 6 -0.000000380 -0.000000141 -0.000000391 15 6 -0.000000860 -0.000000297 -0.000000016 16 6 -0.000001022 -0.000000277 0.000000307 17 6 -0.000001177 -0.000000219 0.000000494 18 6 -0.000001113 -0.000000147 0.000000467 19 6 -0.000001115 -0.000000841 -0.000000103 20 6 -0.000000903 -0.000000076 -0.000000227 21 6 -0.000000078 0.000000015 -0.000000300 22 6 0.000000087 -0.000000139 0.000000224 23 6 0.000000657 0.000000133 0.000000272 24 6 0.000000805 0.000000147 0.000000223 25 6 0.000001137 0.000000459 0.000000245 26 6 0.000001376 0.000000416 0.000000585 27 6 0.000001744 0.000000766 0.000000506 28 6 0.000001880 0.000000564 0.000000463 29 6 0.000001627 0.000000419 0.000000386 30 6 0.000001264 0.000000509 0.000000200 31 6 0.000002310 0.000000688 0.000000311 32 1 -0.000001793 -0.000000639 -0.000000933 33 1 -0.000001022 -0.000000423 -0.000000523 34 1 -0.000001083 -0.000000274 0.000000379 35 1 -0.000001395 -0.000000421 0.000000532 36 1 -0.000000054 0.000000053 -0.000000201 37 1 0.000000754 0.000000242 0.000000419 38 1 0.000001335 0.000000433 0.000000451 39 1 0.000001997 0.000000671 0.000000517 40 1 0.000001723 0.000000540 0.000000185 41 1 0.000001076 0.000000326 0.000000090 42 1 -0.000000532 -0.000000237 -0.000000763 43 1 -0.000000403 -0.000000201 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002578 RMS 0.000000796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000073 Search for a local minimum. Step number 90 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 90 DE= -3.23D-11 DEPred=-6.05D-12 R= 5.34D+00 Trust test= 5.34D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 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 --- 0.00066 0.00284 0.00400 0.00514 0.00661 Eigenvalues --- 0.01175 0.01515 0.01581 0.01712 0.01796 Eigenvalues --- 0.01813 0.01861 0.01960 0.02072 0.02078 Eigenvalues --- 0.02104 0.02129 0.02139 0.02147 0.02182 Eigenvalues --- 0.02194 0.02201 0.02211 0.02221 0.02351 Eigenvalues --- 0.02366 0.02423 0.02480 0.02510 0.02543 Eigenvalues --- 0.02745 0.03810 0.04707 0.04940 0.05506 Eigenvalues --- 0.05707 0.06160 0.06686 0.07143 0.07364 Eigenvalues --- 0.07640 0.08495 0.09328 0.11189 0.12738 Eigenvalues --- 0.14978 0.15420 0.15761 0.15879 0.15996 Eigenvalues --- 0.16000 0.16005 0.16029 0.16073 0.16132 Eigenvalues --- 0.16177 0.16267 0.18940 0.21075 0.22078 Eigenvalues --- 0.22682 0.23003 0.23329 0.23746 0.23842 Eigenvalues --- 0.23864 0.24091 0.24240 0.24820 0.25022 Eigenvalues --- 0.25148 0.25597 0.25876 0.26501 0.26759 Eigenvalues --- 0.27609 0.28619 0.32209 0.33745 0.34333 Eigenvalues --- 0.34522 0.34700 0.34988 0.35240 0.35351 Eigenvalues --- 0.35368 0.35389 0.35452 0.35537 0.35813 Eigenvalues --- 0.35874 0.35925 0.36203 0.36718 0.40478 Eigenvalues --- 0.40608 0.40859 0.41263 0.42043 0.42527 Eigenvalues --- 0.43356 0.44510 0.45002 0.45714 0.46041 Eigenvalues --- 0.46683 0.46834 0.47089 0.47775 0.49098 Eigenvalues --- 0.50232 0.51071 0.51790 0.52484 0.52676 Eigenvalues --- 0.54060 0.54570 0.54846 0.55852 0.57434 Eigenvalues --- 0.60060 0.66357 1.26789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-7.03266937D-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: 0.21000 0.79000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 -0.00000 0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 -0.00000 -0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 0.00000 -0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.65761 -0.00000 -0.00000 0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 0.00000 2.72194 R13 2.53604 0.00000 -0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 0.00000 -0.00000 2.19596 R16 2.04428 0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 -0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 -0.00000 -0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 -0.00000 0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 -0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 -0.00000 0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 0.00000 -0.00000 0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 -0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 -0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 0.00000 -0.00000 0.00000 -0.00000 2.61635 R45 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 -0.00000 -0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 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0.07026 D59 3.13785 0.00000 -0.00000 -0.00000 -0.00000 3.13785 D60 -0.05385 -0.00000 -0.00000 -0.00000 -0.00000 -0.05385 D61 0.05274 0.00000 0.00000 0.00000 0.00000 0.05274 D62 -3.13896 -0.00000 -0.00000 -0.00000 -0.00000 -3.13896 D63 -3.10807 -0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08437 0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 -0.00000 -0.00000 -0.00000 -0.00000 -0.03646 D68 3.05114 -0.00000 -0.00000 -0.00000 -0.00000 3.05114 D69 3.06302 -0.00000 -0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 0.00000 -0.00000 -0.00000 -0.00000 -0.04059 D71 0.08269 -0.00000 0.00001 0.00000 0.00001 0.08270 D72 -3.11816 0.00000 0.00001 0.00000 0.00001 -3.11815 D73 -3.06582 -0.00000 0.00000 0.00000 0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00314 D76 3.13500 -0.00000 -0.00000 -0.00000 -0.00000 3.13500 D77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.318620D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200617 5.357295 7.722660 2 9 0 -0.349927 7.417938 1.469626 3 9 0 2.952300 10.149494 4.814113 4 8 0 2.729754 5.925646 5.047761 5 1 0 1.785144 5.732430 4.980050 6 7 0 5.158139 6.088290 1.631974 7 7 0 4.906014 8.150122 2.525583 8 7 0 4.745846 7.199227 3.471106 9 7 0 1.882681 7.727843 8.746254 10 7 0 -0.105242 9.146653 15.942542 11 6 0 5.151695 7.433672 1.444585 12 6 0 4.894495 5.980076 2.920971 13 6 0 4.414079 7.549006 4.828422 14 6 0 2.914226 7.317102 5.135082 15 6 0 2.014237 8.094526 4.123093 16 6 0 1.193724 7.391105 3.236060 17 6 0 0.433824 8.105572 2.322596 18 6 0 0.417217 9.501094 2.306417 19 6 0 1.256589 10.199055 3.160041 20 6 0 2.045117 9.486318 4.023922 21 6 0 2.562541 7.842267 6.470886 22 6 0 2.206061 7.121806 7.593366 23 6 0 1.769420 5.504772 9.340496 24 6 0 1.643086 6.851459 9.725531 25 6 0 1.270720 7.321067 11.068396 26 6 0 1.070072 6.427765 12.128678 27 6 0 0.716115 6.893109 13.384910 28 6 0 0.558532 8.268835 13.596115 29 6 0 0.758881 9.171488 12.542729 30 6 0 1.112087 8.695797 11.291392 31 6 0 0.192521 8.752926 14.890556 32 1 0 5.339624 7.900392 0.486922 33 1 0 4.803702 5.067499 3.491970 34 1 0 1.168353 6.308357 3.198603 35 1 0 -0.298597 9.996193 1.649622 36 1 0 2.576525 8.920319 6.595972 37 1 0 1.619109 4.621714 9.947164 38 1 0 1.191556 5.359516 11.987049 39 1 0 0.562499 6.197425 14.202321 40 1 0 0.636496 10.235975 12.710071 41 1 0 1.268453 9.385572 10.469759 42 1 0 4.668006 8.597191 4.970532 43 1 0 4.998713 6.932092 5.515100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060592 0.000000 3 F 5.655957 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799152 4.441007 4.571679 0.966543 0.000000 6 N 6.810121 5.668608 5.611160 4.194176 4.765852 7 N 6.490660 5.410736 3.612735 4.005719 4.648599 8 N 5.286455 5.479111 3.704666 2.858754 3.632377 9 N 2.601601 7.617735 4.740275 4.200511 4.263271 10 N 9.340379 14.577847 11.584308 11.709327 11.636439 11 C 7.241162 5.501701 4.854559 4.595957 5.169855 12 C 5.540852 5.628305 4.973947 3.035177 3.737539 13 C 4.252014 5.830475 2.983210 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525931 3.617725 2.362279 2.463943 2.523164 16 C 5.027902 2.346032 3.632018 2.790917 2.478403 17 C 6.311519 1.347095 4.089987 4.177307 3.810502 18 C 7.048920 2.372398 3.624307 5.064249 4.818959 19 C 6.719473 3.629463 2.369356 4.898543 4.852066 20 C 5.545599 4.066800 1.373748 3.767673 3.882453 21 C 2.805889 5.803027 2.867073 2.393048 2.697842 22 C 1.769250 6.642361 4.177082 2.860972 2.989475 23 C 1.680796 8.372720 6.592480 4.418931 4.366414 24 C 2.560247 8.511931 6.059134 4.890758 4.877705 25 C 3.989369 9.735105 7.067091 6.350121 6.313190 26 C 4.673011 10.798714 8.420031 7.290134 7.217874 27 C 6.051739 11.974385 9.437327 8.631268 8.551706 28 C 6.758031 12.190203 9.294652 9.125738 9.065016 29 C 6.313457 11.265789 8.093151 8.402046 8.371049 30 C 5.006630 10.011868 6.888742 7.019509 7.004826 31 C 8.181778 13.498066 10.540469 10.550435 10.482269 32 H 8.287135 5.793916 5.429766 5.613581 6.125568 33 H 4.975818 6.014510 5.567983 2.730964 3.430482 34 H 4.736789 2.554546 4.532843 2.450270 1.971212 35 H 8.040351 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091034 2.197067 3.374685 3.660618 37 H 2.414053 9.141369 7.660415 5.190175 5.092493 38 H 4.382149 10.827256 8.803132 7.130237 7.041978 39 H 6.736116 12.823560 10.462718 9.411527 9.314578 40 H 7.149984 11.630218 8.229008 9.037237 9.019675 41 H 4.964121 9.353776 5.950231 6.595797 6.614327 42 H 4.915195 6.231102 2.319000 3.301506 4.064215 43 H 3.896492 6.723828 3.876967 2.525770 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929329 6.025307 0.000000 10 N 15.551499 14.356899 13.522656 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005458 15.516457 12 C 1.320126 2.205802 1.345761 6.786724 14.303352 13 C 3.592297 2.430310 1.440389 4.667908 12.103735 14 C 4.337844 3.386831 2.477406 3.778010 11.369505 15 C 4.484951 3.304165 2.947599 4.639545 12.053984 16 C 4.470683 3.855125 3.565058 5.563298 12.892787 17 C 5.183197 4.477016 4.553468 6.595850 13.670310 18 C 5.880344 4.692809 5.039059 6.838384 13.650732 19 C 5.869878 4.233080 4.612011 6.140412 12.897848 20 C 5.192198 3.495021 3.581945 5.041729 12.115813 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440689 7.954819 6.795589 2.303909 7.769470 24 C 8.856845 8.010773 6.990415 1.335829 6.853889 25 C 10.279973 9.321070 8.355248 2.435633 5.383617 26 C 11.269798 10.483339 9.437161 3.713668 4.829004 27 C 12.590108 11.707276 10.705884 4.855388 3.506361 28 C 13.001994 11.894174 11.008790 5.056402 2.591694 29 C 12.161586 10.889680 10.103467 4.214293 3.507998 30 C 10.792312 9.567186 8.752188 2.829926 4.828909 31 C 14.406514 13.246620 12.391552 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955266 16.433987 33 H 2.151099 3.232173 2.132615 6.573986 13.991211 34 H 4.291987 4.220802 3.696805 5.770756 13.118153 35 H 6.711780 5.591357 6.048738 7.763090 14.319451 36 H 6.271076 4.752661 4.175272 2.554824 9.726329 37 H 9.155215 8.850609 7.639331 3.340613 7.706686 38 H 11.112717 10.540590 9.409506 4.073007 5.627612 39 H 13.384523 12.610526 11.561270 5.818396 3.488867 40 H 12.663838 11.238477 10.557796 4.853406 3.490798 41 H 10.203341 8.824291 8.115017 2.468969 5.647608 42 H 4.204853 2.496856 2.051497 4.771779 11.977930 43 H 3.976944 3.229458 2.076828 4.558863 11.818891 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344736 3.973159 3.596003 2.563570 1.398167 17 C 4.845684 4.977285 4.736175 3.831991 2.395750 18 C 5.237582 5.728984 5.113322 4.359612 2.798074 19 C 5.075626 5.575957 4.447021 3.867067 2.435270 20 C 4.529587 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424129 22 C 6.825066 5.510218 3.564093 2.565697 3.609124 23 C 8.803741 7.155579 5.615330 4.720236 5.829928 24 C 9.012402 7.591641 5.669802 4.785901 5.750676 25 C 10.377494 9.017235 6.990704 6.156732 7.027680 26 C 11.481347 9.980406 8.107608 7.287127 8.231581 27 C 12.749037 11.304269 9.344444 8.548165 9.429198 28 C 13.017462 11.747242 9.604990 8.834261 9.585802 29 C 12.061742 10.948363 8.689273 7.934577 8.580562 30 C 10.717789 9.578397 7.347671 6.561148 7.249821 31 C 14.391941 13.155539 10.978047 10.229298 10.940310 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495545 3.750864 3.838001 2.795637 2.181880 35 H 6.026130 6.686833 6.188927 5.445016 3.883761 36 H 5.947975 5.246298 2.895054 2.195119 2.667064 37 H 9.627052 7.870240 6.525520 5.665561 6.792374 38 H 11.451130 9.812779 8.150121 7.331384 8.366534 39 H 13.614289 12.086450 10.224061 9.433935 10.358444 40 H 12.455966 11.492158 9.143868 8.431390 8.956570 41 H 10.017147 9.040452 6.715104 5.953647 6.519444 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541371 4.670019 4.969600 4.268683 2.993036 22 C 4.481458 5.647091 6.067355 5.479538 4.284594 23 C 6.415124 7.602559 8.202275 7.778002 6.647908 24 C 6.527357 7.605167 7.972865 7.379800 6.293843 25 C 7.833028 8.820707 9.069359 8.415765 7.410305 26 C 8.945500 9.968906 10.312535 9.731078 8.717369 27 C 10.172280 11.132140 11.385251 10.759617 9.804034 28 C 10.416555 11.275391 11.357628 10.636009 9.763149 29 C 9.485407 10.280708 10.247315 9.451902 8.621114 30 C 8.160714 9.013751 9.047713 8.270401 7.369639 31 C 11.776427 12.586934 12.608361 11.867119 11.047791 32 H 5.000562 5.242010 5.486611 5.394496 5.087170 33 H 4.300765 5.449143 6.348508 6.247004 5.236289 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942035 4.849404 4.837374 3.896540 2.686669 37 H 7.272510 8.466180 9.145157 8.792224 7.676630 38 H 8.983717 10.075547 10.557789 10.066849 9.009465 39 H 11.049082 12.032683 12.346978 11.765490 10.798832 40 H 9.907607 10.605627 10.431881 9.570212 8.831499 41 H 7.503991 8.289226 8.208416 7.354854 6.493240 42 H 4.066162 5.018122 5.097426 4.181102 2.926800 43 H 4.458998 5.692745 6.155122 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524176 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019099 2.506587 1.400873 27 C 7.218997 5.984499 4.403886 3.775190 2.420118 28 C 7.413967 6.329535 5.216952 4.262233 2.791924 29 C 6.472040 5.549029 4.971950 3.755124 2.420680 30 C 5.105841 4.165288 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842313 10.005826 11.351616 33 H 4.647158 5.271562 6.603282 7.213134 8.658104 34 H 3.873561 4.588298 6.223334 6.566667 7.935345 35 H 6.005839 7.061410 9.143255 8.881430 9.916268 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202557 4.841419 2.712797 2.746678 2.167458 39 H 8.153574 6.872704 5.057051 4.651567 3.403768 40 H 6.954633 6.192112 5.917925 4.623381 3.405000 41 H 4.477436 3.778541 4.072690 2.667574 2.149547 42 H 2.693317 3.888084 6.087811 5.899809 7.096055 43 H 2.770719 3.486272 5.205693 5.384652 6.699876 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487121 13.738615 13.958708 12.959220 11.629330 33 H 9.507000 10.858705 11.417695 10.729378 9.360745 34 H 8.931414 10.213094 10.598283 9.781507 8.437788 35 H 11.154262 12.180959 12.101121 10.975345 9.830808 36 H 6.252444 7.325325 7.314282 6.223411 4.923612 37 H 2.884833 4.218143 5.266988 5.308238 4.319974 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300036 9.451090 9.560140 8.541034 7.253107 43 H 7.708955 8.959692 9.316915 8.507565 7.182066 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836398 4.164470 0.000000 34 H 11.984570 5.223724 3.852474 0.000000 35 H 13.308240 6.126483 7.329375 4.260448 0.000000 36 H 8.632011 6.781995 5.425806 4.510810 5.821530 37 H 6.598423 10.681205 7.211788 6.970726 10.070344 38 H 4.576424 12.486611 9.235759 8.839549 11.427237 39 H 2.672291 14.623037 11.574807 11.020942 13.143150 40 H 2.674147 13.303373 11.360112 10.304226 11.102497 41 H 4.593617 10.882886 8.934947 7.896136 8.979049 42 H 10.883983 4.586868 3.829267 4.541593 6.136188 43 H 10.691777 5.131900 2.758222 4.519609 7.238242 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607660 2.210947 0.000000 39 H 8.326284 4.658932 2.450558 0.000000 40 H 6.548043 6.333965 4.960918 4.306063 0.000000 41 H 4.115062 4.805247 4.303163 4.959302 2.478216 42 H 2.668476 7.061661 8.473474 10.384604 8.879141 43 H 3.314865 6.033470 7.671608 9.782001 9.039480 41 42 43 41 H 0.000000 42 H 6.513064 0.000000 43 H 6.669562 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167519 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475115846 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2932 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2821 1249. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000169 0.000000076 0.000000175 2 9 -0.000001544 -0.000000419 0.000000699 3 9 -0.000000572 -0.000000238 -0.000000473 4 8 -0.000000596 -0.000000194 -0.000000027 5 1 -0.000000546 -0.000000135 0.000000269 6 7 -0.000001522 -0.000000563 -0.000000653 7 7 -0.000001208 -0.000000369 -0.000000884 8 7 -0.000000963 -0.000000407 -0.000000705 9 7 0.000000520 0.000000119 0.000000087 10 7 0.000002564 0.000000848 0.000000547 11 6 -0.000001543 -0.000000515 -0.000000792 12 6 -0.000001158 -0.000000478 -0.000000669 13 6 -0.000000599 -0.000000207 -0.000000562 14 6 -0.000000554 -0.000000226 -0.000000123 15 6 -0.000000743 -0.000000169 0.000000007 16 6 -0.000001027 -0.000000305 0.000000292 17 6 -0.000001298 -0.000000378 0.000000430 18 6 -0.000001277 -0.000000402 0.000000286 19 6 -0.000000926 -0.000000171 0.000000093 20 6 -0.000000703 -0.000000274 -0.000000093 21 6 -0.000000125 -0.000000042 -0.000000091 22 6 0.000000208 0.000000105 -0.000000060 23 6 0.000000627 0.000000243 0.000000299 24 6 0.000000760 0.000000282 0.000000233 25 6 0.000001164 0.000000351 0.000000268 26 6 0.000001452 0.000000490 0.000000365 27 6 0.000001808 0.000000610 0.000000466 28 6 0.000001883 0.000000662 0.000000421 29 6 0.000001604 0.000000503 0.000000285 30 6 0.000001245 0.000000385 0.000000215 31 6 0.000002295 0.000000692 0.000000348 32 1 -0.000001792 -0.000000633 -0.000000917 33 1 -0.000001024 -0.000000335 -0.000000534 34 1 -0.000001075 -0.000000304 0.000000388 35 1 -0.000001426 -0.000000377 0.000000463 36 1 -0.000000054 -0.000000070 -0.000000233 37 1 0.000000779 0.000000278 0.000000402 38 1 0.000001377 0.000000469 0.000000471 39 1 0.000002022 0.000000660 0.000000574 40 1 0.000001686 0.000000522 0.000000191 41 1 0.000001033 0.000000331 0.000000091 42 1 -0.000000513 -0.000000228 -0.000000799 43 1 -0.000000407 -0.000000191 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002564 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000026 Search for a local minimum. Step number 91 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 91 DE= -1.36D-11 DEPred=-3.32D-11 R= 4.11D-01 Trust test= 4.11D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00265 0.00390 0.00507 0.00661 Eigenvalues --- 0.01171 0.01502 0.01578 0.01709 0.01803 Eigenvalues --- 0.01829 0.01850 0.01980 0.02074 0.02079 Eigenvalues --- 0.02101 0.02127 0.02139 0.02147 0.02182 Eigenvalues --- 0.02193 0.02200 0.02211 0.02221 0.02326 Eigenvalues --- 0.02368 0.02423 0.02488 0.02511 0.02553 Eigenvalues --- 0.02742 0.03807 0.04718 0.04957 0.05504 Eigenvalues --- 0.05736 0.06154 0.06690 0.07093 0.07388 Eigenvalues --- 0.07632 0.08495 0.09355 0.11191 0.12719 Eigenvalues --- 0.14827 0.15405 0.15807 0.15875 0.15996 Eigenvalues --- 0.15999 0.16005 0.16033 0.16075 0.16128 Eigenvalues --- 0.16181 0.16291 0.18949 0.21150 0.22076 Eigenvalues --- 0.22696 0.23006 0.23296 0.23747 0.23842 Eigenvalues --- 0.23892 0.24094 0.24274 0.24834 0.25023 Eigenvalues --- 0.25169 0.25595 0.25875 0.26463 0.26761 Eigenvalues --- 0.27619 0.28602 0.32213 0.33473 0.34345 Eigenvalues --- 0.34510 0.34755 0.34987 0.35263 0.35352 Eigenvalues --- 0.35368 0.35385 0.35451 0.35538 0.35841 Eigenvalues --- 0.35882 0.35933 0.36192 0.36710 0.40505 Eigenvalues --- 0.40724 0.40768 0.41257 0.42023 0.42527 Eigenvalues --- 0.43369 0.44280 0.44924 0.45716 0.46049 Eigenvalues --- 0.46675 0.46832 0.47097 0.47785 0.49057 Eigenvalues --- 0.50249 0.50831 0.51822 0.52541 0.52672 Eigenvalues --- 0.54060 0.54501 0.54941 0.55871 0.57388 Eigenvalues --- 0.60097 0.66187 1.26749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.08143876D-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: 0.70595 0.29405 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 0.00000 3.34340 R2 3.17624 -0.00000 -0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 -0.00000 0.00000 -0.00000 0.00000 2.65760 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 -0.00000 -0.00000 0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 0.00000 -0.00000 0.00000 2.54312 R12 2.72194 0.00000 -0.00000 0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 -0.00000 -0.00000 0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 0.00000 2.05569 R20 2.06483 -0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 -0.00000 0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 0.00000 2.79261 R23 2.64215 0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 -0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63752 0.00000 -0.00000 0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 -0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.405940D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200611 5.357296 7.722658 2 9 0 -0.349921 7.417946 1.469617 3 9 0 2.952301 10.149495 4.814114 4 8 0 2.729746 5.925647 5.047760 5 1 0 1.785136 5.732433 4.980048 6 7 0 5.158139 6.088285 1.631978 7 7 0 4.906017 8.150118 2.525586 8 7 0 4.745844 7.199223 3.471109 9 7 0 1.882678 7.727844 8.746254 10 7 0 -0.105236 9.146650 15.942545 11 6 0 5.151698 7.433667 1.444589 12 6 0 4.894492 5.980072 2.920975 13 6 0 4.414075 7.549003 4.828424 14 6 0 2.914222 7.317102 5.135081 15 6 0 2.014236 8.094529 4.123091 16 6 0 1.193725 7.391109 3.236055 17 6 0 0.433829 8.105578 2.322589 18 6 0 0.417225 9.501100 2.306411 19 6 0 1.256595 10.199059 3.160037 20 6 0 2.045120 9.486320 4.023921 21 6 0 2.562536 7.842267 6.470885 22 6 0 2.206056 7.121807 7.593366 23 6 0 1.769416 5.504772 9.340496 24 6 0 1.643084 6.851459 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070091 6.427765 12.128683 27 6 0 0.716135 6.893109 13.384916 28 6 0 0.558535 8.268834 13.596117 29 6 0 0.758865 9.171485 12.542727 30 6 0 1.112070 8.695796 11.291389 31 6 0 0.192526 8.752924 14.890558 32 1 0 5.339630 7.900387 0.486926 33 1 0 4.803696 5.067495 3.491974 34 1 0 1.168352 6.308362 3.198598 35 1 0 -0.298587 9.996200 1.649613 36 1 0 2.576521 8.920319 6.595972 37 1 0 1.619104 4.621715 9.947163 38 1 0 1.191589 5.359518 11.987057 39 1 0 0.562533 6.197425 14.202330 40 1 0 0.636468 10.235972 12.710066 41 1 0 1.268422 9.385569 10.469753 42 1 0 4.668005 8.597188 4.970534 43 1 0 4.998708 6.932088 5.515103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060596 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799153 4.441008 4.571679 0.966543 0.000000 6 N 6.810118 5.668605 5.611162 4.194176 4.765853 7 N 6.490658 5.410733 3.612738 4.005719 4.648600 8 N 5.286453 5.479109 3.704668 2.858754 3.632377 9 N 2.601601 7.617741 4.740275 4.200511 4.263271 10 N 9.340379 14.577858 11.584309 11.709327 11.636440 11 C 7.241160 5.501698 4.854562 4.595956 5.169856 12 C 5.540849 5.628302 4.973949 3.035177 3.737540 13 C 4.252011 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617725 2.362279 2.463943 2.523165 16 C 5.027905 2.346032 3.632018 2.790917 2.478404 17 C 6.311523 1.347095 4.089987 4.177307 3.810504 18 C 7.048923 2.372398 3.624307 5.064249 4.818960 19 C 6.719476 3.629463 2.369356 4.898543 4.852066 20 C 5.545600 4.066800 1.373748 3.767673 3.882454 21 C 2.805889 5.803029 2.867073 2.393048 2.697841 22 C 1.769251 6.642366 4.177082 2.860972 2.989475 23 C 1.680796 8.372727 6.592480 4.418931 4.366415 24 C 2.560247 8.511939 6.059134 4.890758 4.877705 25 C 3.989369 9.735114 7.067091 6.350120 6.313191 26 C 4.673011 10.798731 8.420030 7.290134 7.217877 27 C 6.051739 11.974401 9.437326 8.631268 8.551709 28 C 6.758031 12.190214 9.294653 9.125738 9.065016 29 C 6.313457 11.265793 8.093153 8.402046 8.371047 30 C 5.006630 10.011870 6.888743 7.019509 7.004824 31 C 8.181778 13.498077 10.540469 10.550434 10.482270 32 H 8.287133 5.793912 5.429768 5.613581 6.125569 33 H 4.975815 6.014509 5.567984 2.730964 3.430483 34 H 4.736793 2.554546 4.532843 2.450270 1.971213 35 H 8.040355 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091035 2.197066 3.374685 3.660617 37 H 2.414053 9.141376 7.660415 5.190175 5.092494 38 H 4.382149 10.827277 8.803130 7.130237 7.041984 39 H 6.736116 12.823581 10.462717 9.411526 9.314583 40 H 7.149983 11.630217 8.229011 9.037237 9.019672 41 H 4.964121 9.353771 5.950233 6.595797 6.614322 42 H 4.915193 6.231101 2.319001 3.301506 4.064215 43 H 3.896488 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929329 6.025306 0.000000 10 N 15.551497 14.356898 13.522654 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205802 1.345761 6.786722 14.303349 13 C 3.592297 2.430310 1.440389 4.667906 12.103732 14 C 4.337844 3.386831 2.477406 3.778010 11.369505 15 C 4.484951 3.304165 2.947598 4.639547 12.053988 16 C 4.470682 3.855123 3.565056 5.563303 12.892793 17 C 5.183195 4.477014 4.553466 6.595856 13.670319 18 C 5.880343 4.692808 5.039058 6.838389 13.650742 19 C 5.869878 4.233080 4.612011 6.140415 12.897855 20 C 5.192198 3.495021 3.581945 5.041731 12.115817 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732095 5.833489 4.842470 1.342015 8.896677 23 C 8.440686 7.954816 6.795586 2.303909 7.769469 24 C 8.856843 8.010771 6.990412 1.335829 6.853888 25 C 10.279970 9.321069 8.355245 2.435633 5.383617 26 C 11.269792 10.483334 9.437155 3.713668 4.829003 27 C 12.590103 11.707272 10.705878 4.855388 3.506361 28 C 13.001991 11.894172 11.008788 5.056402 2.591694 29 C 12.161587 10.889682 10.103469 4.214294 3.507998 30 C 10.792313 9.567188 8.752190 2.829926 4.828908 31 C 14.406511 13.246618 12.391550 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573984 13.991206 34 H 4.291984 4.220799 3.696802 5.770760 13.118159 35 H 6.711778 5.591355 6.048737 7.763096 14.319464 36 H 6.271077 4.752662 4.175273 2.554825 9.726329 37 H 9.155212 8.850606 7.639328 3.340613 7.706685 38 H 11.112708 10.540581 9.409496 4.073006 5.627612 39 H 13.384516 12.610519 11.561262 5.818396 3.488867 40 H 12.663841 11.238481 10.557800 4.853407 3.490797 41 H 10.203345 8.824297 8.115022 2.468970 5.647608 42 H 4.204853 2.496856 2.051497 4.771778 11.977928 43 H 3.976944 3.229458 2.076828 4.558860 11.818886 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344734 3.973157 3.596002 2.563570 1.398167 17 C 4.845682 4.977284 4.736174 3.831991 2.395750 18 C 5.237581 5.728983 5.113321 4.359612 2.798074 19 C 5.075626 5.575957 4.447021 3.867067 2.435270 20 C 4.529588 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510216 3.564091 2.565697 3.609126 23 C 8.803738 7.155575 5.615326 4.720236 5.829930 24 C 9.012400 7.591638 5.669799 4.785901 5.750679 25 C 10.377493 9.017232 6.990701 6.156732 7.027684 26 C 11.481342 9.980399 8.107601 7.287126 8.231586 27 C 12.749032 11.304263 9.344437 8.548165 9.429203 28 C 13.017461 11.747238 9.604988 8.834262 9.585806 29 C 12.061744 10.948363 8.689274 7.934578 8.580563 30 C 10.717791 9.578398 7.347672 6.561149 7.249822 31 C 14.391939 13.155536 10.978044 10.229298 10.940314 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495542 3.750862 3.838000 2.795637 2.181880 35 H 6.026128 6.686831 6.188926 5.445016 3.883761 36 H 5.947976 5.246298 2.895054 2.195119 2.667064 37 H 9.627049 7.870237 6.525517 5.665561 6.792377 38 H 11.451122 9.812768 8.150110 7.331383 8.366540 39 H 13.614282 12.086442 10.224052 9.433934 10.358451 40 H 12.455970 11.492161 9.143872 8.431391 8.956571 41 H 10.017152 9.040456 6.715110 5.953649 6.519443 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541372 4.670020 4.969601 4.268684 2.993036 22 C 4.481461 5.647095 6.067359 5.479540 4.284596 23 C 6.415129 7.602565 8.202281 7.778006 6.647910 24 C 6.527362 7.605173 7.972871 7.379804 6.293845 25 C 7.833034 8.820714 9.069366 8.415771 7.410308 26 C 8.945510 9.968920 10.312548 9.731087 8.717374 27 C 10.172289 11.132154 11.385264 10.759626 9.804039 28 C 10.416561 11.275400 11.357637 10.636015 9.763153 29 C 9.485410 10.280712 10.247319 9.451906 8.621116 30 C 8.160716 9.013753 9.047716 8.270404 7.369641 31 C 11.776434 12.586943 12.608371 11.867126 11.047795 32 H 5.000560 5.242007 5.486609 5.394496 5.087171 33 H 4.300764 5.449142 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896540 2.686669 37 H 7.272515 8.466186 9.145163 8.792228 7.676632 38 H 8.983730 10.075564 10.557806 10.066860 9.009471 39 H 11.049094 12.032699 12.346995 11.765502 10.798838 40 H 9.907607 10.605627 10.431881 9.570213 8.831501 41 H 7.503988 8.289222 8.208412 7.354852 6.493240 42 H 4.066161 5.018121 5.097425 4.181102 2.926800 43 H 4.458997 5.692745 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726649 3.019099 2.506586 1.400873 27 C 7.218997 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216952 4.262233 2.791923 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794153 7.743634 6.621198 5.691853 4.221567 32 H 6.597226 7.805572 9.842311 10.005825 11.351615 33 H 4.647158 5.271560 6.603278 7.213130 8.658100 34 H 3.873562 4.588301 6.223338 6.566672 7.935351 35 H 6.005840 7.061414 9.143262 8.881438 9.916278 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202555 4.841419 2.712798 2.746677 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954634 6.192112 5.917924 4.623381 3.405000 41 H 4.477438 3.778542 4.072690 2.667574 2.149547 42 H 2.693317 3.888082 6.087808 5.899806 7.096052 43 H 2.770718 3.486269 5.205687 5.384646 6.699871 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487117 13.738611 13.958707 12.959222 11.629332 33 H 9.506992 10.858698 11.417691 10.729377 9.360745 34 H 8.931424 10.213104 10.598289 9.781509 8.437789 35 H 11.154278 12.180976 12.101133 10.975350 9.830812 36 H 6.252444 7.325324 7.314283 6.223412 4.923614 37 H 2.884833 4.218142 5.266987 5.308237 4.319973 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300028 9.451083 9.560138 8.541036 7.253110 43 H 7.708943 8.959682 9.316910 8.507565 7.182068 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836394 4.164470 0.000000 34 H 11.984576 5.223721 3.852472 0.000000 35 H 13.308252 6.126480 7.329374 4.260448 0.000000 36 H 8.632011 6.781996 5.425806 4.510810 5.821531 37 H 6.598422 10.681203 7.211784 6.970731 10.070351 38 H 4.576424 12.486604 9.235748 8.839562 11.427257 39 H 2.672291 14.623031 11.574797 11.020955 13.143170 40 H 2.674147 13.303377 11.360113 10.304225 11.102497 41 H 4.593617 10.882891 8.934950 7.896133 8.979045 42 H 10.883981 4.586868 3.829267 4.541591 6.136187 43 H 10.691772 5.131900 2.758222 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607658 2.210947 0.000000 39 H 8.326283 4.658932 2.450558 0.000000 40 H 6.548045 6.333963 4.960918 4.306063 0.000000 41 H 4.115065 4.805246 4.303163 4.959302 2.478216 42 H 2.668476 7.061658 8.473462 10.384595 8.879147 43 H 3.314865 6.033465 7.671591 9.781987 9.039484 41 42 43 41 H 0.000000 42 H 6.513072 0.000000 43 H 6.669569 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167521 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474589027 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000014 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1951. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1951. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1123 482. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000164 0.000000081 0.000000209 2 9 -0.000001532 -0.000000406 0.000000718 3 9 -0.000000500 -0.000000180 -0.000000418 4 8 -0.000000560 -0.000000166 -0.000000014 5 1 -0.000000597 -0.000000164 0.000000263 6 7 -0.000001518 -0.000000496 -0.000000720 7 7 -0.000001217 -0.000000440 -0.000000818 8 7 -0.000000975 -0.000000353 -0.000000669 9 7 0.000000520 0.000000149 0.000000060 10 7 0.000002579 0.000000824 0.000000480 11 6 -0.000001532 -0.000000592 -0.000000834 12 6 -0.000001157 -0.000000408 -0.000000652 13 6 -0.000000590 -0.000000239 -0.000000621 14 6 -0.000000507 -0.000000149 -0.000000184 15 6 -0.000000751 -0.000000291 0.000000021 16 6 -0.000001036 -0.000000291 0.000000285 17 6 -0.000001272 -0.000000352 0.000000441 18 6 -0.000001263 -0.000000389 0.000000309 19 6 -0.000000997 -0.000000190 0.000000016 20 6 -0.000000762 -0.000000287 -0.000000134 21 6 -0.000000123 -0.000000055 -0.000000115 22 6 0.000000181 0.000000053 0.000000036 23 6 0.000000634 0.000000215 0.000000259 24 6 0.000000772 0.000000271 0.000000193 25 6 0.000001162 0.000000385 0.000000273 26 6 0.000001437 0.000000473 0.000000396 27 6 0.000001802 0.000000543 0.000000453 28 6 0.000001899 0.000000595 0.000000372 29 6 0.000001633 0.000000547 0.000000211 30 6 0.000001264 0.000000395 0.000000180 31 6 0.000002239 0.000000776 0.000000560 32 1 -0.000001796 -0.000000632 -0.000000909 33 1 -0.000001023 -0.000000366 -0.000000519 34 1 -0.000001075 -0.000000288 0.000000389 35 1 -0.000001412 -0.000000386 0.000000486 36 1 -0.000000054 -0.000000045 -0.000000232 37 1 0.000000779 0.000000280 0.000000406 38 1 0.000001363 0.000000463 0.000000465 39 1 0.000002006 0.000000664 0.000000574 40 1 0.000001694 0.000000549 0.000000207 41 1 0.000001045 0.000000324 0.000000106 42 1 -0.000000517 -0.000000229 -0.000000790 43 1 -0.000000406 -0.000000192 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002579 RMS 0.000000790 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 0.000000013 Search for a local minimum. Step number 92 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 92 DE= 1.23D-11 DEPred=-4.41D-12 R=-2.79D+00 Trust test=-2.79D+00 RLast= 3.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00061 0.00273 0.00393 0.00512 0.00660 Eigenvalues --- 0.01167 0.01507 0.01580 0.01712 0.01803 Eigenvalues --- 0.01824 0.01855 0.01956 0.02069 0.02077 Eigenvalues --- 0.02100 0.02129 0.02139 0.02146 0.02182 Eigenvalues --- 0.02193 0.02200 0.02211 0.02221 0.02328 Eigenvalues --- 0.02366 0.02425 0.02484 0.02511 0.02544 Eigenvalues --- 0.02745 0.03799 0.04710 0.04950 0.05503 Eigenvalues --- 0.05745 0.06154 0.06684 0.07137 0.07372 Eigenvalues --- 0.07650 0.08495 0.09341 0.11291 0.12740 Eigenvalues --- 0.15000 0.15414 0.15788 0.15875 0.15994 Eigenvalues --- 0.16000 0.16005 0.16033 0.16074 0.16131 Eigenvalues --- 0.16183 0.16285 0.18965 0.21069 0.22078 Eigenvalues --- 0.22692 0.23001 0.23344 0.23733 0.23843 Eigenvalues --- 0.23862 0.24097 0.24267 0.24836 0.25022 Eigenvalues --- 0.25162 0.25599 0.25876 0.26486 0.26771 Eigenvalues --- 0.27621 0.28622 0.32209 0.33783 0.34345 Eigenvalues --- 0.34540 0.34735 0.34990 0.35256 0.35352 Eigenvalues --- 0.35367 0.35389 0.35451 0.35540 0.35835 Eigenvalues --- 0.35883 0.35948 0.36214 0.36710 0.40515 Eigenvalues --- 0.40572 0.40901 0.41283 0.42040 0.42527 Eigenvalues --- 0.43363 0.44469 0.44944 0.45718 0.46041 Eigenvalues --- 0.46685 0.46842 0.47089 0.47760 0.49129 Eigenvalues --- 0.50246 0.51044 0.51758 0.52587 0.52654 Eigenvalues --- 0.54023 0.54546 0.54929 0.55857 0.57422 Eigenvalues --- 0.60089 0.66411 1.26775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.31971053D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.14554197D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 -0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95705 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 -0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 -0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 -0.00000 0.00000 -0.00000 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2.09501 A64 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 -0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00000 0.00000 3.13751 D5 -2.86446 0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 -0.00000 0.00000 -0.00000 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0.05901 D82 -3.08174 -0.00000 0.00000 -0.00002 -0.00002 -3.08177 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D87 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.889060D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200620 5.357295 7.722660 2 9 0 -0.349929 7.417935 1.469630 3 9 0 2.952299 10.149494 4.814113 4 8 0 2.729757 5.925646 5.047762 5 1 0 1.785147 5.732428 4.980050 6 7 0 5.158138 6.088292 1.631971 7 7 0 4.906013 8.150124 2.525582 8 7 0 4.745846 7.199229 3.471105 9 7 0 1.882683 7.727843 8.746254 10 7 0 -0.105245 9.146654 15.942540 11 6 0 5.151693 7.433675 1.444583 12 6 0 4.894495 5.980078 2.920969 13 6 0 4.414080 7.549007 4.828421 14 6 0 2.914228 7.317101 5.135082 15 6 0 2.014237 8.094525 4.123094 16 6 0 1.193723 7.391103 3.236062 17 6 0 0.433823 8.105569 2.322599 18 6 0 0.417215 9.501091 2.306420 19 6 0 1.256586 10.199053 3.160042 20 6 0 2.045116 9.486317 4.023923 21 6 0 2.562543 7.842266 6.470886 22 6 0 2.206064 7.121806 7.593367 23 6 0 1.769423 5.504772 9.340497 24 6 0 1.643087 6.851459 9.725531 25 6 0 1.270721 7.321067 11.068396 26 6 0 1.070063 6.427764 12.128676 27 6 0 0.716105 6.893109 13.384907 28 6 0 0.558531 8.268836 13.596114 29 6 0 0.758888 9.171489 12.542731 30 6 0 1.112095 8.695798 11.291393 31 6 0 0.192519 8.752927 14.890554 32 1 0 5.339621 7.900395 0.486920 33 1 0 4.803703 5.067501 3.491968 34 1 0 1.168353 6.308355 3.198606 35 1 0 -0.298601 9.996189 1.649625 36 1 0 2.576527 8.920318 6.595972 37 1 0 1.619112 4.621714 9.947164 38 1 0 1.191540 5.359515 11.987046 39 1 0 0.562482 6.197424 14.202317 40 1 0 0.636510 10.235977 12.710073 41 1 0 1.268468 9.385572 10.469762 42 1 0 4.668006 8.597193 4.970530 43 1 0 4.998716 6.932093 5.515098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060590 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799152 4.441006 4.571679 0.966543 0.000000 6 N 6.810122 5.668608 5.611159 4.194176 4.765852 7 N 6.490661 5.410737 3.612735 4.005719 4.648600 8 N 5.286456 5.479111 3.704666 2.858754 3.632377 9 N 2.601601 7.617733 4.740275 4.200511 4.263271 10 N 9.340380 14.577842 11.584307 11.709327 11.636439 11 C 7.241163 5.501702 4.854558 4.595957 5.169855 12 C 5.540854 5.628304 4.973947 3.035177 3.737538 13 C 4.252015 5.830475 2.983210 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525930 3.617724 2.362279 2.463943 2.523164 16 C 5.027900 2.346032 3.632018 2.790917 2.478402 17 C 6.311517 1.347095 4.089987 4.177307 3.810502 18 C 7.048918 2.372398 3.624307 5.064249 4.818959 19 C 6.719472 3.629463 2.369356 4.898543 4.852066 20 C 5.545599 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803027 2.867073 2.393048 2.697842 22 C 1.769250 6.642360 4.177082 2.860972 2.989475 23 C 1.680796 8.372717 6.592480 4.418931 4.366413 24 C 2.560247 8.511928 6.059134 4.890758 4.877704 25 C 3.989369 9.735102 7.067090 6.350121 6.313190 26 C 4.673012 10.798707 8.420031 7.290134 7.217873 27 C 6.051740 11.974377 9.437326 8.631268 8.551705 28 C 6.758032 12.190199 9.294652 9.125738 9.065015 29 C 6.313457 11.265788 8.093150 8.402046 8.371050 30 C 5.006630 10.011867 6.888741 7.019509 7.004827 31 C 8.181778 13.498062 10.540468 10.550434 10.482269 32 H 8.287136 5.793917 5.429765 5.613582 6.125568 33 H 4.975820 6.014509 5.567982 2.730963 3.430481 34 H 4.736788 2.554546 4.532844 2.450271 1.971211 35 H 8.040349 2.585040 4.539365 6.106358 5.797706 36 H 3.755778 6.091033 2.197067 3.374685 3.660619 37 H 2.414053 9.141366 7.660415 5.190175 5.092492 38 H 4.382149 10.827246 8.803133 7.130237 7.041976 39 H 6.736117 12.823551 10.462718 9.411526 9.314576 40 H 7.149984 11.630219 8.229007 9.037237 9.019677 41 H 4.964121 9.353779 5.950229 6.595797 6.614329 42 H 4.915196 6.231102 2.318999 3.301506 4.064215 43 H 3.896494 6.723828 3.876966 2.525770 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001859 6.929330 6.025308 0.000000 10 N 15.551500 14.356899 13.522657 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005458 15.516458 12 C 1.320126 2.205802 1.345761 6.786725 14.303353 13 C 3.592297 2.430310 1.440389 4.667909 12.103736 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484951 3.304166 2.947599 4.639544 12.053982 16 C 4.470683 3.855126 3.565058 5.563297 12.892784 17 C 5.183197 4.477017 4.553468 6.595848 13.670306 18 C 5.880343 4.692809 5.039059 6.838382 13.650728 19 C 5.869878 4.233080 4.612011 6.140410 12.897844 20 C 5.192197 3.495021 3.581944 5.041728 12.115811 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732097 5.833490 4.842472 1.342015 8.896677 23 C 8.440690 7.954820 6.795590 2.303909 7.769470 24 C 8.856846 8.010774 6.990416 1.335829 6.853889 25 C 10.279974 9.321071 8.355249 2.435633 5.383617 26 C 11.269800 10.483342 9.437165 3.713668 4.829004 27 C 12.590111 11.707279 10.705887 4.855388 3.506361 28 C 13.001995 11.894174 11.008791 5.056402 2.591694 29 C 12.161586 10.889679 10.103467 4.214293 3.507998 30 C 10.792311 9.567185 8.752187 2.829925 4.828909 31 C 14.406515 13.246620 12.391553 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955266 16.433987 33 H 2.151099 3.232173 2.132615 6.573987 13.991212 34 H 4.291988 4.220803 3.696805 5.770755 13.118150 35 H 6.711779 5.591357 6.048738 7.763088 14.319446 36 H 6.271076 4.752661 4.175272 2.554824 9.726328 37 H 9.155217 8.850610 7.639332 3.340613 7.706687 38 H 11.112722 10.540594 9.409511 4.073007 5.627612 39 H 13.384527 12.610529 11.561274 5.818396 3.488867 40 H 12.663836 11.238474 10.557794 4.853406 3.490798 41 H 10.203339 8.824288 8.115014 2.468969 5.647608 42 H 4.204853 2.496856 2.051497 4.771780 11.977931 43 H 3.976945 3.229458 2.076828 4.558865 11.818894 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344737 3.973158 3.596003 2.563570 1.398167 17 C 4.845684 4.977284 4.736175 3.831991 2.395749 18 C 5.237582 5.728983 5.113321 4.359612 2.798073 19 C 5.075626 5.575956 4.447021 3.867067 2.435270 20 C 4.529587 4.650718 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424129 22 C 6.825067 5.510218 3.564094 2.565697 3.609123 23 C 8.803742 7.155580 5.615331 4.720236 5.829926 24 C 9.012402 7.591642 5.669803 4.785901 5.750675 25 C 10.377495 9.017237 6.990705 6.156732 7.027679 26 C 11.481350 9.980409 8.107611 7.287127 8.231579 27 C 12.749039 11.304272 9.344447 8.548166 9.429195 28 C 13.017463 11.747243 9.604991 8.834261 9.585800 29 C 12.061742 10.948362 8.689272 7.934576 8.580561 30 C 10.717788 9.578397 7.347670 6.561147 7.249820 31 C 14.391941 13.155540 10.978048 10.229298 10.940308 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366102 4.164411 34 H 4.495547 3.750864 3.838002 2.795638 2.181880 35 H 6.026129 6.686832 6.188926 5.445016 3.883761 36 H 5.947975 5.246298 2.895054 2.195119 2.667064 37 H 9.627053 7.870242 6.525521 5.665561 6.792373 38 H 11.451134 9.812784 8.150126 7.331385 8.366531 39 H 13.614292 12.086455 10.224066 9.433935 10.358441 40 H 12.455964 11.492157 9.143866 8.431389 8.956570 41 H 10.017145 9.040450 6.715100 5.953646 6.519445 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765267 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541370 4.670018 4.969599 4.268683 2.993036 22 C 4.481457 5.647090 6.067354 5.479537 4.284594 23 C 6.415123 7.602557 8.202273 7.778001 6.647907 24 C 6.527354 7.605164 7.972862 7.379798 6.293842 25 C 7.833026 8.820704 9.069355 8.415763 7.410304 26 C 8.945496 9.968901 10.312530 9.731074 8.717367 27 C 10.172275 11.132134 11.385245 10.759613 9.804031 28 C 10.416552 11.275387 11.357624 10.636006 9.763147 29 C 9.485406 10.280707 10.247314 9.451901 8.621113 30 C 8.160714 9.013751 9.047713 8.270401 7.369639 31 C 11.776424 12.586930 12.608357 11.867116 11.047789 32 H 5.000563 5.242010 5.486611 5.394496 5.087170 33 H 4.300764 5.449141 6.348507 6.247003 5.236288 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942035 4.849404 4.837374 3.896540 2.686669 37 H 7.272508 8.466177 9.145155 8.792222 7.676629 38 H 8.983712 10.075539 10.557782 10.066845 9.009463 39 H 11.049076 12.032675 12.346971 11.765486 10.798830 40 H 9.907607 10.605628 10.431881 9.570212 8.831499 41 H 7.503993 8.289228 8.208418 7.354855 6.493240 42 H 4.066162 5.018122 5.097426 4.181102 2.926800 43 H 4.458998 5.692745 6.155122 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524176 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019100 2.506587 1.400873 27 C 7.218997 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216952 4.262233 2.791924 29 C 6.472039 5.549029 4.971951 3.755124 2.420680 30 C 5.105840 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805573 9.842314 10.005827 11.351617 33 H 4.647158 5.271563 6.603284 7.213135 8.658106 34 H 3.873560 4.588297 6.223332 6.566665 7.935343 35 H 6.005838 7.061409 9.143253 8.881427 9.916265 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202558 4.841420 2.712798 2.746678 2.167458 39 H 8.153574 6.872705 5.057052 4.651567 3.403768 40 H 6.954632 6.192111 5.917925 4.623381 3.405000 41 H 4.477435 3.778541 4.072691 2.667574 2.149547 42 H 2.693317 3.888084 6.087813 5.899810 7.096056 43 H 2.770719 3.486273 5.205695 5.384654 6.699878 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487123 13.738617 13.958708 12.959219 11.629328 33 H 9.507003 10.858709 11.417697 10.729378 9.360745 34 H 8.931409 10.213090 10.598280 9.781506 8.437788 35 H 11.154255 12.180952 12.101117 10.975344 9.830808 36 H 6.252445 7.325325 7.314282 6.223410 4.923611 37 H 2.884834 4.218144 5.266989 5.308239 4.319974 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300040 9.451093 9.560141 8.541032 7.253105 43 H 7.708960 8.959697 9.316917 8.507564 7.182065 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836400 4.164470 0.000000 34 H 11.984567 5.223726 3.852474 0.000000 35 H 13.308235 6.126482 7.329373 4.260448 0.000000 36 H 8.632010 6.781995 5.425805 4.510810 5.821530 37 H 6.598424 10.681206 7.211790 6.970724 10.070341 38 H 4.576424 12.486614 9.235764 8.839543 11.427229 39 H 2.672291 14.623039 11.574812 11.020937 13.143141 40 H 2.674147 13.303370 11.360110 10.304226 11.102498 41 H 4.593617 10.882884 8.934945 7.896138 8.979052 42 H 10.883984 4.586867 3.829267 4.541593 6.136188 43 H 10.691779 5.131900 2.758223 4.519609 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607661 2.210947 0.000000 39 H 8.326284 4.658933 2.450558 0.000000 40 H 6.548042 6.333966 4.960918 4.306063 0.000000 41 H 4.115060 4.805248 4.303163 4.959302 2.478216 42 H 2.668475 7.061662 8.473480 10.384609 8.879138 43 H 3.314865 6.033473 7.671617 9.782008 9.039477 41 42 43 41 H 0.000000 42 H 6.513060 0.000000 43 H 6.669558 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167518 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475695692 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1775. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2844 1234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2800 1228. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 4 cycles NFock= 4 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 0.000000173 0.000000052 0.000000152 2 9 -0.000001529 -0.000000405 0.000000713 3 9 -0.000000575 -0.000000247 -0.000000487 4 8 -0.000000570 -0.000000215 -0.000000032 5 1 -0.000000565 -0.000000132 0.000000273 6 7 -0.000001527 -0.000000541 -0.000000651 7 7 -0.000001207 -0.000000380 -0.000000897 8 7 -0.000000966 -0.000000408 -0.000000680 9 7 0.000000512 0.000000148 0.000000102 10 7 0.000002576 0.000000833 0.000000503 11 6 -0.000001540 -0.000000513 -0.000000803 12 6 -0.000001152 -0.000000484 -0.000000670 13 6 -0.000000606 -0.000000219 -0.000000583 14 6 -0.000000523 -0.000000202 -0.000000159 15 6 -0.000000739 -0.000000157 0.000000014 16 6 -0.000001054 -0.000000318 0.000000273 17 6 -0.000001307 -0.000000353 0.000000412 18 6 -0.000001222 -0.000000310 0.000000331 19 6 -0.000000945 -0.000000395 0.000000084 20 6 -0.000000737 -0.000000147 -0.000000120 21 6 -0.000000115 -0.000000039 -0.000000145 22 6 0.000000198 0.000000084 -0.000000008 23 6 0.000000611 0.000000259 0.000000333 24 6 0.000000748 0.000000247 0.000000264 25 6 0.000001167 0.000000360 0.000000273 26 6 0.000001458 0.000000507 0.000000329 27 6 0.000001820 0.000000525 0.000000448 28 6 0.000001906 0.000000624 0.000000340 29 6 0.000001619 0.000000559 0.000000210 30 6 0.000001256 0.000000342 0.000000196 31 6 0.000002238 0.000000767 0.000000547 32 1 -0.000001791 -0.000000630 -0.000000918 33 1 -0.000001025 -0.000000341 -0.000000524 34 1 -0.000001072 -0.000000310 0.000000392 35 1 -0.000001425 -0.000000390 0.000000474 36 1 -0.000000057 -0.000000037 -0.000000231 37 1 0.000000780 0.000000276 0.000000407 38 1 0.000001382 0.000000466 0.000000470 39 1 0.000002016 0.000000663 0.000000595 40 1 0.000001679 0.000000538 0.000000211 41 1 0.000001030 0.000000335 0.000000097 42 1 -0.000000510 -0.000000219 -0.000000794 43 1 -0.000000407 -0.000000196 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002576 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000025 Search for a local minimum. Step number 93 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 93 Trust test= 0.00D+00 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00065 0.00266 0.00389 0.00509 0.00654 Eigenvalues --- 0.01166 0.01502 0.01579 0.01711 0.01803 Eigenvalues --- 0.01825 0.01851 0.01972 0.02072 0.02078 Eigenvalues --- 0.02101 0.02130 0.02139 0.02147 0.02182 Eigenvalues --- 0.02193 0.02200 0.02211 0.02221 0.02327 Eigenvalues --- 0.02367 0.02424 0.02487 0.02511 0.02549 Eigenvalues --- 0.02745 0.03805 0.04716 0.04954 0.05505 Eigenvalues --- 0.05742 0.06146 0.06684 0.07092 0.07377 Eigenvalues --- 0.07631 0.08495 0.09347 0.11231 0.12734 Eigenvalues --- 0.14938 0.15405 0.15794 0.15878 0.15995 Eigenvalues --- 0.16000 0.16006 0.16034 0.16075 0.16140 Eigenvalues --- 0.16182 0.16288 0.18962 0.21112 0.22078 Eigenvalues --- 0.22696 0.23008 0.23334 0.23740 0.23842 Eigenvalues --- 0.23869 0.24099 0.24259 0.24833 0.25026 Eigenvalues --- 0.25169 0.25600 0.25876 0.26473 0.26770 Eigenvalues --- 0.27613 0.28611 0.32200 0.33662 0.34345 Eigenvalues --- 0.34552 0.34747 0.34990 0.35258 0.35351 Eigenvalues --- 0.35368 0.35390 0.35451 0.35540 0.35840 Eigenvalues --- 0.35885 0.35949 0.36219 0.36721 0.40522 Eigenvalues --- 0.40614 0.40886 0.41280 0.42036 0.42527 Eigenvalues --- 0.43396 0.44419 0.44928 0.45719 0.46020 Eigenvalues --- 0.46682 0.46846 0.47093 0.47764 0.49113 Eigenvalues --- 0.50243 0.50967 0.51780 0.52532 0.52650 Eigenvalues --- 0.54039 0.54516 0.54917 0.55864 0.57430 Eigenvalues --- 0.60093 0.66277 1.26777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.08341263D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.46635616D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 -0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92256 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 -0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 -0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 0.00000 0.00000 0.00001 0.00001 1.84598 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07060 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 -0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 -0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15435 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 -0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 -0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 -0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 -0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 -0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00001 -0.00001 3.08071 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00001 -0.00001 3.13750 D5 -2.86446 0.00000 0.00000 -0.00001 -0.00001 -2.86447 D6 -0.76025 -0.00000 0.00000 -0.00001 -0.00001 -0.76027 D7 1.31340 0.00000 0.00000 -0.00000 -0.00000 1.31339 D8 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00502 -0.00000 0.00000 0.00000 0.00000 -0.00502 D11 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D12 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10797 -0.00000 0.00000 -0.00000 -0.00000 -3.10797 D14 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13258 0.00000 0.00000 -0.00000 -0.00000 -3.13258 D16 0.00642 0.00000 0.00000 -0.00000 -0.00000 0.00642 D17 -3.13658 0.00000 0.00000 -0.00000 -0.00000 -3.13658 D18 3.10576 0.00000 0.00000 0.00000 0.00000 3.10576 D19 -0.03724 0.00000 0.00000 0.00000 0.00000 -0.03724 D20 1.78166 0.00000 0.00000 0.00000 0.00000 1.78166 D21 -0.33354 -0.00000 0.00000 0.00000 0.00000 -0.33353 D22 -2.41290 -0.00000 0.00000 0.00000 0.00000 -2.41289 D23 -1.31351 0.00000 0.00000 0.00000 0.00000 -1.31351 D24 2.85448 -0.00000 0.00000 0.00000 0.00000 2.85448 D25 0.77512 -0.00000 0.00000 0.00000 0.00000 0.77512 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08017 0.00000 0.00000 0.00001 0.00001 -3.08016 D28 -0.00793 -0.00000 0.00000 -0.00001 -0.00001 -0.00794 D29 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D30 1.14861 -0.00000 0.00000 -0.00000 -0.00000 1.14861 D31 -0.97064 -0.00000 0.00000 -0.00000 -0.00000 -0.97064 D32 -3.01505 -0.00000 0.00000 -0.00001 -0.00001 -3.01505 D33 -3.04476 0.00000 0.00000 -0.00000 -0.00000 -3.04477 D34 1.11917 -0.00000 0.00000 -0.00000 -0.00000 1.11917 D35 -0.92523 -0.00000 0.00000 -0.00001 -0.00001 -0.92524 D36 -0.95396 0.00000 0.00000 -0.00000 -0.00000 -0.95396 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16557 0.00000 0.00000 -0.00001 -0.00001 1.16556 D39 -0.04179 0.00000 0.00000 -0.00001 -0.00001 -0.04180 D40 -3.12766 0.00000 0.00000 -0.00001 -0.00001 -3.12767 D41 2.00511 -0.00000 0.00000 -0.00001 -0.00001 2.00510 D42 -1.08076 0.00000 0.00000 -0.00001 -0.00001 -1.08077 D43 -2.17968 -0.00000 0.00000 -0.00001 -0.00001 -2.17970 D44 1.01763 -0.00000 0.00000 -0.00001 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-3.10807 0.00000 0.00000 -0.00000 -0.00000 -3.10808 D64 0.08496 0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 -0.00000 0.00000 -0.00000 -0.00000 0.08436 D66 -3.00578 -0.00000 0.00000 -0.00001 -0.00001 -3.00579 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 -0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00001 -0.00001 0.08269 D72 -3.11815 -0.00000 0.00000 -0.00002 -0.00002 -3.11817 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00001 -0.00001 0.01651 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 0.00000 0.00000 0.00000 0.00000 3.13500 D77 -3.13213 -0.00000 0.00000 0.00001 0.00001 -3.13212 D78 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00025 D79 -3.09285 0.00000 0.00000 0.00011 0.00011 -3.09274 D80 0.04955 0.00000 0.00000 0.00011 0.00011 0.04966 D81 0.05901 0.00000 0.00000 0.00011 0.00011 0.05913 D82 -3.08177 0.00000 0.00000 0.00011 0.00011 -3.08166 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00726 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00360 -0.00000 0.00000 -0.00001 -0.00001 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000496 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-1.844131D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200568 5.357301 7.722650 2 9 0 -0.349877 7.417985 1.469547 3 9 0 2.952296 10.149501 4.814121 4 8 0 2.729697 5.925654 5.047755 5 1 0 1.785085 5.732451 4.980038 6 7 0 5.158140 6.088255 1.632009 7 7 0 4.906034 8.150093 2.525610 8 7 0 4.745834 7.199202 3.471132 9 7 0 1.882652 7.727849 8.746253 10 7 0 -0.105186 9.146630 15.942573 11 6 0 5.151722 7.433637 1.444618 12 6 0 4.894473 5.980048 2.921003 13 6 0 4.414050 7.548990 4.828442 14 6 0 2.914188 7.317107 5.135079 15 6 0 2.014230 8.094544 4.123073 16 6 0 1.193731 7.391133 3.236018 17 6 0 0.433861 8.105610 2.322537 18 6 0 0.417271 9.501132 2.306359 19 6 0 1.256629 10.199082 3.160004 20 6 0 2.045128 9.486335 4.023905 21 6 0 2.562497 7.842274 6.470881 22 6 0 2.206019 7.121813 7.593361 23 6 0 1.769390 5.504777 9.340492 24 6 0 1.643067 6.851463 9.725532 25 6 0 1.270719 7.321067 11.068403 26 6 0 1.070200 6.427768 12.128712 27 6 0 0.716258 6.893106 13.384951 28 6 0 0.558560 8.268823 13.596134 29 6 0 0.758780 9.171472 12.542721 30 6 0 1.111973 8.695787 11.291377 31 6 0 0.192565 8.752908 14.890581 32 1 0 5.339675 7.900352 0.486957 33 1 0 4.803655 5.067473 3.492002 34 1 0 1.168352 6.308386 3.198560 35 1 0 -0.298518 9.996240 1.649543 36 1 0 2.576484 8.920326 6.595968 37 1 0 1.619073 4.621720 9.947160 38 1 0 1.191783 5.359527 11.987101 39 1 0 0.562744 6.197425 14.202384 40 1 0 0.636307 10.235952 12.710045 41 1 0 1.268241 9.385558 10.469722 42 1 0 4.667988 8.597173 4.970552 43 1 0 4.998665 6.932070 5.515131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060630 0.000000 3 F 5.655954 5.436148 0.000000 4 O 2.785331 4.951202 4.236156 0.000000 5 H 2.799158 4.441017 4.571678 0.966543 0.000000 6 N 6.810098 5.668583 5.611177 4.194174 4.765857 7 N 6.490644 5.410716 3.612756 4.005719 4.648606 8 N 5.286434 5.479095 3.704681 2.858753 3.632381 9 N 2.601601 7.617785 4.740274 4.200510 4.263274 10 N 9.340377 14.577948 11.584316 11.709325 11.636447 11 C 7.241144 5.501678 4.854580 4.595956 5.169862 12 C 5.540826 5.628285 4.973961 3.035175 3.737543 13 C 4.251993 5.830466 2.983217 2.349545 3.199102 14 C 3.323495 4.909218 2.850775 1.406344 1.951934 15 C 4.525945 3.617725 2.362279 2.463943 2.523169 16 C 5.027928 2.346032 3.632018 2.790916 2.478413 17 C 6.311551 1.347095 4.089988 4.177306 3.810511 18 C 7.048950 2.372398 3.624308 5.064248 4.818966 19 C 6.719494 3.629463 2.369356 4.898542 4.852069 20 C 5.545611 4.066800 1.373748 3.767672 3.882455 21 C 2.805888 5.803041 2.867071 2.393047 2.697839 22 C 1.769251 6.642396 4.177080 2.860970 2.989477 23 C 1.680796 8.372779 6.592478 4.418927 4.366422 24 C 2.560246 8.511995 6.059132 4.890755 4.877711 25 C 3.989368 9.735181 7.067092 6.350118 6.313197 26 C 4.673009 10.798840 8.420025 7.290130 7.217899 27 C 6.051737 11.974514 9.437324 8.631265 8.551729 28 C 6.758029 12.190295 9.294658 9.125736 9.065023 29 C 6.313456 11.265833 8.093164 8.402045 8.371041 30 C 5.006629 10.011899 6.888753 7.019507 7.004815 31 C 8.181775 13.498163 10.540476 10.550433 10.482277 32 H 8.287120 5.793890 5.429788 5.613581 6.125576 33 H 4.975786 6.014493 5.567992 2.730960 3.430483 34 H 4.736816 2.554548 4.532843 2.450266 1.971224 35 H 8.040387 2.585040 4.539366 6.106358 5.797715 36 H 3.755778 6.091043 2.197063 3.374685 3.660613 37 H 2.414054 9.141432 7.660413 5.190173 5.092502 38 H 4.382145 10.827414 8.803118 7.130232 7.042017 39 H 6.736113 12.823719 10.462712 9.411524 9.314611 40 H 7.149983 11.630232 8.229028 9.037236 9.019657 41 H 4.964121 9.353758 5.950250 6.595796 6.614299 42 H 4.915178 6.231090 2.319007 3.301506 4.064216 43 H 3.896459 6.723821 3.876971 2.525773 3.471673 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001847 6.929324 6.025295 0.000000 10 N 15.551478 14.356890 13.522636 7.599438 0.000000 11 C 1.358385 1.319931 2.080016 8.005452 15.516447 12 C 1.320126 2.205803 1.345761 6.786709 14.303325 13 C 3.592297 2.430310 1.440389 4.667892 12.103712 14 C 4.337845 3.386834 2.477407 3.778010 11.369507 15 C 4.484949 3.304165 2.947596 4.639566 12.054019 16 C 4.470668 3.855112 3.565045 5.563334 12.892846 17 C 5.183181 4.477002 4.553455 6.595895 13.670394 18 C 5.880333 4.692800 5.039051 6.838429 13.650823 19 C 5.869877 4.233080 4.612009 6.140446 12.897916 20 C 5.192203 3.495028 3.581948 5.041750 12.115852 21 C 5.764428 4.599139 3.765500 2.377520 9.926269 22 C 6.732086 5.833484 4.842460 1.342015 8.896678 23 C 8.440662 7.954801 6.795563 2.303909 7.769466 24 C 8.856824 8.010759 6.990393 1.335829 6.853888 25 C 10.279951 9.321058 8.355226 2.435634 5.383616 26 C 11.269751 10.483301 9.437112 3.713666 4.829004 27 C 12.590065 11.707242 10.705838 4.855387 3.506362 28 C 13.001972 11.894163 11.008769 5.056403 2.591694 29 C 12.161588 10.889694 10.103472 4.214297 3.507998 30 C 10.792316 9.567202 8.752196 2.829930 4.828908 31 C 14.406493 13.246610 12.391532 6.454448 1.162050 32 H 2.151231 2.099171 3.122429 8.955263 16.433982 33 H 2.151099 3.232173 2.132615 6.573965 13.991174 34 H 4.291964 4.220784 3.696786 5.770789 13.118208 35 H 6.711765 5.591343 6.048727 7.763144 14.319564 36 H 6.271081 4.752670 4.175277 2.554825 9.726335 37 H 9.155187 8.850589 7.639305 3.340612 7.706676 38 H 11.112649 10.540528 9.409432 4.073001 5.627613 39 H 13.384465 12.610477 11.561209 5.818394 3.488867 40 H 12.663856 11.238510 10.557820 4.853411 3.490797 41 H 10.203367 8.824332 8.115052 2.468977 5.647608 42 H 4.204853 2.496855 2.051497 4.771765 11.977910 43 H 3.976945 3.229457 2.076828 4.558833 11.818846 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317365 3.257512 1.548347 0.000000 15 C 4.177891 3.769863 2.560139 1.561567 0.000000 16 C 4.344722 3.973145 3.595995 2.563569 1.398167 17 C 4.845668 4.977271 4.736168 3.831990 2.395750 18 C 5.237572 5.728975 5.113316 4.359612 2.798074 19 C 5.075627 5.575955 4.447019 3.867066 2.435269 20 C 4.529594 4.650722 3.164234 2.587571 1.395662 21 C 5.668721 4.637632 2.492362 1.477787 2.424137 22 C 6.825060 5.510204 3.564079 2.565696 3.609140 23 C 8.803721 7.155548 5.615303 4.720234 5.829949 24 C 9.012387 7.591615 5.669778 4.785899 5.750701 25 C 10.377480 9.017209 6.990679 6.156732 7.027709 26 C 11.481309 9.980352 8.107553 7.287120 8.231622 27 C 12.749002 11.304219 9.344394 8.548161 9.429240 28 C 13.017450 11.747214 9.604967 8.834263 9.585835 29 C 12.061753 10.948360 8.689277 7.934583 8.580582 30 C 10.717801 9.578398 7.347679 6.561154 7.249838 31 C 14.391930 13.155512 10.978023 10.229300 10.940344 32 H 1.081787 3.132148 4.452946 5.275243 4.931291 33 H 3.148279 1.080315 2.845310 3.366102 4.164409 34 H 4.495524 3.750843 3.837990 2.795634 2.181879 35 H 6.026114 6.686820 6.188920 5.445016 3.883761 36 H 5.947983 5.246301 2.895058 2.195120 2.667069 37 H 9.627030 7.870208 6.525494 5.665559 6.792396 38 H 11.451070 9.812701 8.150040 7.331371 8.366581 39 H 13.614240 12.086384 10.223995 9.433928 10.358493 40 H 12.455994 11.492173 9.143893 8.431400 8.956584 41 H 10.017182 9.040477 6.715143 5.953659 6.519446 42 H 3.744333 3.331860 1.087827 2.177487 2.830775 43 H 4.104153 2.765267 1.092661 2.153541 3.492281 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809681 2.400192 1.385773 0.000000 20 C 2.394894 2.719786 2.366454 1.369694 0.000000 21 C 3.541382 4.670032 4.969613 4.268693 2.993042 22 C 4.481484 5.647122 6.067386 5.479560 4.284608 23 C 6.415164 7.602609 8.202324 7.778037 6.647927 24 C 6.527399 7.605221 7.972920 7.379839 6.293866 25 C 7.833077 8.820772 9.069425 8.415815 7.410334 26 C 8.945577 9.969010 10.312638 9.731150 8.717409 27 C 10.172357 11.132246 11.385359 10.759693 9.804076 28 C 10.416611 11.275468 11.357710 10.636070 9.763185 29 C 9.485436 10.280748 10.247361 9.451941 8.621139 30 C 8.160736 9.013780 9.047748 8.270432 7.369660 31 C 11.776485 12.587015 12.608449 11.867185 11.047830 32 H 5.000548 5.241993 5.486600 5.394497 5.087179 33 H 4.300753 5.449130 6.348500 6.247001 5.236291 34 H 1.083692 2.130001 3.399084 3.891888 3.398425 35 H 3.395629 2.136302 1.090364 2.177412 3.374949 36 H 3.942043 4.849413 4.837384 3.896547 2.686673 37 H 7.272550 8.466232 9.145208 8.792259 7.676650 38 H 8.983812 10.075674 10.557913 10.066932 9.009508 39 H 11.049175 12.032811 12.347107 11.765580 10.798880 40 H 9.907619 10.605643 10.431905 9.570237 8.831519 41 H 7.503983 8.289215 8.208411 7.354857 6.493247 42 H 4.066153 5.018112 5.097417 4.181096 2.926798 43 H 4.458993 5.692740 6.155117 5.497529 4.179881 21 22 23 24 25 21 C 0.000000 22 C 1.380616 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556024 1.470535 0.000000 26 C 6.019869 4.726647 3.019098 2.506585 1.400873 27 C 7.218994 5.984497 4.403884 3.775189 2.420118 28 C 7.413968 6.329536 5.216948 4.262232 2.791923 29 C 6.472047 5.549032 4.971946 3.755124 2.420680 30 C 5.105848 4.165291 3.797459 2.476987 1.401704 31 C 8.794156 7.743635 6.621195 5.691852 4.221567 32 H 6.597229 7.805568 9.842296 10.005815 11.351607 33 H 4.647153 5.271544 6.603244 7.213101 8.658070 34 H 3.873570 4.588322 6.223373 6.566708 7.935391 35 H 6.005854 7.061446 9.143314 8.881496 9.916350 36 H 1.085375 2.089661 4.455310 3.865958 4.925985 37 H 4.831825 3.483582 1.081864 2.240860 2.943639 38 H 6.202545 4.841413 2.712797 2.746675 2.167458 39 H 8.153568 6.872702 5.057049 4.651566 3.403768 40 H 6.954644 6.192117 5.917921 4.623381 3.405000 41 H 4.477450 3.778548 4.072687 2.667574 2.149546 42 H 2.693316 3.888072 6.087788 5.899786 7.096032 43 H 2.770712 3.486247 5.205648 5.384609 6.699831 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429426 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487088 13.738586 13.958701 12.959235 11.629345 33 H 9.506937 10.858645 11.417659 10.729367 9.360739 34 H 8.931490 10.213170 10.598335 9.781531 8.437805 35 H 11.154388 12.181092 12.101223 10.975402 9.830851 36 H 6.252439 7.325322 7.314287 6.223423 4.923624 37 H 2.884830 4.218137 5.266978 5.308228 4.319965 38 H 1.084423 2.128843 3.384370 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874992 3.394877 2.145392 1.084122 42 H 8.299979 9.451038 9.560119 8.541046 7.253123 43 H 7.708866 8.959609 9.316869 8.507559 7.182067 31 32 33 34 35 31 C 0.000000 32 H 15.319398 0.000000 33 H 12.836362 4.164470 0.000000 34 H 11.984624 5.223704 3.852454 0.000000 35 H 13.308348 6.126465 7.329364 4.260450 0.000000 36 H 8.632016 6.782004 5.425806 4.510815 5.821542 37 H 6.598413 10.681186 7.211749 6.970767 10.070406 38 H 4.576425 12.486557 9.235671 8.839646 11.427389 39 H 2.672291 14.622994 11.574731 11.021035 13.143310 40 H 2.674147 13.303405 11.360118 10.304232 11.102526 41 H 4.593617 10.882923 8.934965 7.896124 8.979044 42 H 10.883962 4.586867 3.829268 4.541581 6.136178 43 H 10.691731 5.131899 2.758224 4.519600 7.238236 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607647 2.210950 0.000000 39 H 8.326278 4.658928 2.450559 0.000000 40 H 6.548061 6.333954 4.960919 4.306063 0.000000 41 H 4.115084 4.805238 4.303163 4.959302 2.478217 42 H 2.668481 7.061638 8.473388 10.384533 8.879178 43 H 3.314865 6.033427 7.671482 9.781895 9.039502 41 42 43 41 H 0.000000 42 H 6.513118 0.000000 43 H 6.669606 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167534 0.0585081 0.0553863 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6468495696 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000109 0.000062 -0.000037 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2109 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2011 759. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 6 cycles NFock= 6 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 0.000000192 0.000000099 0.000000208 2 9 -0.000001530 -0.000000402 0.000000690 3 9 -0.000000559 -0.000000268 -0.000000491 4 8 -0.000000489 -0.000000109 -0.000000056 5 1 -0.000000676 -0.000000172 0.000000269 6 7 -0.000001407 -0.000000521 -0.000000798 7 7 -0.000001240 -0.000000473 -0.000000808 8 7 -0.000000909 -0.000000377 -0.000000754 9 7 0.000000563 0.000000162 -0.000000020 10 7 0.000002593 0.000000817 0.000000465 11 6 -0.000001607 -0.000000550 -0.000000804 12 6 -0.000001264 -0.000000321 -0.000000529 13 6 -0.000000653 -0.000000258 -0.000000561 14 6 -0.000000460 -0.000000195 -0.000000246 15 6 -0.000000713 -0.000000368 0.000000158 16 6 -0.000001014 -0.000000267 0.000000273 17 6 -0.000001240 -0.000000276 0.000000487 18 6 -0.000001227 -0.000000496 0.000000319 19 6 -0.000001053 -0.000000143 -0.000000033 20 6 -0.000000689 -0.000000219 -0.000000038 21 6 -0.000000118 0.000000035 -0.000000286 22 6 0.000000101 0.000000013 0.000000167 23 6 0.000000686 0.000000176 0.000000179 24 6 0.000000793 0.000000264 0.000000322 25 6 0.000001141 0.000000435 0.000000192 26 6 0.000001419 0.000000490 0.000000453 27 6 0.000001769 0.000000698 0.000000476 28 6 0.000001914 0.000000574 0.000000368 29 6 0.000001623 0.000000455 0.000000355 30 6 0.000001251 0.000000382 0.000000190 31 6 0.000002254 0.000000732 0.000000445 32 1 -0.000001786 -0.000000641 -0.000000939 33 1 -0.000001032 -0.000000383 -0.000000527 34 1 -0.000001109 -0.000000301 0.000000361 35 1 -0.000001442 -0.000000367 0.000000501 36 1 -0.000000054 -0.000000028 -0.000000198 37 1 0.000000751 0.000000251 0.000000387 38 1 0.000001328 0.000000454 0.000000488 39 1 0.000002005 0.000000663 0.000000561 40 1 0.000001706 0.000000533 0.000000197 41 1 0.000001059 0.000000341 0.000000099 42 1 -0.000000497 -0.000000226 -0.000000783 43 1 -0.000000381 -0.000000215 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002593 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000041 Search for a local minimum. Step number 94 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 94 DE= 4.81D-10 DEPred=-1.84D-11 R=-2.61D+01 Trust test=-2.61D+01 RLast= 2.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00064 0.00275 0.00385 0.00512 0.00661 Eigenvalues --- 0.01168 0.01508 0.01580 0.01712 0.01800 Eigenvalues --- 0.01812 0.01859 0.01959 0.02070 0.02077 Eigenvalues --- 0.02102 0.02129 0.02139 0.02147 0.02182 Eigenvalues --- 0.02194 0.02200 0.02211 0.02221 0.02333 Eigenvalues --- 0.02366 0.02425 0.02484 0.02510 0.02545 Eigenvalues --- 0.02758 0.03805 0.04710 0.04949 0.05502 Eigenvalues --- 0.05747 0.06160 0.06682 0.07112 0.07373 Eigenvalues --- 0.07633 0.08495 0.09342 0.11287 0.12737 Eigenvalues --- 0.14978 0.15413 0.15789 0.15873 0.15992 Eigenvalues --- 0.15999 0.16006 0.16034 0.16076 0.16137 Eigenvalues --- 0.16189 0.16281 0.18939 0.21044 0.22079 Eigenvalues --- 0.22697 0.23000 0.23343 0.23735 0.23825 Eigenvalues --- 0.23867 0.24102 0.24261 0.24840 0.25021 Eigenvalues --- 0.25163 0.25601 0.25876 0.26531 0.26771 Eigenvalues --- 0.27631 0.28621 0.32207 0.33778 0.34343 Eigenvalues --- 0.34538 0.34729 0.34990 0.35256 0.35351 Eigenvalues --- 0.35367 0.35390 0.35451 0.35540 0.35829 Eigenvalues --- 0.35882 0.35942 0.36171 0.36718 0.40512 Eigenvalues --- 0.40552 0.40919 0.41264 0.42043 0.42528 Eigenvalues --- 0.43379 0.44485 0.44953 0.45719 0.46035 Eigenvalues --- 0.46683 0.46844 0.47094 0.47772 0.49132 Eigenvalues --- 0.50244 0.51032 0.51755 0.52568 0.52666 Eigenvalues --- 0.54008 0.54532 0.54941 0.55869 0.57431 Eigenvalues --- 0.60088 0.66353 1.26775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.43065294D-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: 0.47559 0.52441 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 -0.00000 0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 -0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 -0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 -0.00000 0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 -0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 -0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 -0.00000 0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 0.00000 2.95093 R22 2.79261 -0.00000 -0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 0.00000 2.63752 R28 2.61873 0.00000 -0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 -0.00000 0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 -0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 -0.00000 0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 0.00000 2.64884 R38 2.61845 -0.00000 -0.00000 0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 -0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 -0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 -0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 -0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 -0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R46 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 0.00000 1.90745 A3 1.78742 -0.00000 -0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 -0.00000 -0.00000 -0.00000 -0.00000 2.25318 A8 1.95705 0.00000 0.00000 0.00000 0.00000 1.95705 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 0.00000 -0.00000 0.00000 1.92511 A13 2.21694 -0.00000 -0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 -0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 -0.00000 0.00000 0.00000 1.87898 A17 1.90907 0.00000 -0.00000 -0.00000 -0.00000 1.90907 A18 1.92256 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 0.00000 -0.00000 0.00000 -0.00000 1.88522 A20 1.91456 -0.00000 -0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 -0.00000 0.00000 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0.00000 2.10979 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08895 0.00000 0.00000 -0.00000 0.00000 2.08895 A62 2.09922 -0.00000 -0.00000 0.00000 -0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 0.00000 2.09501 A64 2.09799 0.00000 -0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 -0.00000 0.00000 -0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 -0.00000 -0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 -0.00000 -0.00000 0.00000 -0.00000 2.10075 A70 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 -0.00000 -0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 -0.00000 0.00000 -0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08071 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 -0.00000 0.00000 0.00169 D4 3.13750 -0.00000 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0.00000 0.07026 D59 3.13785 -0.00000 -0.00000 -0.00000 -0.00000 3.13785 D60 -0.05385 -0.00000 -0.00000 -0.00000 -0.00000 -0.05385 D61 0.05274 -0.00000 -0.00000 -0.00000 -0.00000 0.05274 D62 -3.13895 -0.00000 -0.00000 -0.00000 -0.00000 -3.13896 D63 -3.10808 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08436 0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00579 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 -0.00000 -0.00000 -0.00000 -0.00000 -0.03646 D68 3.05114 -0.00000 -0.00000 -0.00000 -0.00000 3.05114 D69 3.06302 -0.00000 -0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 -0.00000 -0.00000 -0.00000 -0.00000 -0.04059 D71 0.08269 -0.00000 0.00001 0.00000 0.00001 0.08269 D72 -3.11817 0.00000 0.00001 0.00000 0.00001 -3.11815 D73 -3.06582 -0.00000 0.00000 0.00000 0.00000 -3.06582 D74 0.01651 0.00000 0.00000 0.00000 0.00001 0.01652 D75 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D76 3.13500 -0.00000 -0.00000 -0.00000 -0.00000 3.13500 D77 -3.13212 0.00000 -0.00001 0.00000 -0.00001 -3.13212 D78 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D79 -3.09274 -0.00000 -0.00006 0.00000 -0.00006 -3.09280 D80 0.04966 -0.00000 -0.00006 0.00000 -0.00006 0.04960 D81 0.05913 -0.00000 -0.00006 0.00000 -0.00006 0.05907 D82 -3.08166 -0.00000 -0.00006 0.00000 -0.00006 -3.08171 D83 -3.13860 0.00000 0.00000 -0.00000 0.00000 -3.13860 D84 0.00726 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 -0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 -0.00001 -0.00000 -0.00001 -3.13515 D87 3.13885 0.00000 -0.00000 0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D93 3.13671 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D97 3.13931 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 -0.00000 0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.767668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200598 5.357297 7.722656 2 9 0 -0.349909 7.417960 1.469597 3 9 0 2.952302 10.149496 4.814117 4 8 0 2.729732 5.925649 5.047758 5 1 0 1.785120 5.732439 4.980045 6 7 0 5.158138 6.088275 1.631986 7 7 0 4.906021 8.150109 2.525592 8 7 0 4.745841 7.199216 3.471116 9 7 0 1.882671 7.727845 8.746253 10 7 0 -0.105223 9.146645 15.942553 11 6 0 5.151704 7.433657 1.444596 12 6 0 4.894486 5.980064 2.920983 13 6 0 4.414069 7.548998 4.828429 14 6 0 2.914213 7.317103 5.135081 15 6 0 2.014235 8.094534 4.123086 16 6 0 1.193727 7.391117 3.236045 17 6 0 0.433839 8.105589 2.322575 18 6 0 0.417239 9.501112 2.306398 19 6 0 1.256606 10.199067 3.160029 20 6 0 2.045123 9.486325 4.023917 21 6 0 2.562526 7.842269 6.470884 22 6 0 2.206046 7.121809 7.593364 23 6 0 1.769408 5.504774 9.340494 24 6 0 1.643079 6.851461 9.725531 25 6 0 1.270720 7.321067 11.068399 26 6 0 1.070127 6.427766 12.128692 27 6 0 0.716175 6.893108 13.384927 28 6 0 0.558542 8.268831 13.596121 29 6 0 0.758835 9.171481 12.542724 30 6 0 1.112036 8.695793 11.291384 31 6 0 0.192536 8.752920 14.890564 32 1 0 5.339641 7.900375 0.486934 33 1 0 4.803684 5.067487 3.491982 34 1 0 1.168352 6.308370 3.198587 35 1 0 -0.298567 9.996215 1.649595 36 1 0 2.576512 8.920321 6.595971 37 1 0 1.619094 4.621716 9.947162 38 1 0 1.191654 5.359521 11.987072 39 1 0 0.562603 6.197426 14.202348 40 1 0 0.636411 10.235965 12.710057 41 1 0 1.268360 9.385566 10.469741 42 1 0 4.668001 8.597182 4.970539 43 1 0 4.998696 6.932081 5.515111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060606 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799155 4.441011 4.571678 0.966543 0.000000 6 N 6.810112 5.668599 5.611167 4.194175 4.765854 7 N 6.490653 5.410727 3.612743 4.005718 4.648601 8 N 5.286447 5.479105 3.704672 2.858754 3.632378 9 N 2.601601 7.617753 4.740274 4.200511 4.263272 10 N 9.340378 14.577882 11.584310 11.709327 11.636441 11 C 7.241155 5.501691 4.854567 4.595956 5.169857 12 C 5.540843 5.628298 4.973953 3.035177 3.737541 13 C 4.252006 5.830472 2.983213 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525936 3.617725 2.362279 2.463943 2.523166 16 C 5.027912 2.346032 3.632018 2.790917 2.478407 17 C 6.311531 1.347095 4.089987 4.177306 3.810506 18 C 7.048931 2.372398 3.624307 5.064249 4.818961 19 C 6.719480 3.629463 2.369356 4.898543 4.852067 20 C 5.545603 4.066800 1.373748 3.767672 3.882454 21 C 2.805888 5.803032 2.867072 2.393048 2.697841 22 C 1.769251 6.642374 4.177081 2.860971 2.989476 23 C 1.680796 8.372742 6.592479 4.418930 4.366417 24 C 2.560246 8.511954 6.059133 4.890757 4.877707 25 C 3.989369 9.735133 7.067091 6.350120 6.313192 26 C 4.673010 10.798764 8.420028 7.290133 7.217884 27 C 6.051738 11.974434 9.437325 8.631267 8.551715 28 C 6.758030 12.190236 9.294654 9.125737 9.065018 29 C 6.313457 11.265801 8.093156 8.402046 8.371044 30 C 5.006630 10.011875 6.888746 7.019508 7.004820 31 C 8.181777 13.498101 10.540471 10.550434 10.482272 32 H 8.287129 5.793904 5.429774 5.613580 6.125570 33 H 4.975807 6.014506 5.567986 2.730963 3.430484 34 H 4.736800 2.554547 4.532843 2.450269 1.971217 35 H 8.040364 2.585040 4.539365 6.106358 5.797709 36 H 3.755778 6.091037 2.197065 3.374685 3.660616 37 H 2.414053 9.141392 7.660414 5.190175 5.092496 38 H 4.382148 10.827320 8.803126 7.130236 7.041995 39 H 6.736115 12.823623 10.462714 9.411526 9.314592 40 H 7.149983 11.630216 8.229016 9.037237 9.019666 41 H 4.964120 9.353761 5.950238 6.595796 6.614313 42 H 4.915188 6.231098 2.319002 3.301506 4.064215 43 H 3.896479 6.723825 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001854 6.929327 6.025303 0.000000 10 N 15.551492 14.356896 13.522649 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005455 15.516454 12 C 1.320126 2.205803 1.345761 6.786719 14.303343 13 C 3.592297 2.430310 1.440389 4.667902 12.103727 14 C 4.337844 3.386832 2.477406 3.778010 11.369506 15 C 4.484951 3.304164 2.947598 4.639552 12.053996 16 C 4.470678 3.855119 3.565053 5.563311 12.892808 17 C 5.183192 4.477009 4.553463 6.595866 13.670339 18 C 5.880341 4.692805 5.039057 6.838399 13.650763 19 C 5.869880 4.233080 4.612011 6.140423 12.897871 20 C 5.192200 3.495023 3.581946 5.041736 12.115826 21 C 5.764428 4.599137 3.765501 2.377520 9.926267 22 C 6.732092 5.833488 4.842467 1.342015 8.896677 23 C 8.440679 7.954812 6.795579 2.303909 7.769469 24 C 8.856837 8.010768 6.990407 1.335829 6.853888 25 C 10.279965 9.321066 8.355240 2.435634 5.383617 26 C 11.269779 10.483324 9.437142 3.713667 4.829004 27 C 12.590091 11.707263 10.705866 4.855387 3.506362 28 C 13.001986 11.894170 11.008783 5.056402 2.591694 29 C 12.161588 10.889686 10.103471 4.214295 3.507998 30 C 10.792315 9.567193 8.752193 2.829928 4.828909 31 C 14.406506 13.246616 12.391545 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955264 16.433985 33 H 2.151099 3.232173 2.132615 6.573979 13.991198 34 H 4.291978 4.220794 3.696797 5.770768 13.118173 35 H 6.711776 5.591351 6.048735 7.763109 14.319489 36 H 6.271078 4.752664 4.175274 2.554825 9.726331 37 H 9.155205 8.850601 7.639321 3.340612 7.706683 38 H 11.112690 10.540564 9.409476 4.073005 5.627613 39 H 13.384500 12.610506 11.561246 5.818395 3.488867 40 H 12.663847 11.238491 10.557808 4.853408 3.490797 41 H 10.203353 8.824309 8.115033 2.468972 5.647608 42 H 4.204853 2.496857 2.051497 4.771774 11.977924 43 H 3.976944 3.229458 2.076828 4.558852 11.818876 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769865 2.560140 1.561567 0.000000 16 C 4.344730 3.973155 3.596000 2.563569 1.398167 17 C 4.845677 4.977281 4.736172 3.831991 2.395750 18 C 5.237578 5.728982 5.113320 4.359612 2.798074 19 C 5.075627 5.575958 4.447021 3.867066 2.435270 20 C 4.529590 4.650721 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424132 22 C 6.825064 5.510213 3.564088 2.565697 3.609129 23 C 8.803733 7.155567 5.615320 4.720235 5.829935 24 C 9.012396 7.591631 5.669793 4.785900 5.750685 25 C 10.377489 9.017226 6.990695 6.156732 7.027690 26 C 11.481332 9.980385 8.107586 7.287124 8.231596 27 C 12.749023 11.304250 9.344424 8.548164 9.429214 28 C 13.017458 11.747232 9.604982 8.834262 9.585813 29 C 12.061748 10.948363 8.689277 7.934579 8.580567 30 C 10.717795 9.578399 7.347676 6.561150 7.249825 31 C 14.391937 13.155529 10.978039 10.229299 10.940322 32 H 1.081787 3.132148 4.452946 5.275242 4.931290 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495536 3.750857 3.837997 2.795636 2.181880 35 H 6.026124 6.686830 6.188924 5.445016 3.883761 36 H 5.947978 5.246299 2.895055 2.195119 2.667065 37 H 9.627043 7.870229 6.525511 5.665560 6.792382 38 H 11.451106 9.812747 8.150088 7.331379 8.366553 39 H 13.614269 12.086424 10.224035 9.433932 10.358463 40 H 12.455979 11.492166 9.143881 8.431394 8.956573 41 H 10.017162 9.040464 6.715122 5.953652 6.519442 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541375 4.670023 4.969604 4.268686 2.993037 22 C 4.481468 5.647102 6.067366 5.479545 4.284599 23 C 6.415139 7.602577 8.202292 7.778014 6.647914 24 C 6.527372 7.605186 7.972884 7.379813 6.293850 25 C 7.833046 8.820730 9.069382 8.415782 7.410315 26 C 8.945530 9.968946 10.312574 9.731105 8.717384 27 C 10.172309 11.132181 11.385291 10.759645 9.804049 28 C 10.416575 11.275418 11.357656 10.636029 9.763161 29 C 9.485415 10.280719 10.247327 9.451913 8.621121 30 C 8.160719 9.013757 9.047721 8.270409 7.369645 31 C 11.776448 12.586962 12.608391 11.867141 11.047804 32 H 5.000556 5.242002 5.486606 5.394497 5.087173 33 H 4.300762 5.449140 6.348507 6.247005 5.236291 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395629 2.136302 1.090364 2.177412 3.374948 36 H 3.942038 4.849407 4.837377 3.896541 2.686670 37 H 7.272525 8.466199 9.145175 8.792236 7.676637 38 H 8.983756 10.075598 10.557838 10.066882 9.009481 39 H 11.049118 12.032733 12.347028 11.765524 10.798850 40 H 9.907607 10.605627 10.431883 9.570216 8.831504 41 H 7.503983 8.289215 8.208406 7.354849 6.493239 42 H 4.066159 5.018118 5.097423 4.181100 2.926800 43 H 4.458996 5.692743 6.155120 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019872 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403885 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472043 5.549030 4.971949 3.755124 2.420680 30 C 5.105844 4.165289 3.797461 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221567 32 H 6.597227 7.805571 9.842306 10.005822 11.351613 33 H 4.647157 5.271556 6.603268 7.213122 8.658092 34 H 3.873564 4.588307 6.223348 6.566683 7.935362 35 H 6.005844 7.061422 9.143276 8.881453 9.916296 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943643 38 H 6.202552 4.841417 2.712798 2.746677 2.167458 39 H 8.153571 6.872703 5.057051 4.651567 3.403768 40 H 6.954637 6.192114 5.917923 4.623381 3.405000 41 H 4.477442 3.778544 4.072689 2.667574 2.149546 42 H 2.693317 3.888079 6.087802 5.899801 7.096047 43 H 2.770717 3.486263 5.205676 5.384636 6.699860 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487108 13.738604 13.958705 12.959227 11.629336 33 H 9.506975 10.858682 11.417683 10.729376 9.360745 34 H 8.931444 10.213124 10.598302 9.781513 8.437792 35 H 11.154310 12.181009 12.101156 10.975360 9.830818 36 H 6.252442 7.325324 7.314284 6.223415 4.923617 37 H 2.884832 4.218141 5.266984 5.308234 4.319970 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300013 9.451069 9.560133 8.541041 7.253116 43 H 7.708920 8.959660 9.316899 8.507566 7.182070 31 32 33 34 35 31 C 0.000000 32 H 15.319402 0.000000 33 H 12.836385 4.164470 0.000000 34 H 11.984589 5.223715 3.852468 0.000000 35 H 13.308277 6.126476 7.329373 4.260449 0.000000 36 H 8.632013 6.781998 5.425806 4.510812 5.821534 37 H 6.598419 10.681198 7.211774 6.970741 10.070366 38 H 4.576424 12.486589 9.235724 8.839589 11.427297 39 H 2.672291 14.623019 11.574777 11.020980 13.143211 40 H 2.674147 13.303386 11.360117 10.304224 11.102499 41 H 4.593617 10.882902 8.934956 7.896127 8.979038 42 H 10.883976 4.586868 3.829267 4.541588 6.136184 43 H 10.691761 5.131900 2.758222 4.519606 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607654 2.210949 0.000000 39 H 8.326281 4.658931 2.450558 0.000000 40 H 6.548050 6.333960 4.960918 4.306063 0.000000 41 H 4.115071 4.805243 4.303163 4.959302 2.478216 42 H 2.668478 7.061653 8.473439 10.384575 8.879159 43 H 3.314866 6.033454 7.671557 9.781959 9.039493 41 42 43 41 H 0.000000 42 H 6.513089 0.000000 43 H 6.669584 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167524 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473180856 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000058 -0.000033 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3206 1057. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2167 1835. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000161 0.000000069 0.000000215 2 9 -0.000001530 -0.000000401 0.000000721 3 9 -0.000000507 -0.000000179 -0.000000419 4 8 -0.000000561 -0.000000165 -0.000000011 5 1 -0.000000598 -0.000000166 0.000000265 6 7 -0.000001511 -0.000000539 -0.000000738 7 7 -0.000001221 -0.000000481 -0.000000785 8 7 -0.000000973 -0.000000350 -0.000000687 9 7 0.000000527 0.000000153 0.000000046 10 7 0.000002575 0.000000832 0.000000511 11 6 -0.000001533 -0.000000544 -0.000000833 12 6 -0.000001170 -0.000000368 -0.000000615 13 6 -0.000000576 -0.000000243 -0.000000642 14 6 -0.000000511 -0.000000135 -0.000000188 15 6 -0.000000783 -0.000000291 -0.000000021 16 6 -0.000001020 -0.000000256 0.000000297 17 6 -0.000001264 -0.000000349 0.000000459 18 6 -0.000001279 -0.000000427 0.000000297 19 6 -0.000000998 -0.000000160 0.000000010 20 6 -0.000000740 -0.000000328 -0.000000107 21 6 -0.000000120 -0.000000068 -0.000000101 22 6 0.000000184 0.000000077 0.000000033 23 6 0.000000635 0.000000206 0.000000259 24 6 0.000000771 0.000000261 0.000000172 25 6 0.000001165 0.000000377 0.000000272 26 6 0.000001434 0.000000468 0.000000440 27 6 0.000001796 0.000000638 0.000000479 28 6 0.000001886 0.000000616 0.000000419 29 6 0.000001606 0.000000491 0.000000294 30 6 0.000001245 0.000000434 0.000000207 31 6 0.000002287 0.000000709 0.000000379 32 1 -0.000001792 -0.000000632 -0.000000922 33 1 -0.000001023 -0.000000367 -0.000000524 34 1 -0.000001074 -0.000000283 0.000000388 35 1 -0.000001406 -0.000000381 0.000000483 36 1 -0.000000055 -0.000000045 -0.000000232 37 1 0.000000779 0.000000276 0.000000406 38 1 0.000001368 0.000000454 0.000000461 39 1 0.000002016 0.000000669 0.000000555 40 1 0.000001695 0.000000529 0.000000193 41 1 0.000001043 0.000000325 0.000000095 42 1 -0.000000520 -0.000000237 -0.000000788 43 1 -0.000000410 -0.000000187 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002575 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000014 Search for a local minimum. Step number 95 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 95 DE= -4.67D-10 DEPred=-1.77D-11 R= 2.64D+01 Trust test= 2.64D+01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00062 0.00269 0.00387 0.00511 0.00659 Eigenvalues --- 0.01170 0.01505 0.01581 0.01711 0.01803 Eigenvalues --- 0.01825 0.01852 0.01969 0.02071 0.02078 Eigenvalues --- 0.02102 0.02130 0.02139 0.02147 0.02182 Eigenvalues --- 0.02194 0.02200 0.02211 0.02221 0.02329 Eigenvalues --- 0.02367 0.02425 0.02487 0.02510 0.02550 Eigenvalues --- 0.02757 0.03809 0.04714 0.04955 0.05506 Eigenvalues --- 0.05752 0.06147 0.06683 0.07098 0.07381 Eigenvalues --- 0.07640 0.08495 0.09349 0.11273 0.12734 Eigenvalues --- 0.14932 0.15404 0.15799 0.15873 0.15996 Eigenvalues --- 0.15999 0.16006 0.16036 0.16076 0.16137 Eigenvalues --- 0.16189 0.16293 0.18960 0.21098 0.22079 Eigenvalues --- 0.22694 0.23002 0.23336 0.23742 0.23847 Eigenvalues --- 0.23871 0.24105 0.24264 0.24841 0.25024 Eigenvalues --- 0.25168 0.25603 0.25876 0.26526 0.26772 Eigenvalues --- 0.27624 0.28618 0.32209 0.33675 0.34346 Eigenvalues --- 0.34563 0.34748 0.34991 0.35257 0.35353 Eigenvalues --- 0.35368 0.35390 0.35452 0.35538 0.35833 Eigenvalues --- 0.35883 0.35937 0.36215 0.36738 0.40517 Eigenvalues --- 0.40607 0.40866 0.41269 0.42036 0.42528 Eigenvalues --- 0.43381 0.44411 0.44921 0.45716 0.46049 Eigenvalues --- 0.46683 0.46849 0.47102 0.47784 0.49115 Eigenvalues --- 0.50250 0.50970 0.51779 0.52543 0.52681 Eigenvalues --- 0.54043 0.54531 0.54935 0.55881 0.57427 Eigenvalues --- 0.60085 0.66290 1.26771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.92248469D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.80146 0.19854 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 -0.00000 0.00000 3.34340 R2 3.17624 -0.00000 -0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 0.00000 -0.00000 0.00000 0.00000 1.82650 R6 2.65761 0.00000 0.00000 -0.00000 0.00000 2.65761 R7 2.56698 -0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49468 0.00000 -0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 -0.00000 0.00000 0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 -0.00000 0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 0.00000 2.53604 R14 2.52435 -0.00000 -0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 -0.00000 0.00000 2.19596 R16 2.04428 0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 -0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 -0.00000 -0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 0.00000 -0.00000 0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 -0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 -0.00000 -0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 -0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 -0.00000 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-0.00361 D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00200 0.00000 -0.00000 0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.800384D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200593 5.357297 7.722655 2 9 0 -0.349904 7.417966 1.469590 3 9 0 2.952302 10.149496 4.814119 4 8 0 2.729726 5.925649 5.047758 5 1 0 1.785115 5.732440 4.980044 6 7 0 5.158138 6.088272 1.631989 7 7 0 4.906023 8.150107 2.525595 8 7 0 4.745840 7.199213 3.471118 9 7 0 1.882668 7.727845 8.746253 10 7 0 -0.105217 9.146643 15.942555 11 6 0 5.151706 7.433654 1.444599 12 6 0 4.894483 5.980061 2.920985 13 6 0 4.414066 7.548995 4.828431 14 6 0 2.914209 7.317103 5.135080 15 6 0 2.014235 8.094535 4.123085 16 6 0 1.193728 7.391120 3.236041 17 6 0 0.433842 8.105593 2.322570 18 6 0 0.417245 9.501116 2.306393 19 6 0 1.256611 10.199070 3.160027 20 6 0 2.045125 9.486327 4.023916 21 6 0 2.562522 7.842269 6.470884 22 6 0 2.206042 7.121809 7.593364 23 6 0 1.769405 5.504774 9.340494 24 6 0 1.643077 6.851461 9.725531 25 6 0 1.270719 7.321067 11.068399 26 6 0 1.070141 6.427767 12.128696 27 6 0 0.716190 6.893109 13.384931 28 6 0 0.558544 8.268830 13.596123 29 6 0 0.758823 9.171480 12.542722 30 6 0 1.112023 8.695792 11.291382 31 6 0 0.192540 8.752918 14.890566 32 1 0 5.339646 7.900372 0.486938 33 1 0 4.803679 5.067484 3.491983 34 1 0 1.168351 6.308373 3.198582 35 1 0 -0.298558 9.996220 1.649589 36 1 0 2.576509 8.920321 6.595971 37 1 0 1.619089 4.621717 9.947161 38 1 0 1.191679 5.359523 11.987078 39 1 0 0.562630 6.197427 14.202354 40 1 0 0.636389 10.235963 12.710053 41 1 0 1.268336 9.385564 10.469736 42 1 0 4.668000 8.597179 4.970542 43 1 0 4.998691 6.932077 5.515113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060610 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799155 4.441012 4.571678 0.966543 0.000000 6 N 6.810111 5.668596 5.611168 4.194175 4.765855 7 N 6.490652 5.410725 3.612744 4.005719 4.648602 8 N 5.286445 5.479103 3.704673 2.858754 3.632379 9 N 2.601601 7.617758 4.740274 4.200511 4.263272 10 N 9.340378 14.577891 11.584310 11.709326 11.636442 11 C 7.241154 5.501689 4.854568 4.595956 5.169858 12 C 5.540841 5.628296 4.973954 3.035177 3.737541 13 C 4.252004 5.830471 2.983213 2.349544 3.199101 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525937 3.617725 2.362279 2.463943 2.523166 16 C 5.027914 2.346032 3.632018 2.790916 2.478408 17 C 6.311534 1.347095 4.089987 4.177306 3.810506 18 C 7.048933 2.372397 3.624307 5.064249 4.818962 19 C 6.719482 3.629464 2.369356 4.898543 4.852068 20 C 5.545604 4.066800 1.373748 3.767672 3.882454 21 C 2.805888 5.803033 2.867071 2.393048 2.697841 22 C 1.769251 6.642377 4.177080 2.860971 2.989476 23 C 1.680796 8.372748 6.592478 4.418930 4.366418 24 C 2.560246 8.511960 6.059132 4.890757 4.877708 25 C 3.989368 9.735140 7.067090 6.350119 6.313193 26 C 4.673010 10.798776 8.420026 7.290133 7.217887 27 C 6.051738 11.974447 9.437324 8.631267 8.551718 28 C 6.758030 12.190244 9.294654 9.125737 9.065019 29 C 6.313456 11.265804 8.093156 8.402045 8.371043 30 C 5.006630 10.011876 6.888746 7.019508 7.004819 31 C 8.181777 13.498109 10.540470 10.550434 10.482272 32 H 8.287128 5.793902 5.429776 5.613581 6.125571 33 H 4.975804 6.014503 5.567987 2.730963 3.430484 34 H 4.736803 2.554547 4.532843 2.450269 1.971218 35 H 8.040367 2.585040 4.539366 6.106358 5.797710 36 H 3.755778 6.091037 2.197064 3.374685 3.660616 37 H 2.414053 9.141398 7.660413 5.190175 5.092497 38 H 4.382147 10.827337 8.803124 7.130235 7.042000 39 H 6.736115 12.823639 10.462713 9.411526 9.314596 40 H 7.149983 11.630215 8.229017 9.037236 9.019664 41 H 4.964120 9.353757 5.950239 6.595796 6.614310 42 H 4.915187 6.231097 2.319003 3.301506 4.064215 43 H 3.896476 6.723824 3.876969 2.525772 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001854 6.929327 6.025302 0.000000 10 N 15.551490 14.356895 13.522647 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005455 15.516452 12 C 1.320126 2.205802 1.345761 6.786718 14.303340 13 C 3.592297 2.430310 1.440389 4.667901 12.103725 14 C 4.337844 3.386832 2.477406 3.778010 11.369506 15 C 4.484950 3.304164 2.947598 4.639554 12.053999 16 C 4.470676 3.855118 3.565052 5.563314 12.892813 17 C 5.183190 4.477008 4.553461 6.595870 13.670346 18 C 5.880340 4.692804 5.039056 6.838403 13.650771 19 C 5.869879 4.233080 4.612011 6.140426 12.897876 20 C 5.192201 3.495024 3.581946 5.041738 12.115829 21 C 5.764428 4.599137 3.765501 2.377520 9.926267 22 C 6.732092 5.833487 4.842466 1.342015 8.896677 23 C 8.440677 7.954810 6.795577 2.303909 7.769468 24 C 8.856836 8.010766 6.990405 1.335829 6.853888 25 C 10.279963 9.321064 8.355238 2.435634 5.383617 26 C 11.269775 10.483320 9.437137 3.713667 4.829004 27 C 12.590088 11.707259 10.705861 4.855387 3.506361 28 C 13.001984 11.894169 11.008781 5.056402 2.591694 29 C 12.161589 10.889688 10.103472 4.214295 3.507998 30 C 10.792316 9.567195 8.752194 2.829928 4.828908 31 C 14.406505 13.246615 12.391543 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955264 16.433984 33 H 2.151099 3.232173 2.132615 6.573977 13.991195 34 H 4.291976 4.220792 3.696795 5.770771 13.118178 35 H 6.711774 5.591350 6.048733 7.763113 14.319499 36 H 6.271079 4.752665 4.175274 2.554825 9.726331 37 H 9.155203 8.850600 7.639319 3.340612 7.706682 38 H 11.112684 10.540558 9.409468 4.073004 5.627612 39 H 13.384495 12.610501 11.561240 5.818395 3.488867 40 H 12.663849 11.238494 10.557811 4.853409 3.490797 41 H 10.203356 8.824313 8.115037 2.468973 5.647608 42 H 4.204853 2.496856 2.051497 4.771773 11.977921 43 H 3.976944 3.229458 2.076828 4.558850 11.818872 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769865 2.560140 1.561567 0.000000 16 C 4.344728 3.973153 3.595999 2.563569 1.398167 17 C 4.845676 4.977279 4.736172 3.831991 2.395749 18 C 5.237577 5.728981 5.113319 4.359612 2.798074 19 C 5.075627 5.575957 4.447021 3.867067 2.435270 20 C 4.529590 4.650721 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424132 22 C 6.825063 5.510212 3.564087 2.565696 3.609131 23 C 8.803731 7.155565 5.615317 4.720235 5.829937 24 C 9.012395 7.591629 5.669791 4.785900 5.750687 25 C 10.377488 9.017224 6.990693 6.156732 7.027692 26 C 11.481328 9.980380 8.107581 7.287123 8.231600 27 C 12.749020 11.304245 9.344419 8.548163 9.429217 28 C 13.017457 11.747230 9.604980 8.834262 9.585816 29 C 12.061749 10.948364 8.689278 7.934580 8.580569 30 C 10.717796 9.578400 7.347677 6.561151 7.249826 31 C 14.391936 13.155527 10.978036 10.229299 10.940325 32 H 1.081787 3.132148 4.452946 5.275242 4.931290 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495534 3.750854 3.837996 2.795636 2.181880 35 H 6.026122 6.686828 6.188924 5.445016 3.883761 36 H 5.947978 5.246299 2.895056 2.195119 2.667065 37 H 9.627042 7.870226 6.525508 5.665560 6.792384 38 H 11.451100 9.812740 8.150080 7.331378 8.366557 39 H 13.614264 12.086418 10.224028 9.433931 10.358468 40 H 12.455982 11.492168 9.143884 8.431395 8.956573 41 H 10.017166 9.040467 6.715127 5.953653 6.519441 42 H 3.744333 3.331859 1.087827 2.177487 2.830778 43 H 4.104153 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541376 4.670024 4.969605 4.268687 2.993038 22 C 4.481470 5.647105 6.067368 5.479547 4.284600 23 C 6.415143 7.602582 8.202296 7.778017 6.647916 24 C 6.527376 7.605191 7.972889 7.379817 6.293852 25 C 7.833050 8.820735 9.069387 8.415786 7.410317 26 C 8.945538 9.968956 10.312584 9.731111 8.717387 27 C 10.172317 11.132191 11.385301 10.759651 9.804052 28 C 10.416580 11.275424 11.357662 10.636034 9.763163 29 C 9.485417 10.280721 10.247330 9.451915 8.621122 30 C 8.160721 9.013759 9.047723 8.270410 7.369646 31 C 11.776453 12.586969 12.608399 11.867146 11.047807 32 H 5.000554 5.242001 5.486605 5.394497 5.087174 33 H 4.300760 5.449138 6.348505 6.247004 5.236291 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395629 2.136301 1.090364 2.177412 3.374948 36 H 3.942038 4.849407 4.837377 3.896542 2.686670 37 H 7.272528 8.466204 9.145180 8.792239 7.676638 38 H 8.983766 10.075611 10.557851 10.066890 9.009485 39 H 11.049128 12.032746 12.347040 11.765533 10.798855 40 H 9.907607 10.605626 10.431883 9.570216 8.831504 41 H 7.503981 8.289211 8.208403 7.354848 6.493239 42 H 4.066158 5.018118 5.097422 4.181100 2.926800 43 H 4.458996 5.692743 6.155120 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380616 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019872 4.726648 3.019099 2.506586 1.400873 27 C 7.218995 5.984498 4.403885 3.775190 2.420118 28 C 7.413967 6.329536 5.216950 4.262233 2.791923 29 C 6.472043 5.549030 4.971949 3.755124 2.420680 30 C 5.105844 4.165289 3.797461 2.476987 1.401704 31 C 8.794154 7.743634 6.621197 5.691853 4.221567 32 H 6.597227 7.805570 9.842305 10.005821 11.351612 33 H 4.647157 5.271555 6.603265 7.213120 8.658090 34 H 3.873565 4.588309 6.223352 6.566686 7.935367 35 H 6.005845 7.061425 9.143281 8.881459 9.916303 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202551 4.841416 2.712798 2.746677 2.167458 39 H 8.153571 6.872703 5.057051 4.651567 3.403768 40 H 6.954638 6.192114 5.917923 4.623381 3.405000 41 H 4.477443 3.778544 4.072688 2.667574 2.149547 42 H 2.693317 3.888078 6.087800 5.899798 7.096044 43 H 2.770716 3.486261 5.205672 5.384632 6.699856 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487104 13.738601 13.958705 12.959228 11.629338 33 H 9.506970 10.858678 11.417680 10.729376 9.360745 34 H 8.931452 10.213132 10.598307 9.781515 8.437792 35 H 11.154322 12.181021 12.101164 10.975364 9.830820 36 H 6.252441 7.325323 7.314284 6.223417 4.923618 37 H 2.884832 4.218140 5.266983 5.308233 4.319969 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300007 9.451064 9.560130 8.541042 7.253118 43 H 7.708911 8.959652 9.316895 8.507567 7.182072 31 32 33 34 35 31 C 0.000000 32 H 15.319401 0.000000 33 H 12.836383 4.164470 0.000000 34 H 11.984594 5.223713 3.852466 0.000000 35 H 13.308286 6.126474 7.329371 4.260449 0.000000 36 H 8.632013 6.781999 5.425806 4.510812 5.821534 37 H 6.598418 10.681196 7.211771 6.970745 10.070371 38 H 4.576424 12.486584 9.235717 8.839599 11.427312 39 H 2.672291 14.623015 11.574771 11.020989 13.143227 40 H 2.674147 13.303389 11.360118 10.304224 11.102499 41 H 4.593617 10.882905 8.934959 7.896125 8.979035 42 H 10.883974 4.586867 3.829267 4.541587 6.136184 43 H 10.691757 5.131900 2.758222 4.519605 7.238239 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607653 2.210949 0.000000 39 H 8.326280 4.658931 2.450558 0.000000 40 H 6.548052 6.333959 4.960918 4.306063 0.000000 41 H 4.115073 4.805242 4.303163 4.959302 2.478216 42 H 2.668478 7.061650 8.473429 10.384568 8.879163 43 H 3.314866 6.033451 7.671545 9.781948 9.039497 41 42 43 41 H 0.000000 42 H 6.513095 0.000000 43 H 6.669591 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167526 0.0585082 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6472822380 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000011 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1697 178. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3218 1007. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000165 0.000000072 0.000000208 2 9 -0.000001532 -0.000000404 0.000000718 3 9 -0.000000520 -0.000000190 -0.000000441 4 8 -0.000000566 -0.000000185 -0.000000019 5 1 -0.000000591 -0.000000158 0.000000264 6 7 -0.000001521 -0.000000512 -0.000000714 7 7 -0.000001218 -0.000000448 -0.000000813 8 7 -0.000000970 -0.000000361 -0.000000692 9 7 0.000000524 0.000000118 0.000000056 10 7 0.000002578 0.000000824 0.000000478 11 6 -0.000001535 -0.000000556 -0.000000836 12 6 -0.000001162 -0.000000413 -0.000000618 13 6 -0.000000584 -0.000000243 -0.000000631 14 6 -0.000000505 -0.000000138 -0.000000169 15 6 -0.000000747 -0.000000298 0.000000027 16 6 -0.000001039 -0.000000283 0.000000284 17 6 -0.000001281 -0.000000380 0.000000435 18 6 -0.000001285 -0.000000430 0.000000283 19 6 -0.000000990 -0.000000094 0.000000026 20 6 -0.000000715 -0.000000309 -0.000000089 21 6 -0.000000127 -0.000000057 -0.000000123 22 6 0.000000177 0.000000080 0.000000042 23 6 0.000000637 0.000000229 0.000000265 24 6 0.000000769 0.000000277 0.000000191 25 6 0.000001161 0.000000375 0.000000271 26 6 0.000001435 0.000000482 0.000000381 27 6 0.000001797 0.000000529 0.000000446 28 6 0.000001901 0.000000599 0.000000362 29 6 0.000001643 0.000000552 0.000000206 30 6 0.000001270 0.000000385 0.000000184 31 6 0.000002236 0.000000779 0.000000577 32 1 -0.000001796 -0.000000631 -0.000000915 33 1 -0.000001021 -0.000000363 -0.000000525 34 1 -0.000001074 -0.000000289 0.000000387 35 1 -0.000001415 -0.000000375 0.000000487 36 1 -0.000000053 -0.000000050 -0.000000230 37 1 0.000000778 0.000000285 0.000000401 38 1 0.000001353 0.000000463 0.000000465 39 1 0.000001995 0.000000662 0.000000576 40 1 0.000001701 0.000000549 0.000000212 41 1 0.000001053 0.000000325 0.000000110 42 1 -0.000000517 -0.000000230 -0.000000790 43 1 -0.000000409 -0.000000189 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002578 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000022 Search for a local minimum. Step number 96 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 96 Trust test= 0.00D+00 RLast= 2.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00064 0.00275 0.00387 0.00510 0.00656 Eigenvalues --- 0.01168 0.01509 0.01580 0.01712 0.01801 Eigenvalues --- 0.01815 0.01855 0.01961 0.02071 0.02077 Eigenvalues --- 0.02103 0.02130 0.02139 0.02147 0.02182 Eigenvalues --- 0.02194 0.02200 0.02211 0.02221 0.02338 Eigenvalues --- 0.02367 0.02425 0.02484 0.02510 0.02547 Eigenvalues --- 0.02759 0.03802 0.04711 0.04949 0.05502 Eigenvalues --- 0.05750 0.06142 0.06680 0.07121 0.07369 Eigenvalues --- 0.07646 0.08495 0.09345 0.11325 0.12739 Eigenvalues --- 0.14982 0.15407 0.15777 0.15873 0.15993 Eigenvalues --- 0.16000 0.16006 0.16037 0.16076 0.16133 Eigenvalues --- 0.16191 0.16290 0.18933 0.21050 0.22080 Eigenvalues --- 0.22697 0.23002 0.23352 0.23729 0.23835 Eigenvalues --- 0.23863 0.24107 0.24265 0.24830 0.25023 Eigenvalues --- 0.25162 0.25607 0.25876 0.26530 0.26786 Eigenvalues --- 0.27622 0.28622 0.32216 0.33762 0.34340 Eigenvalues --- 0.34562 0.34728 0.34991 0.35255 0.35353 Eigenvalues --- 0.35368 0.35390 0.35451 0.35538 0.35826 Eigenvalues --- 0.35886 0.35939 0.36183 0.36710 0.40533 Eigenvalues --- 0.40563 0.40915 0.41288 0.42044 0.42529 Eigenvalues --- 0.43371 0.44455 0.44881 0.45713 0.46046 Eigenvalues --- 0.46685 0.46856 0.47100 0.47772 0.49137 Eigenvalues --- 0.50264 0.51013 0.51777 0.52562 0.52668 Eigenvalues --- 0.54034 0.54531 0.54949 0.55902 0.57447 Eigenvalues --- 0.60098 0.66387 1.26781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-8.37111465D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.37948705D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 -0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 -0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 -0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84598 -0.00000 0.00000 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2.01302 -0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 -0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 -0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 -0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 -0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 -0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 -0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00001 0.00001 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00001 0.00001 3.13751 D5 -2.86447 -0.00000 0.00000 0.00001 0.00001 -2.86446 D6 -0.76026 0.00000 0.00000 0.00001 0.00001 -0.76025 D7 1.31340 -0.00000 0.00000 0.00001 0.00001 1.31340 D8 0.00213 0.00000 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0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000405 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-1.327364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200634 5.357294 7.722663 2 9 0 -0.349938 7.417919 1.469644 3 9 0 2.952295 10.149493 4.814111 4 8 0 2.729769 5.925644 5.047764 5 1 0 1.785160 5.732423 4.980053 6 7 0 5.158135 6.088303 1.631964 7 7 0 4.906011 8.150134 2.525577 8 7 0 4.745847 7.199236 3.471100 9 7 0 1.882689 7.727841 8.746255 10 7 0 -0.105257 9.146659 15.942535 11 6 0 5.151689 7.433686 1.444577 12 6 0 4.894496 5.980087 2.920962 13 6 0 4.414085 7.549013 4.828417 14 6 0 2.914235 7.317100 5.135083 15 6 0 2.014237 8.094520 4.123098 16 6 0 1.193722 7.391094 3.236070 17 6 0 0.433816 8.105557 2.322609 18 6 0 0.417204 9.501080 2.306428 19 6 0 1.256577 10.199045 3.160046 20 6 0 2.045112 9.486312 4.023925 21 6 0 2.562551 7.842265 6.470888 22 6 0 2.206073 7.121805 7.593368 23 6 0 1.769433 5.504771 9.340499 24 6 0 1.643093 6.851458 9.725532 25 6 0 1.270722 7.321067 11.068396 26 6 0 1.070029 6.427763 12.128668 27 6 0 0.716067 6.893108 13.384898 28 6 0 0.558525 8.268839 13.596111 29 6 0 0.758918 9.171492 12.542735 30 6 0 1.112128 8.695800 11.291399 31 6 0 0.192510 8.752931 14.890550 32 1 0 5.339613 7.900408 0.486914 33 1 0 4.803707 5.067508 3.491960 34 1 0 1.168355 6.308347 3.198615 35 1 0 -0.298615 9.996174 1.649634 36 1 0 2.576533 8.920317 6.595974 37 1 0 1.619125 4.621712 9.947167 38 1 0 1.191477 5.359511 11.987033 39 1 0 0.562415 6.197423 14.202301 40 1 0 0.636565 10.235983 12.710083 41 1 0 1.268528 9.385576 10.469774 42 1 0 4.668007 8.597200 4.970526 43 1 0 4.998726 6.932102 5.515092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060584 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799152 4.441004 4.571679 0.966543 0.000000 6 N 6.810126 5.668606 5.611155 4.194177 4.765849 7 N 6.490664 5.410742 3.612732 4.005722 4.648601 8 N 5.286460 5.479112 3.704663 2.858755 3.632376 9 N 2.601600 7.617725 4.740275 4.200511 4.263271 10 N 9.340380 14.577825 11.584304 11.709327 11.636438 11 C 7.241167 5.501706 4.854555 4.595959 5.169855 12 C 5.540858 5.628301 4.973943 3.035177 3.737535 13 C 4.252018 5.830476 2.983208 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525928 3.617724 2.362279 2.463944 2.523163 16 C 5.027896 2.346032 3.632018 2.790918 2.478400 17 C 6.311512 1.347095 4.089987 4.177307 3.810500 18 C 7.048914 2.372398 3.624307 5.064249 4.818958 19 C 6.719471 3.629464 2.369356 4.898544 4.852066 20 C 5.545597 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803025 2.867073 2.393048 2.697844 22 C 1.769250 6.642355 4.177082 2.860971 2.989476 23 C 1.680796 8.372707 6.592480 4.418931 4.366412 24 C 2.560247 8.511917 6.059134 4.890757 4.877704 25 C 3.989369 9.735089 7.067090 6.350120 6.313189 26 C 4.673012 10.798680 8.420032 7.290134 7.217866 27 C 6.051741 11.974350 9.437327 8.631267 8.551699 28 C 6.758032 12.190183 9.294650 9.125738 9.065014 29 C 6.313458 11.265786 8.093146 8.402046 8.371053 30 C 5.006630 10.011868 6.888737 7.019509 7.004832 31 C 8.181779 13.498045 10.540465 10.550434 10.482268 32 H 8.287140 5.793923 5.429761 5.613584 6.125569 33 H 4.975824 6.014503 5.567978 2.730961 3.430476 34 H 4.736783 2.554546 4.532844 2.450271 1.971208 35 H 8.040345 2.585040 4.539365 6.106359 5.797706 36 H 3.755778 6.091033 2.197067 3.374685 3.660620 37 H 2.414052 9.141355 7.660415 5.190174 5.092490 38 H 4.382151 10.827209 8.803136 7.130238 7.041965 39 H 6.736117 12.823515 10.462719 9.411526 9.314568 40 H 7.149984 11.630225 8.229001 9.037237 9.019683 41 H 4.964121 9.353793 5.950224 6.595797 6.614338 42 H 4.915199 6.231103 2.318997 3.301506 4.064215 43 H 3.896500 6.723829 3.876965 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001861 6.929331 6.025310 0.000000 10 N 15.551504 14.356901 13.522661 7.599435 0.000000 11 C 1.358385 1.319931 2.080016 8.005459 15.516460 12 C 1.320126 2.205802 1.345761 6.786727 14.303359 13 C 3.592297 2.430310 1.440389 4.667912 12.103741 14 C 4.337843 3.386833 2.477406 3.778009 11.369504 15 C 4.484948 3.304167 2.947598 4.639540 12.053976 16 C 4.470682 3.855130 3.565059 5.563291 12.892773 17 C 5.183194 4.477021 4.553467 6.595842 13.670292 18 C 5.880338 4.692810 5.039057 6.838376 13.650714 19 C 5.869872 4.233079 4.612008 6.140407 12.897835 20 C 5.192192 3.495020 3.581941 5.041726 12.115804 21 C 5.764428 4.599137 3.765501 2.377519 9.926265 22 C 6.732098 5.833492 4.842474 1.342015 8.896677 23 C 8.440695 7.954824 6.795595 2.303909 7.769472 24 C 8.856850 8.010777 6.990420 1.335829 6.853889 25 C 10.279978 9.321074 8.355253 2.435633 5.383617 26 C 11.269811 10.483352 9.437176 3.713669 4.829004 27 C 12.590121 11.707287 10.705897 4.855388 3.506361 28 C 13.001999 11.894177 11.008795 5.056401 2.591694 29 C 12.161583 10.889674 10.103464 4.214292 3.507998 30 C 10.792308 9.567180 8.752183 2.829924 4.828909 31 C 14.406519 13.246622 12.391557 6.454446 1.162050 32 H 2.151231 2.099171 3.122429 8.955267 16.433988 33 H 2.151099 3.232173 2.132615 6.573989 13.991220 34 H 4.291988 4.220810 3.696808 5.770749 13.118140 35 H 6.711773 5.591357 6.048736 7.763082 14.319430 36 H 6.271074 4.752660 4.175271 2.554824 9.726327 37 H 9.155222 8.850614 7.639337 3.340613 7.706690 38 H 11.112739 10.540610 9.409530 4.073009 5.627611 39 H 13.384541 12.610542 11.561290 5.818397 3.488867 40 H 12.663829 11.238465 10.557786 4.853404 3.490798 41 H 10.203330 8.824277 8.115003 2.468967 5.647608 42 H 4.204853 2.496855 2.051497 4.771783 11.977935 43 H 3.976946 3.229457 2.076828 4.558871 11.818903 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257510 1.548347 0.000000 15 C 4.177892 3.769861 2.560141 1.561567 0.000000 16 C 4.344739 3.973156 3.596004 2.563570 1.398167 17 C 4.845686 4.977281 4.736175 3.831991 2.395749 18 C 5.237580 5.728978 5.113321 4.359612 2.798073 19 C 5.075622 5.575951 4.447021 3.867067 2.435271 20 C 4.529584 4.650713 3.164233 2.587572 1.395662 21 C 5.668719 4.637634 2.492366 1.477787 2.424128 22 C 6.825068 5.510220 3.564096 2.565697 3.609121 23 C 8.803746 7.155585 5.615336 4.720236 5.829923 24 C 9.012405 7.591646 5.669808 4.785901 5.750671 25 C 10.377498 9.017242 6.990710 6.156732 7.027674 26 C 11.481359 9.980421 8.107624 7.287128 8.231570 27 C 12.749048 11.304284 9.344459 8.548166 9.429187 28 C 13.017465 11.747248 9.604996 8.834261 9.585795 29 C 12.061738 10.948360 8.689269 7.934574 8.580559 30 C 10.717784 9.578394 7.347665 6.561146 7.249819 31 C 14.391944 13.155545 10.978052 10.229297 10.940302 32 H 1.081787 3.132148 4.452946 5.275242 4.931292 33 H 3.148279 1.080315 2.845310 3.366100 4.164407 34 H 4.495552 3.750863 3.838003 2.795638 2.181881 35 H 6.026127 6.686826 6.188926 5.445016 3.883761 36 H 5.947973 5.246296 2.895053 2.195119 2.667064 37 H 9.627057 7.870247 6.525526 5.665560 6.792370 38 H 11.451150 9.812803 8.150147 7.331389 8.366521 39 H 13.614305 12.086470 10.224082 9.433937 10.358431 40 H 12.455956 11.492150 9.143857 8.431386 8.956570 41 H 10.017135 9.040440 6.715087 5.953643 6.519448 42 H 3.744332 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765268 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400194 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541369 4.670017 4.969598 4.268683 2.993036 22 C 4.481453 5.647085 6.067351 5.479535 4.284592 23 C 6.415116 7.602548 8.202266 7.777997 6.647904 24 C 6.527347 7.605156 7.972855 7.379794 6.293839 25 C 7.833017 8.820693 9.069346 8.415757 7.410299 26 C 8.945479 9.968879 10.312510 9.731061 8.717360 27 C 10.172259 11.132113 11.385224 10.759599 9.804024 28 C 10.416543 11.275374 11.357611 10.635997 9.763141 29 C 9.485404 10.280705 10.247311 9.451899 8.621110 30 C 8.160714 9.013751 9.047713 8.270401 7.369637 31 C 11.776414 12.586916 12.608344 11.867106 11.047783 32 H 5.000567 5.242014 5.486610 5.394493 5.087168 33 H 4.300759 5.449135 6.348500 6.246997 5.236283 34 H 1.083692 2.130000 3.399084 3.891890 3.398427 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942035 4.849404 4.837374 3.896541 2.686669 37 H 7.272500 8.466169 9.145148 8.792218 7.676626 38 H 8.983690 10.075510 10.557756 10.066828 9.009454 39 H 11.049055 12.032647 12.346944 11.765468 10.798820 40 H 9.907610 10.605633 10.431886 9.570214 8.831498 41 H 7.504001 8.289240 8.208430 7.354863 6.493243 42 H 4.066163 5.018122 5.097425 4.181101 2.926799 43 H 4.458999 5.692746 6.155121 5.497531 4.179881 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556027 1.470536 0.000000 26 C 6.019876 4.726651 3.019100 2.506587 1.400873 27 C 7.218998 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216954 4.262234 2.791924 29 C 6.472037 5.549028 4.971952 3.755124 2.420680 30 C 5.105838 4.165286 3.797464 2.476987 1.401704 31 C 8.794152 7.743634 6.621201 5.691854 4.221568 32 H 6.597226 7.805574 9.842318 10.005829 11.351619 33 H 4.647158 5.271565 6.603289 7.213140 8.658112 34 H 3.873559 4.588293 6.223324 6.566658 7.935334 35 H 6.005838 7.061405 9.143245 8.881419 9.916254 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831824 3.483581 1.081864 2.240862 2.943647 38 H 6.202561 4.841422 2.712798 2.746679 2.167458 39 H 8.153576 6.872705 5.057052 4.651568 3.403768 40 H 6.954628 6.192110 5.917926 4.623381 3.405000 41 H 4.477431 3.778539 4.072692 2.667574 2.149547 42 H 2.693317 3.888086 6.087817 5.899814 7.096061 43 H 2.770721 3.486277 5.205703 5.384662 6.699887 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418012 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487131 13.738625 13.958710 12.959214 11.629324 33 H 9.507017 10.858722 11.417704 10.729378 9.360744 34 H 8.931392 10.213073 10.598271 9.781504 8.437788 35 H 11.154232 12.180928 12.101103 10.975342 9.830809 36 H 6.252446 7.325326 7.314281 6.223406 4.923608 37 H 2.884835 4.218145 5.266991 5.308242 4.319977 38 H 1.084423 2.128841 3.384369 3.876482 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300054 9.451106 9.560146 8.541027 7.253099 43 H 7.708982 8.959717 9.316926 8.507562 7.182061 31 32 33 34 35 31 C 0.000000 32 H 15.319405 0.000000 33 H 12.836407 4.164470 0.000000 34 H 11.984557 5.223732 3.852469 0.000000 35 H 13.308220 6.126481 7.329366 4.260448 0.000000 36 H 8.632009 6.781993 5.425804 4.510809 5.821531 37 H 6.598427 10.681210 7.211796 6.970716 10.070334 38 H 4.576423 12.486629 9.235786 8.839520 11.427197 39 H 2.672291 14.623050 11.574829 11.020915 13.143110 40 H 2.674147 13.303361 11.360106 10.304230 11.102504 41 H 4.593617 10.882874 8.934937 7.896147 8.979067 42 H 10.883988 4.586866 3.829268 4.541594 6.136186 43 H 10.691788 5.131899 2.758225 4.519611 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607665 2.210946 0.000000 39 H 8.326286 4.658934 2.450557 0.000000 40 H 6.548037 6.333969 4.960918 4.306063 0.000000 41 H 4.115054 4.805251 4.303163 4.959302 2.478216 42 H 2.668473 7.061666 8.473503 10.384627 8.879126 43 H 3.314864 6.033480 7.671649 9.782035 9.039467 41 42 43 41 H 0.000000 42 H 6.513043 0.000000 43 H 6.669541 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167517 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6477383202 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.000092 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1760. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2664 625. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1760. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3162 3041. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000165 0.000000029 0.000000157 2 9 -0.000001494 -0.000000376 0.000000726 3 9 -0.000000520 -0.000000228 -0.000000468 4 8 -0.000000514 -0.000000252 -0.000000062 5 1 -0.000000606 -0.000000134 0.000000279 6 7 -0.000001485 -0.000000566 -0.000000716 7 7 -0.000001255 -0.000000478 -0.000000865 8 7 -0.000000922 -0.000000402 -0.000000673 9 7 0.000000539 0.000000190 -0.000000001 10 7 0.000002587 0.000000827 0.000000488 11 6 -0.000001540 -0.000000457 -0.000000811 12 6 -0.000001191 -0.000000388 -0.000000614 13 6 -0.000000651 -0.000000262 -0.000000610 14 6 -0.000000462 -0.000000026 -0.000000202 15 6 -0.000000735 -0.000000309 0.000000072 16 6 -0.000001067 -0.000000246 0.000000244 17 6 -0.000001316 -0.000000327 0.000000414 18 6 -0.000001167 -0.000000321 0.000000352 19 6 -0.000000995 -0.000000490 0.000000052 20 6 -0.000000808 -0.000000086 -0.000000155 21 6 -0.000000137 -0.000000098 -0.000000229 22 6 0.000000188 0.000000142 0.000000131 23 6 0.000000588 0.000000240 0.000000316 24 6 0.000000700 0.000000197 0.000000316 25 6 0.000001189 0.000000401 0.000000276 26 6 0.000001458 0.000000482 0.000000354 27 6 0.000001814 0.000000629 0.000000478 28 6 0.000001914 0.000000590 0.000000332 29 6 0.000001595 0.000000528 0.000000272 30 6 0.000001259 0.000000346 0.000000174 31 6 0.000002231 0.000000764 0.000000522 32 1 -0.000001783 -0.000000640 -0.000000933 33 1 -0.000001031 -0.000000364 -0.000000506 34 1 -0.000001079 -0.000000310 0.000000405 35 1 -0.000001440 -0.000000400 0.000000487 36 1 -0.000000063 -0.000000010 -0.000000228 37 1 0.000000784 0.000000263 0.000000442 38 1 0.000001409 0.000000431 0.000000431 39 1 0.000002019 0.000000666 0.000000582 40 1 0.000001678 0.000000536 0.000000208 41 1 0.000001031 0.000000335 0.000000078 42 1 -0.000000481 -0.000000217 -0.000000780 43 1 -0.000000410 -0.000000208 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002587 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000034 Search for a local minimum. Step number 97 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 97 DE= 1.46D-11 DEPred=-1.33D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00066 0.00265 0.00385 0.00508 0.00657 Eigenvalues --- 0.01166 0.01502 0.01578 0.01711 0.01804 Eigenvalues --- 0.01819 0.01849 0.01976 0.02073 0.02078 Eigenvalues --- 0.02104 0.02131 0.02139 0.02147 0.02182 Eigenvalues --- 0.02194 0.02200 0.02211 0.02221 0.02333 Eigenvalues --- 0.02368 0.02424 0.02489 0.02510 0.02554 Eigenvalues --- 0.02754 0.03806 0.04718 0.04955 0.05506 Eigenvalues --- 0.05735 0.06140 0.06681 0.07097 0.07375 Eigenvalues --- 0.07639 0.08495 0.09347 0.11258 0.12734 Eigenvalues --- 0.14926 0.15401 0.15781 0.15878 0.15994 Eigenvalues --- 0.16000 0.16006 0.16036 0.16076 0.16137 Eigenvalues --- 0.16188 0.16297 0.18947 0.21099 0.22079 Eigenvalues --- 0.22693 0.23005 0.23338 0.23725 0.23856 Eigenvalues --- 0.23873 0.24110 0.24255 0.24821 0.25027 Eigenvalues --- 0.25170 0.25606 0.25876 0.26494 0.26791 Eigenvalues --- 0.27601 0.28615 0.32205 0.33658 0.34339 Eigenvalues --- 0.34559 0.34739 0.34991 0.35257 0.35353 Eigenvalues --- 0.35368 0.35391 0.35451 0.35538 0.35838 Eigenvalues --- 0.35886 0.35943 0.36221 0.36708 0.40521 Eigenvalues --- 0.40627 0.40878 0.41280 0.42047 0.42529 Eigenvalues --- 0.43389 0.44395 0.44876 0.45714 0.46038 Eigenvalues --- 0.46681 0.46852 0.47107 0.47781 0.49124 Eigenvalues --- 0.50255 0.50969 0.51797 0.52537 0.52659 Eigenvalues --- 0.54059 0.54529 0.54910 0.55897 0.57456 Eigenvalues --- 0.60096 0.66311 1.26776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.22126138D-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: 0.38357 0.61643 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 -0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 -0.00000 0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 -0.00000 0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 0.00000 2.53604 R14 2.52435 0.00000 -0.00000 0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 0.00000 2.79261 R23 2.64215 0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63742 0.00000 -0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 -0.00000 0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 -0.00000 0.00000 -0.00000 2.58835 R31 2.60899 0.00000 -0.00000 0.00000 -0.00000 2.60899 R32 2.05106 0.00000 -0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 -0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 -0.00000 0.00000 0.00000 2.04443 R35 2.77891 -0.00000 -0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 -0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 -0.00000 -0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 -0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 -0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 -0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 A1 1.55442 0.00000 -0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 -0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 -0.00000 -0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 -0.00000 0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 -0.00000 -0.00000 -0.00000 -0.00000 2.25318 A8 1.95706 -0.00000 -0.00000 0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 -0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 -0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 -0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 -0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 -0.00000 -0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 -0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00360 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.141042D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200608 5.357296 7.722658 2 9 0 -0.349919 7.417948 1.469613 3 9 0 2.952300 10.149495 4.814115 4 8 0 2.729744 5.925647 5.047760 5 1 0 1.785133 5.732434 4.980047 6 7 0 5.158139 6.088282 1.631980 7 7 0 4.906018 8.150116 2.525587 8 7 0 4.745844 7.199221 3.471111 9 7 0 1.882676 7.727844 8.746253 10 7 0 -0.105233 9.146649 15.942547 11 6 0 5.151699 7.433665 1.444590 12 6 0 4.894491 5.980070 2.920977 13 6 0 4.414074 7.549002 4.828425 14 6 0 2.914220 7.317102 5.135081 15 6 0 2.014236 8.094530 4.123090 16 6 0 1.193725 7.391111 3.236053 17 6 0 0.433831 8.105580 2.322586 18 6 0 0.417227 9.501102 2.306408 19 6 0 1.256596 10.199061 3.160036 20 6 0 2.045120 9.486321 4.023920 21 6 0 2.562534 7.842268 6.470885 22 6 0 2.206054 7.121808 7.593365 23 6 0 1.769415 5.504773 9.340495 24 6 0 1.643083 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070098 6.427765 12.128684 27 6 0 0.716143 6.893108 13.384917 28 6 0 0.558536 8.268833 13.596118 29 6 0 0.758859 9.171485 12.542727 30 6 0 1.112063 8.695795 11.291388 31 6 0 0.192528 8.752923 14.890560 32 1 0 5.339632 7.900384 0.486928 33 1 0 4.803694 5.067493 3.491976 34 1 0 1.168352 6.308363 3.198596 35 1 0 -0.298583 9.996203 1.649609 36 1 0 2.576519 8.920320 6.595971 37 1 0 1.619102 4.621715 9.947163 38 1 0 1.191601 5.359518 11.987059 39 1 0 0.562547 6.197425 14.202333 40 1 0 0.636457 10.235971 12.710065 41 1 0 1.268410 9.385569 10.469751 42 1 0 4.668004 8.597187 4.970535 43 1 0 4.998705 6.932087 5.515105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060598 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799153 4.441008 4.571678 0.966543 0.000000 6 N 6.810117 5.668604 5.611164 4.194175 4.765853 7 N 6.490657 5.410732 3.612739 4.005719 4.648600 8 N 5.286451 5.479108 3.704669 2.858754 3.632377 9 N 2.601601 7.617743 4.740274 4.200511 4.263272 10 N 9.340379 14.577863 11.584309 11.709327 11.636441 11 C 7.241158 5.501697 4.854563 4.595956 5.169856 12 C 5.540848 5.628302 4.973950 3.035177 3.737539 13 C 4.252010 5.830474 2.983211 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617725 2.362279 2.463943 2.523165 16 C 5.027906 2.346032 3.632018 2.790917 2.478405 17 C 6.311524 1.347095 4.089987 4.177307 3.810504 18 C 7.048924 2.372398 3.624307 5.064249 4.818960 19 C 6.719477 3.629464 2.369356 4.898544 4.852067 20 C 5.545601 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803029 2.867072 2.393048 2.697842 22 C 1.769251 6.642367 4.177081 2.860971 2.989476 23 C 1.680796 8.372730 6.592479 4.418930 4.366415 24 C 2.560246 8.511941 6.059133 4.890757 4.877706 25 C 3.989369 9.735118 7.067090 6.350120 6.313191 26 C 4.673011 10.798737 8.420029 7.290133 7.217879 27 C 6.051739 11.974407 9.437325 8.631267 8.551710 28 C 6.758031 12.190218 9.294653 9.125738 9.065017 29 C 6.313457 11.265795 8.093153 8.402046 8.371047 30 C 5.006630 10.011871 6.888743 7.019509 7.004824 31 C 8.181778 13.498082 10.540469 10.550434 10.482271 32 H 8.287132 5.793911 5.429770 5.613581 6.125569 33 H 4.975813 6.014508 5.567984 2.730963 3.430483 34 H 4.736794 2.554546 4.532843 2.450270 1.971214 35 H 8.040356 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091035 2.197065 3.374685 3.660617 37 H 2.414053 9.141379 7.660414 5.190175 5.092494 38 H 4.382148 10.827285 8.803128 7.130236 7.041986 39 H 6.736116 12.823589 10.462716 9.411526 9.314585 40 H 7.149983 11.630217 8.229011 9.037237 9.019671 41 H 4.964121 9.353769 5.950234 6.595797 6.614321 42 H 4.915192 6.231100 2.319001 3.301506 4.064215 43 H 3.896486 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025305 0.000000 10 N 15.551496 14.356898 13.522653 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205802 1.345761 6.786721 14.303348 13 C 3.592297 2.430310 1.440389 4.667905 12.103732 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484951 3.304165 2.947598 4.639548 12.053990 16 C 4.470681 3.855122 3.565056 5.563304 12.892797 17 C 5.183195 4.477013 4.553466 6.595857 13.670323 18 C 5.880343 4.692807 5.039058 6.838391 13.650746 19 C 5.869880 4.233081 4.612012 6.140417 12.897858 20 C 5.192199 3.495022 3.581946 5.041732 12.115819 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833489 4.842469 1.342015 8.896677 23 C 8.440684 7.954815 6.795584 2.303909 7.769469 24 C 8.856841 8.010770 6.990411 1.335829 6.853888 25 C 10.279969 9.321068 8.355244 2.435633 5.383617 26 C 11.269789 10.483332 9.437152 3.713668 4.829004 27 C 12.590100 11.707270 10.705875 4.855388 3.506362 28 C 13.001990 11.894172 11.008787 5.056402 2.591694 29 C 12.161587 10.889683 10.103469 4.214294 3.507998 30 C 10.792313 9.567190 8.752190 2.829927 4.828909 31 C 14.406510 13.246618 12.391549 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573982 13.991204 34 H 4.291983 4.220798 3.696801 5.770762 13.118162 35 H 6.711778 5.591354 6.048737 7.763099 14.319469 36 H 6.271077 4.752663 4.175273 2.554824 9.726330 37 H 9.155210 8.850605 7.639326 3.340612 7.706685 38 H 11.112704 10.540578 9.409492 4.073006 5.627612 39 H 13.384512 12.610517 11.561259 5.818396 3.488867 40 H 12.663842 11.238484 10.557802 4.853407 3.490798 41 H 10.203347 8.824300 8.115025 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771777 11.977927 43 H 3.976944 3.229458 2.076828 4.558858 11.818884 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344733 3.973157 3.596002 2.563570 1.398167 17 C 4.845681 4.977283 4.736174 3.831991 2.395749 18 C 5.237581 5.728983 5.113321 4.359612 2.798074 19 C 5.075627 5.575958 4.447022 3.867067 2.435271 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492365 1.477787 2.424130 22 C 6.825065 5.510215 3.564090 2.565697 3.609126 23 C 8.803737 7.155573 5.615325 4.720236 5.829931 24 C 9.012399 7.591636 5.669798 4.785900 5.750680 25 C 10.377492 9.017231 6.990700 6.156732 7.027685 26 C 11.481340 9.980395 8.107597 7.287125 8.231588 27 C 12.749030 11.304260 9.344434 8.548164 9.429205 28 C 13.017460 11.747237 9.604986 8.834262 9.585807 29 C 12.061745 10.948363 8.689275 7.934578 8.580564 30 C 10.717792 9.578398 7.347673 6.561149 7.249823 31 C 14.391939 13.155534 10.978043 10.229298 10.940315 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495541 3.750861 3.838000 2.795637 2.181880 35 H 6.026127 6.686831 6.188925 5.445016 3.883761 36 H 5.947977 5.246298 2.895055 2.195119 2.667064 37 H 9.627047 7.870234 6.525516 5.665560 6.792378 38 H 11.451118 9.812764 8.150105 7.331382 8.366542 39 H 13.614280 12.086438 10.224049 9.433933 10.358453 40 H 12.455972 11.492162 9.143874 8.431392 8.956572 41 H 10.017154 9.040457 6.715112 5.953649 6.519443 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541373 4.670020 4.969601 4.268685 2.993037 22 C 4.481462 5.647096 6.067360 5.479541 4.284596 23 C 6.415131 7.602567 8.202282 7.778008 6.647910 24 C 6.527363 7.605176 7.972873 7.379806 6.293846 25 C 7.833036 8.820717 9.069369 8.415773 7.410309 26 C 8.945514 9.968924 10.312553 9.731090 8.717376 27 C 10.172293 11.132159 11.385269 10.759629 9.804040 28 C 10.416564 11.275403 11.357640 10.636018 9.763154 29 C 9.485411 10.280713 10.247320 9.451907 8.621117 30 C 8.160717 9.013754 9.047717 8.270405 7.369642 31 C 11.776437 12.586947 12.608375 11.867129 11.047797 32 H 5.000559 5.242007 5.486609 5.394497 5.087172 33 H 4.300764 5.449142 6.348508 6.247005 5.236290 34 H 1.083692 2.130000 3.399084 3.891890 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849405 4.837375 3.896541 2.686669 37 H 7.272516 8.466188 9.145165 8.792229 7.676633 38 H 8.983735 10.075570 10.557811 10.066864 9.009472 39 H 11.049098 12.032705 12.347001 11.765506 10.798840 40 H 9.907607 10.605627 10.431882 9.570214 8.831501 41 H 7.503987 8.289221 8.208411 7.354852 6.493240 42 H 4.066161 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470535 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805571 9.842310 10.005824 11.351615 33 H 4.647158 5.271559 6.603275 7.213128 8.658098 34 H 3.873562 4.588302 6.223340 6.566674 7.935353 35 H 6.005841 7.061415 9.143264 8.881440 9.916281 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202554 4.841418 2.712797 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477439 3.778543 4.072690 2.667574 2.149547 42 H 2.693317 3.888082 6.087807 5.899805 7.096051 43 H 2.770718 3.486267 5.205685 5.384644 6.699868 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487114 13.738610 13.958707 12.959223 11.629333 33 H 9.506988 10.858694 11.417689 10.729377 9.360745 34 H 8.931427 10.213108 10.598292 9.781510 8.437790 35 H 11.154284 12.180982 12.101137 10.975352 9.830813 36 H 6.252443 7.325324 7.314283 6.223413 4.923614 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300025 9.451081 9.560137 8.541037 7.253111 43 H 7.708939 8.959677 9.316907 8.507565 7.182068 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836392 4.164470 0.000000 34 H 11.984579 5.223720 3.852472 0.000000 35 H 13.308257 6.126480 7.329374 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821532 37 H 6.598421 10.681201 7.211781 6.970733 10.070354 38 H 4.576424 12.486600 9.235742 8.839567 11.427264 39 H 2.672291 14.623028 11.574793 11.020959 13.143178 40 H 2.674147 13.303379 11.360114 10.304225 11.102498 41 H 4.593617 10.882894 8.934951 7.896132 8.979044 42 H 10.883980 4.586868 3.829267 4.541591 6.136186 43 H 10.691769 5.131900 2.758222 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607657 2.210947 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548047 6.333963 4.960918 4.306063 0.000000 41 H 4.115066 4.805246 4.303163 4.959302 2.478216 42 H 2.668477 7.061657 8.473458 10.384591 8.879150 43 H 3.314865 6.033463 7.671584 9.781982 9.039486 41 42 43 41 H 0.000000 42 H 6.513076 0.000000 43 H 6.669572 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167521 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474374038 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000058 0.000033 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2039 752. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2835 2589. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 6 cycles NFock= 6 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 0.000000179 0.000000064 0.000000153 2 9 -0.000001525 -0.000000396 0.000000724 3 9 -0.000000538 -0.000000217 -0.000000459 4 8 -0.000000564 -0.000000179 -0.000000016 5 1 -0.000000587 -0.000000151 0.000000265 6 7 -0.000001525 -0.000000532 -0.000000696 7 7 -0.000001209 -0.000000434 -0.000000828 8 7 -0.000000978 -0.000000367 -0.000000687 9 7 0.000000517 0.000000190 0.000000062 10 7 0.000002567 0.000000839 0.000000518 11 6 -0.000001539 -0.000000538 -0.000000823 12 6 -0.000001152 -0.000000425 -0.000000639 13 6 -0.000000590 -0.000000230 -0.000000630 14 6 -0.000000496 -0.000000179 -0.000000184 15 6 -0.000000779 -0.000000190 -0.000000012 16 6 -0.000001040 -0.000000300 0.000000290 17 6 -0.000001279 -0.000000342 0.000000432 18 6 -0.000001209 -0.000000296 0.000000354 19 6 -0.000000984 -0.000000424 0.000000033 20 6 -0.000000771 -0.000000190 -0.000000133 21 6 -0.000000112 -0.000000043 -0.000000164 22 6 0.000000176 0.000000051 0.000000027 23 6 0.000000626 0.000000212 0.000000310 24 6 0.000000772 0.000000240 0.000000234 25 6 0.000001155 0.000000385 0.000000276 26 6 0.000001425 0.000000472 0.000000419 27 6 0.000001790 0.000000633 0.000000477 28 6 0.000001887 0.000000626 0.000000412 29 6 0.000001617 0.000000496 0.000000294 30 6 0.000001259 0.000000408 0.000000214 31 6 0.000002292 0.000000701 0.000000370 32 1 -0.000001793 -0.000000631 -0.000000917 33 1 -0.000001024 -0.000000357 -0.000000525 34 1 -0.000001072 -0.000000297 0.000000389 35 1 -0.000001415 -0.000000393 0.000000486 36 1 -0.000000053 -0.000000030 -0.000000228 37 1 0.000000772 0.000000265 0.000000412 38 1 0.000001370 0.000000457 0.000000462 39 1 0.000002011 0.000000668 0.000000563 40 1 0.000001696 0.000000528 0.000000198 41 1 0.000001046 0.000000331 0.000000089 42 1 -0.000000518 -0.000000229 -0.000000788 43 1 -0.000000405 -0.000000196 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002567 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000012 Search for a local minimum. Step number 98 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 98 DE= -4.09D-12 DEPred=-2.14D-11 R= 1.91D-01 Trust test= 1.91D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00062 0.00272 0.00388 0.00511 0.00665 Eigenvalues --- 0.01167 0.01508 0.01580 0.01712 0.01803 Eigenvalues --- 0.01819 0.01855 0.01962 0.02071 0.02077 Eigenvalues --- 0.02103 0.02130 0.02139 0.02147 0.02182 Eigenvalues --- 0.02194 0.02200 0.02211 0.02221 0.02334 Eigenvalues --- 0.02367 0.02426 0.02486 0.02510 0.02548 Eigenvalues --- 0.02761 0.03806 0.04712 0.04953 0.05501 Eigenvalues --- 0.05754 0.06150 0.06679 0.07123 0.07371 Eigenvalues --- 0.07639 0.08495 0.09344 0.11307 0.12741 Eigenvalues --- 0.15001 0.15406 0.15787 0.15875 0.15993 Eigenvalues --- 0.16000 0.16006 0.16036 0.16076 0.16137 Eigenvalues --- 0.16193 0.16293 0.18974 0.21042 0.22080 Eigenvalues --- 0.22698 0.22999 0.23354 0.23723 0.23844 Eigenvalues --- 0.23866 0.24112 0.24261 0.24832 0.25023 Eigenvalues --- 0.25168 0.25609 0.25877 0.26523 0.26795 Eigenvalues --- 0.27618 0.28622 0.32206 0.33785 0.34343 Eigenvalues --- 0.34546 0.34731 0.34991 0.35256 0.35354 Eigenvalues --- 0.35368 0.35390 0.35452 0.35541 0.35836 Eigenvalues --- 0.35885 0.35948 0.36205 0.36711 0.40531 Eigenvalues --- 0.40549 0.40925 0.41285 0.42046 0.42529 Eigenvalues --- 0.43383 0.44517 0.44930 0.45720 0.46049 Eigenvalues --- 0.46683 0.46852 0.47106 0.47778 0.49157 Eigenvalues --- 0.50253 0.51087 0.51773 0.52567 0.52668 Eigenvalues --- 0.54029 0.54535 0.54936 0.55903 0.57462 Eigenvalues --- 0.60097 0.66392 1.26778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-9.56303406D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.94593 0.05407 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 -0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 -0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 -0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.65761 0.00000 -0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 -0.00000 0.00000 0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 -0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 -0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 -0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 -0.00000 -0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 -0.00000 -0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 -0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 -0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 -0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 -0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 0.00000 -0.00000 0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 -0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 -0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 -0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 -0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.272725D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200609 5.357296 7.722658 2 9 0 -0.349919 7.417947 1.469613 3 9 0 2.952300 10.149495 4.814115 4 8 0 2.729744 5.925647 5.047760 5 1 0 1.785134 5.732433 4.980048 6 7 0 5.158139 6.088283 1.631979 7 7 0 4.906017 8.150117 2.525587 8 7 0 4.745844 7.199222 3.471110 9 7 0 1.882677 7.727844 8.746253 10 7 0 -0.105234 9.146649 15.942547 11 6 0 5.151699 7.433666 1.444590 12 6 0 4.894491 5.980071 2.920976 13 6 0 4.414074 7.549003 4.828425 14 6 0 2.914220 7.317102 5.135081 15 6 0 2.014236 8.094529 4.123090 16 6 0 1.193725 7.391110 3.236053 17 6 0 0.433831 8.105579 2.322587 18 6 0 0.417226 9.501101 2.306409 19 6 0 1.256595 10.199060 3.160036 20 6 0 2.045119 9.486321 4.023920 21 6 0 2.562534 7.842268 6.470885 22 6 0 2.206055 7.121808 7.593365 23 6 0 1.769416 5.504773 9.340495 24 6 0 1.643083 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070094 6.427765 12.128684 27 6 0 0.716139 6.893108 13.384917 28 6 0 0.558536 8.268833 13.596118 29 6 0 0.758863 9.171485 12.542727 30 6 0 1.112067 8.695795 11.291389 31 6 0 0.192528 8.752923 14.890559 32 1 0 5.339631 7.900385 0.486927 33 1 0 4.803694 5.067494 3.491975 34 1 0 1.168353 6.308362 3.198596 35 1 0 -0.298584 9.996202 1.649610 36 1 0 2.576519 8.920320 6.595971 37 1 0 1.619103 4.621715 9.947163 38 1 0 1.191595 5.359518 11.987058 39 1 0 0.562540 6.197425 14.202332 40 1 0 0.636463 10.235971 12.710066 41 1 0 1.268416 9.385569 10.469752 42 1 0 4.668004 8.597188 4.970535 43 1 0 4.998706 6.932088 5.515105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060598 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799153 4.441008 4.571678 0.966543 0.000000 6 N 6.810117 5.668604 5.611163 4.194175 4.765853 7 N 6.490657 5.410732 3.612739 4.005719 4.648600 8 N 5.286452 5.479108 3.704669 2.858754 3.632377 9 N 2.601601 7.617743 4.740275 4.200511 4.263271 10 N 9.340379 14.577863 11.584309 11.709327 11.636440 11 C 7.241159 5.501697 4.854563 4.595956 5.169856 12 C 5.540848 5.628301 4.973950 3.035177 3.737539 13 C 4.252010 5.830474 2.983211 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617725 2.362279 2.463943 2.523165 16 C 5.027906 2.346032 3.632018 2.790917 2.478405 17 C 6.311524 1.347095 4.089987 4.177307 3.810504 18 C 7.048924 2.372398 3.624307 5.064249 4.818960 19 C 6.719477 3.629464 2.369356 4.898543 4.852067 20 C 5.545601 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803029 2.867072 2.393048 2.697841 22 C 1.769251 6.642367 4.177081 2.860971 2.989475 23 C 1.680796 8.372730 6.592479 4.418930 4.366415 24 C 2.560246 8.511941 6.059134 4.890757 4.877706 25 C 3.989369 9.735118 7.067090 6.350120 6.313191 26 C 4.673011 10.798735 8.420029 7.290133 7.217878 27 C 6.051739 11.974406 9.437326 8.631267 8.551710 28 C 6.758031 12.190218 9.294653 9.125738 9.065017 29 C 6.313457 11.265796 8.093153 8.402046 8.371047 30 C 5.006630 10.011872 6.888743 7.019509 7.004824 31 C 8.181778 13.498082 10.540469 10.550434 10.482270 32 H 8.287132 5.793911 5.429770 5.613581 6.125569 33 H 4.975813 6.014508 5.567984 2.730963 3.430483 34 H 4.736794 2.554546 4.532843 2.450270 1.971214 35 H 8.040356 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091035 2.197066 3.374685 3.660617 37 H 2.414053 9.141379 7.660415 5.190175 5.092494 38 H 4.382148 10.827282 8.803129 7.130236 7.041985 39 H 6.736116 12.823587 10.462716 9.411526 9.314584 40 H 7.149983 11.630219 8.229011 9.037237 9.019672 41 H 4.964121 9.353772 5.950234 6.595797 6.614322 42 H 4.915192 6.231100 2.319001 3.301506 4.064215 43 H 3.896486 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929328 6.025305 0.000000 10 N 15.551496 14.356898 13.522653 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205803 1.345761 6.786722 14.303348 13 C 3.592297 2.430310 1.440389 4.667905 12.103732 14 C 4.337844 3.386832 2.477406 3.778009 11.369505 15 C 4.484951 3.304165 2.947598 4.639548 12.053989 16 C 4.470681 3.855122 3.565056 5.563304 12.892796 17 C 5.183195 4.477013 4.553465 6.595857 13.670323 18 C 5.880343 4.692807 5.039058 6.838391 13.650746 19 C 5.869879 4.233081 4.612011 6.140417 12.897858 20 C 5.192199 3.495022 3.581945 5.041732 12.115818 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732095 5.833489 4.842469 1.342015 8.896677 23 C 8.440684 7.954816 6.795584 2.303909 7.769469 24 C 8.856841 8.010771 6.990411 1.335829 6.853888 25 C 10.279969 9.321068 8.355244 2.435633 5.383617 26 C 11.269790 10.483333 9.437153 3.713668 4.829004 27 C 12.590101 11.707271 10.705876 4.855388 3.506361 28 C 13.001990 11.894172 11.008787 5.056402 2.591694 29 C 12.161586 10.889682 10.103468 4.214294 3.507998 30 C 10.792313 9.567189 8.752190 2.829927 4.828909 31 C 14.406510 13.246618 12.391549 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573982 13.991205 34 H 4.291983 4.220798 3.696801 5.770762 13.118162 35 H 6.711778 5.591354 6.048736 7.763099 14.319468 36 H 6.271077 4.752663 4.175273 2.554825 9.726330 37 H 9.155210 8.850605 7.639327 3.340612 7.706685 38 H 11.112706 10.540579 9.409493 4.073006 5.627612 39 H 13.384513 12.610518 11.561260 5.818396 3.488867 40 H 12.663841 11.238483 10.557801 4.853407 3.490798 41 H 10.203346 8.824298 8.115023 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771777 11.977927 43 H 3.976944 3.229458 2.076828 4.558858 11.818884 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344733 3.973157 3.596002 2.563570 1.398167 17 C 4.845681 4.977283 4.736174 3.831991 2.395750 18 C 5.237580 5.728983 5.113321 4.359612 2.798074 19 C 5.075627 5.575957 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492365 1.477787 2.424130 22 C 6.825065 5.510215 3.564091 2.565697 3.609126 23 C 8.803737 7.155573 5.615325 4.720236 5.829931 24 C 9.012399 7.591636 5.669798 4.785901 5.750680 25 C 10.377492 9.017231 6.990700 6.156732 7.027685 26 C 11.481341 9.980397 8.107599 7.287125 8.231587 27 C 12.749031 11.304261 9.344435 8.548165 9.429204 28 C 13.017460 11.747237 9.604987 8.834262 9.585807 29 C 12.061744 10.948362 8.689274 7.934578 8.580564 30 C 10.717791 9.578397 7.347672 6.561149 7.249823 31 C 14.391939 13.155534 10.978043 10.229298 10.940315 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495541 3.750861 3.838000 2.795637 2.181880 35 H 6.026127 6.686831 6.188925 5.445016 3.883761 36 H 5.947976 5.246298 2.895055 2.195119 2.667064 37 H 9.627048 7.870235 6.525516 5.665560 6.792378 38 H 11.451120 9.812765 8.150107 7.331382 8.366542 39 H 13.614281 12.086439 10.224050 9.433934 10.358452 40 H 12.455971 11.492161 9.143873 8.431392 8.956572 41 H 10.017153 9.040456 6.715111 5.953649 6.519444 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670020 4.969601 4.268685 2.993037 22 C 4.481462 5.647096 6.067360 5.479541 4.284596 23 C 6.415131 7.602567 8.202282 7.778008 6.647911 24 C 6.527363 7.605176 7.972873 7.379806 6.293846 25 C 7.833036 8.820717 9.069369 8.415773 7.410309 26 C 8.945513 9.968923 10.312552 9.731089 8.717375 27 C 10.172292 11.132157 11.385268 10.759628 9.804040 28 C 10.416564 11.275403 11.357640 10.636018 9.763154 29 C 9.485411 10.280714 10.247321 9.451908 8.621117 30 C 8.160717 9.013755 9.047718 8.270405 7.369642 31 C 11.776436 12.586946 12.608375 11.867129 11.047797 32 H 5.000559 5.242006 5.486609 5.394497 5.087172 33 H 4.300763 5.449141 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942037 4.849405 4.837375 3.896541 2.686669 37 H 7.272516 8.466188 9.145165 8.792229 7.676633 38 H 8.983733 10.075568 10.557809 10.066863 9.009472 39 H 11.049097 12.032704 12.346999 11.765505 10.798840 40 H 9.907608 10.605629 10.431883 9.570215 8.831502 41 H 7.503989 8.289223 8.208413 7.354853 6.493240 42 H 4.066161 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794153 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805572 9.842310 10.005824 11.351615 33 H 4.647158 5.271559 6.603275 7.213128 8.658099 34 H 3.873562 4.588302 6.223340 6.566674 7.935353 35 H 6.005841 7.061415 9.143264 8.881440 9.916281 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202555 4.841418 2.712798 2.746677 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954634 6.192113 5.917924 4.623381 3.405000 41 H 4.477438 3.778542 4.072690 2.667574 2.149547 42 H 2.693317 3.888082 6.087807 5.899805 7.096051 43 H 2.770718 3.486268 5.205685 5.384645 6.699869 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487115 13.738610 13.958707 12.959223 11.629332 33 H 9.506989 10.858695 11.417690 10.729376 9.360744 34 H 8.931426 10.213107 10.598291 9.781510 8.437790 35 H 11.154282 12.180980 12.101137 10.975353 9.830814 36 H 6.252443 7.325324 7.314283 6.223413 4.923614 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300027 9.451082 9.560137 8.541036 7.253110 43 H 7.708940 8.959679 9.316908 8.507564 7.182067 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836392 4.164470 0.000000 34 H 11.984578 5.223720 3.852471 0.000000 35 H 13.308256 6.126480 7.329373 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821532 37 H 6.598422 10.681202 7.211781 6.970733 10.070354 38 H 4.576424 12.486602 9.235744 8.839565 11.427262 39 H 2.672291 14.623029 11.574794 11.020958 13.143176 40 H 2.674147 13.303378 11.360113 10.304226 11.102500 41 H 4.593617 10.882893 8.934950 7.896134 8.979046 42 H 10.883980 4.586868 3.829267 4.541591 6.136186 43 H 10.691770 5.131900 2.758222 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607658 2.210947 0.000000 39 H 8.326283 4.658932 2.450558 0.000000 40 H 6.548046 6.333963 4.960918 4.306063 0.000000 41 H 4.115066 4.805246 4.303163 4.959302 2.478216 42 H 2.668477 7.061657 8.473460 10.384593 8.879148 43 H 3.314865 6.033463 7.671587 9.781984 9.039484 41 42 43 41 H 0.000000 42 H 6.513074 0.000000 43 H 6.669570 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167521 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474390707 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000003 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1388. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2027 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1388. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2670 594. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 1 cycles NFock= 1 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 0.000000164 0.000000065 0.000000179 2 9 -0.000001526 -0.000000391 0.000000726 3 9 -0.000000486 -0.000000177 -0.000000400 4 8 -0.000000554 -0.000000157 -0.000000004 5 1 -0.000000606 -0.000000164 0.000000261 6 7 -0.000001500 -0.000000514 -0.000000738 7 7 -0.000001230 -0.000000477 -0.000000796 8 7 -0.000000980 -0.000000328 -0.000000692 9 7 0.000000526 0.000000200 0.000000076 10 7 0.000002592 0.000000816 0.000000495 11 6 -0.000001529 -0.000000572 -0.000000824 12 6 -0.000001168 -0.000000381 -0.000000617 13 6 -0.000000581 -0.000000249 -0.000000650 14 6 -0.000000493 -0.000000156 -0.000000252 15 6 -0.000000796 -0.000000266 -0.000000017 16 6 -0.000001032 -0.000000273 0.000000291 17 6 -0.000001244 -0.000000326 0.000000464 18 6 -0.000001215 -0.000000314 0.000000353 19 6 -0.000001010 -0.000000399 0.000000005 20 6 -0.000000816 -0.000000235 -0.000000180 21 6 -0.000000105 -0.000000053 -0.000000142 22 6 0.000000166 0.000000029 0.000000059 23 6 0.000000623 0.000000194 0.000000280 24 6 0.000000777 0.000000251 0.000000198 25 6 0.000001159 0.000000396 0.000000280 26 6 0.000001497 0.000000466 0.000000442 27 6 0.000001871 0.000000588 0.000000484 28 6 0.000001894 0.000000595 0.000000390 29 6 0.000001551 0.000000525 0.000000228 30 6 0.000001187 0.000000411 0.000000165 31 6 0.000002246 0.000000762 0.000000490 32 1 -0.000001793 -0.000000634 -0.000000915 33 1 -0.000001024 -0.000000374 -0.000000517 34 1 -0.000001075 -0.000000283 0.000000390 35 1 -0.000001404 -0.000000398 0.000000491 36 1 -0.000000053 -0.000000014 -0.000000227 37 1 0.000000771 0.000000271 0.000000412 38 1 0.000001413 0.000000460 0.000000469 39 1 0.000002055 0.000000670 0.000000577 40 1 0.000001652 0.000000540 0.000000193 41 1 0.000001001 0.000000322 0.000000087 42 1 -0.000000519 -0.000000229 -0.000000785 43 1 -0.000000408 -0.000000195 -0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002592 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000071 Search for a local minimum. Step number 99 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 99 Trust test= 0.00D+00 RLast= 6.80D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00053 0.00258 0.00418 0.00515 0.00655 Eigenvalues --- 0.01154 0.01483 0.01582 0.01707 0.01781 Eigenvalues --- 0.01806 0.01849 0.01996 0.02075 0.02086 Eigenvalues --- 0.02112 0.02130 0.02139 0.02149 0.02184 Eigenvalues --- 0.02194 0.02199 0.02212 0.02224 0.02348 Eigenvalues --- 0.02372 0.02428 0.02499 0.02513 0.02572 Eigenvalues --- 0.02778 0.03833 0.04725 0.04963 0.05505 Eigenvalues --- 0.05767 0.06125 0.06680 0.07059 0.07391 Eigenvalues --- 0.07633 0.08494 0.09347 0.11268 0.12730 Eigenvalues --- 0.14919 0.15392 0.15808 0.15879 0.15997 Eigenvalues --- 0.16000 0.16006 0.16039 0.16076 0.16144 Eigenvalues --- 0.16201 0.16321 0.18957 0.21115 0.22081 Eigenvalues --- 0.22697 0.23004 0.23334 0.23746 0.23852 Eigenvalues --- 0.23866 0.24115 0.24253 0.24853 0.25024 Eigenvalues --- 0.25217 0.25603 0.25874 0.26511 0.26785 Eigenvalues --- 0.27607 0.28617 0.32179 0.33699 0.34355 Eigenvalues --- 0.34571 0.34780 0.34991 0.35261 0.35354 Eigenvalues --- 0.35368 0.35389 0.35452 0.35540 0.35835 Eigenvalues --- 0.35885 0.35942 0.36286 0.36825 0.40504 Eigenvalues --- 0.40577 0.40909 0.41284 0.42042 0.42529 Eigenvalues --- 0.43398 0.44409 0.44938 0.45716 0.46015 Eigenvalues --- 0.46681 0.46862 0.47107 0.47780 0.49139 Eigenvalues --- 0.50245 0.51001 0.51779 0.52539 0.52691 Eigenvalues --- 0.54032 0.54540 0.54918 0.55902 0.57457 Eigenvalues --- 0.60087 0.66354 1.26769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.56884240D-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: 0.01655 0.98345 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 -0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 -0.00000 0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 -0.00000 0.00000 0.00000 2.65761 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 -0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 -0.00000 0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 -0.00000 -0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 0.00000 -0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 0.00000 2.79261 R23 2.64215 -0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 -0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 -0.00000 0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.195862D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200608 5.357296 7.722658 2 9 0 -0.349918 7.417948 1.469612 3 9 0 2.952300 10.149495 4.814115 4 8 0 2.729743 5.925648 5.047760 5 1 0 1.785133 5.732434 4.980047 6 7 0 5.158139 6.088282 1.631980 7 7 0 4.906018 8.150116 2.525588 8 7 0 4.745844 7.199222 3.471111 9 7 0 1.882676 7.727844 8.746253 10 7 0 -0.105233 9.146649 15.942547 11 6 0 5.151699 7.433665 1.444591 12 6 0 4.894491 5.980070 2.920977 13 6 0 4.414074 7.549002 4.828425 14 6 0 2.914220 7.317102 5.135081 15 6 0 2.014236 8.094530 4.123090 16 6 0 1.193725 7.391111 3.236052 17 6 0 0.433831 8.105580 2.322586 18 6 0 0.417228 9.501102 2.306408 19 6 0 1.256597 10.199061 3.160035 20 6 0 2.045120 9.486322 4.023920 21 6 0 2.562533 7.842268 6.470885 22 6 0 2.206054 7.121808 7.593365 23 6 0 1.769415 5.504773 9.340495 24 6 0 1.643083 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070098 6.427765 12.128685 27 6 0 0.716143 6.893108 13.384918 28 6 0 0.558537 8.268833 13.596118 29 6 0 0.758860 9.171484 12.542727 30 6 0 1.112064 8.695795 11.291388 31 6 0 0.192529 8.752923 14.890560 32 1 0 5.339632 7.900384 0.486928 33 1 0 4.803693 5.067493 3.491976 34 1 0 1.168352 6.308363 3.198595 35 1 0 -0.298583 9.996203 1.649609 36 1 0 2.576518 8.920320 6.595971 37 1 0 1.619102 4.621715 9.947163 38 1 0 1.191602 5.359518 11.987060 39 1 0 0.562547 6.197425 14.202333 40 1 0 0.636457 10.235971 12.710065 41 1 0 1.268410 9.385569 10.469751 42 1 0 4.668004 8.597187 4.970535 43 1 0 4.998705 6.932087 5.515105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060599 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799153 4.441009 4.571678 0.966543 0.000000 6 N 6.810116 5.668603 5.611163 4.194175 4.765853 7 N 6.490657 5.410731 3.612739 4.005719 4.648600 8 N 5.286451 5.479108 3.704669 2.858754 3.632377 9 N 2.601601 7.617744 4.740275 4.200511 4.263271 10 N 9.340379 14.577864 11.584309 11.709327 11.636440 11 C 7.241158 5.501696 4.854563 4.595956 5.169856 12 C 5.540847 5.628301 4.973950 3.035177 3.737540 13 C 4.252010 5.830473 2.983211 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617725 2.362279 2.463943 2.523165 16 C 5.027906 2.346032 3.632018 2.790917 2.478405 17 C 6.311525 1.347095 4.089987 4.177307 3.810504 18 C 7.048925 2.372398 3.624307 5.064249 4.818960 19 C 6.719477 3.629464 2.369356 4.898543 4.852067 20 C 5.545601 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803030 2.867072 2.393048 2.697841 22 C 1.769251 6.642368 4.177081 2.860971 2.989475 23 C 1.680796 8.372731 6.592479 4.418930 4.366415 24 C 2.560246 8.511942 6.059133 4.890757 4.877706 25 C 3.989369 9.735119 7.067090 6.350120 6.313191 26 C 4.673011 10.798738 8.420029 7.290133 7.217879 27 C 6.051739 11.974408 9.437326 8.631267 8.551710 28 C 6.758031 12.190219 9.294653 9.125738 9.065017 29 C 6.313457 11.265796 8.093153 8.402046 8.371047 30 C 5.006630 10.011872 6.888743 7.019509 7.004824 31 C 8.181778 13.498083 10.540469 10.550434 10.482271 32 H 8.287132 5.793910 5.429770 5.613581 6.125569 33 H 4.975812 6.014508 5.567984 2.730963 3.430483 34 H 4.736795 2.554546 4.532843 2.450270 1.971214 35 H 8.040357 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091035 2.197065 3.374685 3.660617 37 H 2.414053 9.141380 7.660415 5.190175 5.092494 38 H 4.382148 10.827286 8.803129 7.130236 7.041986 39 H 6.736116 12.823590 10.462716 9.411526 9.314585 40 H 7.149983 11.630218 8.229012 9.037237 9.019671 41 H 4.964121 9.353770 5.950234 6.595797 6.614321 42 H 4.915192 6.231100 2.319001 3.301506 4.064215 43 H 3.896486 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025305 0.000000 10 N 15.551496 14.356898 13.522653 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205803 1.345761 6.786721 14.303347 13 C 3.592297 2.430310 1.440389 4.667905 12.103731 14 C 4.337844 3.386832 2.477406 3.778009 11.369505 15 C 4.484951 3.304165 2.947598 4.639548 12.053990 16 C 4.470681 3.855122 3.565055 5.563305 12.892797 17 C 5.183195 4.477013 4.553465 6.595858 13.670324 18 C 5.880343 4.692807 5.039058 6.838391 13.650747 19 C 5.869879 4.233081 4.612011 6.140417 12.897859 20 C 5.192199 3.495022 3.581945 5.041732 12.115819 21 C 5.764428 4.599137 3.765501 2.377520 9.926266 22 C 6.732094 5.833489 4.842469 1.342015 8.896677 23 C 8.440684 7.954815 6.795584 2.303909 7.769469 24 C 8.856841 8.010770 6.990411 1.335829 6.853888 25 C 10.279969 9.321068 8.355244 2.435633 5.383617 26 C 11.269789 10.483332 9.437152 3.713668 4.829004 27 C 12.590100 11.707270 10.705875 4.855388 3.506361 28 C 13.001990 11.894172 11.008786 5.056402 2.591694 29 C 12.161587 10.889683 10.103469 4.214294 3.507998 30 C 10.792313 9.567189 8.752190 2.829927 4.828909 31 C 14.406510 13.246618 12.391549 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573982 13.991204 34 H 4.291982 4.220798 3.696801 5.770762 13.118163 35 H 6.711778 5.591354 6.048736 7.763099 14.319470 36 H 6.271077 4.752663 4.175273 2.554825 9.726330 37 H 9.155210 8.850605 7.639326 3.340612 7.706685 38 H 11.112704 10.540578 9.409492 4.073006 5.627612 39 H 13.384512 12.610517 11.561259 5.818396 3.488867 40 H 12.663842 11.238484 10.557802 4.853407 3.490798 41 H 10.203346 8.824299 8.115024 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771777 11.977927 43 H 3.976944 3.229458 2.076828 4.558858 11.818884 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344733 3.973157 3.596002 2.563570 1.398167 17 C 4.845681 4.977283 4.736174 3.831991 2.395750 18 C 5.237580 5.728983 5.113321 4.359612 2.798074 19 C 5.075627 5.575958 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492365 1.477787 2.424130 22 C 6.825065 5.510215 3.564090 2.565697 3.609126 23 C 8.803737 7.155573 5.615325 4.720236 5.829931 24 C 9.012399 7.591636 5.669798 4.785901 5.750681 25 C 10.377492 9.017231 6.990700 6.156732 7.027685 26 C 11.481340 9.980395 8.107597 7.287125 8.231588 27 C 12.749030 11.304260 9.344434 8.548164 9.429205 28 C 13.017460 11.747237 9.604986 8.834262 9.585807 29 C 12.061745 10.948363 8.689274 7.934578 8.580565 30 C 10.717792 9.578398 7.347673 6.561149 7.249823 31 C 14.391939 13.155534 10.978043 10.229298 10.940316 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495541 3.750860 3.837999 2.795637 2.181880 35 H 6.026127 6.686831 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627047 7.870234 6.525515 5.665560 6.792378 38 H 11.451118 9.812764 8.150105 7.331382 8.366543 39 H 13.614280 12.086438 10.224049 9.433934 10.358453 40 H 12.455972 11.492162 9.143874 8.431392 8.956572 41 H 10.017154 9.040457 6.715112 5.953649 6.519443 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670021 4.969602 4.268685 2.993037 22 C 4.481463 5.647096 6.067360 5.479541 4.284596 23 C 6.415132 7.602568 8.202283 7.778008 6.647911 24 C 6.527364 7.605176 7.972874 7.379806 6.293846 25 C 7.833037 8.820718 9.069370 8.415773 7.410310 26 C 8.945514 9.968925 10.312554 9.731091 8.717376 27 C 10.172294 11.132160 11.385270 10.759630 9.804041 28 C 10.416565 11.275404 11.357641 10.636019 9.763155 29 C 9.485411 10.280714 10.247321 9.451908 8.621117 30 C 8.160717 9.013755 9.047718 8.270405 7.369642 31 C 11.776437 12.586948 12.608376 11.867130 11.047798 32 H 5.000559 5.242006 5.486609 5.394497 5.087172 33 H 4.300763 5.449141 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942037 4.849405 4.837375 3.896541 2.686669 37 H 7.272517 8.466189 9.145166 8.792229 7.676633 38 H 8.983735 10.075571 10.557812 10.066865 9.009473 39 H 11.049099 12.032706 12.347002 11.765506 10.798841 40 H 9.907608 10.605628 10.431883 9.570214 8.831502 41 H 7.503988 8.289221 8.208412 7.354852 6.493240 42 H 4.066161 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805571 9.842310 10.005824 11.351615 33 H 4.647157 5.271559 6.603275 7.213128 8.658098 34 H 3.873562 4.588303 6.223341 6.566675 7.935354 35 H 6.005841 7.061416 9.143265 8.881441 9.916282 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202555 4.841418 2.712798 2.746677 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477439 3.778543 4.072690 2.667574 2.149547 42 H 2.693317 3.888081 6.087807 5.899805 7.096051 43 H 2.770718 3.486267 5.205684 5.384644 6.699868 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487115 13.738610 13.958707 12.959223 11.629333 33 H 9.506988 10.858694 11.417689 10.729376 9.360745 34 H 8.931428 10.213109 10.598292 9.781510 8.437790 35 H 11.154285 12.180983 12.101138 10.975353 9.830814 36 H 6.252443 7.325324 7.314283 6.223413 4.923614 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300025 9.451080 9.560137 8.541037 7.253111 43 H 7.708938 8.959677 9.316907 8.507565 7.182068 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836392 4.164470 0.000000 34 H 11.984579 5.223719 3.852471 0.000000 35 H 13.308258 6.126479 7.329373 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821532 37 H 6.598421 10.681201 7.211781 6.970733 10.070355 38 H 4.576424 12.486600 9.235742 8.839568 11.427265 39 H 2.672291 14.623028 11.574793 11.020960 13.143179 40 H 2.674147 13.303379 11.360113 10.304226 11.102499 41 H 4.593617 10.882894 8.934951 7.896133 8.979045 42 H 10.883980 4.586868 3.829267 4.541591 6.136186 43 H 10.691769 5.131900 2.758222 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607657 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548046 6.333963 4.960918 4.306063 0.000000 41 H 4.115066 4.805246 4.303163 4.959302 2.478216 42 H 2.668477 7.061657 8.473458 10.384591 8.879149 43 H 3.314865 6.033462 7.671584 9.781981 9.039486 41 42 43 41 H 0.000000 42 H 6.513075 0.000000 43 H 6.669572 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167521 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474294791 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000003 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3156. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2710 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2131. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 897 535. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 1 cycles NFock= 1 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 0.000000153 0.000000092 0.000000275 2 9 -0.000001552 -0.000000427 0.000000704 3 9 -0.000000519 -0.000000184 -0.000000436 4 8 -0.000000593 -0.000000174 -0.000000020 5 1 -0.000000561 -0.000000157 0.000000259 6 7 -0.000001523 -0.000000533 -0.000000706 7 7 -0.000001219 -0.000000430 -0.000000833 8 7 -0.000000965 -0.000000376 -0.000000689 9 7 0.000000526 0.000000051 0.000000059 10 7 0.000002561 0.000000842 0.000000512 11 6 -0.000001549 -0.000000542 -0.000000819 12 6 -0.000001150 -0.000000421 -0.000000638 13 6 -0.000000579 -0.000000217 -0.000000597 14 6 -0.000000555 -0.000000161 -0.000000084 15 6 -0.000000692 -0.000000320 0.000000054 16 6 -0.000001016 -0.000000292 0.000000293 17 6 -0.000001314 -0.000000418 0.000000424 18 6 -0.000001367 -0.000000574 0.000000221 19 6 -0.000000961 0.000000289 0.000000047 20 6 -0.000000661 -0.000000481 -0.000000048 21 6 -0.000000149 -0.000000083 -0.000000039 22 6 0.000000213 0.000000131 -0.000000032 23 6 0.000000647 0.000000227 0.000000199 24 6 0.000000768 0.000000336 0.000000148 25 6 0.000001168 0.000000364 0.000000259 26 6 0.000001381 0.000000471 0.000000375 27 6 0.000001731 0.000000617 0.000000458 28 6 0.000001887 0.000000624 0.000000414 29 6 0.000001675 0.000000507 0.000000293 30 6 0.000001319 0.000000403 0.000000218 31 6 0.000002289 0.000000709 0.000000400 32 1 -0.000001797 -0.000000632 -0.000000917 33 1 -0.000001020 -0.000000353 -0.000000528 34 1 -0.000001075 -0.000000289 0.000000388 35 1 -0.000001426 -0.000000361 0.000000469 36 1 -0.000000051 -0.000000098 -0.000000242 37 1 0.000000784 0.000000303 0.000000390 38 1 0.000001332 0.000000464 0.000000458 39 1 0.000001976 0.000000661 0.000000555 40 1 0.000001730 0.000000535 0.000000204 41 1 0.000001079 0.000000327 0.000000110 42 1 -0.000000516 -0.000000243 -0.000000799 43 1 -0.000000408 -0.000000184 -0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002561 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000075 Search for a local minimum. Step number 100 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 100 DE= -6.37D-12 DEPred=-4.20D-12 R= 1.52D+00 Trust test= 1.52D+00 RLast= 6.27D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 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 --- 0.00055 0.00290 0.00430 0.00510 0.00660 Eigenvalues --- 0.01157 0.01512 0.01566 0.01675 0.01730 Eigenvalues --- 0.01805 0.01852 0.01973 0.02072 0.02078 Eigenvalues --- 0.02107 0.02126 0.02140 0.02149 0.02183 Eigenvalues --- 0.02195 0.02202 0.02212 0.02224 0.02361 Eigenvalues --- 0.02414 0.02427 0.02478 0.02515 0.02541 Eigenvalues --- 0.02768 0.03793 0.04667 0.04950 0.05468 Eigenvalues --- 0.05759 0.06198 0.06662 0.07144 0.07339 Eigenvalues --- 0.07649 0.08495 0.09327 0.11485 0.12718 Eigenvalues --- 0.14958 0.15420 0.15754 0.15828 0.15977 Eigenvalues --- 0.16000 0.16006 0.16034 0.16076 0.16119 Eigenvalues --- 0.16196 0.16287 0.18957 0.20720 0.22079 Eigenvalues --- 0.22690 0.22950 0.23367 0.23633 0.23804 Eigenvalues --- 0.23861 0.24117 0.24264 0.24813 0.25003 Eigenvalues --- 0.25151 0.25613 0.25877 0.26554 0.26806 Eigenvalues --- 0.27613 0.28641 0.32231 0.33819 0.34301 Eigenvalues --- 0.34335 0.34695 0.34987 0.35246 0.35354 Eigenvalues --- 0.35363 0.35381 0.35452 0.35535 0.35807 Eigenvalues --- 0.35890 0.35939 0.36084 0.36673 0.40179 Eigenvalues --- 0.40550 0.40947 0.41332 0.42046 0.42531 Eigenvalues --- 0.43326 0.44555 0.44887 0.45703 0.46085 Eigenvalues --- 0.46661 0.46799 0.47112 0.47739 0.49193 Eigenvalues --- 0.50293 0.51313 0.51722 0.52542 0.52643 Eigenvalues --- 0.53895 0.54526 0.54997 0.55975 0.57423 Eigenvalues --- 0.60043 0.66083 1.26706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.29857952D-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: 0.55313 0.44687 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 -0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 -0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 -0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 0.00000 -0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 -0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 -0.00000 0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 -0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 -0.00000 -0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 -0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 -0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 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1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 -0.00000 0.00000 0.00000 1.91618 A6 2.11306 -0.00000 -0.00000 0.00000 0.00000 2.11306 A7 2.25318 0.00000 0.00000 -0.00000 -0.00000 2.25318 A8 1.95705 0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 -0.00000 0.00000 0.00000 2.01031 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 -0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 -0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 -0.00000 0.00000 0.00000 1.87898 A17 1.90907 0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 0.00000 1.92257 A19 1.88522 0.00000 -0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 -0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.472217D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200610 5.357296 7.722657 2 9 0 -0.349926 7.417947 1.469624 3 9 0 2.952305 10.149494 4.814114 4 8 0 2.729749 5.925647 5.047760 5 1 0 1.785139 5.732433 4.980047 6 7 0 5.158139 6.088282 1.631976 7 7 0 4.906016 8.150116 2.525583 8 7 0 4.745846 7.199222 3.471107 9 7 0 1.882680 7.727844 8.746253 10 7 0 -0.105239 9.146650 15.942544 11 6 0 5.151696 7.433664 1.444586 12 6 0 4.894494 5.980071 2.920974 13 6 0 4.414078 7.549003 4.828423 14 6 0 2.914225 7.317102 5.135081 15 6 0 2.014238 8.094529 4.123093 16 6 0 1.193724 7.391110 3.236059 17 6 0 0.433826 8.105579 2.322595 18 6 0 0.417223 9.501101 2.306417 19 6 0 1.256595 10.199061 3.160041 20 6 0 2.045122 9.486321 4.023922 21 6 0 2.562540 7.842267 6.470886 22 6 0 2.206059 7.121807 7.593365 23 6 0 1.769414 5.504773 9.340494 24 6 0 1.643084 6.851460 9.725530 25 6 0 1.270720 7.321068 11.068396 26 6 0 1.070092 6.427766 12.128682 27 6 0 0.716136 6.893109 13.384915 28 6 0 0.558533 8.268834 13.596116 29 6 0 0.758861 9.171485 12.542726 30 6 0 1.112066 8.695796 11.291387 31 6 0 0.192523 8.752924 14.890557 32 1 0 5.339626 7.900383 0.486923 33 1 0 4.803699 5.067494 3.491974 34 1 0 1.168350 6.308362 3.198601 35 1 0 -0.298590 9.996202 1.649620 36 1 0 2.576527 8.920319 6.595972 37 1 0 1.619099 4.621715 9.947161 38 1 0 1.191593 5.359518 11.987057 39 1 0 0.562536 6.197425 14.202329 40 1 0 0.636461 10.235972 12.710064 41 1 0 1.268417 9.385570 10.469751 42 1 0 4.668007 8.597188 4.970532 43 1 0 4.998711 6.932088 5.515101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060591 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799153 4.441006 4.571678 0.966543 0.000000 6 N 6.810118 5.668611 5.611162 4.194175 4.765850 7 N 6.490658 5.410735 3.612737 4.005718 4.648597 8 N 5.286454 5.479112 3.704668 2.858754 3.632376 9 N 2.601601 7.617736 4.740275 4.200511 4.263272 10 N 9.340379 14.577849 11.584309 11.709327 11.636440 11 C 7.241160 5.501702 4.854562 4.595955 5.169853 12 C 5.540850 5.628308 4.973949 3.035177 3.737538 13 C 4.252013 5.830475 2.983210 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525930 3.617724 2.362279 2.463943 2.523164 16 C 5.027901 2.346032 3.632018 2.790917 2.478402 17 C 6.311518 1.347095 4.089987 4.177307 3.810501 18 C 7.048919 2.372398 3.624307 5.064249 4.818958 19 C 6.719473 3.629464 2.369356 4.898544 4.852066 20 C 5.545599 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803027 2.867072 2.393048 2.697843 22 C 1.769250 6.642361 4.177081 2.860971 2.989476 23 C 1.680796 8.372720 6.592479 4.418930 4.366415 24 C 2.560246 8.511932 6.059133 4.890757 4.877706 25 C 3.989369 9.735106 7.067090 6.350120 6.313191 26 C 4.673011 10.798723 8.420029 7.290133 7.217878 27 C 6.051739 11.974393 9.437326 8.631267 8.551710 28 C 6.758031 12.190205 9.294653 9.125737 9.065017 29 C 6.313457 11.265783 8.093153 8.402046 8.371048 30 C 5.006630 10.011861 6.888743 7.019509 7.004825 31 C 8.181777 13.498068 10.540470 10.550434 10.482271 32 H 8.287133 5.793915 5.429769 5.613580 6.125565 33 H 4.975816 6.014515 5.567984 2.730964 3.430483 34 H 4.736789 2.554546 4.532843 2.450271 1.971211 35 H 8.040350 2.585040 4.539365 6.106358 5.797706 36 H 3.755778 6.091034 2.197066 3.374685 3.660619 37 H 2.414053 9.141368 7.660414 5.190174 5.092493 38 H 4.382148 10.827271 8.803129 7.130236 7.041985 39 H 6.736115 12.823574 10.462716 9.411525 9.314584 40 H 7.149983 11.630206 8.229012 9.037237 9.019672 41 H 4.964121 9.353761 5.950234 6.595797 6.614322 42 H 4.915196 6.231101 2.318999 3.301506 4.064215 43 H 3.896492 6.723829 3.876966 2.525771 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929329 6.025307 0.000000 10 N 15.551498 14.356900 13.522656 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516458 12 C 1.320126 2.205802 1.345761 6.786723 14.303350 13 C 3.592297 2.430310 1.440389 4.667907 12.103735 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484952 3.304165 2.947599 4.639545 12.053985 16 C 4.470685 3.855124 3.565058 5.563299 12.892788 17 C 5.183200 4.477015 4.553468 6.595851 13.670312 18 C 5.880347 4.692809 5.039060 6.838384 13.650735 19 C 5.869882 4.233082 4.612013 6.140412 12.897851 20 C 5.192200 3.495022 3.581946 5.041730 12.115815 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732095 5.833490 4.842470 1.342015 8.896677 23 C 8.440686 7.954817 6.795587 2.303909 7.769469 24 C 8.856843 8.010772 6.990413 1.335829 6.853888 25 C 10.279971 9.321070 8.355246 2.435633 5.383617 26 C 11.269791 10.483335 9.437156 3.713668 4.829004 27 C 12.590103 11.707273 10.705879 4.855388 3.506361 28 C 13.001992 11.894174 11.008789 5.056402 2.591694 29 C 12.161588 10.889684 10.103471 4.214294 3.507998 30 C 10.792314 9.567191 8.752192 2.829927 4.828909 31 C 14.406512 13.246621 12.391552 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955265 16.433988 33 H 2.151099 3.232173 2.132615 6.573984 13.991207 34 H 4.291988 4.220800 3.696805 5.770757 13.118154 35 H 6.711783 5.591356 6.048739 7.763091 14.319455 36 H 6.271077 4.752662 4.175272 2.554824 9.726330 37 H 9.155212 8.850607 7.639330 3.340612 7.706684 38 H 11.112707 10.540581 9.409496 4.073006 5.627612 39 H 13.384515 12.610520 11.561263 5.818396 3.488867 40 H 12.663843 11.238485 10.557803 4.853407 3.490798 41 H 10.203347 8.824300 8.115025 2.468971 5.647608 42 H 4.204853 2.496857 2.051497 4.771779 11.977932 43 H 3.976944 3.229459 2.076828 4.558862 11.818890 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317362 3.257512 1.548347 0.000000 15 C 4.177892 3.769867 2.560141 1.561567 0.000000 16 C 4.344736 3.973161 3.596003 2.563570 1.398167 17 C 4.845685 4.977288 4.736175 3.831991 2.395749 18 C 5.237584 5.728987 5.113321 4.359612 2.798073 19 C 5.075629 5.575960 4.447022 3.867067 2.435271 20 C 4.529589 4.650721 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424129 22 C 6.825065 5.510216 3.564092 2.565697 3.609124 23 C 8.803739 7.155576 5.615328 4.720236 5.829927 24 C 9.012400 7.591638 5.669801 4.785900 5.750677 25 C 10.377493 9.017233 6.990703 6.156732 7.027681 26 C 11.481342 9.980399 8.107602 7.287125 8.231584 27 C 12.749033 11.304263 9.344439 8.548164 9.429201 28 C 13.017462 11.747239 9.604990 8.834262 9.585803 29 C 12.061746 10.948365 8.689277 7.934578 8.580561 30 C 10.717793 9.578400 7.347675 6.561149 7.249820 31 C 14.391941 13.155537 10.978046 10.229298 10.940311 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164415 34 H 4.495544 3.750866 3.838002 2.795638 2.181880 35 H 6.026131 6.686836 6.188926 5.445016 3.883761 36 H 5.947976 5.246298 2.895054 2.195119 2.667064 37 H 9.627049 7.870238 6.525520 5.665560 6.792374 38 H 11.451121 9.812768 8.150110 7.331382 8.366538 39 H 13.614282 12.086442 10.224053 9.433934 10.358448 40 H 12.455973 11.492163 9.143876 8.431392 8.956569 41 H 10.017155 9.040458 6.715113 5.953649 6.519440 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400194 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541371 4.670018 4.969599 4.268684 2.993036 22 C 4.481458 5.647091 6.067355 5.479538 4.284594 23 C 6.415124 7.602559 8.202275 7.778003 6.647907 24 C 6.527357 7.605167 7.972865 7.379801 6.293843 25 C 7.833029 8.820708 9.069360 8.415767 7.410306 26 C 8.945505 9.968914 10.312542 9.731083 8.717372 27 C 10.172285 11.132147 11.385258 10.759622 9.804036 28 C 10.416556 11.275392 11.357630 10.636011 9.763150 29 C 9.485404 10.280704 10.247311 9.451901 8.621114 30 C 8.160711 9.013745 9.047708 8.270399 7.369639 31 C 11.776428 12.586936 12.608364 11.867121 11.047793 32 H 5.000561 5.242010 5.486612 5.394499 5.087172 33 H 4.300768 5.449147 6.348512 6.247008 5.236292 34 H 1.083692 2.130000 3.399084 3.891890 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849404 4.837374 3.896540 2.686669 37 H 7.272509 8.466179 9.145157 8.792224 7.676629 38 H 8.983726 10.075559 10.557800 10.066857 9.009468 39 H 11.049089 12.032693 12.346989 11.765498 10.798836 40 H 9.907601 10.605619 10.431873 9.570208 8.831498 41 H 7.503982 8.289214 8.208404 7.354847 6.493237 42 H 4.066161 5.018121 5.097424 4.181101 2.926800 43 H 4.458999 5.692746 6.155122 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472041 5.549030 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597226 7.805572 9.842311 10.005825 11.351616 33 H 4.647158 5.271561 6.603279 7.213131 8.658101 34 H 3.873561 4.588298 6.223333 6.566668 7.935346 35 H 6.005839 7.061410 9.143255 8.881431 9.916270 36 H 1.085375 2.089661 4.455310 3.865957 4.925983 37 H 4.831824 3.483581 1.081864 2.240861 2.943644 38 H 6.202554 4.841418 2.712797 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477439 3.778543 4.072690 2.667574 2.149547 42 H 2.693318 3.888084 6.087811 5.899809 7.096055 43 H 2.770718 3.486271 5.205691 5.384649 6.699874 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487116 13.738612 13.958708 12.959224 11.629333 33 H 9.506992 10.858698 11.417692 10.729379 9.360747 34 H 8.931419 10.213100 10.598284 9.781504 8.437784 35 H 11.154271 12.180968 12.101124 10.975341 9.830803 36 H 6.252443 7.325324 7.314283 6.223413 4.923614 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300030 9.451085 9.560141 8.541040 7.253114 43 H 7.708945 8.959684 9.316913 8.507569 7.182072 31 32 33 34 35 31 C 0.000000 32 H 15.319405 0.000000 33 H 12.836395 4.164470 0.000000 34 H 11.984571 5.223722 3.852478 0.000000 35 H 13.308243 6.126484 7.329378 4.260448 0.000000 36 H 8.632012 6.781996 5.425806 4.510810 5.821530 37 H 6.598421 10.681203 7.211785 6.970725 10.070344 38 H 4.576424 12.486603 9.235747 8.839558 11.427251 39 H 2.672291 14.623031 11.574797 11.020950 13.143163 40 H 2.674147 13.303380 11.360115 10.304220 11.102487 41 H 4.593617 10.882894 8.934952 7.896128 8.979036 42 H 10.883984 4.586868 3.829267 4.541592 6.136186 43 H 10.691775 5.131900 2.758222 4.519610 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607657 2.210947 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548047 6.333963 4.960918 4.306063 0.000000 41 H 4.115066 4.805246 4.303163 4.959302 2.478216 42 H 2.668476 7.061662 8.473464 10.384597 8.879152 43 H 3.314864 6.033470 7.671592 9.781989 9.039489 41 42 43 41 H 0.000000 42 H 6.513077 0.000000 43 H 6.669574 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167519 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475365668 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000002 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2420 2266. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2845 1224. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 4 cycles NFock= 4 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 0.000000181 0.000000044 0.000000150 2 9 -0.000001507 -0.000000385 0.000000728 3 9 -0.000000532 -0.000000210 -0.000000454 4 8 -0.000000546 -0.000000195 -0.000000028 5 1 -0.000000598 -0.000000150 0.000000272 6 7 -0.000001517 -0.000000532 -0.000000703 7 7 -0.000001206 -0.000000461 -0.000000830 8 7 -0.000000978 -0.000000371 -0.000000670 9 7 0.000000521 0.000000197 0.000000054 10 7 0.000002577 0.000000831 0.000000493 11 6 -0.000001537 -0.000000515 -0.000000834 12 6 -0.000001164 -0.000000411 -0.000000632 13 6 -0.000000599 -0.000000245 -0.000000652 14 6 -0.000000480 -0.000000146 -0.000000187 15 6 -0.000000804 -0.000000208 -0.000000022 16 6 -0.000001040 -0.000000276 0.000000286 17 6 -0.000001284 -0.000000326 0.000000425 18 6 -0.000001196 -0.000000284 0.000000358 19 6 -0.000000997 -0.000000514 0.000000024 20 6 -0.000000780 -0.000000145 -0.000000132 21 6 -0.000000112 -0.000000052 -0.000000203 22 6 0.000000161 0.000000062 0.000000072 23 6 0.000000630 0.000000225 0.000000324 24 6 0.000000759 0.000000216 0.000000259 25 6 0.000001158 0.000000385 0.000000276 26 6 0.000001439 0.000000478 0.000000394 27 6 0.000001803 0.000000579 0.000000463 28 6 0.000001901 0.000000611 0.000000376 29 6 0.000001624 0.000000530 0.000000244 30 6 0.000001256 0.000000389 0.000000191 31 6 0.000002252 0.000000749 0.000000504 32 1 -0.000001788 -0.000000632 -0.000000922 33 1 -0.000001028 -0.000000362 -0.000000517 34 1 -0.000001074 -0.000000299 0.000000390 35 1 -0.000001412 -0.000000398 0.000000487 36 1 -0.000000056 -0.000000010 -0.000000226 37 1 0.000000776 0.000000260 0.000000415 38 1 0.000001370 0.000000456 0.000000465 39 1 0.000002011 0.000000666 0.000000574 40 1 0.000001692 0.000000539 0.000000205 41 1 0.000001043 0.000000330 0.000000094 42 1 -0.000000510 -0.000000221 -0.000000779 43 1 -0.000000407 -0.000000200 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002577 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000020 Search for a local minimum. Step number 101 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 101 DE= 1.73D-11 DEPred=-5.47D-12 R=-3.16D+00 Trust test=-3.16D+00 RLast= 1.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 Eigenvalues --- 0.00065 0.00265 0.00382 0.00504 0.00648 Eigenvalues --- 0.01174 0.01506 0.01578 0.01707 0.01803 Eigenvalues --- 0.01824 0.01853 0.01985 0.02075 0.02081 Eigenvalues --- 0.02109 0.02124 0.02139 0.02147 0.02182 Eigenvalues --- 0.02194 0.02199 0.02211 0.02222 0.02345 Eigenvalues --- 0.02365 0.02421 0.02489 0.02510 0.02567 Eigenvalues --- 0.02765 0.03809 0.04726 0.04960 0.05500 Eigenvalues --- 0.05724 0.06138 0.06665 0.07032 0.07396 Eigenvalues --- 0.07638 0.08496 0.09350 0.11138 0.12697 Eigenvalues --- 0.14665 0.15406 0.15791 0.15850 0.15993 Eigenvalues --- 0.15999 0.16006 0.16036 0.16077 0.16128 Eigenvalues --- 0.16192 0.16301 0.18945 0.21169 0.22078 Eigenvalues --- 0.22669 0.22984 0.23236 0.23718 0.23839 Eigenvalues --- 0.23876 0.24118 0.24242 0.24818 0.25029 Eigenvalues --- 0.25167 0.25585 0.25873 0.26504 0.26816 Eigenvalues --- 0.27626 0.28590 0.32177 0.32720 0.34339 Eigenvalues --- 0.34462 0.34746 0.34990 0.35248 0.35354 Eigenvalues --- 0.35369 0.35389 0.35452 0.35532 0.35826 Eigenvalues --- 0.35868 0.35922 0.36069 0.36733 0.40398 Eigenvalues --- 0.40600 0.40793 0.41283 0.42037 0.42531 Eigenvalues --- 0.43384 0.44199 0.44876 0.45714 0.46033 Eigenvalues --- 0.46669 0.46857 0.47120 0.47854 0.49050 Eigenvalues --- 0.50231 0.50769 0.51824 0.52369 0.52666 Eigenvalues --- 0.54096 0.54525 0.54800 0.55924 0.57427 Eigenvalues --- 0.59926 0.65372 1.26732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-4.83180801D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.93763 0.06237 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 -0.00000 -0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 -0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 -0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 -0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 -0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 -0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 -0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 -0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 -0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 -0.00000 0.00000 0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 -0.00000 -0.00000 0.00000 0.00000 2.77891 R36 2.64727 -0.00000 -0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 -0.00000 0.00000 0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 -0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 -0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 -0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 0.00000 3.13932 D98 -0.00200 -0.00000 -0.00000 0.00000 0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.135961D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200607 5.357296 7.722658 2 9 0 -0.349911 7.417946 1.469603 3 9 0 2.952294 10.149496 4.814116 4 8 0 2.729740 5.925648 5.047760 5 1 0 1.785129 5.732434 4.980047 6 7 0 5.158140 6.088284 1.631983 7 7 0 4.906019 8.150117 2.525591 8 7 0 4.745842 7.199223 3.471113 9 7 0 1.882673 7.727844 8.746254 10 7 0 -0.105227 9.146648 15.942550 11 6 0 5.151701 7.433666 1.444594 12 6 0 4.894489 5.980071 2.920979 13 6 0 4.414070 7.549003 4.828427 14 6 0 2.914216 7.317103 5.135081 15 6 0 2.014234 8.094530 4.123088 16 6 0 1.193726 7.391110 3.236048 17 6 0 0.433835 8.105578 2.322579 18 6 0 0.417230 9.501101 2.306401 19 6 0 1.256596 10.199060 3.160031 20 6 0 2.045117 9.486321 4.023918 21 6 0 2.562528 7.842268 6.470885 22 6 0 2.206050 7.121808 7.593365 23 6 0 1.769416 5.504773 9.340496 24 6 0 1.643082 6.851460 9.725532 25 6 0 1.270720 7.321067 11.068399 26 6 0 1.070096 6.427765 12.128685 27 6 0 0.716143 6.893108 13.384919 28 6 0 0.558540 8.268833 13.596120 29 6 0 0.758865 9.171484 12.542729 30 6 0 1.112067 8.695795 11.291390 31 6 0 0.192533 8.752923 14.890562 32 1 0 5.339637 7.900386 0.486932 33 1 0 4.803690 5.067494 3.491978 34 1 0 1.168355 6.308362 3.198591 35 1 0 -0.298578 9.996201 1.649599 36 1 0 2.576511 8.920320 6.595971 37 1 0 1.619105 4.621715 9.947164 38 1 0 1.191597 5.359517 11.987060 39 1 0 0.562546 6.197424 14.202334 40 1 0 0.636465 10.235971 12.710068 41 1 0 1.268415 9.385569 10.469753 42 1 0 4.668000 8.597188 4.970538 43 1 0 4.998701 6.932088 5.515108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060604 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441010 4.571678 0.966543 0.000000 6 N 6.810115 5.668597 5.611165 4.194176 4.765854 7 N 6.490656 5.410729 3.612741 4.005720 4.648602 8 N 5.286450 5.479105 3.704670 2.858754 3.632378 9 N 2.601601 7.617750 4.740274 4.200511 4.263272 10 N 9.340379 14.577877 11.584308 11.709327 11.636441 11 C 7.241158 5.501692 4.854565 4.595957 5.169858 12 C 5.540846 5.628296 4.973951 3.035177 3.737540 13 C 4.252008 5.830472 2.983213 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525935 3.617725 2.362279 2.463943 2.523166 16 C 5.027910 2.346032 3.632018 2.790917 2.478406 17 C 6.311529 1.347095 4.089987 4.177306 3.810505 18 C 7.048929 2.372398 3.624307 5.064249 4.818961 19 C 6.719480 3.629464 2.369356 4.898543 4.852067 20 C 5.545603 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803032 2.867072 2.393048 2.697841 22 C 1.769251 6.642372 4.177081 2.860971 2.989476 23 C 1.680796 8.372738 6.592479 4.418930 4.366416 24 C 2.560247 8.511950 6.059133 4.890757 4.877706 25 C 3.989369 9.735128 7.067089 6.350120 6.313192 26 C 4.673011 10.798746 8.420028 7.290133 7.217879 27 C 6.051739 11.974418 9.437325 8.631267 8.551711 28 C 6.758031 12.190230 9.294652 9.125738 9.065018 29 C 6.313457 11.265807 8.093152 8.402046 8.371048 30 C 5.006630 10.011883 6.888742 7.019509 7.004825 31 C 8.181778 13.498095 10.540468 10.550434 10.482272 32 H 8.287131 5.793906 5.429772 5.613582 6.125571 33 H 4.975810 6.014502 5.567985 2.730962 3.430482 34 H 4.736798 2.554547 4.532843 2.450269 1.971216 35 H 8.040362 2.585040 4.539365 6.106358 5.797709 36 H 3.755778 6.091037 2.197064 3.374685 3.660616 37 H 2.414053 9.141388 7.660414 5.190175 5.092495 38 H 4.382148 10.827293 8.803128 7.130236 7.041986 39 H 6.736116 12.823599 10.462715 9.411526 9.314585 40 H 7.149983 11.630231 8.229010 9.037237 9.019672 41 H 4.964121 9.353782 5.950233 6.595797 6.614322 42 H 4.915190 6.231098 2.319003 3.301506 4.064215 43 H 3.896482 6.723825 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001855 6.929328 6.025304 0.000000 10 N 15.551494 14.356895 13.522650 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516454 12 C 1.320126 2.205802 1.345761 6.786720 14.303345 13 C 3.592297 2.430310 1.440389 4.667903 12.103728 14 C 4.337844 3.386832 2.477406 3.778009 11.369505 15 C 4.484950 3.304165 2.947598 4.639551 12.053993 16 C 4.470677 3.855121 3.565053 5.563309 12.892804 17 C 5.183190 4.477011 4.553463 6.595863 13.670334 18 C 5.880339 4.692806 5.039056 6.838397 13.650757 19 C 5.869877 4.233080 4.612010 6.140421 12.897865 20 C 5.192198 3.495023 3.581945 5.041735 12.115822 21 C 5.764428 4.599137 3.765501 2.377520 9.926266 22 C 6.732094 5.833488 4.842468 1.342015 8.896677 23 C 8.440682 7.954814 6.795582 2.303909 7.769470 24 C 8.856840 8.010769 6.990409 1.335829 6.853888 25 C 10.279967 9.321067 8.355242 2.435633 5.383617 26 C 11.269787 10.483331 9.437150 3.713668 4.829004 27 C 12.590099 11.707268 10.705873 4.855388 3.506361 28 C 13.001988 11.894170 11.008784 5.056402 2.591694 29 C 12.161585 10.889681 10.103466 4.214294 3.507998 30 C 10.792311 9.567187 8.752187 2.829926 4.828909 31 C 14.406508 13.246616 12.391546 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433984 33 H 2.151099 3.232173 2.132615 6.573980 13.991201 34 H 4.291978 4.220796 3.696798 5.770766 13.118170 35 H 6.711773 5.591352 6.048734 7.763106 14.319482 36 H 6.271077 4.752664 4.175273 2.554824 9.726329 37 H 9.155208 8.850603 7.639324 3.340612 7.706685 38 H 11.112703 10.540577 9.409491 4.073006 5.627612 39 H 13.384511 12.610515 11.561257 5.818396 3.488867 40 H 12.663839 11.238481 10.557798 4.853407 3.490798 41 H 10.203344 8.824297 8.115021 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771775 11.977923 43 H 3.976944 3.229458 2.076828 4.558855 11.818879 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769864 2.560140 1.561567 0.000000 16 C 4.344731 3.973153 3.596000 2.563569 1.398167 17 C 4.845678 4.977279 4.736172 3.831991 2.395750 18 C 5.237578 5.728980 5.113320 4.359612 2.798074 19 C 5.075626 5.575956 4.447021 3.867067 2.435270 20 C 4.529589 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825065 5.510214 3.564089 2.565697 3.609128 23 C 8.803736 7.155571 5.615322 4.720236 5.829934 24 C 9.012398 7.591634 5.669795 4.785900 5.750683 25 C 10.377491 9.017229 6.990697 6.156732 7.027688 26 C 11.481339 9.980394 8.107595 7.287125 8.231591 27 C 12.749029 11.304258 9.344432 8.548164 9.429208 28 C 13.017458 11.747234 9.604983 8.834261 9.585811 29 C 12.061743 10.948360 8.689271 7.934578 8.580568 30 C 10.717790 9.578395 7.347670 6.561149 7.249827 31 C 14.391937 13.155532 10.978040 10.229298 10.940319 32 H 1.081787 3.132148 4.452946 5.275242 4.931291 33 H 3.148279 1.080315 2.845310 3.366102 4.164410 34 H 4.495538 3.750856 3.837998 2.795636 2.181880 35 H 6.026123 6.686827 6.188924 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627046 7.870232 6.525513 5.665560 6.792381 38 H 11.451118 9.812762 8.150104 7.331382 8.366545 39 H 13.614278 12.086436 10.224047 9.433934 10.358456 40 H 12.455970 11.492159 9.143870 8.431392 8.956576 41 H 10.017152 9.040454 6.715108 5.953649 6.519447 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104153 2.765267 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541374 4.670023 4.969603 4.268686 2.993037 22 C 4.481466 5.647100 6.067364 5.479544 4.284598 23 C 6.415136 7.602574 8.202289 7.778012 6.647913 24 C 6.527369 7.605183 7.972880 7.379811 6.293849 25 C 7.833042 8.820725 9.069377 8.415778 7.410312 26 C 8.945519 9.968932 10.312560 9.731095 8.717378 27 C 10.172299 11.132167 11.385277 10.759635 9.804043 28 C 10.416571 11.275413 11.357650 10.636025 9.763157 29 C 9.485418 10.280724 10.247331 9.451914 8.621120 30 C 8.160724 9.013764 9.047727 8.270411 7.369645 31 C 11.776444 12.586957 12.608385 11.867136 11.047801 32 H 5.000557 5.242003 5.486606 5.394496 5.087172 33 H 4.300759 5.449136 6.348503 6.247002 5.236289 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942038 4.849407 4.837377 3.896542 2.686670 37 H 7.272522 8.466196 9.145172 8.792234 7.676635 38 H 8.983740 10.075577 10.557818 10.066868 9.009475 39 H 11.049104 12.032714 12.347009 11.765511 10.798843 40 H 9.907615 10.605638 10.431893 9.570221 8.831505 41 H 7.503995 8.289231 8.208422 7.354859 6.493243 42 H 4.066160 5.018119 5.097424 4.181101 2.926800 43 H 4.458996 5.692743 6.155120 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791924 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794153 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805571 9.842309 10.005823 11.351614 33 H 4.647157 5.271557 6.603272 7.213125 8.658096 34 H 3.873564 4.588306 6.223346 6.566680 7.935359 35 H 6.005843 7.061421 9.143272 8.881449 9.916291 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202555 4.841418 2.712798 2.746677 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954634 6.192112 5.917924 4.623381 3.405000 41 H 4.477438 3.778542 4.072690 2.667574 2.149547 42 H 2.693317 3.888080 6.087804 5.899802 7.096048 43 H 2.770717 3.486265 5.205680 5.384640 6.699864 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487114 13.738609 13.958705 12.959222 11.629331 33 H 9.506986 10.858692 11.417686 10.729373 9.360742 34 H 8.931433 10.213114 10.598299 9.781517 8.437797 35 H 11.154293 12.180993 12.101150 10.975365 9.830825 36 H 6.252443 7.325324 7.314283 6.223412 4.923614 37 H 2.884833 4.218142 5.266987 5.308237 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300023 9.451078 9.560133 8.541033 7.253107 43 H 7.708935 8.959673 9.316902 8.507560 7.182063 31 32 33 34 35 31 C 0.000000 32 H 15.319402 0.000000 33 H 12.836389 4.164470 0.000000 34 H 11.984586 5.223717 3.852466 0.000000 35 H 13.308270 6.126476 7.329369 4.260449 0.000000 36 H 8.632011 6.781997 5.425806 4.510812 5.821534 37 H 6.598422 10.681200 7.211777 6.970739 10.070362 38 H 4.576424 12.486600 9.235741 8.839572 11.427272 39 H 2.672291 14.623027 11.574791 11.020965 13.143188 40 H 2.674147 13.303377 11.360110 10.304233 11.102512 41 H 4.593617 10.882892 8.934948 7.896139 8.979057 42 H 10.883976 4.586867 3.829267 4.541589 6.136185 43 H 10.691764 5.131900 2.758223 4.519606 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607658 2.210947 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548046 6.333963 4.960918 4.306063 0.000000 41 H 4.115065 4.805246 4.303163 4.959302 2.478216 42 H 2.668477 7.061654 8.473456 10.384589 8.879145 43 H 3.314866 6.033458 7.671582 9.781978 9.039480 41 42 43 41 H 0.000000 42 H 6.513071 0.000000 43 H 6.669566 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167524 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473651201 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3416. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1900 1856. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2041 1908. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 4 cycles NFock= 4 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 0.000000172 0.000000082 0.000000171 2 9 -0.000001537 -0.000000401 0.000000724 3 9 -0.000000514 -0.000000204 -0.000000448 4 8 -0.000000557 -0.000000163 -0.000000008 5 1 -0.000000608 -0.000000164 0.000000262 6 7 -0.000001509 -0.000000526 -0.000000729 7 7 -0.000001229 -0.000000445 -0.000000794 8 7 -0.000000966 -0.000000345 -0.000000721 9 7 0.000000513 0.000000194 0.000000051 10 7 0.000002569 0.000000834 0.000000509 11 6 -0.000001542 -0.000000567 -0.000000815 12 6 -0.000001166 -0.000000397 -0.000000610 13 6 -0.000000586 -0.000000243 -0.000000616 14 6 -0.000000479 -0.000000168 -0.000000246 15 6 -0.000000765 -0.000000247 0.000000010 16 6 -0.000001042 -0.000000291 0.000000286 17 6 -0.000001250 -0.000000356 0.000000462 18 6 -0.000001213 -0.000000306 0.000000349 19 6 -0.000000993 -0.000000364 0.000000022 20 6 -0.000000786 -0.000000214 -0.000000151 21 6 -0.000000104 -0.000000030 -0.000000152 22 6 0.000000176 0.000000021 0.000000061 23 6 0.000000618 0.000000214 0.000000287 24 6 0.000000782 0.000000222 0.000000213 25 6 0.000001162 0.000000391 0.000000267 26 6 0.000001429 0.000000467 0.000000442 27 6 0.000001796 0.000000639 0.000000473 28 6 0.000001884 0.000000612 0.000000410 29 6 0.000001609 0.000000490 0.000000296 30 6 0.000001254 0.000000425 0.000000209 31 6 0.000002290 0.000000711 0.000000382 32 1 -0.000001799 -0.000000633 -0.000000917 33 1 -0.000001020 -0.000000365 -0.000000528 34 1 -0.000001077 -0.000000290 0.000000390 35 1 -0.000001422 -0.000000390 0.000000494 36 1 -0.000000054 -0.000000028 -0.000000224 37 1 0.000000770 0.000000277 0.000000409 38 1 0.000001367 0.000000455 0.000000456 39 1 0.000002010 0.000000666 0.000000558 40 1 0.000001696 0.000000532 0.000000195 41 1 0.000001046 0.000000328 0.000000094 42 1 -0.000000520 -0.000000234 -0.000000793 43 1 -0.000000407 -0.000000191 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002569 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000014 Search for a local minimum. Step number 102 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 102 DE= -4.32D-11 DEPred=-1.14D-12 R= 3.80D+01 Trust test= 3.80D+01 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 Eigenvalues --- 0.00059 0.00274 0.00390 0.00510 0.00661 Eigenvalues --- 0.01162 0.01502 0.01582 0.01713 0.01804 Eigenvalues --- 0.01819 0.01857 0.01968 0.02073 0.02078 Eigenvalues --- 0.02106 0.02129 0.02139 0.02147 0.02182 Eigenvalues --- 0.02194 0.02201 0.02211 0.02221 0.02337 Eigenvalues --- 0.02372 0.02424 0.02488 0.02509 0.02547 Eigenvalues --- 0.02774 0.03799 0.04722 0.04948 0.05503 Eigenvalues --- 0.05755 0.06075 0.06682 0.07077 0.07373 Eigenvalues --- 0.07644 0.08493 0.09336 0.11365 0.12740 Eigenvalues --- 0.14993 0.15343 0.15767 0.15867 0.15993 Eigenvalues --- 0.15999 0.16006 0.16034 0.16077 0.16129 Eigenvalues --- 0.16189 0.16299 0.18924 0.21038 0.22081 Eigenvalues --- 0.22683 0.22988 0.23288 0.23721 0.23806 Eigenvalues --- 0.23863 0.24119 0.24249 0.24827 0.25013 Eigenvalues --- 0.25165 0.25565 0.25873 0.26547 0.26816 Eigenvalues --- 0.27610 0.28650 0.32208 0.33699 0.34330 Eigenvalues --- 0.34387 0.34691 0.34990 0.35253 0.35356 Eigenvalues --- 0.35368 0.35390 0.35451 0.35539 0.35822 Eigenvalues --- 0.35876 0.35938 0.36102 0.36611 0.40508 Eigenvalues --- 0.40582 0.40858 0.41233 0.42049 0.42530 Eigenvalues --- 0.43387 0.44414 0.44921 0.45720 0.46027 Eigenvalues --- 0.46686 0.46847 0.47111 0.47826 0.49097 Eigenvalues --- 0.50240 0.50996 0.51802 0.52522 0.52594 Eigenvalues --- 0.53865 0.54540 0.54948 0.55914 0.57424 Eigenvalues --- 0.60069 0.66375 1.26769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.74124112D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.94188018D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 -0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 -0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 -0.00000 0.00000 -0.00000 -0.00000 2.25318 A8 1.95705 -0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93411 A25 1.93513 0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 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0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 -0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00000 0.00000 3.13751 D5 -2.86446 0.00000 0.00000 0.00001 0.00001 -2.86446 D6 -0.76026 0.00000 0.00000 0.00001 0.00001 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 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D81 0.05904 0.00000 0.00000 -0.00001 -0.00001 0.05903 D82 -3.08174 0.00000 0.00000 -0.00001 -0.00001 -3.08175 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D87 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.489513D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200617 5.357295 7.722659 2 9 0 -0.349935 7.417943 1.469638 3 9 0 2.952309 10.149493 4.814112 4 8 0 2.729757 5.925646 5.047761 5 1 0 1.785147 5.732430 4.980049 6 7 0 5.158136 6.088287 1.631970 7 7 0 4.906014 8.150120 2.525579 8 7 0 4.745847 7.199224 3.471103 9 7 0 1.882685 7.727843 8.746253 10 7 0 -0.105250 9.146653 15.942538 11 6 0 5.151692 7.433669 1.444581 12 6 0 4.894495 5.980074 2.920968 13 6 0 4.414083 7.549004 4.828419 14 6 0 2.914231 7.317101 5.135082 15 6 0 2.014240 8.094527 4.123096 16 6 0 1.193722 7.391107 3.236066 17 6 0 0.433821 8.105575 2.322605 18 6 0 0.417216 9.501098 2.306426 19 6 0 1.256592 10.199057 3.160046 20 6 0 2.045123 9.486319 4.023925 21 6 0 2.562548 7.842266 6.470886 22 6 0 2.206065 7.121806 7.593366 23 6 0 1.769419 5.504772 9.340495 24 6 0 1.643087 6.851459 9.725530 25 6 0 1.270720 7.321068 11.068395 26 6 0 1.070079 6.427766 12.128678 27 6 0 0.716120 6.893110 13.384910 28 6 0 0.558528 8.268836 13.596112 29 6 0 0.758869 9.171487 12.542725 30 6 0 1.112078 8.695797 11.291388 31 6 0 0.192515 8.752926 14.890553 32 1 0 5.339619 7.900389 0.486917 33 1 0 4.803704 5.067496 3.491967 34 1 0 1.168349 6.308359 3.198609 35 1 0 -0.298600 9.996198 1.649633 36 1 0 2.576534 8.920318 6.595973 37 1 0 1.619104 4.621715 9.947162 38 1 0 1.191570 5.359517 11.987052 39 1 0 0.562509 6.197426 14.202322 40 1 0 0.636478 10.235974 12.710065 41 1 0 1.268438 9.385571 10.469754 42 1 0 4.668012 8.597189 4.970529 43 1 0 4.998719 6.932089 5.515096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060585 0.000000 3 F 5.655957 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799151 4.441004 4.571679 0.966543 0.000000 6 N 6.810122 5.668615 5.611158 4.194175 4.765850 7 N 6.490661 5.410739 3.612733 4.005718 4.648597 8 N 5.286457 5.479115 3.704664 2.858754 3.632376 9 N 2.601601 7.617727 4.740276 4.200511 4.263271 10 N 9.340379 14.577831 11.584310 11.709327 11.636438 11 C 7.241163 5.501707 4.854557 4.595956 5.169853 12 C 5.540854 5.628311 4.973946 3.035177 3.737538 13 C 4.252016 5.830477 2.983208 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525928 3.617724 2.362279 2.463943 2.523163 16 C 5.027897 2.346032 3.632018 2.790917 2.478401 17 C 6.311513 1.347095 4.089987 4.177307 3.810500 18 C 7.048915 2.372398 3.624307 5.064249 4.818958 19 C 6.719470 3.629464 2.369356 4.898544 4.852066 20 C 5.545597 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803025 2.867074 2.393048 2.697843 22 C 1.769250 6.642355 4.177083 2.860972 2.989475 23 C 1.680796 8.372710 6.592481 4.418931 4.366413 24 C 2.560246 8.511921 6.059135 4.890758 4.877704 25 C 3.989369 9.735094 7.067092 6.350120 6.313189 26 C 4.673011 10.798705 8.420031 7.290134 7.217875 27 C 6.051739 11.974374 9.437328 8.631267 8.551706 28 C 6.758031 12.190189 9.294654 9.125738 9.065015 29 C 6.313457 11.265773 8.093154 8.402046 8.371047 30 C 5.006630 10.011852 6.888744 7.019509 7.004824 31 C 8.181778 13.498051 10.540470 10.550434 10.482268 32 H 8.287135 5.793921 5.429763 5.613580 6.125565 33 H 4.975821 6.014517 5.567982 2.730965 3.430483 34 H 4.736784 2.554546 4.532844 2.450271 1.971209 35 H 8.040345 2.585040 4.539365 6.106358 5.797705 36 H 3.755778 6.091032 2.197068 3.374685 3.660619 37 H 2.414053 9.141358 7.660416 5.190175 5.092491 38 H 4.382149 10.827251 8.803132 7.130237 7.041980 39 H 6.736116 12.823552 10.462718 9.411526 9.314579 40 H 7.149983 11.630198 8.229011 9.037237 9.019672 41 H 4.964121 9.353757 5.950234 6.595797 6.614324 42 H 4.915198 6.231103 2.318997 3.301506 4.064215 43 H 3.896496 6.723830 3.876965 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001859 6.929330 6.025309 0.000000 10 N 15.551502 14.356902 13.522660 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005458 15.516460 12 C 1.320126 2.205802 1.345761 6.786726 14.303355 13 C 3.592297 2.430310 1.440389 4.667910 12.103739 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484952 3.304165 2.947599 4.639542 12.053980 16 C 4.470688 3.855127 3.565061 5.563293 12.892778 17 C 5.183202 4.477018 4.553471 6.595843 13.670298 18 C 5.880348 4.692811 5.039061 6.838377 13.650720 19 C 5.869881 4.233081 4.612012 6.140407 12.897840 20 C 5.192198 3.495020 3.581944 5.041727 12.115809 21 C 5.764429 4.599136 3.765502 2.377520 9.926266 22 C 6.732097 5.833491 4.842472 1.342015 8.896677 23 C 8.440691 7.954820 6.795591 2.303909 7.769470 24 C 8.856846 8.010774 6.990417 1.335829 6.853888 25 C 10.279975 9.321072 8.355250 2.435633 5.383617 26 C 11.269798 10.483340 9.437162 3.713668 4.829004 27 C 12.590109 11.707278 10.705885 4.855388 3.506361 28 C 13.001996 11.894176 11.008793 5.056402 2.591694 29 C 12.161589 10.889684 10.103472 4.214293 3.507998 30 C 10.792315 9.567190 8.752192 2.829926 4.828908 31 C 14.406516 13.246623 12.391556 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955266 16.433989 33 H 2.151099 3.232173 2.132615 6.573988 13.991214 34 H 4.291992 4.220804 3.696808 5.770751 13.118144 35 H 6.711785 5.591359 6.048741 7.763083 14.319436 36 H 6.271076 4.752661 4.175272 2.554825 9.726329 37 H 9.155218 8.850611 7.639334 3.340612 7.706686 38 H 11.112717 10.540589 9.409505 4.073006 5.627612 39 H 13.384523 12.610526 11.561271 5.818396 3.488867 40 H 12.663842 11.238482 10.557802 4.853407 3.490798 41 H 10.203345 8.824296 8.115023 2.468970 5.647608 42 H 4.204853 2.496857 2.051497 4.771782 11.977936 43 H 3.976944 3.229459 2.076828 4.558867 11.818898 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317362 3.257512 1.548347 0.000000 15 C 4.177892 3.769867 2.560142 1.561567 0.000000 16 C 4.344739 3.973163 3.596004 2.563570 1.398167 17 C 4.845688 4.977290 4.736176 3.831991 2.395749 18 C 5.237585 5.728988 5.113322 4.359612 2.798073 19 C 5.075627 5.575959 4.447022 3.867067 2.435271 20 C 4.529587 4.650719 3.164234 2.587571 1.395662 21 C 5.668718 4.637635 2.492365 1.477787 2.424128 22 C 6.825067 5.510219 3.564095 2.565697 3.609121 23 C 8.803742 7.155581 5.615333 4.720236 5.829924 24 C 9.012403 7.591643 5.669805 4.785901 5.750673 25 C 10.377496 9.017238 6.990707 6.156732 7.027677 26 C 11.481348 9.980407 8.107609 7.287126 8.231578 27 C 12.749038 11.304271 9.344446 8.548165 9.429195 28 C 13.017464 11.747244 9.604994 8.834262 9.585798 29 C 12.061746 10.948367 8.689278 7.934577 8.580557 30 C 10.717792 9.578401 7.347676 6.561148 7.249816 31 C 14.391943 13.155542 10.978051 10.229298 10.940306 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164414 34 H 4.495549 3.750870 3.838004 2.795638 2.181881 35 H 6.026133 6.686837 6.188927 5.445016 3.883761 36 H 5.947975 5.246298 2.895053 2.195119 2.667063 37 H 9.627053 7.870243 6.525524 5.665561 6.792371 38 H 11.451129 9.812778 8.150120 7.331384 8.366532 39 H 13.614289 12.086451 10.224062 9.433935 10.358442 40 H 12.455971 11.492163 9.143875 8.431391 8.956565 41 H 10.017151 9.040457 6.715111 5.953648 6.519438 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541369 4.670016 4.969597 4.268682 2.993035 22 C 4.481454 5.647086 6.067351 5.479535 4.284593 23 C 6.415118 7.602551 8.202268 7.777998 6.647905 24 C 6.527350 7.605159 7.972857 7.379795 6.293840 25 C 7.833021 8.820697 9.069350 8.415760 7.410302 26 C 8.945495 9.968899 10.312528 9.731074 8.717367 27 C 10.172273 11.132132 11.385243 10.759612 9.804031 28 C 10.416547 11.275380 11.357617 10.636002 9.763145 29 C 9.485397 10.280695 10.247302 9.451894 8.621110 30 C 8.160705 9.013738 9.047701 8.270393 7.369635 31 C 11.776418 12.586922 12.608350 11.867112 11.047788 32 H 5.000564 5.242013 5.486613 5.394497 5.087170 33 H 4.300770 5.449148 6.348512 6.247007 5.236291 34 H 1.083692 2.130000 3.399084 3.891890 3.398427 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942034 4.849402 4.837372 3.896539 2.686668 37 H 7.272503 8.466171 9.145150 8.792219 7.676627 38 H 8.983714 10.075543 10.557785 10.066847 9.009464 39 H 11.049076 12.032676 12.346972 11.765487 10.798830 40 H 9.907596 10.605612 10.431866 9.570202 8.831494 41 H 7.503979 8.289211 8.208401 7.354844 6.493235 42 H 4.066163 5.018123 5.097426 4.181102 2.926800 43 H 4.459000 5.692747 6.155123 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726650 3.019099 2.506586 1.400873 27 C 7.218997 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216952 4.262233 2.791924 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105841 4.165288 3.797462 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842314 10.005827 11.351618 33 H 4.647159 5.271564 6.603285 7.213136 8.658107 34 H 3.873559 4.588294 6.223327 6.566661 7.935338 35 H 6.005836 7.061405 9.143247 8.881421 9.916257 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202556 4.841419 2.712798 2.746678 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954634 6.192112 5.917924 4.623381 3.405000 41 H 4.477437 3.778542 4.072690 2.667574 2.149547 42 H 2.693318 3.888086 6.087815 5.899812 7.096059 43 H 2.770720 3.486275 5.205698 5.384656 6.699881 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487121 13.738616 13.958710 12.959223 11.629332 33 H 9.507001 10.858707 11.417699 10.729382 9.360750 34 H 8.931408 10.213088 10.598275 9.781497 8.437778 35 H 11.154254 12.180950 12.101108 10.975329 9.830793 36 H 6.252444 7.325325 7.314283 6.223412 4.923613 37 H 2.884833 4.218143 5.266987 5.308237 4.319973 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300038 9.451093 9.560145 8.541041 7.253114 43 H 7.708957 8.959696 9.316921 8.507573 7.182075 31 32 33 34 35 31 C 0.000000 32 H 15.319406 0.000000 33 H 12.836401 4.164470 0.000000 34 H 11.984561 5.223727 3.852481 0.000000 35 H 13.308225 6.126486 7.329379 4.260448 0.000000 36 H 8.632011 6.781995 5.425806 4.510809 5.821528 37 H 6.598422 10.681206 7.211792 6.970718 10.070335 38 H 4.576424 12.486610 9.235759 8.839545 11.427232 39 H 2.672291 14.623037 11.574808 11.020937 13.143142 40 H 2.674147 13.303376 11.360117 10.304214 11.102478 41 H 4.593617 10.882890 8.934952 7.896125 8.979031 42 H 10.883988 4.586868 3.829267 4.541594 6.136188 43 H 10.691783 5.131900 2.758222 4.519611 7.238242 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607659 2.210947 0.000000 39 H 8.326283 4.658932 2.450558 0.000000 40 H 6.548045 6.333964 4.960918 4.306063 0.000000 41 H 4.115064 4.805247 4.303163 4.959302 2.478216 42 H 2.668475 7.061665 8.473474 10.384606 8.879150 43 H 3.314864 6.033476 7.671608 9.782003 9.039490 41 42 43 41 H 0.000000 42 H 6.513073 0.000000 43 H 6.669572 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167516 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6476212683 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000012 -0.000007 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2297. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1697 178. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2297. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1711 224. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000166 0.000000067 0.000000188 2 9 -0.000001527 -0.000000410 0.000000712 3 9 -0.000000515 -0.000000193 -0.000000418 4 8 -0.000000572 -0.000000196 -0.000000032 5 1 -0.000000559 -0.000000143 0.000000273 6 7 -0.000001512 -0.000000540 -0.000000713 7 7 -0.000001214 -0.000000442 -0.000000842 8 7 -0.000000960 -0.000000372 -0.000000679 9 7 0.000000539 0.000000156 0.000000069 10 7 0.000002578 0.000000835 0.000000511 11 6 -0.000001539 -0.000000522 -0.000000819 12 6 -0.000001171 -0.000000427 -0.000000637 13 6 -0.000000595 -0.000000231 -0.000000615 14 6 -0.000000535 -0.000000166 -0.000000154 15 6 -0.000000766 -0.000000244 0.000000010 16 6 -0.000001027 -0.000000282 0.000000285 17 6 -0.000001286 -0.000000313 0.000000425 18 6 -0.000001253 -0.000000364 0.000000328 19 6 -0.000000982 -0.000000310 0.000000036 20 6 -0.000000771 -0.000000241 -0.000000152 21 6 -0.000000132 -0.000000065 -0.000000116 22 6 0.000000185 0.000000091 -0.000000004 23 6 0.000000637 0.000000219 0.000000285 24 6 0.000000741 0.000000272 0.000000226 25 6 0.000001159 0.000000374 0.000000281 26 6 0.000001445 0.000000474 0.000000373 27 6 0.000001799 0.000000573 0.000000468 28 6 0.000001899 0.000000615 0.000000387 29 6 0.000001621 0.000000543 0.000000244 30 6 0.000001255 0.000000381 0.000000184 31 6 0.000002254 0.000000745 0.000000478 32 1 -0.000001787 -0.000000633 -0.000000918 33 1 -0.000001025 -0.000000355 -0.000000517 34 1 -0.000001074 -0.000000300 0.000000391 35 1 -0.000001409 -0.000000395 0.000000476 36 1 -0.000000054 -0.000000043 -0.000000232 37 1 0.000000784 0.000000268 0.000000413 38 1 0.000001375 0.000000462 0.000000466 39 1 0.000002013 0.000000664 0.000000574 40 1 0.000001694 0.000000537 0.000000203 41 1 0.000001044 0.000000329 0.000000097 42 1 -0.000000510 -0.000000226 -0.000000786 43 1 -0.000000412 -0.000000192 -0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002578 RMS 0.000000790 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 103 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 103 DE= 3.59D-11 DEPred=-1.49D-12 R=-2.41D+01 Trust test=-2.41D+01 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00063 0.00268 0.00384 0.00509 0.00658 Eigenvalues --- 0.01159 0.01495 0.01578 0.01712 0.01803 Eigenvalues --- 0.01821 0.01851 0.01976 0.02074 0.02078 Eigenvalues --- 0.02106 0.02131 0.02139 0.02147 0.02182 Eigenvalues --- 0.02194 0.02200 0.02212 0.02222 0.02331 Eigenvalues --- 0.02373 0.02426 0.02488 0.02509 0.02552 Eigenvalues --- 0.02767 0.03806 0.04729 0.04958 0.05504 Eigenvalues --- 0.05754 0.06078 0.06682 0.07017 0.07370 Eigenvalues --- 0.07641 0.08494 0.09345 0.11380 0.12740 Eigenvalues --- 0.14983 0.15313 0.15785 0.15872 0.15993 Eigenvalues --- 0.15999 0.16006 0.16034 0.16076 0.16132 Eigenvalues --- 0.16184 0.16291 0.18981 0.21072 0.22081 Eigenvalues --- 0.22692 0.22989 0.23318 0.23723 0.23818 Eigenvalues --- 0.23861 0.24121 0.24257 0.24827 0.25010 Eigenvalues --- 0.25171 0.25580 0.25875 0.26546 0.26831 Eigenvalues --- 0.27612 0.28686 0.32208 0.33720 0.34344 Eigenvalues --- 0.34461 0.34684 0.34990 0.35257 0.35356 Eigenvalues --- 0.35368 0.35390 0.35451 0.35541 0.35831 Eigenvalues --- 0.35884 0.35936 0.36184 0.36562 0.40423 Eigenvalues --- 0.40589 0.40831 0.41228 0.42046 0.42531 Eigenvalues --- 0.43393 0.44425 0.44921 0.45719 0.46010 Eigenvalues --- 0.46682 0.46832 0.47113 0.47827 0.49087 Eigenvalues --- 0.50235 0.50915 0.51767 0.52423 0.52573 Eigenvalues --- 0.53770 0.54538 0.54985 0.55891 0.57411 Eigenvalues --- 0.60109 0.66568 1.26760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.87065176D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.31985244D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 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0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93411 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 -0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 0.00000 0.00000 0.00001 0.00001 1.84598 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 -0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07060 -0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 -0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 -0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 -0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 -0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 -0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 -0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 -0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 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0.00213 D9 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00502 -0.00000 0.00000 0.00000 0.00000 -0.00502 D11 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10797 -0.00000 0.00000 -0.00000 -0.00000 -3.10797 D14 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13258 0.00000 0.00000 0.00000 0.00000 -3.13258 D16 0.00642 0.00000 0.00000 0.00000 0.00000 0.00642 D17 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 D18 3.10576 0.00000 0.00000 0.00000 0.00000 3.10576 D19 -0.03724 0.00000 0.00000 0.00000 0.00000 -0.03724 D20 1.78166 0.00000 0.00000 0.00000 0.00000 1.78166 D21 -0.33354 -0.00000 0.00000 0.00000 0.00000 -0.33354 D22 -2.41290 0.00000 0.00000 0.00000 0.00000 -2.41290 D23 -1.31351 0.00000 0.00000 0.00000 0.00000 -1.31351 D24 2.85448 -0.00000 0.00000 0.00000 0.00000 2.85448 D25 0.77512 0.00000 0.00000 0.00000 0.00000 0.77512 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08017 0.00000 0.00000 0.00000 0.00000 -3.08017 D28 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D29 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D30 1.14861 -0.00000 0.00000 -0.00000 -0.00000 1.14861 D31 -0.97064 -0.00000 0.00000 0.00000 0.00000 -0.97064 D32 -3.01505 -0.00000 0.00000 -0.00000 -0.00000 -3.01505 D33 -3.04476 0.00000 0.00000 -0.00000 -0.00000 -3.04476 D34 1.11917 0.00000 0.00000 0.00000 0.00000 1.11917 D35 -0.92523 -0.00000 0.00000 -0.00000 -0.00000 -0.92524 D36 -0.95396 0.00000 0.00000 -0.00000 -0.00000 -0.95396 D37 -3.07321 0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16557 -0.00000 0.00000 -0.00000 -0.00000 1.16557 D39 -0.04179 -0.00000 0.00000 -0.00001 -0.00001 -0.04179 D40 -3.12766 0.00000 0.00000 -0.00000 -0.00000 -3.12766 D41 2.00511 -0.00000 0.00000 -0.00001 -0.00001 2.00510 D42 -1.08076 -0.00000 0.00000 -0.00001 -0.00001 -1.08077 D43 -2.17968 -0.00000 0.00000 -0.00001 -0.00001 -2.17969 D44 1.01763 -0.00000 0.00000 -0.00001 -0.00001 1.01762 D45 0.10064 0.00000 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0.00000 -3.10807 D64 0.08496 -0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 -0.00000 0.00000 -0.00000 -0.00000 0.08437 D66 -3.00578 -0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05113 0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08270 -0.00000 0.00000 -0.00001 -0.00001 0.08269 D72 -3.11815 -0.00000 0.00000 -0.00001 -0.00001 -3.11816 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 0.00000 0.00000 0.00000 0.00000 3.13500 D77 -3.13213 -0.00000 0.00000 0.00000 0.00000 -3.13212 D78 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D79 -3.09284 0.00000 0.00000 0.00004 0.00004 -3.09280 D80 0.04957 0.00000 0.00000 0.00003 0.00003 0.04960 D81 0.05903 0.00000 0.00000 0.00004 0.00004 0.05907 D82 -3.08175 -0.00000 0.00000 0.00003 0.00003 -3.08172 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.106052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200595 5.357298 7.722655 2 9 0 -0.349903 7.417959 1.469589 3 9 0 2.952297 10.149497 4.814117 4 8 0 2.729729 5.925650 5.047758 5 1 0 1.785117 5.732439 4.980044 6 7 0 5.158141 6.088274 1.631990 7 7 0 4.906022 8.150109 2.525595 8 7 0 4.745841 7.199216 3.471118 9 7 0 1.882668 7.727845 8.746253 10 7 0 -0.105215 9.146643 15.942556 11 6 0 5.151706 7.433656 1.444600 12 6 0 4.894486 5.980064 2.920986 13 6 0 4.414066 7.548999 4.828431 14 6 0 2.914209 7.317104 5.135080 15 6 0 2.014233 8.094534 4.123084 16 6 0 1.193727 7.391117 3.236040 17 6 0 0.433841 8.105588 2.322569 18 6 0 0.417241 9.501111 2.306391 19 6 0 1.256605 10.199067 3.160025 20 6 0 2.045121 9.486326 4.023915 21 6 0 2.562521 7.842270 6.470884 22 6 0 2.206042 7.121809 7.593364 23 6 0 1.769407 5.504774 9.340494 24 6 0 1.643077 6.851461 9.725531 25 6 0 1.270719 7.321067 11.068399 26 6 0 1.070128 6.427766 12.128693 27 6 0 0.716177 6.893108 13.384928 28 6 0 0.558545 8.268830 13.596123 29 6 0 0.758838 9.171481 12.542726 30 6 0 1.112038 8.695793 11.291385 31 6 0 0.192542 8.752918 14.890567 32 1 0 5.339646 7.900374 0.486938 33 1 0 4.803683 5.067488 3.491985 34 1 0 1.168353 6.308370 3.198583 35 1 0 -0.298563 9.996213 1.649587 36 1 0 2.576506 8.920322 6.595970 37 1 0 1.619094 4.621716 9.947162 38 1 0 1.191654 5.359521 11.987072 39 1 0 0.562606 6.197425 14.202348 40 1 0 0.636415 10.235965 12.710060 41 1 0 1.268361 9.385566 10.469743 42 1 0 4.667998 8.597183 4.970541 43 1 0 4.998692 6.932082 5.515114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060609 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799155 4.441012 4.571678 0.966543 0.000000 6 N 6.810111 5.668596 5.611168 4.194175 4.765855 7 N 6.490652 5.410725 3.612745 4.005718 4.648602 8 N 5.286446 5.479103 3.704673 2.858754 3.632379 9 N 2.601601 7.617758 4.740274 4.200511 4.263272 10 N 9.340378 14.577894 11.584310 11.709327 11.636443 11 C 7.241154 5.501689 4.854569 4.595956 5.169858 12 C 5.540841 5.628296 4.973954 3.035176 3.737541 13 C 4.252004 5.830471 2.983214 2.349544 3.199101 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525937 3.617725 2.362279 2.463943 2.523166 16 C 5.027914 2.346032 3.632018 2.790916 2.478408 17 C 6.311534 1.347095 4.089987 4.177306 3.810507 18 C 7.048933 2.372397 3.624307 5.064249 4.818962 19 C 6.719482 3.629464 2.369356 4.898543 4.852068 20 C 5.545604 4.066800 1.373748 3.767672 3.882454 21 C 2.805888 5.803034 2.867071 2.393048 2.697840 22 C 1.769251 6.642377 4.177080 2.860971 2.989476 23 C 1.680796 8.372747 6.592478 4.418930 4.366417 24 C 2.560246 8.511960 6.059133 4.890757 4.877708 25 C 3.989368 9.735140 7.067090 6.350120 6.313193 26 C 4.673010 10.798771 8.420027 7.290133 7.217885 27 C 6.051738 11.974443 9.437325 8.631267 8.551716 28 C 6.758030 12.190246 9.294654 9.125737 9.065019 29 C 6.313457 11.265811 8.093156 8.402046 8.371046 30 C 5.006630 10.011883 6.888745 7.019509 7.004822 31 C 8.181777 13.498111 10.540470 10.550434 10.482273 32 H 8.287128 5.793902 5.429776 5.613580 6.125571 33 H 4.975804 6.014504 5.567987 2.730963 3.430484 34 H 4.736802 2.554547 4.532843 2.450269 1.971218 35 H 8.040367 2.585040 4.539366 6.106358 5.797710 36 H 3.755778 6.091038 2.197064 3.374685 3.660616 37 H 2.414053 9.141398 7.660414 5.190175 5.092497 38 H 4.382147 10.827327 8.803125 7.130235 7.041995 39 H 6.736115 12.823632 10.462714 9.411525 9.314593 40 H 7.149983 11.630226 8.229016 9.037237 9.019668 41 H 4.964121 9.353770 5.950238 6.595797 6.614315 42 H 4.915187 6.231097 2.319004 3.301506 4.064215 43 H 3.896477 6.723824 3.876969 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001853 6.929327 6.025301 0.000000 10 N 15.551490 14.356894 13.522647 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005455 15.516452 12 C 1.320126 2.205802 1.345761 6.786717 14.303340 13 C 3.592297 2.430310 1.440389 4.667900 12.103724 14 C 4.337844 3.386832 2.477406 3.778010 11.369506 15 C 4.484951 3.304165 2.947598 4.639554 12.054000 16 C 4.470677 3.855118 3.565052 5.563315 12.892814 17 C 5.183190 4.477008 4.553462 6.595871 13.670348 18 C 5.880340 4.692804 5.039056 6.838404 13.650773 19 C 5.869880 4.233081 4.612011 6.140426 12.897877 20 C 5.192201 3.495024 3.581947 5.041738 12.115830 21 C 5.764428 4.599138 3.765501 2.377520 9.926267 22 C 6.732092 5.833487 4.842466 1.342015 8.896677 23 C 8.440677 7.954810 6.795577 2.303909 7.769468 24 C 8.856835 8.010766 6.990405 1.335829 6.853888 25 C 10.279963 9.321064 8.355237 2.435634 5.383617 26 C 11.269777 10.483322 9.437139 3.713667 4.829004 27 C 12.590089 11.707261 10.705863 4.855387 3.506361 28 C 13.001984 11.894168 11.008780 5.056402 2.591694 29 C 12.161586 10.889685 10.103469 4.214295 3.507998 30 C 10.792313 9.567192 8.752191 2.829928 4.828908 31 C 14.406504 13.246615 12.391543 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955264 16.433984 33 H 2.151099 3.232173 2.132615 6.573977 13.991194 34 H 4.291976 4.220792 3.696795 5.770772 13.118179 35 H 6.711774 5.591350 6.048734 7.763114 14.319502 36 H 6.271079 4.752665 4.175274 2.554825 9.726331 37 H 9.155202 8.850599 7.639319 3.340612 7.706682 38 H 11.112687 10.540562 9.409473 4.073005 5.627612 39 H 13.384497 12.610504 11.561243 5.818395 3.488867 40 H 12.663845 11.238490 10.557806 4.853408 3.490797 41 H 10.203352 8.824308 8.115031 2.468973 5.647608 42 H 4.204853 2.496856 2.051497 4.771773 11.977920 43 H 3.976944 3.229458 2.076828 4.558849 11.818870 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177891 3.769865 2.560140 1.561567 0.000000 16 C 4.344729 3.973153 3.595999 2.563569 1.398167 17 C 4.845676 4.977279 4.736172 3.831991 2.395750 18 C 5.237578 5.728981 5.113319 4.359612 2.798074 19 C 5.075627 5.575958 4.447021 3.867067 2.435270 20 C 4.529591 4.650721 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424133 22 C 6.825063 5.510211 3.564086 2.565696 3.609131 23 C 8.803731 7.155565 5.615318 4.720235 5.829937 24 C 9.012395 7.591629 5.669791 4.785900 5.750687 25 C 10.377488 9.017223 6.990693 6.156732 7.027693 26 C 11.481330 9.980382 8.107583 7.287124 8.231599 27 C 12.749021 11.304247 9.344421 8.548163 9.429216 28 C 13.017456 11.747229 9.604979 8.834262 9.585816 29 C 12.061747 10.948361 8.689274 7.934579 8.580571 30 C 10.717794 9.578397 7.347673 6.561151 7.249828 31 C 14.391935 13.155526 10.978036 10.229299 10.940325 32 H 1.081787 3.132148 4.452946 5.275242 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495534 3.750855 3.837996 2.795636 2.181880 35 H 6.026123 6.686828 6.188924 5.445016 3.883761 36 H 5.947979 5.246299 2.895056 2.195119 2.667066 37 H 9.627041 7.870226 6.525508 5.665560 6.792384 38 H 11.451103 9.812744 8.150085 7.331379 8.366555 39 H 13.614267 12.086421 10.224032 9.433932 10.358466 40 H 12.455978 11.492164 9.143878 8.431394 8.956577 41 H 10.017162 9.040462 6.715120 5.953652 6.519445 42 H 3.744333 3.331859 1.087827 2.177487 2.830778 43 H 4.104153 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541376 4.670024 4.969605 4.268687 2.993038 22 C 4.481470 5.647105 6.067369 5.479547 4.284600 23 C 6.415143 7.602582 8.202297 7.778017 6.647916 24 C 6.527376 7.605192 7.972889 7.379817 6.293853 25 C 7.833050 8.820736 9.069388 8.415787 7.410317 26 C 8.945535 9.968953 10.312581 9.731109 8.717386 27 C 10.172314 11.132188 11.385298 10.759650 9.804052 28 C 10.416581 11.275426 11.357664 10.636035 9.763164 29 C 9.485421 10.280727 10.247336 9.451919 8.621124 30 C 8.160725 9.013765 9.047729 8.270414 7.369648 31 C 11.776454 12.586971 12.608400 11.867147 11.047808 32 H 5.000555 5.242001 5.486606 5.394498 5.087175 33 H 4.300761 5.449138 6.348506 6.247005 5.236291 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395629 2.136301 1.090364 2.177412 3.374948 36 H 3.942039 4.849408 4.837378 3.896543 2.686670 37 H 7.272528 8.466204 9.145180 8.792239 7.676638 38 H 8.983760 10.075603 10.557844 10.066885 9.009483 39 H 11.049123 12.032740 12.347035 11.765529 10.798853 40 H 9.907613 10.605636 10.431892 9.570223 8.831507 41 H 7.503989 8.289222 8.208414 7.354855 6.493243 42 H 4.066158 5.018118 5.097422 4.181100 2.926800 43 H 4.458996 5.692743 6.155120 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380616 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019872 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403885 3.775190 2.420118 28 C 7.413967 6.329536 5.216950 4.262233 2.791923 29 C 6.472043 5.549030 4.971949 3.755124 2.420680 30 C 5.105844 4.165289 3.797461 2.476987 1.401704 31 C 8.794154 7.743634 6.621197 5.691853 4.221567 32 H 6.597227 7.805570 9.842305 10.005821 11.351612 33 H 4.647156 5.271554 6.603265 7.213119 8.658089 34 H 3.873565 4.588310 6.223352 6.566686 7.935367 35 H 6.005845 7.061426 9.143281 8.881459 9.916304 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943643 38 H 6.202552 4.841417 2.712797 2.746677 2.167458 39 H 8.153571 6.872703 5.057051 4.651567 3.403768 40 H 6.954637 6.192114 5.917923 4.623381 3.405000 41 H 4.477442 3.778544 4.072689 2.667574 2.149546 42 H 2.693317 3.888078 6.087800 5.899798 7.096044 43 H 2.770716 3.486260 5.205672 5.384632 6.699856 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487106 13.738602 13.958704 12.959226 11.629336 33 H 9.506972 10.858679 11.417679 10.729373 9.360742 34 H 8.931449 10.213129 10.598308 9.781519 8.437797 35 H 11.154318 12.181018 12.101166 10.975371 9.830828 36 H 6.252442 7.325323 7.314284 6.223416 4.923617 37 H 2.884832 4.218140 5.266984 5.308234 4.319970 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300010 9.451066 9.560130 8.541038 7.253113 43 H 7.708915 8.959655 9.316894 8.507561 7.182066 31 32 33 34 35 31 C 0.000000 32 H 15.319401 0.000000 33 H 12.836381 4.164470 0.000000 34 H 11.984595 5.223713 3.852466 0.000000 35 H 13.308288 6.126475 7.329371 4.260449 0.000000 36 H 8.632013 6.781999 5.425806 4.510812 5.821535 37 H 6.598419 10.681196 7.211770 6.970745 10.070372 38 H 4.576424 12.486587 9.235720 8.839593 11.427304 39 H 2.672291 14.623017 11.574773 11.020985 13.143220 40 H 2.674147 13.303386 11.360114 10.304230 11.102510 41 H 4.593617 10.882902 8.934954 7.896132 8.979048 42 H 10.883973 4.586868 3.829267 4.541587 6.136184 43 H 10.691756 5.131900 2.758222 4.519605 7.238239 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607654 2.210948 0.000000 39 H 8.326281 4.658931 2.450558 0.000000 40 H 6.548050 6.333960 4.960918 4.306063 0.000000 41 H 4.115071 4.805243 4.303163 4.959302 2.478216 42 H 2.668478 7.061650 8.473436 10.384573 8.879156 43 H 3.314865 6.033450 7.671553 9.781954 9.039488 41 42 43 41 H 0.000000 42 H 6.513087 0.000000 43 H 6.669580 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167526 0.0585081 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6472316537 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2932 554. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3330 229. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000187 0.000000088 0.000000159 2 9 -0.000001533 -0.000000404 0.000000714 3 9 -0.000000531 -0.000000219 -0.000000457 4 8 -0.000000561 -0.000000138 -0.000000012 5 1 -0.000000619 -0.000000170 0.000000258 6 7 -0.000001507 -0.000000492 -0.000000715 7 7 -0.000001209 -0.000000432 -0.000000819 8 7 -0.000000979 -0.000000358 -0.000000708 9 7 0.000000506 0.000000185 0.000000030 10 7 0.000002573 0.000000827 0.000000484 11 6 -0.000001548 -0.000000582 -0.000000826 12 6 -0.000001168 -0.000000412 -0.000000618 13 6 -0.000000596 -0.000000239 -0.000000612 14 6 -0.000000478 -0.000000199 -0.000000199 15 6 -0.000000746 -0.000000238 0.000000025 16 6 -0.000001042 -0.000000317 0.000000284 17 6 -0.000001260 -0.000000348 0.000000460 18 6 -0.000001211 -0.000000321 0.000000337 19 6 -0.000000998 -0.000000337 0.000000021 20 6 -0.000000770 -0.000000200 -0.000000125 21 6 -0.000000099 -0.000000011 -0.000000185 22 6 0.000000164 0.000000006 0.000000074 23 6 0.000000635 0.000000197 0.000000272 24 6 0.000000807 0.000000257 0.000000242 25 6 0.000001150 0.000000404 0.000000261 26 6 0.000001421 0.000000474 0.000000438 27 6 0.000001793 0.000000606 0.000000464 28 6 0.000001895 0.000000602 0.000000385 29 6 0.000001629 0.000000500 0.000000268 30 6 0.000001262 0.000000412 0.000000206 31 6 0.000002269 0.000000737 0.000000464 32 1 -0.000001798 -0.000000632 -0.000000915 33 1 -0.000001024 -0.000000366 -0.000000527 34 1 -0.000001080 -0.000000289 0.000000383 35 1 -0.000001423 -0.000000385 0.000000494 36 1 -0.000000055 -0.000000033 -0.000000225 37 1 0.000000762 0.000000261 0.000000406 38 1 0.000001350 0.000000458 0.000000469 39 1 0.000002005 0.000000665 0.000000565 40 1 0.000001697 0.000000539 0.000000201 41 1 0.000001047 0.000000329 0.000000101 42 1 -0.000000521 -0.000000230 -0.000000792 43 1 -0.000000396 -0.000000196 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002573 RMS 0.000000790 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 0.000000015 Search for a local minimum. Step number 104 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 104 DE= -2.96D-11 DEPred=-3.11D-12 R= 9.52D+00 Trust test= 9.52D+00 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 Eigenvalues --- 0.00063 0.00274 0.00384 0.00510 0.00665 Eigenvalues --- 0.01159 0.01503 0.01580 0.01712 0.01802 Eigenvalues --- 0.01816 0.01859 0.01969 0.02073 0.02078 Eigenvalues --- 0.02107 0.02132 0.02139 0.02147 0.02182 Eigenvalues --- 0.02194 0.02200 0.02212 0.02222 0.02339 Eigenvalues --- 0.02373 0.02428 0.02487 0.02510 0.02551 Eigenvalues --- 0.02775 0.03827 0.04745 0.04951 0.05504 Eigenvalues --- 0.05752 0.06077 0.06680 0.07032 0.07362 Eigenvalues --- 0.07629 0.08498 0.09345 0.11401 0.12737 Eigenvalues --- 0.15015 0.15305 0.15775 0.15873 0.15992 Eigenvalues --- 0.16000 0.16006 0.16034 0.16076 0.16133 Eigenvalues --- 0.16183 0.16284 0.18996 0.21062 0.22081 Eigenvalues --- 0.22703 0.22991 0.23317 0.23720 0.23826 Eigenvalues --- 0.23866 0.24123 0.24258 0.24824 0.25015 Eigenvalues --- 0.25164 0.25600 0.25877 0.26566 0.26843 Eigenvalues --- 0.27625 0.28709 0.32214 0.33761 0.34345 Eigenvalues --- 0.34463 0.34687 0.34990 0.35254 0.35357 Eigenvalues --- 0.35369 0.35391 0.35451 0.35542 0.35825 Eigenvalues --- 0.35882 0.35933 0.36186 0.36550 0.40391 Eigenvalues --- 0.40575 0.40880 0.41217 0.42054 0.42532 Eigenvalues --- 0.43396 0.44407 0.44942 0.45716 0.45996 Eigenvalues --- 0.46684 0.46837 0.47109 0.47846 0.49088 Eigenvalues --- 0.50224 0.50974 0.51763 0.52428 0.52578 Eigenvalues --- 0.53716 0.54548 0.54985 0.55887 0.57396 Eigenvalues --- 0.60115 0.66638 1.26760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-4.94606906D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.29673253D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 -0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 -0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84598 -0.00000 0.00000 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2.01302 -0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 -0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 -0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00000 0.00000 3.13751 D5 -2.86447 0.00000 0.00000 0.00001 0.00001 -2.86446 D6 -0.76026 0.00000 0.00000 0.00001 0.00001 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 0.00000 0.00000 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0.00911 D27 -3.08017 -0.00000 0.00000 -0.00001 -0.00001 -3.08017 D28 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D29 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D30 1.14861 0.00000 0.00000 0.00000 0.00000 1.14861 D31 -0.97064 0.00000 0.00000 0.00000 0.00000 -0.97064 D32 -3.01505 0.00000 0.00000 0.00000 0.00000 -3.01504 D33 -3.04476 -0.00000 0.00000 0.00000 0.00000 -3.04476 D34 1.11917 -0.00000 0.00000 0.00000 0.00000 1.11917 D35 -0.92524 0.00000 0.00000 0.00000 0.00000 -0.92523 D36 -0.95396 -0.00000 0.00000 0.00000 0.00000 -0.95396 D37 -3.07321 -0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16557 0.00000 0.00000 0.00000 0.00000 1.16557 D39 -0.04179 -0.00000 0.00000 0.00001 0.00001 -0.04179 D40 -3.12766 -0.00000 0.00000 0.00000 0.00000 -3.12766 D41 2.00510 0.00000 0.00000 0.00001 0.00001 2.00511 D42 -1.08077 -0.00000 0.00000 0.00001 0.00001 -1.08076 D43 -2.17969 0.00000 0.00000 0.00001 0.00001 -2.17968 D44 1.01762 0.00000 0.00000 0.00001 0.00001 1.01763 D45 0.10066 -0.00000 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0.05900 D82 -3.08172 -0.00000 0.00000 -0.00006 -0.00006 -3.08178 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13516 D87 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00001 0.00001 3.13673 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-6.413795D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200627 5.357294 7.722662 2 9 0 -0.349934 7.417929 1.469638 3 9 0 2.952299 10.149493 4.814112 4 8 0 2.729763 5.925645 5.047763 5 1 0 1.785153 5.732426 4.980052 6 7 0 5.158136 6.088297 1.631967 7 7 0 4.906012 8.150128 2.525579 8 7 0 4.745847 7.199231 3.471102 9 7 0 1.882686 7.727842 8.746254 10 7 0 -0.105253 9.146657 15.942537 11 6 0 5.151690 7.433679 1.444580 12 6 0 4.894495 5.980082 2.920965 13 6 0 4.414083 7.549009 4.828419 14 6 0 2.914232 7.317101 5.135083 15 6 0 2.014237 8.094523 4.123097 16 6 0 1.193723 7.391099 3.236067 17 6 0 0.433819 8.105564 2.322605 18 6 0 0.417210 9.501087 2.306425 19 6 0 1.256583 10.199050 3.160045 20 6 0 2.045116 9.486315 4.023924 21 6 0 2.562548 7.842266 6.470887 22 6 0 2.206069 7.121805 7.593368 23 6 0 1.769427 5.504771 9.340498 24 6 0 1.643090 6.851458 9.725532 25 6 0 1.270721 7.321067 11.068396 26 6 0 1.070050 6.427764 12.128673 27 6 0 0.716090 6.893109 13.384903 28 6 0 0.558527 8.268837 13.596112 29 6 0 0.758899 9.171490 12.542732 30 6 0 1.112108 8.695799 11.291395 31 6 0 0.192513 8.752929 14.890552 32 1 0 5.339616 7.900401 0.486917 33 1 0 4.803704 5.067503 3.491963 34 1 0 1.168353 6.308352 3.198611 35 1 0 -0.298607 9.996184 1.649631 36 1 0 2.576531 8.920318 6.595973 37 1 0 1.619117 4.621713 9.947165 38 1 0 1.191516 5.359513 11.987041 39 1 0 0.562455 6.197424 14.202311 40 1 0 0.636530 10.235979 12.710076 41 1 0 1.268492 9.385574 10.469766 42 1 0 4.668008 8.597195 4.970528 43 1 0 4.998721 6.932096 5.515095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060587 0.000000 3 F 5.655957 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799152 4.441005 4.571679 0.966543 0.000000 6 N 6.810124 5.668607 5.611156 4.194176 4.765851 7 N 6.490663 5.410739 3.612733 4.005721 4.648600 8 N 5.286458 5.479112 3.704664 2.858755 3.632376 9 N 2.601600 7.617728 4.740275 4.200511 4.263271 10 N 9.340380 14.577832 11.584306 11.709327 11.636438 11 C 7.241165 5.501704 4.854556 4.595958 5.169855 12 C 5.540856 5.628303 4.973944 3.035177 3.737537 13 C 4.252017 5.830476 2.983209 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525929 3.617724 2.362279 2.463943 2.523164 16 C 5.027898 2.346032 3.632018 2.790917 2.478401 17 C 6.311515 1.347095 4.089987 4.177307 3.810501 18 C 7.048916 2.372398 3.624307 5.064249 4.818958 19 C 6.719471 3.629464 2.369356 4.898544 4.852066 20 C 5.545598 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803026 2.867073 2.393048 2.697843 22 C 1.769250 6.642357 4.177082 2.860972 2.989475 23 C 1.680796 8.372712 6.592480 4.418931 4.366413 24 C 2.560247 8.511922 6.059134 4.890758 4.877704 25 C 3.989369 9.735094 7.067090 6.350120 6.313189 26 C 4.673012 10.798694 8.420031 7.290134 7.217870 27 C 6.051740 11.974364 9.437327 8.631268 8.551702 28 C 6.758032 12.190190 9.294651 9.125738 9.065015 29 C 6.313458 11.265784 8.093149 8.402046 8.371050 30 C 5.006630 10.011865 6.888739 7.019509 7.004829 31 C 8.181779 13.498052 10.540467 10.550434 10.482268 32 H 8.287138 5.793920 5.429762 5.613583 6.125568 33 H 4.975822 6.014506 5.567980 2.730962 3.430479 34 H 4.736785 2.554546 4.532844 2.450271 1.971209 35 H 8.040347 2.585040 4.539365 6.106359 5.797706 36 H 3.755778 6.091033 2.197067 3.374685 3.660619 37 H 2.414052 9.141360 7.660415 5.190175 5.092491 38 H 4.382150 10.827230 8.803134 7.130238 7.041972 39 H 6.736117 12.823534 10.462718 9.411527 9.314573 40 H 7.149984 11.630218 8.229004 9.037237 9.019678 41 H 4.964121 9.353782 5.950227 6.595797 6.614332 42 H 4.915198 6.231103 2.318998 3.301506 4.064215 43 H 3.896497 6.723828 3.876966 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001860 6.929331 6.025309 0.000000 10 N 15.551503 14.356901 13.522660 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005459 15.516459 12 C 1.320126 2.205803 1.345761 6.786726 14.303357 13 C 3.592297 2.430310 1.440389 4.667910 12.103739 14 C 4.337843 3.386832 2.477406 3.778009 11.369504 15 C 4.484949 3.304166 2.947598 4.639542 12.053978 16 C 4.470683 3.855128 3.565058 5.563293 12.892777 17 C 5.183195 4.477018 4.553467 6.595845 13.670297 18 C 5.880340 4.692810 5.039058 6.838379 13.650720 19 C 5.869874 4.233079 4.612009 6.140408 12.897839 20 C 5.192194 3.495020 3.581942 5.041727 12.115807 21 C 5.764428 4.599137 3.765501 2.377520 9.926265 22 C 6.732098 5.833491 4.842473 1.342015 8.896677 23 C 8.440693 7.954822 6.795593 2.303909 7.769471 24 C 8.856848 8.010775 6.990418 1.335829 6.853889 25 C 10.279976 9.321073 8.355251 2.435633 5.383617 26 C 11.269806 10.483346 9.437170 3.713669 4.829004 27 C 12.590116 11.707283 10.705892 4.855388 3.506361 28 C 13.001997 11.894176 11.008794 5.056402 2.591694 29 C 12.161585 10.889677 10.103466 4.214292 3.507998 30 C 10.792311 9.567183 8.752186 2.829925 4.828909 31 C 14.406517 13.246621 12.391556 6.454446 1.162050 32 H 2.151231 2.099171 3.122429 8.955266 16.433988 33 H 2.151099 3.232173 2.132615 6.573989 13.991217 34 H 4.291988 4.220806 3.696807 5.770751 13.118144 35 H 6.711776 5.591357 6.048737 7.763085 14.319436 36 H 6.271075 4.752660 4.175271 2.554824 9.726328 37 H 9.155220 8.850612 7.639335 3.340613 7.706689 38 H 11.112730 10.540601 9.409519 4.073008 5.627612 39 H 13.384533 12.610535 11.561281 5.818397 3.488867 40 H 12.663834 11.238471 10.557792 4.853405 3.490798 41 H 10.203336 8.824284 8.115010 2.468968 5.647608 42 H 4.204853 2.496856 2.051497 4.771782 11.977934 43 H 3.976945 3.229458 2.076828 4.558868 11.818900 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257511 1.548347 0.000000 15 C 4.177892 3.769863 2.560141 1.561567 0.000000 16 C 4.344738 3.973157 3.596004 2.563570 1.398167 17 C 4.845685 4.977283 4.736175 3.831991 2.395749 18 C 5.237581 5.728981 5.113321 4.359612 2.798073 19 C 5.075623 5.575953 4.447021 3.867067 2.435270 20 C 4.529585 4.650715 3.164233 2.587572 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424128 22 C 6.825067 5.510219 3.564095 2.565697 3.609122 23 C 8.803744 7.155583 5.615334 4.720236 5.829925 24 C 9.012404 7.591644 5.669806 4.785901 5.750673 25 C 10.377497 9.017240 6.990708 6.156732 7.027676 26 C 11.481354 9.980415 8.107617 7.287128 8.231575 27 C 12.749043 11.304278 9.344453 8.548166 9.429191 28 C 13.017464 11.747246 9.604994 8.834261 9.585797 29 C 12.061740 10.948362 8.689272 7.934575 8.580559 30 C 10.717787 9.578396 7.347669 6.561147 7.249819 31 C 14.391943 13.155543 10.978051 10.229298 10.940305 32 H 1.081787 3.132148 4.452946 5.275242 4.931291 33 H 3.148279 1.080315 2.845310 3.366101 4.164409 34 H 4.495549 3.750864 3.838003 2.795638 2.181881 35 H 6.026128 6.686829 6.188926 5.445016 3.883761 36 H 5.947974 5.246297 2.895053 2.195119 2.667064 37 H 9.627055 7.870245 6.525524 5.665561 6.792371 38 H 11.451141 9.812792 8.150135 7.331387 8.366527 39 H 13.614298 12.086462 10.224073 9.433936 10.358437 40 H 12.455961 11.492155 9.143863 8.431388 8.956569 41 H 10.017141 9.040447 6.715096 5.953645 6.519445 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765267 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541370 4.670017 4.969599 4.268683 2.993035 22 C 4.481455 5.647087 6.067352 5.479536 4.284593 23 C 6.415119 7.602552 8.202269 7.777999 6.647905 24 C 6.527350 7.605160 7.972858 7.379796 6.293840 25 C 7.833021 8.820698 9.069350 8.415760 7.410301 26 C 8.945488 9.968890 10.312520 9.731068 8.717364 27 C 10.172267 11.132124 11.385235 10.759606 9.804028 28 C 10.416547 11.275380 11.357617 10.636001 9.763144 29 C 9.485403 10.280704 10.247310 9.451899 8.621111 30 C 8.160712 9.013748 9.047711 8.270399 7.369637 31 C 11.776418 12.586922 12.608350 11.867110 11.047786 32 H 5.000565 5.242012 5.486610 5.394493 5.087168 33 H 4.300762 5.449138 6.348503 6.247000 5.236286 34 H 1.083692 2.130000 3.399084 3.891889 3.398427 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942035 4.849404 4.837374 3.896540 2.686669 37 H 7.272504 8.466173 9.145151 8.792220 7.676627 38 H 8.983702 10.075527 10.557770 10.066837 9.009459 39 H 11.049066 12.032662 12.346958 11.765477 10.798825 40 H 9.907606 10.605627 10.431880 9.570211 8.831497 41 H 7.503994 8.289230 8.208420 7.354856 6.493240 42 H 4.066163 5.018122 5.097425 4.181101 2.926799 43 H 4.458999 5.692746 6.155122 5.497531 4.179881 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524176 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556027 1.470536 0.000000 26 C 6.019876 4.726651 3.019100 2.506587 1.400873 27 C 7.218998 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216953 4.262233 2.791924 29 C 6.472039 5.549028 4.971951 3.755124 2.420680 30 C 5.105839 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621200 5.691853 4.221568 32 H 6.597226 7.805573 9.842316 10.005828 11.351618 33 H 4.647158 5.271564 6.603287 7.213138 8.658109 34 H 3.873560 4.588295 6.223328 6.566661 7.935338 35 H 6.005838 7.061407 9.143248 8.881423 9.916259 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943646 38 H 6.202559 4.841421 2.712798 2.746678 2.167458 39 H 8.153575 6.872705 5.057052 4.651567 3.403768 40 H 6.954630 6.192111 5.917926 4.623381 3.405000 41 H 4.477434 3.778540 4.072691 2.667574 2.149547 42 H 2.693317 3.888085 6.087815 5.899812 7.096059 43 H 2.770720 3.486276 5.205699 5.384658 6.699884 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487127 13.738621 13.958709 12.959217 11.629327 33 H 9.507010 10.858716 11.417701 10.729379 9.360746 34 H 8.931401 10.213082 10.598275 9.781504 8.437786 35 H 11.154244 12.180940 12.101108 10.975340 9.830806 36 H 6.252445 7.325325 7.314281 6.223408 4.923610 37 H 2.884834 4.218144 5.266990 5.308240 4.319976 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300046 9.451099 9.560144 8.541031 7.253104 43 H 7.708971 8.959707 9.316923 8.507565 7.182065 31 32 33 34 35 31 C 0.000000 32 H 15.319405 0.000000 33 H 12.836404 4.164470 0.000000 34 H 11.984561 5.223729 3.852472 0.000000 35 H 13.308226 6.126481 7.329370 4.260448 0.000000 36 H 8.632010 6.781994 5.425805 4.510809 5.821530 37 H 6.598425 10.681208 7.211793 6.970719 10.070337 38 H 4.576423 12.486621 9.235774 8.839533 11.427215 39 H 2.672291 14.623044 11.574820 11.020927 13.143126 40 H 2.674147 13.303367 11.360110 10.304226 11.102497 41 H 4.593617 10.882880 8.934942 7.896140 8.979055 42 H 10.883987 4.586867 3.829268 4.541594 6.136187 43 H 10.691785 5.131900 2.758224 4.519610 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607663 2.210947 0.000000 39 H 8.326285 4.658934 2.450557 0.000000 40 H 6.548040 6.333967 4.960918 4.306063 0.000000 41 H 4.115058 4.805249 4.303163 4.959302 2.478216 42 H 2.668474 7.061665 8.473490 10.384617 8.879134 43 H 3.314865 6.033477 7.671631 9.782021 9.039475 41 42 43 41 H 0.000000 42 H 6.513054 0.000000 43 H 6.669553 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167518 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6476716940 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.000064 -0.000037 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2108 1826. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3316 3198. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000155 0.000000063 0.000000206 2 9 -0.000001520 -0.000000399 0.000000713 3 9 -0.000000509 -0.000000193 -0.000000435 4 8 -0.000000546 -0.000000220 -0.000000034 5 1 -0.000000579 -0.000000143 0.000000275 6 7 -0.000001494 -0.000000570 -0.000000730 7 7 -0.000001248 -0.000000477 -0.000000822 8 7 -0.000000933 -0.000000390 -0.000000689 9 7 0.000000553 0.000000152 0.000000021 10 7 0.000002580 0.000000833 0.000000513 11 6 -0.000001533 -0.000000491 -0.000000821 12 6 -0.000001188 -0.000000375 -0.000000607 13 6 -0.000000610 -0.000000250 -0.000000612 14 6 -0.000000509 -0.000000067 -0.000000184 15 6 -0.000000750 -0.000000314 0.000000041 16 6 -0.000001035 -0.000000241 0.000000271 17 6 -0.000001294 -0.000000353 0.000000431 18 6 -0.000001252 -0.000000404 0.000000306 19 6 -0.000000970 -0.000000235 0.000000059 20 6 -0.000000775 -0.000000246 -0.000000149 21 6 -0.000000145 -0.000000099 -0.000000124 22 6 0.000000191 0.000000131 0.000000054 23 6 0.000000615 0.000000225 0.000000279 24 6 0.000000707 0.000000239 0.000000229 25 6 0.000001185 0.000000381 0.000000275 26 6 0.000001452 0.000000465 0.000000387 27 6 0.000001803 0.000000646 0.000000483 28 6 0.000001897 0.000000611 0.000000382 29 6 0.000001592 0.000000509 0.000000297 30 6 0.000001252 0.000000394 0.000000188 31 6 0.000002264 0.000000730 0.000000422 32 1 -0.000001785 -0.000000636 -0.000000930 33 1 -0.000001026 -0.000000359 -0.000000516 34 1 -0.000001078 -0.000000298 0.000000398 35 1 -0.000001428 -0.000000390 0.000000475 36 1 -0.000000058 -0.000000046 -0.000000233 37 1 0.000000789 0.000000277 0.000000427 38 1 0.000001394 0.000000443 0.000000440 39 1 0.000002019 0.000000665 0.000000566 40 1 0.000001689 0.000000528 0.000000197 41 1 0.000001038 0.000000329 0.000000085 42 1 -0.000000498 -0.000000234 -0.000000785 43 1 -0.000000414 -0.000000193 -0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002580 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 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 25 105 DE= 2.59D-11 DEPred=-6.41D-12 R=-4.04D+00 Trust test=-4.04D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 Eigenvalues --- 0.00065 0.00266 0.00383 0.00509 0.00660 Eigenvalues --- 0.01157 0.01498 0.01578 0.01711 0.01804 Eigenvalues --- 0.01820 0.01851 0.01980 0.02074 0.02079 Eigenvalues --- 0.02109 0.02133 0.02139 0.02148 0.02183 Eigenvalues --- 0.02194 0.02200 0.02212 0.02222 0.02339 Eigenvalues --- 0.02376 0.02428 0.02491 0.02510 0.02559 Eigenvalues --- 0.02770 0.03829 0.04755 0.04953 0.05508 Eigenvalues --- 0.05749 0.06094 0.06680 0.07028 0.07360 Eigenvalues --- 0.07622 0.08504 0.09349 0.11407 0.12731 Eigenvalues --- 0.14966 0.15316 0.15778 0.15880 0.15993 Eigenvalues --- 0.16000 0.16006 0.16035 0.16075 0.16138 Eigenvalues --- 0.16182 0.16294 0.19013 0.21082 0.22081 Eigenvalues --- 0.22705 0.22996 0.23328 0.23719 0.23849 Eigenvalues --- 0.23865 0.24124 0.24256 0.24818 0.25015 Eigenvalues --- 0.25170 0.25610 0.25880 0.26545 0.26858 Eigenvalues --- 0.27612 0.28728 0.32231 0.33702 0.34346 Eigenvalues --- 0.34475 0.34694 0.34990 0.35254 0.35358 Eigenvalues --- 0.35369 0.35390 0.35451 0.35541 0.35835 Eigenvalues --- 0.35885 0.35933 0.36210 0.36541 0.40294 Eigenvalues --- 0.40591 0.40846 0.41210 0.42054 0.42532 Eigenvalues --- 0.43398 0.44305 0.44917 0.45716 0.46003 Eigenvalues --- 0.46686 0.46841 0.47116 0.47884 0.49075 Eigenvalues --- 0.50219 0.50863 0.51744 0.52450 0.52576 Eigenvalues --- 0.53672 0.54552 0.54997 0.55888 0.57386 Eigenvalues --- 0.60123 0.66677 1.26750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.04830633D-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: 0.37977 0.62023 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 -0.00000 0.00000 3.34340 R2 3.17624 -0.00000 -0.00000 0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 -0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49468 0.00000 -0.00000 0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 -0.00000 0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 0.00000 2.53604 R14 2.52435 0.00000 -0.00000 0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 0.00000 2.05569 R20 2.06483 -0.00000 -0.00000 0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 0.00000 2.79261 R23 2.64215 0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63742 0.00000 -0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 -0.00000 0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 -0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 -0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 -0.00000 -0.00000 0.00000 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1.78573 0.00000 0.00000 -0.00000 0.00000 1.78573 A5 1.91618 -0.00000 -0.00000 0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 -0.00000 -0.00000 -0.00000 -0.00000 2.25318 A8 1.95706 -0.00000 -0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 -0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 0.00000 0.00000 -0.00000 0.00000 2.21694 A14 2.14113 -0.00000 -0.00000 0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 -0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 -0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 -0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 -0.00000 -0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 -0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.029223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200608 5.357296 7.722658 2 9 0 -0.349919 7.417948 1.469614 3 9 0 2.952301 10.149495 4.814115 4 8 0 2.729744 5.925647 5.047760 5 1 0 1.785133 5.732434 4.980047 6 7 0 5.158138 6.088283 1.631979 7 7 0 4.906017 8.150116 2.525587 8 7 0 4.745844 7.199222 3.471110 9 7 0 1.882677 7.727844 8.746253 10 7 0 -0.105234 9.146649 15.942546 11 6 0 5.151699 7.433665 1.444590 12 6 0 4.894491 5.980070 2.920976 13 6 0 4.414075 7.549002 4.828425 14 6 0 2.914221 7.317102 5.135081 15 6 0 2.014236 8.094530 4.123090 16 6 0 1.193725 7.391111 3.236053 17 6 0 0.433831 8.105580 2.322587 18 6 0 0.417227 9.501102 2.306409 19 6 0 1.256597 10.199061 3.160036 20 6 0 2.045120 9.486321 4.023920 21 6 0 2.562534 7.842268 6.470885 22 6 0 2.206055 7.121808 7.593365 23 6 0 1.769415 5.504773 9.340495 24 6 0 1.643083 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070097 6.427766 12.128684 27 6 0 0.716142 6.893109 13.384917 28 6 0 0.558536 8.268833 13.596118 29 6 0 0.758859 9.171485 12.542727 30 6 0 1.112064 8.695795 11.291388 31 6 0 0.192528 8.752923 14.890559 32 1 0 5.339631 7.900384 0.486927 33 1 0 4.803694 5.067493 3.491975 34 1 0 1.168352 6.308363 3.198596 35 1 0 -0.298584 9.996203 1.649610 36 1 0 2.576520 8.920320 6.595972 37 1 0 1.619102 4.621715 9.947163 38 1 0 1.191601 5.359518 11.987060 39 1 0 0.562546 6.197425 14.202333 40 1 0 0.636457 10.235971 12.710064 41 1 0 1.268411 9.385569 10.469751 42 1 0 4.668004 8.597187 4.970535 43 1 0 4.998706 6.932086 5.515104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060598 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799153 4.441008 4.571678 0.966543 0.000000 6 N 6.810117 5.668604 5.611163 4.194175 4.765853 7 N 6.490657 5.410732 3.612739 4.005719 4.648600 8 N 5.286452 5.479108 3.704669 2.858754 3.632377 9 N 2.601601 7.617743 4.740275 4.200511 4.263272 10 N 9.340379 14.577862 11.584309 11.709327 11.636440 11 C 7.241159 5.501697 4.854563 4.595956 5.169856 12 C 5.540848 5.628302 4.973950 3.035177 3.737540 13 C 4.252010 5.830474 2.983211 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617725 2.362279 2.463943 2.523165 16 C 5.027906 2.346032 3.632018 2.790917 2.478404 17 C 6.311524 1.347095 4.089987 4.177307 3.810504 18 C 7.048924 2.372398 3.624307 5.064249 4.818960 19 C 6.719476 3.629464 2.369356 4.898543 4.852067 20 C 5.545601 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803029 2.867072 2.393048 2.697842 22 C 1.769251 6.642367 4.177081 2.860971 2.989476 23 C 1.680796 8.372729 6.592479 4.418930 4.366415 24 C 2.560247 8.511941 6.059133 4.890757 4.877706 25 C 3.989369 9.735117 7.067090 6.350120 6.313191 26 C 4.673011 10.798736 8.420029 7.290133 7.217879 27 C 6.051739 11.974406 9.437326 8.631267 8.551710 28 C 6.758031 12.190217 9.294653 9.125738 9.065017 29 C 6.313457 11.265794 8.093153 8.402046 8.371047 30 C 5.006630 10.011870 6.888743 7.019509 7.004824 31 C 8.181778 13.498081 10.540469 10.550434 10.482270 32 H 8.287132 5.793911 5.429769 5.613581 6.125569 33 H 4.975813 6.014508 5.567984 2.730964 3.430483 34 H 4.736794 2.554546 4.532843 2.450270 1.971214 35 H 8.040356 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091035 2.197065 3.374685 3.660617 37 H 2.414053 9.141379 7.660415 5.190175 5.092494 38 H 4.382148 10.827284 8.803129 7.130236 7.041986 39 H 6.736116 12.823588 10.462716 9.411526 9.314585 40 H 7.149983 11.630216 8.229012 9.037237 9.019671 41 H 4.964121 9.353768 5.950234 6.595797 6.614321 42 H 4.915192 6.231100 2.319001 3.301506 4.064215 43 H 3.896487 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929328 6.025305 0.000000 10 N 15.551496 14.356898 13.522653 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205802 1.345761 6.786722 14.303348 13 C 3.592297 2.430310 1.440389 4.667905 12.103732 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484951 3.304165 2.947598 4.639548 12.053989 16 C 4.470681 3.855122 3.565056 5.563304 12.892796 17 C 5.183195 4.477013 4.553465 6.595857 13.670322 18 C 5.880343 4.692807 5.039058 6.838390 13.650745 19 C 5.869879 4.233080 4.612011 6.140416 12.897857 20 C 5.192199 3.495022 3.581945 5.041732 12.115818 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732095 5.833489 4.842469 1.342015 8.896677 23 C 8.440684 7.954816 6.795584 2.303909 7.769469 24 C 8.856841 8.010771 6.990411 1.335829 6.853888 25 C 10.279969 9.321068 8.355244 2.435634 5.383617 26 C 11.269789 10.483332 9.437153 3.713668 4.829004 27 C 12.590101 11.707270 10.705876 4.855388 3.506361 28 C 13.001990 11.894172 11.008787 5.056402 2.591694 29 C 12.161587 10.889683 10.103469 4.214294 3.507998 30 C 10.792313 9.567190 8.752190 2.829927 4.828908 31 C 14.406511 13.246618 12.391549 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573983 13.991205 34 H 4.291983 4.220798 3.696801 5.770761 13.118161 35 H 6.711778 5.591354 6.048737 7.763098 14.319467 36 H 6.271077 4.752663 4.175273 2.554824 9.726330 37 H 9.155211 8.850605 7.639327 3.340612 7.706685 38 H 11.112705 10.540578 9.409492 4.073006 5.627612 39 H 13.384513 12.610517 11.561259 5.818396 3.488867 40 H 12.663842 11.238484 10.557802 4.853407 3.490797 41 H 10.203347 8.824299 8.115025 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771777 11.977928 43 H 3.976944 3.229458 2.076828 4.558859 11.818885 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344733 3.973157 3.596002 2.563570 1.398167 17 C 4.845681 4.977283 4.736174 3.831991 2.395750 18 C 5.237580 5.728983 5.113321 4.359612 2.798074 19 C 5.075627 5.575958 4.447021 3.867067 2.435270 20 C 4.529588 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510215 3.564091 2.565697 3.609126 23 C 8.803737 7.155574 5.615325 4.720236 5.829931 24 C 9.012399 7.591636 5.669798 4.785901 5.750680 25 C 10.377492 9.017231 6.990700 6.156732 7.027684 26 C 11.481341 9.980396 8.107598 7.287125 8.231588 27 C 12.749031 11.304260 9.344435 8.548164 9.429205 28 C 13.017460 11.747237 9.604987 8.834262 9.585807 29 C 12.061745 10.948363 8.689275 7.934578 8.580564 30 C 10.717792 9.578398 7.347673 6.561149 7.249823 31 C 14.391939 13.155535 10.978043 10.229298 10.940315 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495541 3.750861 3.838000 2.795637 2.181880 35 H 6.026127 6.686831 6.188926 5.445016 3.883761 36 H 5.947976 5.246298 2.895055 2.195119 2.667064 37 H 9.627048 7.870235 6.525516 5.665560 6.792377 38 H 11.451119 9.812764 8.150106 7.331382 8.366542 39 H 13.614280 12.086439 10.224049 9.433934 10.358453 40 H 12.455972 11.492162 9.143874 8.431392 8.956571 41 H 10.017154 9.040458 6.715112 5.953649 6.519443 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670020 4.969601 4.268685 2.993036 22 C 4.481462 5.647096 6.067360 5.479541 4.284596 23 C 6.415131 7.602566 8.202282 7.778007 6.647910 24 C 6.527363 7.605175 7.972873 7.379806 6.293846 25 C 7.833036 8.820717 9.069368 8.415772 7.410309 26 C 8.945513 9.968924 10.312552 9.731090 8.717376 27 C 10.172292 11.132158 11.385268 10.759629 9.804040 28 C 10.416563 11.275402 11.357639 10.636017 9.763154 29 C 9.485410 10.280712 10.247319 9.451907 8.621117 30 C 8.160716 9.013753 9.047716 8.270404 7.369641 31 C 11.776436 12.586946 12.608374 11.867128 11.047797 32 H 5.000559 5.242006 5.486609 5.394497 5.087172 33 H 4.300764 5.449141 6.348507 6.247005 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896541 2.686669 37 H 7.272516 8.466188 9.145165 8.792229 7.676633 38 H 8.983734 10.075569 10.557811 10.066864 9.009472 39 H 11.049098 12.032705 12.347000 11.765505 10.798840 40 H 9.907606 10.605626 10.431881 9.570213 8.831501 41 H 7.503987 8.289220 8.208411 7.354851 6.493239 42 H 4.066161 5.018120 5.097425 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805571 9.842310 10.005824 11.351615 33 H 4.647158 5.271559 6.603276 7.213128 8.658099 34 H 3.873562 4.588302 6.223340 6.566674 7.935353 35 H 6.005841 7.061415 9.143264 8.881440 9.916280 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202555 4.841418 2.712798 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477439 3.778543 4.072690 2.667574 2.149547 42 H 2.693317 3.888082 6.087807 5.899805 7.096052 43 H 2.770718 3.486268 5.205685 5.384645 6.699869 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487115 13.738610 13.958707 12.959223 11.629333 33 H 9.506989 10.858695 11.417690 10.729377 9.360745 34 H 8.931427 10.213107 10.598291 9.781509 8.437789 35 H 11.154283 12.180981 12.101136 10.975351 9.830812 36 H 6.252443 7.325324 7.314283 6.223413 4.923614 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300026 9.451081 9.560137 8.541037 7.253111 43 H 7.708939 8.959678 9.316908 8.507566 7.182069 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836392 4.164470 0.000000 34 H 11.984578 5.223720 3.852472 0.000000 35 H 13.308255 6.126480 7.329374 4.260448 0.000000 36 H 8.632012 6.781996 5.425806 4.510811 5.821532 37 H 6.598421 10.681202 7.211782 6.970732 10.070353 38 H 4.576424 12.486601 9.235743 8.839567 11.427264 39 H 2.672291 14.623029 11.574794 11.020959 13.143177 40 H 2.674147 13.303379 11.360114 10.304225 11.102497 41 H 4.593617 10.882894 8.934951 7.896132 8.979043 42 H 10.883980 4.586868 3.829267 4.541591 6.136186 43 H 10.691770 5.131900 2.758222 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607657 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548046 6.333963 4.960918 4.306063 0.000000 41 H 4.115066 4.805246 4.303163 4.959302 2.478216 42 H 2.668477 7.061658 8.473458 10.384591 8.879150 43 H 3.314865 6.033464 7.671585 9.781983 9.039487 41 42 43 41 H 0.000000 42 H 6.513076 0.000000 43 H 6.669573 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167521 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474511569 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000040 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2900 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3198. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2824 1264. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000170 0.000000069 0.000000192 2 9 -0.000001533 -0.000000403 0.000000719 3 9 -0.000000513 -0.000000193 -0.000000433 4 8 -0.000000555 -0.000000173 -0.000000014 5 1 -0.000000595 -0.000000157 0.000000266 6 7 -0.000001517 -0.000000522 -0.000000733 7 7 -0.000001219 -0.000000468 -0.000000795 8 7 -0.000000973 -0.000000344 -0.000000698 9 7 0.000000519 0.000000176 0.000000090 10 7 0.000002574 0.000000831 0.000000497 11 6 -0.000001535 -0.000000552 -0.000000829 12 6 -0.000001165 -0.000000395 -0.000000609 13 6 -0.000000577 -0.000000241 -0.000000647 14 6 -0.000000499 -0.000000165 -0.000000217 15 6 -0.000000777 -0.000000243 0.000000002 16 6 -0.000001031 -0.000000291 0.000000294 17 6 -0.000001265 -0.000000345 0.000000441 18 6 -0.000001240 -0.000000329 0.000000335 19 6 -0.000000992 -0.000000328 0.000000022 20 6 -0.000000772 -0.000000240 -0.000000142 21 6 -0.000000115 -0.000000040 -0.000000147 22 6 0.000000168 0.000000031 0.000000043 23 6 0.000000632 0.000000222 0.000000288 24 6 0.000000766 0.000000239 0.000000202 25 6 0.000001159 0.000000384 0.000000268 26 6 0.000001430 0.000000472 0.000000405 27 6 0.000001792 0.000000581 0.000000462 28 6 0.000001893 0.000000605 0.000000393 29 6 0.000001629 0.000000528 0.000000249 30 6 0.000001265 0.000000399 0.000000191 31 6 0.000002263 0.000000744 0.000000477 32 1 -0.000001793 -0.000000632 -0.000000917 33 1 -0.000001023 -0.000000367 -0.000000523 34 1 -0.000001074 -0.000000289 0.000000388 35 1 -0.000001411 -0.000000392 0.000000487 36 1 -0.000000053 -0.000000027 -0.000000227 37 1 0.000000778 0.000000283 0.000000402 38 1 0.000001364 0.000000463 0.000000463 39 1 0.000002006 0.000000666 0.000000568 40 1 0.000001698 0.000000542 0.000000205 41 1 0.000001049 0.000000327 0.000000101 42 1 -0.000000521 -0.000000231 -0.000000785 43 1 -0.000000408 -0.000000193 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002574 RMS 0.000000790 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 106 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 106 DE= -1.46D-11 DEPred=-1.03D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00062 0.00274 0.00386 0.00510 0.00662 Eigenvalues --- 0.01159 0.01503 0.01579 0.01713 0.01802 Eigenvalues --- 0.01817 0.01857 0.01970 0.02073 0.02078 Eigenvalues --- 0.02108 0.02131 0.02139 0.02148 0.02182 Eigenvalues --- 0.02194 0.02201 0.02212 0.02222 0.02347 Eigenvalues --- 0.02375 0.02429 0.02487 0.02510 0.02553 Eigenvalues --- 0.02775 0.03831 0.04756 0.04946 0.05502 Eigenvalues --- 0.05750 0.06103 0.06677 0.07071 0.07353 Eigenvalues --- 0.07632 0.08533 0.09342 0.11479 0.12739 Eigenvalues --- 0.15039 0.15329 0.15776 0.15870 0.15991 Eigenvalues --- 0.16000 0.16006 0.16034 0.16076 0.16133 Eigenvalues --- 0.16184 0.16285 0.19049 0.21080 0.22081 Eigenvalues --- 0.22709 0.22987 0.23326 0.23702 0.23838 Eigenvalues --- 0.23863 0.24126 0.24256 0.24823 0.25013 Eigenvalues --- 0.25164 0.25627 0.25886 0.26567 0.26862 Eigenvalues --- 0.27623 0.28745 0.32212 0.33779 0.34343 Eigenvalues --- 0.34465 0.34680 0.34990 0.35250 0.35357 Eigenvalues --- 0.35368 0.35389 0.35451 0.35542 0.35824 Eigenvalues --- 0.35886 0.35934 0.36219 0.36533 0.40217 Eigenvalues --- 0.40575 0.40853 0.41205 0.42055 0.42533 Eigenvalues --- 0.43396 0.44395 0.44936 0.45714 0.45992 Eigenvalues --- 0.46680 0.46824 0.47110 0.47888 0.49070 Eigenvalues --- 0.50191 0.50942 0.51715 0.52438 0.52573 Eigenvalues --- 0.53638 0.54558 0.54992 0.55879 0.57374 Eigenvalues --- 0.60129 0.66734 1.26749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.45972892D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.71461 0.28539 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 0.00000 3.17624 R3 2.54564 0.00000 -0.00000 0.00000 -0.00000 2.54564 R4 2.59601 0.00000 -0.00000 0.00000 -0.00000 2.59601 R5 1.82650 0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.65761 -0.00000 -0.00000 0.00000 -0.00000 2.65761 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 -0.00000 0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 -0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92595 0.00000 -0.00000 0.00000 -0.00000 2.92595 R19 2.05569 -0.00000 -0.00000 0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 0.00000 2.95093 R22 2.79261 0.00000 -0.00000 0.00000 0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 0.00000 2.64215 R24 2.63742 0.00000 -0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 -0.00000 0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 0.00000 2.58835 R31 2.60899 0.00000 0.00000 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-0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 -0.00000 0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.242788D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200613 5.357296 7.722659 2 9 0 -0.349922 7.417943 1.469618 3 9 0 2.952299 10.149495 4.814114 4 8 0 2.729749 5.925647 5.047760 5 1 0 1.785138 5.732432 4.980049 6 7 0 5.158139 6.088287 1.631977 7 7 0 4.906016 8.150120 2.525586 8 7 0 4.745845 7.199224 3.471109 9 7 0 1.882678 7.727843 8.746253 10 7 0 -0.105237 9.146651 15.942545 11 6 0 5.151697 7.433669 1.444588 12 6 0 4.894493 5.980074 2.920974 13 6 0 4.414076 7.549004 4.828424 14 6 0 2.914223 7.317102 5.135081 15 6 0 2.014236 8.094528 4.123092 16 6 0 1.193724 7.391108 3.236056 17 6 0 0.433828 8.105575 2.322590 18 6 0 0.417222 9.501098 2.306412 19 6 0 1.256592 10.199058 3.160038 20 6 0 2.045118 9.486320 4.023921 21 6 0 2.562537 7.842267 6.470886 22 6 0 2.206057 7.121807 7.593366 23 6 0 1.769418 5.504772 9.340496 24 6 0 1.643084 6.851459 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070084 6.427765 12.128681 27 6 0 0.716128 6.893109 13.384914 28 6 0 0.558535 8.268834 13.596117 29 6 0 0.758871 9.171486 12.542729 30 6 0 1.112076 8.695796 11.291390 31 6 0 0.192525 8.752925 14.890558 32 1 0 5.339628 7.900389 0.486925 33 1 0 4.803698 5.067496 3.491973 34 1 0 1.168353 6.308360 3.198599 35 1 0 -0.298590 9.996197 1.649614 36 1 0 2.576521 8.920319 6.595972 37 1 0 1.619106 4.621715 9.947164 38 1 0 1.191577 5.359517 11.987054 39 1 0 0.562521 6.197425 14.202327 40 1 0 0.636479 10.235973 12.710068 41 1 0 1.268434 9.385570 10.469755 42 1 0 4.668004 8.597189 4.970534 43 1 0 4.998709 6.932090 5.515103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060595 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799153 4.441008 4.571678 0.966543 0.000000 6 N 6.810119 5.668605 5.611162 4.194176 4.765853 7 N 6.490658 5.410733 3.612738 4.005719 4.648600 8 N 5.286453 5.479109 3.704668 2.858754 3.632377 9 N 2.601601 7.617740 4.740275 4.200511 4.263271 10 N 9.340379 14.577856 11.584308 11.709327 11.636440 11 C 7.241160 5.501699 4.854562 4.595957 5.169856 12 C 5.540850 5.628302 4.973949 3.035177 3.737539 13 C 4.252012 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525932 3.617725 2.362279 2.463943 2.523165 16 C 5.027904 2.346032 3.632018 2.790917 2.478404 17 C 6.311522 1.347095 4.089987 4.177307 3.810503 18 C 7.048922 2.372398 3.624307 5.064249 4.818959 19 C 6.719475 3.629464 2.369356 4.898543 4.852066 20 C 5.545600 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803029 2.867073 2.393048 2.697842 22 C 1.769250 6.642365 4.177081 2.860972 2.989475 23 C 1.680796 8.372726 6.592480 4.418931 4.366415 24 C 2.560246 8.511937 6.059134 4.890758 4.877705 25 C 3.989369 9.735113 7.067090 6.350120 6.313191 26 C 4.673011 10.798726 8.420030 7.290134 7.217876 27 C 6.051739 11.974397 9.437326 8.631267 8.551708 28 C 6.758031 12.190212 9.294652 9.125738 9.065016 29 C 6.313457 11.265794 8.093152 8.402046 8.371048 30 C 5.006630 10.011871 6.888742 7.019509 7.004825 31 C 8.181778 13.498075 10.540469 10.550434 10.482270 32 H 8.287133 5.793913 5.429768 5.613581 6.125569 33 H 4.975815 6.014509 5.567983 2.730963 3.430482 34 H 4.736792 2.554546 4.532843 2.450270 1.971213 35 H 8.040354 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091035 2.197066 3.374685 3.660618 37 H 2.414053 9.141375 7.660415 5.190175 5.092494 38 H 4.382149 10.827271 8.803130 7.130237 7.041982 39 H 6.736116 12.823575 10.462716 9.411526 9.314581 40 H 7.149983 11.630219 8.229010 9.037237 9.019674 41 H 4.964121 9.353774 5.950232 6.595797 6.614324 42 H 4.915194 6.231101 2.319001 3.301506 4.064215 43 H 3.896489 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929329 6.025306 0.000000 10 N 15.551497 14.356898 13.522654 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205802 1.345761 6.786723 14.303350 13 C 3.592297 2.430310 1.440389 4.667906 12.103733 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484951 3.304165 2.947598 4.639546 12.053987 16 C 4.470682 3.855123 3.565056 5.563302 12.892792 17 C 5.183196 4.477014 4.553466 6.595854 13.670318 18 C 5.880343 4.692808 5.039058 6.838388 13.650740 19 C 5.869879 4.233081 4.612011 6.140415 12.897854 20 C 5.192198 3.495022 3.581945 5.041731 12.115816 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732095 5.833489 4.842470 1.342015 8.896677 23 C 8.440686 7.954817 6.795586 2.303909 7.769470 24 C 8.856843 8.010772 6.990412 1.335829 6.853888 25 C 10.279971 9.321069 8.355245 2.435633 5.383617 26 C 11.269793 10.483336 9.437157 3.713668 4.829004 27 C 12.590104 11.707273 10.705879 4.855388 3.506361 28 C 13.001992 11.894173 11.008788 5.056402 2.591694 29 C 12.161586 10.889681 10.103468 4.214293 3.507998 30 C 10.792312 9.567188 8.752189 2.829926 4.828908 31 C 14.406512 13.246619 12.391550 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573984 13.991207 34 H 4.291984 4.220800 3.696802 5.770759 13.118158 35 H 6.711778 5.591355 6.048737 7.763095 14.319461 36 H 6.271077 4.752662 4.175273 2.554824 9.726329 37 H 9.155213 8.850607 7.639329 3.340613 7.706686 38 H 11.112711 10.540584 9.409499 4.073006 5.627612 39 H 13.384518 12.610521 11.561265 5.818396 3.488867 40 H 12.663839 11.238480 10.557798 4.853407 3.490798 41 H 10.203343 8.824295 8.115020 2.468970 5.647608 42 H 4.204853 2.496856 2.051497 4.771778 11.977928 43 H 3.976944 3.229458 2.076828 4.558860 11.818887 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344734 3.973157 3.596002 2.563570 1.398167 17 C 4.845682 4.977284 4.736174 3.831991 2.395750 18 C 5.237581 5.728983 5.113321 4.359612 2.798074 19 C 5.075627 5.575957 4.447021 3.867067 2.435270 20 C 4.529588 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825066 5.510216 3.564092 2.565697 3.609125 23 C 8.803739 7.155576 5.615327 4.720236 5.829929 24 C 9.012400 7.591638 5.669800 4.785901 5.750679 25 C 10.377493 9.017233 6.990702 6.156732 7.027683 26 C 11.481344 9.980401 8.107603 7.287126 8.231585 27 C 12.749034 11.304264 9.344439 8.548165 9.429202 28 C 13.017461 11.747239 9.604988 8.834261 9.585805 29 C 12.061743 10.948362 8.689273 7.934577 8.580563 30 C 10.717790 9.578397 7.347671 6.561148 7.249822 31 C 14.391940 13.155536 10.978044 10.229298 10.940313 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495543 3.750862 3.838000 2.795637 2.181880 35 H 6.026128 6.686831 6.188926 5.445016 3.883761 36 H 5.947976 5.246298 2.895054 2.195119 2.667064 37 H 9.627049 7.870237 6.525518 5.665560 6.792376 38 H 11.451125 9.812771 8.150113 7.331383 8.366538 39 H 13.614284 12.086444 10.224055 9.433934 10.358449 40 H 12.455969 11.492159 9.143870 8.431391 8.956572 41 H 10.017150 9.040454 6.715107 5.953648 6.519444 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541372 4.670020 4.969601 4.268684 2.993036 22 C 4.481461 5.647094 6.067358 5.479540 4.284595 23 C 6.415128 7.602564 8.202279 7.778005 6.647909 24 C 6.527360 7.605172 7.972870 7.379803 6.293845 25 C 7.833033 8.820713 9.069364 8.415770 7.410307 26 C 8.945507 9.968916 10.312544 9.731084 8.717373 27 C 10.172287 11.132150 11.385260 10.759623 9.804037 28 C 10.416560 11.275398 11.357635 10.636014 9.763152 29 C 9.485410 10.280712 10.247319 9.451906 8.621116 30 C 8.160717 9.013754 9.047716 8.270404 7.369641 31 C 11.776432 12.586941 12.608369 11.867124 11.047795 32 H 5.000560 5.242008 5.486609 5.394497 5.087171 33 H 4.300764 5.449141 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896540 2.686669 37 H 7.272513 8.466185 9.145162 8.792227 7.676632 38 H 8.983726 10.075559 10.557800 10.066857 9.009469 39 H 11.049090 12.032694 12.346990 11.765498 10.798837 40 H 9.907608 10.605629 10.431883 9.570214 8.831501 41 H 7.503990 8.289225 8.208415 7.354854 6.493240 42 H 4.066161 5.018121 5.097425 4.181102 2.926800 43 H 4.458998 5.692745 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726650 3.019099 2.506586 1.400873 27 C 7.218997 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216952 4.262233 2.791924 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105841 4.165288 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842311 10.005825 11.351615 33 H 4.647158 5.271560 6.603278 7.213130 8.658101 34 H 3.873562 4.588301 6.223337 6.566671 7.935350 35 H 6.005840 7.061413 9.143260 8.881436 9.916276 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202556 4.841419 2.712797 2.746678 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954634 6.192112 5.917924 4.623381 3.405000 41 H 4.477437 3.778542 4.072690 2.667574 2.149547 42 H 2.693317 3.888082 6.087809 5.899807 7.096053 43 H 2.770718 3.486269 5.205688 5.384648 6.699872 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487118 13.738613 13.958707 12.959221 11.629331 33 H 9.506994 10.858700 11.417692 10.729377 9.360745 34 H 8.931421 10.213102 10.598288 9.781509 8.437790 35 H 11.154273 12.180971 12.101130 10.975350 9.830812 36 H 6.252444 7.325324 7.314283 6.223412 4.923613 37 H 2.884833 4.218142 5.266987 5.308237 4.319973 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300031 9.451085 9.560138 8.541035 7.253108 43 H 7.708947 8.959685 9.316911 8.507564 7.182066 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836395 4.164470 0.000000 34 H 11.984575 5.223722 3.852472 0.000000 35 H 13.308249 6.126481 7.329374 4.260448 0.000000 36 H 8.632011 6.781996 5.425806 4.510810 5.821531 37 H 6.598422 10.681203 7.211784 6.970730 10.070350 38 H 4.576424 12.486606 9.235751 8.839558 11.427251 39 H 2.672291 14.623033 11.574800 11.020951 13.143164 40 H 2.674147 13.303375 11.360112 10.304227 11.102499 41 H 4.593617 10.882890 8.934948 7.896135 8.979049 42 H 10.883981 4.586868 3.829267 4.541592 6.136187 43 H 10.691773 5.131900 2.758222 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607659 2.210947 0.000000 39 H 8.326283 4.658932 2.450558 0.000000 40 H 6.548045 6.333964 4.960918 4.306063 0.000000 41 H 4.115064 4.805247 4.303163 4.959302 2.478216 42 H 2.668476 7.061659 8.473466 10.384598 8.879145 43 H 3.314865 6.033466 7.671597 9.781992 9.039482 41 42 43 41 H 0.000000 42 H 6.513069 0.000000 43 H 6.669566 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167520 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474744516 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000011 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 85. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2158 1858. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3073 2925. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 4 cycles NFock= 4 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 0.000000176 0.000000057 0.000000157 2 9 -0.000001525 -0.000000398 0.000000724 3 9 -0.000000535 -0.000000216 -0.000000454 4 8 -0.000000561 -0.000000179 -0.000000020 5 1 -0.000000591 -0.000000150 0.000000266 6 7 -0.000001523 -0.000000532 -0.000000683 7 7 -0.000001211 -0.000000410 -0.000000839 8 7 -0.000000976 -0.000000378 -0.000000695 9 7 0.000000500 0.000000169 0.000000101 10 7 0.000002576 0.000000829 0.000000494 11 6 -0.000001538 -0.000000542 -0.000000819 12 6 -0.000001156 -0.000000442 -0.000000644 13 6 -0.000000591 -0.000000230 -0.000000614 14 6 -0.000000499 -0.000000206 -0.000000202 15 6 -0.000000763 -0.000000191 -0.000000003 16 6 -0.000001052 -0.000000308 0.000000276 17 6 -0.000001278 -0.000000336 0.000000437 18 6 -0.000001213 -0.000000302 0.000000347 19 6 -0.000000979 -0.000000426 0.000000042 20 6 -0.000000773 -0.000000170 -0.000000141 21 6 -0.000000108 -0.000000036 -0.000000148 22 6 0.000000184 0.000000048 0.000000025 23 6 0.000000617 0.000000239 0.000000320 24 6 0.000000781 0.000000244 0.000000225 25 6 0.000001159 0.000000371 0.000000272 26 6 0.000001444 0.000000489 0.000000373 27 6 0.000001815 0.000000531 0.000000450 28 6 0.000001903 0.000000612 0.000000354 29 6 0.000001624 0.000000554 0.000000212 30 6 0.000001257 0.000000375 0.000000194 31 6 0.000002241 0.000000769 0.000000547 32 1 -0.000001794 -0.000000631 -0.000000916 33 1 -0.000001024 -0.000000353 -0.000000527 34 1 -0.000001072 -0.000000301 0.000000391 35 1 -0.000001415 -0.000000393 0.000000484 36 1 -0.000000056 -0.000000022 -0.000000228 37 1 0.000000775 0.000000277 0.000000401 38 1 0.000001372 0.000000468 0.000000471 39 1 0.000002013 0.000000665 0.000000586 40 1 0.000001685 0.000000541 0.000000209 41 1 0.000001036 0.000000330 0.000000098 42 1 -0.000000518 -0.000000222 -0.000000790 43 1 -0.000000407 -0.000000195 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002576 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000016 Search for a local minimum. Step number 107 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 107 DE= 1.27D-11 DEPred=-1.24D-12 R=-1.02D+01 Trust test=-1.02D+01 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00064 0.00268 0.00383 0.00509 0.00656 Eigenvalues --- 0.01161 0.01498 0.01580 0.01712 0.01804 Eigenvalues --- 0.01824 0.01855 0.01979 0.02074 0.02079 Eigenvalues --- 0.02109 0.02134 0.02139 0.02148 0.02182 Eigenvalues --- 0.02194 0.02201 0.02212 0.02222 0.02344 Eigenvalues --- 0.02379 0.02429 0.02491 0.02510 0.02561 Eigenvalues --- 0.02774 0.03838 0.04756 0.04946 0.05505 Eigenvalues --- 0.05749 0.06109 0.06674 0.07027 0.07367 Eigenvalues --- 0.07618 0.08537 0.09347 0.11436 0.12731 Eigenvalues --- 0.14969 0.15348 0.15781 0.15878 0.15994 Eigenvalues --- 0.16000 0.16006 0.16035 0.16078 0.16141 Eigenvalues --- 0.16188 0.16284 0.19095 0.21092 0.22082 Eigenvalues --- 0.22712 0.22992 0.23332 0.23720 0.23819 Eigenvalues --- 0.23863 0.24129 0.24250 0.24825 0.25014 Eigenvalues --- 0.25173 0.25627 0.25887 0.26567 0.26861 Eigenvalues --- 0.27635 0.28760 0.32205 0.33672 0.34347 Eigenvalues --- 0.34472 0.34713 0.34991 0.35255 0.35357 Eigenvalues --- 0.35369 0.35391 0.35451 0.35544 0.35833 Eigenvalues --- 0.35891 0.35932 0.36233 0.36547 0.40181 Eigenvalues --- 0.40636 0.40859 0.41220 0.42057 0.42534 Eigenvalues --- 0.43429 0.44351 0.44932 0.45716 0.45972 Eigenvalues --- 0.46683 0.46826 0.47108 0.47891 0.49084 Eigenvalues --- 0.50174 0.50836 0.51715 0.52475 0.52574 Eigenvalues --- 0.53644 0.54558 0.55017 0.55877 0.57374 Eigenvalues --- 0.60157 0.66884 1.26754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-3.37424778D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.35015110D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 -0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 -0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 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2.01302 0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 -0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 -0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06901 -0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 -0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 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0.00000 0.00912 D27 -3.08017 0.00000 0.00000 0.00000 0.00000 -3.08016 D28 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00794 D29 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D30 1.14861 -0.00000 0.00000 -0.00000 -0.00000 1.14861 D31 -0.97064 -0.00000 0.00000 -0.00000 -0.00000 -0.97064 D32 -3.01505 -0.00000 0.00000 -0.00000 -0.00000 -3.01505 D33 -3.04476 0.00000 0.00000 -0.00000 -0.00000 -3.04476 D34 1.11917 -0.00000 0.00000 -0.00000 -0.00000 1.11917 D35 -0.92523 -0.00000 0.00000 -0.00000 -0.00000 -0.92524 D36 -0.95396 0.00000 0.00000 -0.00000 -0.00000 -0.95396 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16557 0.00000 0.00000 -0.00000 -0.00000 1.16557 D39 -0.04179 0.00000 0.00000 -0.00000 -0.00000 -0.04179 D40 -3.12766 0.00000 0.00000 -0.00000 -0.00000 -3.12766 D41 2.00511 0.00000 0.00000 -0.00001 -0.00001 2.00510 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08077 D43 -2.17969 -0.00000 0.00000 -0.00001 -0.00001 -2.17969 D44 1.01763 -0.00000 0.00000 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D63 -3.10807 -0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08496 0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 -0.00000 0.00000 -0.00000 -0.00000 0.08437 D66 -3.00578 -0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 -0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00001 -0.00001 0.08269 D72 -3.11815 0.00000 0.00000 -0.00001 -0.00001 -3.11816 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 -0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13213 0.00000 0.00000 0.00001 0.00001 -3.13212 D78 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D79 -3.09284 0.00000 0.00000 0.00006 0.00006 -3.09278 D80 0.04957 0.00000 0.00000 0.00006 0.00006 0.04963 D81 0.05903 0.00000 0.00000 0.00006 0.00006 0.05909 D82 -3.08175 0.00000 0.00000 0.00006 0.00006 -3.08169 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-5.078234D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200586 5.357298 7.722654 2 9 0 -0.349898 7.417970 1.469580 3 9 0 2.952301 10.149498 4.814118 4 8 0 2.729719 5.925651 5.047757 5 1 0 1.785107 5.732443 4.980042 6 7 0 5.158139 6.088267 1.631995 7 7 0 4.906026 8.150103 2.525599 8 7 0 4.745839 7.199210 3.471122 9 7 0 1.882664 7.727846 8.746253 10 7 0 -0.105209 9.146639 15.942560 11 6 0 5.151710 7.433649 1.444604 12 6 0 4.894482 5.980057 2.920990 13 6 0 4.414062 7.548994 4.828433 14 6 0 2.914204 7.317105 5.135080 15 6 0 2.014233 8.094538 4.123082 16 6 0 1.193728 7.391124 3.236035 17 6 0 0.433847 8.105597 2.322562 18 6 0 0.417251 9.501120 2.306385 19 6 0 1.256615 10.199073 3.160021 20 6 0 2.045126 9.486329 4.023913 21 6 0 2.562516 7.842271 6.470883 22 6 0 2.206036 7.121810 7.593363 23 6 0 1.769401 5.504775 9.340493 24 6 0 1.643074 6.851462 9.725531 25 6 0 1.270719 7.321067 11.068400 26 6 0 1.070155 6.427767 12.128700 27 6 0 0.716207 6.893108 13.384936 28 6 0 0.558548 8.268828 13.596126 29 6 0 0.758813 9.171478 12.542722 30 6 0 1.112011 8.695791 11.291381 31 6 0 0.192547 8.752915 14.890570 32 1 0 5.339653 7.900366 0.486942 33 1 0 4.803674 5.067482 3.491989 34 1 0 1.168351 6.308376 3.198577 35 1 0 -0.298550 9.996225 1.649578 36 1 0 2.576502 8.920322 6.595970 37 1 0 1.619085 4.621718 9.947161 38 1 0 1.191704 5.359524 11.987083 39 1 0 0.562657 6.197426 14.202361 40 1 0 0.636370 10.235960 12.710052 41 1 0 1.268313 9.385563 10.469733 42 1 0 4.667997 8.597178 4.970544 43 1 0 4.998685 6.932076 5.515118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060614 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785333 4.951203 4.236156 0.000000 5 H 2.799156 4.441013 4.571678 0.966543 0.000000 6 N 6.810107 5.668595 5.611170 4.194174 4.765856 7 N 6.490650 5.410723 3.612747 4.005718 4.648602 8 N 5.286443 5.479102 3.704675 2.858753 3.632379 9 N 2.601601 7.617764 4.740275 4.200510 4.263273 10 N 9.340378 14.577905 11.584313 11.709326 11.636444 11 C 7.241151 5.501687 4.854571 4.595956 5.169859 12 C 5.540837 5.628295 4.973956 3.035176 3.737542 13 C 4.252002 5.830470 2.983214 2.349544 3.199101 14 C 3.323496 4.909219 2.850775 1.406344 1.951934 15 C 4.525939 3.617725 2.362279 2.463943 2.523167 16 C 5.027917 2.346032 3.632018 2.790916 2.478409 17 C 6.311538 1.347095 4.089987 4.177306 3.810508 18 C 7.048937 2.372398 3.624307 5.064249 4.818963 19 C 6.719485 3.629463 2.369356 4.898543 4.852068 20 C 5.545606 4.066800 1.373748 3.767672 3.882454 21 C 2.805888 5.803035 2.867071 2.393048 2.697840 22 C 1.769251 6.642381 4.177081 2.860971 2.989476 23 C 1.680796 8.372755 6.592479 4.418929 4.366418 24 C 2.560246 8.511968 6.059133 4.890756 4.877708 25 C 3.989368 9.735150 7.067091 6.350119 6.313194 26 C 4.673010 10.798791 8.420027 7.290132 7.217890 27 C 6.051738 11.974463 9.437325 8.631266 8.551720 28 C 6.758030 12.190256 9.294656 9.125737 9.065020 29 C 6.313456 11.265811 8.093159 8.402045 8.371043 30 C 5.006630 10.011882 6.888749 7.019508 7.004818 31 C 8.181776 13.498122 10.540473 10.550434 10.482274 32 H 8.287126 5.793900 5.429779 5.613580 6.125572 33 H 4.975800 6.014503 5.567989 2.730963 3.430484 34 H 4.736805 2.554547 4.532843 2.450268 1.971219 35 H 8.040371 2.585040 4.539366 6.106358 5.797711 36 H 3.755778 6.091039 2.197064 3.374685 3.660615 37 H 2.414054 9.141406 7.660414 5.190174 5.092498 38 H 4.382146 10.827355 8.803123 7.130234 7.042004 39 H 6.736114 12.823658 10.462714 9.411525 9.314599 40 H 7.149983 11.630219 8.229021 9.037237 9.019662 41 H 4.964121 9.353758 5.950243 6.595796 6.614307 42 H 4.915185 6.231095 2.319004 3.301506 4.064216 43 H 3.896472 6.723824 3.876969 2.525772 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001852 6.929326 6.025300 0.000000 10 N 15.551487 14.356894 13.522645 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005454 15.516451 12 C 1.320126 2.205803 1.345761 6.786715 14.303337 13 C 3.592297 2.430310 1.440389 4.667898 12.103722 14 C 4.337844 3.386832 2.477406 3.778010 11.369507 15 C 4.484951 3.304164 2.947598 4.639557 12.054004 16 C 4.470675 3.855117 3.565051 5.563319 12.892821 17 C 5.183189 4.477007 4.553461 6.595876 13.670358 18 C 5.880340 4.692804 5.039055 6.838409 13.650784 19 C 5.869880 4.233081 4.612011 6.140431 12.897887 20 C 5.192202 3.495025 3.581947 5.041741 12.115835 21 C 5.764428 4.599138 3.765501 2.377520 9.926268 22 C 6.732090 5.833487 4.842465 1.342015 8.896678 23 C 8.440673 7.954808 6.795574 2.303909 7.769467 24 C 8.856833 8.010765 6.990402 1.335829 6.853888 25 C 10.279960 9.321063 8.355235 2.435634 5.383617 26 C 11.269769 10.483315 9.437131 3.713667 4.829004 27 C 12.590082 11.707255 10.705855 4.855387 3.506362 28 C 13.001981 11.894168 11.008778 5.056403 2.591694 29 C 12.161588 10.889690 10.103472 4.214296 3.507998 30 C 10.792315 9.567197 8.752195 2.829929 4.828909 31 C 14.406502 13.246614 12.391541 6.454448 1.162050 32 H 2.151231 2.099171 3.122429 8.955264 16.433984 33 H 2.151099 3.232173 2.132615 6.573974 13.991189 34 H 4.291974 4.220790 3.696794 5.770775 13.118185 35 H 6.711773 5.591349 6.048733 7.763120 14.319515 36 H 6.271079 4.752666 4.175275 2.554825 9.726333 37 H 9.155199 8.850597 7.639316 3.340612 7.706680 38 H 11.112674 10.540550 9.409459 4.073003 5.627613 39 H 13.384487 12.610495 11.561232 5.818395 3.488867 40 H 12.663851 11.238499 10.557813 4.853410 3.490797 41 H 10.203359 8.824318 8.115041 2.468974 5.647608 42 H 4.204853 2.496856 2.051497 4.771771 11.977919 43 H 3.976944 3.229458 2.076828 4.558845 11.818865 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317364 3.257513 1.548347 0.000000 15 C 4.177891 3.769865 2.560140 1.561567 0.000000 16 C 4.344727 3.973152 3.595999 2.563569 1.398167 17 C 4.845675 4.977279 4.736171 3.831991 2.395750 18 C 5.237577 5.728981 5.113319 4.359612 2.798074 19 C 5.075628 5.575958 4.447020 3.867066 2.435270 20 C 4.529592 4.650722 3.164234 2.587571 1.395662 21 C 5.668720 4.637634 2.492364 1.477787 2.424134 22 C 6.825062 5.510210 3.564085 2.565696 3.609133 23 C 8.803729 7.155561 5.615314 4.720235 5.829940 24 C 9.012393 7.591626 5.669788 4.785900 5.750690 25 C 10.377486 9.017220 6.990689 6.156732 7.027697 26 C 11.481324 9.980373 8.107574 7.287123 8.231606 27 C 12.749015 11.304238 9.344413 8.548163 9.429223 28 C 13.017455 11.747226 9.604976 8.834262 9.585821 29 C 12.061750 10.948363 8.689278 7.934581 8.580572 30 C 10.717797 9.578399 7.347678 6.561152 7.249829 31 C 14.391934 13.155523 10.978033 10.229299 10.940330 32 H 1.081787 3.132148 4.452946 5.275242 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495532 3.750853 3.837995 2.795636 2.181880 35 H 6.026122 6.686828 6.188923 5.445016 3.883761 36 H 5.947980 5.246300 2.895056 2.195119 2.667066 37 H 9.627039 7.870222 6.525505 5.665560 6.792387 38 H 11.451092 9.812730 8.150070 7.331376 8.366563 39 H 13.614258 12.086409 10.224020 9.433931 10.358474 40 H 12.455985 11.492170 9.143886 8.431397 8.956576 41 H 10.017170 9.040470 6.715131 5.953655 6.519442 42 H 3.744333 3.331859 1.087827 2.177487 2.830778 43 H 4.104153 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541377 4.670026 4.969607 4.268688 2.993039 22 C 4.481473 5.647109 6.067373 5.479550 4.284602 23 C 6.415148 7.602588 8.202303 7.778022 6.647919 24 C 6.527381 7.605198 7.972896 7.379822 6.293856 25 C 7.833056 8.820744 9.069397 8.415793 7.410321 26 C 8.945547 9.968969 10.312597 9.731121 8.717393 27 C 10.172326 11.132204 11.385315 10.759662 9.804058 28 C 10.416587 11.275435 11.357674 10.636043 9.763169 29 C 9.485422 10.280728 10.247338 9.451922 8.621127 30 C 8.160725 9.013764 9.047729 8.270416 7.369650 31 C 11.776461 12.586981 12.608411 11.867156 11.047813 32 H 5.000553 5.241999 5.486605 5.394498 5.087176 33 H 4.300760 5.449138 6.348505 6.247004 5.236292 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395629 2.136302 1.090364 2.177412 3.374948 36 H 3.942039 4.849409 4.837379 3.896543 2.686671 37 H 7.272533 8.466210 9.145186 8.792243 7.676641 38 H 8.983776 10.075626 10.557865 10.066900 9.009491 39 H 11.049139 12.032761 12.347056 11.765544 10.798861 40 H 9.907610 10.605631 10.431889 9.570222 8.831509 41 H 7.503981 8.289213 8.208406 7.354851 6.493242 42 H 4.066157 5.018116 5.097421 4.181099 2.926800 43 H 4.458995 5.692742 6.155120 5.497530 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380616 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019871 4.726648 3.019098 2.506586 1.400873 27 C 7.218995 5.984497 4.403885 3.775190 2.420118 28 C 7.413968 6.329536 5.216950 4.262232 2.791923 29 C 6.472045 5.549031 4.971948 3.755124 2.420680 30 C 5.105845 4.165290 3.797461 2.476987 1.401704 31 C 8.794155 7.743635 6.621196 5.691853 4.221567 32 H 6.597228 7.805570 9.842303 10.005819 11.351610 33 H 4.647156 5.271552 6.603260 7.213115 8.658084 34 H 3.873566 4.588312 6.223357 6.566691 7.935372 35 H 6.005847 7.061430 9.143289 8.881467 9.916314 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943641 38 H 6.202549 4.841415 2.712797 2.746676 2.167458 39 H 8.153570 6.872702 5.057050 4.651567 3.403768 40 H 6.954640 6.192115 5.917922 4.623381 3.405000 41 H 4.477445 3.778545 4.072688 2.667574 2.149546 42 H 2.693317 3.888077 6.087797 5.899796 7.096042 43 H 2.770715 3.486257 5.205666 5.384626 6.699850 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429426 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487100 13.738597 13.958704 12.959230 11.629340 33 H 9.506961 10.858669 11.417674 10.729373 9.360743 34 H 8.931460 10.213141 10.598313 9.781519 8.437795 35 H 11.154338 12.181038 12.101179 10.975373 9.830828 36 H 6.252441 7.325323 7.314285 6.223418 4.923620 37 H 2.884831 4.218139 5.266982 5.308232 4.319968 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145392 1.084122 42 H 8.300000 9.451057 9.560128 8.541043 7.253119 43 H 7.708900 8.959641 9.316888 8.507564 7.182070 31 32 33 34 35 31 C 0.000000 32 H 15.319401 0.000000 33 H 12.836377 4.164470 0.000000 34 H 11.984601 5.223711 3.852465 0.000000 35 H 13.308301 6.126473 7.329371 4.260449 0.000000 36 H 8.632014 6.782000 5.425806 4.510812 5.821536 37 H 6.598417 10.681194 7.211765 6.970750 10.070379 38 H 4.576425 12.486577 9.235704 8.839610 11.427330 39 H 2.672291 14.623010 11.574760 11.021000 13.143247 40 H 2.674147 13.303394 11.360118 10.304226 11.102506 41 H 4.593617 10.882910 8.934960 7.896124 8.979037 42 H 10.883971 4.586867 3.829267 4.541586 6.136183 43 H 10.691750 5.131900 2.758223 4.519604 7.238239 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607651 2.210949 0.000000 39 H 8.326280 4.658930 2.450559 0.000000 40 H 6.548055 6.333958 4.960919 4.306063 0.000000 41 H 4.115076 4.805241 4.303163 4.959302 2.478216 42 H 2.668479 7.061648 8.473419 10.384559 8.879167 43 H 3.314865 6.033445 7.671529 9.781935 9.039498 41 42 43 41 H 0.000000 42 H 6.513101 0.000000 43 H 6.669594 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585081 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6471315377 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000058 0.000033 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 87. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2156 453. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2034 758. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000180 0.000000087 0.000000214 2 9 -0.000001533 -0.000000403 0.000000711 3 9 -0.000000512 -0.000000200 -0.000000428 4 8 -0.000000532 -0.000000133 -0.000000022 5 1 -0.000000634 -0.000000171 0.000000261 6 7 -0.000001482 -0.000000504 -0.000000758 7 7 -0.000001228 -0.000000465 -0.000000789 8 7 -0.000000957 -0.000000340 -0.000000710 9 7 0.000000539 0.000000150 0.000000050 10 7 0.000002583 0.000000820 0.000000467 11 6 -0.000001558 -0.000000586 -0.000000818 12 6 -0.000001195 -0.000000367 -0.000000595 13 6 -0.000000594 -0.000000249 -0.000000623 14 6 -0.000000483 -0.000000172 -0.000000235 15 6 -0.000000747 -0.000000330 0.000000071 16 6 -0.000001020 -0.000000287 0.000000296 17 6 -0.000001253 -0.000000333 0.000000460 18 6 -0.000001261 -0.000000420 0.000000311 19 6 -0.000001022 -0.000000157 -0.000000012 20 6 -0.000000738 -0.000000288 -0.000000108 21 6 -0.000000126 -0.000000008 -0.000000159 22 6 0.000000139 0.000000027 0.000000073 23 6 0.000000663 0.000000197 0.000000228 24 6 0.000000788 0.000000272 0.000000210 25 6 0.000001148 0.000000401 0.000000243 26 6 0.000001420 0.000000488 0.000000432 27 6 0.000001781 0.000000607 0.000000461 28 6 0.000001903 0.000000583 0.000000373 29 6 0.000001636 0.000000502 0.000000270 30 6 0.000001262 0.000000398 0.000000194 31 6 0.000002253 0.000000751 0.000000503 32 1 -0.000001793 -0.000000634 -0.000000920 33 1 -0.000001025 -0.000000378 -0.000000527 34 1 -0.000001085 -0.000000288 0.000000374 35 1 -0.000001418 -0.000000377 0.000000493 36 1 -0.000000051 -0.000000039 -0.000000218 37 1 0.000000767 0.000000274 0.000000392 38 1 0.000001341 0.000000461 0.000000479 39 1 0.000002001 0.000000667 0.000000566 40 1 0.000001703 0.000000543 0.000000207 41 1 0.000001056 0.000000330 0.000000107 42 1 -0.000000519 -0.000000232 -0.000000786 43 1 -0.000000397 -0.000000200 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002583 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000025 Search for a local minimum. Step number 108 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 108 DE= -1.55D-11 DEPred=-5.08D-12 R= 3.04D+00 Trust test= 3.04D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00064 0.00275 0.00381 0.00510 0.00659 Eigenvalues --- 0.01161 0.01502 0.01579 0.01714 0.01799 Eigenvalues --- 0.01811 0.01857 0.01972 0.02073 0.02078 Eigenvalues --- 0.02110 0.02132 0.02140 0.02148 0.02182 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02352 Eigenvalues --- 0.02379 0.02430 0.02488 0.02510 0.02555 Eigenvalues --- 0.02779 0.03836 0.04762 0.04941 0.05502 Eigenvalues --- 0.05751 0.06113 0.06672 0.07076 0.07398 Eigenvalues --- 0.07649 0.08539 0.09344 0.11488 0.12739 Eigenvalues --- 0.15036 0.15352 0.15769 0.15870 0.15991 Eigenvalues --- 0.16000 0.16006 0.16035 0.16078 0.16135 Eigenvalues --- 0.16188 0.16277 0.19057 0.21073 0.22082 Eigenvalues --- 0.22712 0.22989 0.23332 0.23704 0.23816 Eigenvalues --- 0.23864 0.24130 0.24250 0.24822 0.25015 Eigenvalues --- 0.25162 0.25632 0.25888 0.26612 0.26863 Eigenvalues --- 0.27639 0.28777 0.32215 0.33721 0.34337 Eigenvalues --- 0.34467 0.34675 0.34990 0.35249 0.35357 Eigenvalues --- 0.35368 0.35391 0.35451 0.35543 0.35813 Eigenvalues --- 0.35889 0.35926 0.36177 0.36558 0.40150 Eigenvalues --- 0.40582 0.40960 0.41217 0.42064 0.42534 Eigenvalues --- 0.43411 0.44380 0.44928 0.45711 0.45971 Eigenvalues --- 0.46688 0.46835 0.47105 0.47905 0.49088 Eigenvalues --- 0.50171 0.50879 0.51694 0.52480 0.52584 Eigenvalues --- 0.53637 0.54574 0.55019 0.55881 0.57364 Eigenvalues --- 0.60133 0.66798 1.26762 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.25530485D-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: 0.33416 0.66584 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 -0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 0.00000 -0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 -0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 -0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 -0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 -0.00000 -0.00000 0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 0.00000 2.95093 R22 2.79261 0.00000 -0.00000 0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 0.00000 0.00000 -0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 -0.00000 0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 -0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 -0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 -0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 -0.00000 0.00000 2.64884 R38 2.61845 -0.00000 -0.00000 0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 -0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 -0.00000 0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 -0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 -0.00000 0.00000 -0.00000 2.64868 R43 2.70164 0.00000 -0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 -0.00000 0.00000 -0.00000 2.61635 R45 2.04939 0.00000 -0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 -0.00000 0.00000 1.90745 A3 1.78742 -0.00000 -0.00000 0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 -0.00000 0.00000 0.00000 1.91618 A6 2.11306 -0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 0.00000 -0.00000 -0.00000 -0.00000 2.25318 A8 1.95705 0.00000 0.00000 0.00000 0.00000 1.95705 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 0.00000 2.12136 A12 1.92511 0.00000 0.00000 -0.00000 0.00000 1.92511 A13 2.21694 -0.00000 -0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 -0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 -0.00000 0.00000 -0.00000 1.87898 A17 1.90907 0.00000 -0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 0.00000 -0.00000 0.00000 -0.00000 1.88522 A20 1.91456 -0.00000 -0.00000 0.00000 0.00000 1.91456 A21 1.83688 -0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14059 0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.125290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200605 5.357296 7.722657 2 9 0 -0.349916 7.417952 1.469608 3 9 0 2.952301 10.149495 4.814116 4 8 0 2.729740 5.925648 5.047759 5 1 0 1.785129 5.732435 4.980047 6 7 0 5.158138 6.088280 1.631981 7 7 0 4.906019 8.150114 2.525589 8 7 0 4.745843 7.199220 3.471112 9 7 0 1.882675 7.727844 8.746253 10 7 0 -0.105230 9.146648 15.942549 11 6 0 5.151700 7.433662 1.444592 12 6 0 4.894489 5.980068 2.920978 13 6 0 4.414073 7.549001 4.828426 14 6 0 2.914218 7.317103 5.135081 15 6 0 2.014236 8.094531 4.123089 16 6 0 1.193726 7.391113 3.236050 17 6 0 0.433833 8.105583 2.322583 18 6 0 0.417231 9.501106 2.306405 19 6 0 1.256600 10.199063 3.160034 20 6 0 2.045121 9.486323 4.023919 21 6 0 2.562531 7.842268 6.470885 22 6 0 2.206052 7.121808 7.593365 23 6 0 1.769413 5.504773 9.340495 24 6 0 1.643082 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070107 6.427766 12.128687 27 6 0 0.716153 6.893109 13.384921 28 6 0 0.558538 8.268833 13.596119 29 6 0 0.758851 9.171483 12.542725 30 6 0 1.112055 8.695794 11.291387 31 6 0 0.192530 8.752922 14.890561 32 1 0 5.339635 7.900381 0.486930 33 1 0 4.803690 5.067491 3.491977 34 1 0 1.168352 6.308365 3.198593 35 1 0 -0.298578 9.996207 1.649606 36 1 0 2.576517 8.920320 6.595971 37 1 0 1.619099 4.621715 9.947162 38 1 0 1.191619 5.359519 11.987064 39 1 0 0.562565 6.197426 14.202338 40 1 0 0.636441 10.235969 12.710062 41 1 0 1.268394 9.385568 10.469747 42 1 0 4.668003 8.597185 4.970536 43 1 0 4.998703 6.932084 5.515106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060601 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441009 4.571678 0.966543 0.000000 6 N 6.810116 5.668602 5.611164 4.194175 4.765853 7 N 6.490656 5.410730 3.612740 4.005719 4.648600 8 N 5.286450 5.479107 3.704670 2.858754 3.632378 9 N 2.601601 7.617746 4.740275 4.200511 4.263272 10 N 9.340379 14.577869 11.584309 11.709327 11.636441 11 C 7.241158 5.501695 4.854564 4.595956 5.169856 12 C 5.540846 5.628300 4.973951 3.035177 3.737540 13 C 4.252009 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617725 2.362279 2.463943 2.523165 16 C 5.027908 2.346032 3.632018 2.790917 2.478405 17 C 6.311526 1.347095 4.089987 4.177306 3.810504 18 C 7.048926 2.372398 3.624307 5.064249 4.818960 19 C 6.719478 3.629463 2.369356 4.898543 4.852067 20 C 5.545602 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803030 2.867072 2.393048 2.697841 22 C 1.769251 6.642369 4.177081 2.860971 2.989476 23 C 1.680796 8.372733 6.592479 4.418930 4.366416 24 C 2.560246 8.511945 6.059133 4.890757 4.877706 25 C 3.989369 9.735122 7.067090 6.350120 6.313191 26 C 4.673011 10.798745 8.420029 7.290133 7.217881 27 C 6.051739 11.974416 9.437325 8.631267 8.551712 28 C 6.758031 12.190223 9.294653 9.125738 9.065017 29 C 6.313457 11.265796 8.093154 8.402046 8.371046 30 C 5.006630 10.011871 6.888744 7.019509 7.004822 31 C 8.181778 13.498087 10.540470 10.550434 10.482271 32 H 8.287131 5.793908 5.429771 5.613581 6.125569 33 H 4.975811 6.014507 5.567985 2.730963 3.430483 34 H 4.736796 2.554546 4.532843 2.450270 1.971215 35 H 8.040359 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091036 2.197065 3.374685 3.660617 37 H 2.414053 9.141383 7.660414 5.190175 5.092495 38 H 4.382148 10.827296 8.803128 7.130236 7.041989 39 H 6.736116 12.823600 10.462715 9.411526 9.314587 40 H 7.149983 11.630216 8.229013 9.037237 9.019669 41 H 4.964121 9.353766 5.950235 6.595797 6.614318 42 H 4.915191 6.231099 2.319001 3.301506 4.064215 43 H 3.896484 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025305 0.000000 10 N 15.551495 14.356897 13.522652 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205803 1.345761 6.786721 14.303346 13 C 3.592297 2.430310 1.440389 4.667904 12.103730 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484951 3.304165 2.947598 4.639549 12.053991 16 C 4.470680 3.855121 3.565055 5.563306 12.892800 17 C 5.183194 4.477012 4.553465 6.595860 13.670328 18 C 5.880342 4.692807 5.039058 6.838393 13.650751 19 C 5.869879 4.233080 4.612011 6.140419 12.897862 20 C 5.192199 3.495022 3.581946 5.041733 12.115821 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833489 4.842469 1.342015 8.896677 23 C 8.440683 7.954814 6.795583 2.303909 7.769469 24 C 8.856840 8.010770 6.990410 1.335829 6.853888 25 C 10.279968 9.321067 8.355243 2.435634 5.383617 26 C 11.269786 10.483329 9.437149 3.713668 4.829004 27 C 12.590098 11.707268 10.705872 4.855388 3.506362 28 C 13.001989 11.894172 11.008786 5.056402 2.591694 29 C 12.161587 10.889684 10.103470 4.214294 3.507998 30 C 10.792314 9.567191 8.752191 2.829927 4.828909 31 C 14.406509 13.246618 12.391548 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573981 13.991203 34 H 4.291981 4.220797 3.696800 5.770764 13.118165 35 H 6.711777 5.591353 6.048736 7.763101 14.319475 36 H 6.271078 4.752663 4.175273 2.554825 9.726330 37 H 9.155209 8.850604 7.639325 3.340612 7.706684 38 H 11.112700 10.540574 9.409487 4.073005 5.627612 39 H 13.384509 12.610513 11.561255 5.818396 3.488867 40 H 12.663844 11.238486 10.557804 4.853408 3.490798 41 H 10.203349 8.824302 8.115027 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771776 11.977926 43 H 3.976944 3.229458 2.076828 4.558857 11.818882 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769865 2.560141 1.561567 0.000000 16 C 4.344732 3.973156 3.596001 2.563570 1.398167 17 C 4.845680 4.977282 4.736173 3.831991 2.395750 18 C 5.237580 5.728983 5.113320 4.359612 2.798074 19 C 5.075627 5.575958 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492365 1.477787 2.424131 22 C 6.825065 5.510215 3.564090 2.565697 3.609127 23 C 8.803736 7.155572 5.615323 4.720236 5.829932 24 C 9.012398 7.591635 5.669796 4.785901 5.750682 25 C 10.377491 9.017230 6.990698 6.156732 7.027686 26 C 11.481338 9.980393 8.107594 7.287125 8.231591 27 C 12.749028 11.304257 9.344431 8.548164 9.429208 28 C 13.017460 11.747236 9.604985 8.834262 9.585809 29 C 12.061746 10.948363 8.689275 7.934578 8.580565 30 C 10.717793 9.578399 7.347674 6.561150 7.249823 31 C 14.391938 13.155533 10.978042 10.229299 10.940317 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495540 3.750860 3.837999 2.795637 2.181880 35 H 6.026126 6.686831 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627046 7.870233 6.525514 5.665560 6.792379 38 H 11.451115 9.812759 8.150100 7.331381 8.366546 39 H 13.614276 12.086434 10.224045 9.433933 10.358456 40 H 12.455974 11.492164 9.143876 8.431393 8.956572 41 H 10.017157 9.040460 6.715116 5.953650 6.519442 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670021 4.969602 4.268685 2.993037 22 C 4.481464 5.647098 6.067362 5.479542 4.284597 23 C 6.415133 7.602570 8.202285 7.778010 6.647912 24 C 6.527366 7.605179 7.972876 7.379808 6.293847 25 C 7.833039 8.820721 9.069373 8.415775 7.410311 26 C 8.945519 9.968931 10.312559 9.731095 8.717378 27 C 10.172298 11.132165 11.385276 10.759634 9.804043 28 C 10.416567 11.275407 11.357645 10.636021 9.763156 29 C 9.485412 10.280714 10.247322 9.451908 8.621118 30 C 8.160717 9.013754 9.047718 8.270405 7.369642 31 C 11.776440 12.586951 12.608380 11.867132 11.047799 32 H 5.000558 5.242005 5.486608 5.394497 5.087172 33 H 4.300763 5.449141 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686669 37 H 7.272519 8.466192 9.145168 8.792231 7.676634 38 H 8.983742 10.075579 10.557820 10.066870 9.009475 39 H 11.049105 12.032714 12.347009 11.765512 10.798844 40 H 9.907606 10.605626 10.431881 9.570214 8.831502 41 H 7.503985 8.289218 8.208409 7.354850 6.493239 42 H 4.066160 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470535 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971949 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805571 9.842309 10.005823 11.351614 33 H 4.647157 5.271558 6.603273 7.213126 8.658097 34 H 3.873563 4.588304 6.223343 6.566677 7.935356 35 H 6.005842 7.061417 9.143268 8.881444 9.916285 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240861 2.943643 38 H 6.202554 4.841418 2.712798 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954636 6.192113 5.917924 4.623381 3.405000 41 H 4.477440 3.778543 4.072689 2.667574 2.149547 42 H 2.693317 3.888081 6.087806 5.899804 7.096050 43 H 2.770718 3.486266 5.205682 5.384642 6.699866 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487113 13.738608 13.958706 12.959224 11.629334 33 H 9.506984 10.858691 11.417688 10.729377 9.360745 34 H 8.931433 10.213113 10.598295 9.781511 8.437790 35 H 11.154292 12.180990 12.101142 10.975354 9.830814 36 H 6.252443 7.325324 7.314283 6.223414 4.923615 37 H 2.884833 4.218142 5.266986 5.308235 4.319971 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300022 9.451077 9.560136 8.541038 7.253113 43 H 7.708933 8.959672 9.316905 8.507566 7.182069 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836390 4.164470 0.000000 34 H 11.984582 5.223718 3.852471 0.000000 35 H 13.308262 6.126479 7.329373 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821532 37 H 6.598421 10.681200 7.211779 6.970735 10.070357 38 H 4.576424 12.486597 9.235737 8.839574 11.427275 39 H 2.672291 14.623026 11.574788 11.020966 13.143188 40 H 2.674147 13.303381 11.360115 10.304224 11.102497 41 H 4.593617 10.882896 8.934953 7.896130 8.979041 42 H 10.883979 4.586868 3.829267 4.541590 6.136186 43 H 10.691767 5.131900 2.758222 4.519607 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607656 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548048 6.333962 4.960918 4.306063 0.000000 41 H 4.115068 4.805245 4.303163 4.959302 2.478216 42 H 2.668477 7.061656 8.473452 10.384586 8.879153 43 H 3.314865 6.033461 7.671576 9.781975 9.039489 41 42 43 41 H 0.000000 42 H 6.513080 0.000000 43 H 6.669577 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473933158 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000039 -0.000022 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2084 679. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3182 1089. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000160 0.000000072 0.000000218 2 9 -0.000001537 -0.000000412 0.000000708 3 9 -0.000000530 -0.000000195 -0.000000438 4 8 -0.000000580 -0.000000177 -0.000000018 5 1 -0.000000572 -0.000000153 0.000000266 6 7 -0.000001515 -0.000000550 -0.000000710 7 7 -0.000001217 -0.000000446 -0.000000817 8 7 -0.000000970 -0.000000371 -0.000000697 9 7 0.000000525 0.000000112 0.000000069 10 7 0.000002574 0.000000833 0.000000511 11 6 -0.000001537 -0.000000527 -0.000000821 12 6 -0.000001167 -0.000000406 -0.000000622 13 6 -0.000000578 -0.000000230 -0.000000613 14 6 -0.000000532 -0.000000174 -0.000000153 15 6 -0.000000754 -0.000000261 0.000000006 16 6 -0.000001024 -0.000000272 0.000000292 17 6 -0.000001283 -0.000000379 0.000000447 18 6 -0.000001302 -0.000000461 0.000000269 19 6 -0.000000963 -0.000000048 0.000000048 20 6 -0.000000712 -0.000000354 -0.000000090 21 6 -0.000000131 -0.000000061 -0.000000079 22 6 0.000000194 0.000000102 -0.000000010 23 6 0.000000635 0.000000228 0.000000262 24 6 0.000000770 0.000000286 0.000000176 25 6 0.000001164 0.000000362 0.000000272 26 6 0.000001443 0.000000486 0.000000397 27 6 0.000001804 0.000000597 0.000000467 28 6 0.000001893 0.000000621 0.000000388 29 6 0.000001612 0.000000515 0.000000267 30 6 0.000001248 0.000000400 0.000000208 31 6 0.000002273 0.000000726 0.000000429 32 1 -0.000001792 -0.000000631 -0.000000923 33 1 -0.000001023 -0.000000355 -0.000000529 34 1 -0.000001074 -0.000000291 0.000000388 35 1 -0.000001417 -0.000000373 0.000000473 36 1 -0.000000054 -0.000000065 -0.000000235 37 1 0.000000781 0.000000285 0.000000399 38 1 0.000001367 0.000000463 0.000000468 39 1 0.000002013 0.000000668 0.000000569 40 1 0.000001693 0.000000530 0.000000200 41 1 0.000001042 0.000000328 0.000000098 42 1 -0.000000518 -0.000000236 -0.000000793 43 1 -0.000000411 -0.000000186 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002574 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000019 Search for a local minimum. Step number 109 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 109 DE= 5.00D-12 DEPred=-1.13D-11 R=-4.45D-01 Trust test=-4.45D-01 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00062 0.00268 0.00382 0.00510 0.00660 Eigenvalues --- 0.01158 0.01499 0.01579 0.01713 0.01804 Eigenvalues --- 0.01814 0.01853 0.01978 0.02074 0.02079 Eigenvalues --- 0.02111 0.02133 0.02139 0.02148 0.02182 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02345 Eigenvalues --- 0.02383 0.02430 0.02493 0.02510 0.02557 Eigenvalues --- 0.02777 0.03837 0.04741 0.04957 0.05499 Eigenvalues --- 0.05764 0.06116 0.06688 0.07042 0.07431 Eigenvalues --- 0.07625 0.08539 0.09352 0.11523 0.12727 Eigenvalues --- 0.14968 0.15340 0.15783 0.15872 0.15992 Eigenvalues --- 0.16000 0.16006 0.16038 0.16078 0.16136 Eigenvalues --- 0.16188 0.16291 0.19060 0.21040 0.22082 Eigenvalues --- 0.22717 0.22989 0.23347 0.23694 0.23827 Eigenvalues --- 0.23863 0.24134 0.24256 0.24824 0.25013 Eigenvalues --- 0.25169 0.25636 0.25889 0.26579 0.26863 Eigenvalues --- 0.27632 0.28803 0.32234 0.33794 0.34346 Eigenvalues --- 0.34513 0.34698 0.34990 0.35253 0.35358 Eigenvalues --- 0.35368 0.35390 0.35450 0.35542 0.35827 Eigenvalues --- 0.35895 0.35933 0.36226 0.36568 0.40103 Eigenvalues --- 0.40601 0.40914 0.41218 0.42061 0.42536 Eigenvalues --- 0.43411 0.44291 0.44899 0.45710 0.45987 Eigenvalues --- 0.46683 0.46829 0.47110 0.47920 0.49079 Eigenvalues --- 0.50196 0.50906 0.51680 0.52498 0.52578 Eigenvalues --- 0.53614 0.54564 0.55055 0.55897 0.57363 Eigenvalues --- 0.60173 0.66935 1.26744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.31229315D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.76270 0.23730 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 0.00000 3.34340 R2 3.17624 -0.00000 -0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 -0.00000 -0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 -0.00000 0.00000 0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 -0.00000 0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 0.00000 2.53604 R14 2.52435 -0.00000 -0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 -0.00000 0.00000 2.19596 R16 2.04428 0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 -0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 -0.00000 -0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 0.00000 -0.00000 0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 -0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 -0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 -0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.050352D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200601 5.357297 7.722656 2 9 0 -0.349911 7.417957 1.469601 3 9 0 2.952301 10.149496 4.814117 4 8 0 2.729735 5.925648 5.047759 5 1 0 1.785124 5.732437 4.980045 6 7 0 5.158138 6.088277 1.631985 7 7 0 4.906020 8.150111 2.525591 8 7 0 4.745842 7.199217 3.471114 9 7 0 1.882672 7.727845 8.746253 10 7 0 -0.105225 9.146646 15.942551 11 6 0 5.151703 7.433659 1.444595 12 6 0 4.894487 5.980066 2.920981 13 6 0 4.414070 7.548999 4.828428 14 6 0 2.914215 7.317103 5.135081 15 6 0 2.014235 8.094533 4.123087 16 6 0 1.193726 7.391115 3.236047 17 6 0 0.433837 8.105586 2.322578 18 6 0 0.417236 9.501109 2.306401 19 6 0 1.256603 10.199066 3.160031 20 6 0 2.045122 9.486324 4.023918 21 6 0 2.562528 7.842269 6.470885 22 6 0 2.206048 7.121808 7.593365 23 6 0 1.769410 5.504773 9.340494 24 6 0 1.643080 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070119 6.427766 12.128690 27 6 0 0.716166 6.893108 13.384924 28 6 0 0.558540 8.268832 13.596120 29 6 0 0.758842 9.171482 12.542725 30 6 0 1.112044 8.695794 11.291385 31 6 0 0.192535 8.752921 14.890563 32 1 0 5.339639 7.900378 0.486933 33 1 0 4.803686 5.067489 3.491980 34 1 0 1.168352 6.308368 3.198589 35 1 0 -0.298571 9.996211 1.649599 36 1 0 2.576514 8.920321 6.595971 37 1 0 1.619096 4.621716 9.947162 38 1 0 1.191639 5.359520 11.987068 39 1 0 0.562587 6.197426 14.202343 40 1 0 0.636424 10.235967 12.710059 41 1 0 1.268374 9.385567 10.469744 42 1 0 4.668002 8.597183 4.970538 43 1 0 4.998698 6.932082 5.515109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060604 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441010 4.571678 0.966543 0.000000 6 N 6.810113 5.668600 5.611166 4.194175 4.765854 7 N 6.490654 5.410728 3.612742 4.005719 4.648601 8 N 5.286448 5.479106 3.704671 2.858754 3.632378 9 N 2.601601 7.617751 4.740274 4.200511 4.263272 10 N 9.340378 14.577878 11.584309 11.709327 11.636442 11 C 7.241156 5.501693 4.854566 4.595956 5.169857 12 C 5.540844 5.628299 4.973952 3.035177 3.737540 13 C 4.252007 5.830472 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525935 3.617725 2.362279 2.463943 2.523165 16 C 5.027910 2.346032 3.632018 2.790917 2.478406 17 C 6.311529 1.347095 4.089987 4.177306 3.810505 18 C 7.048929 2.372398 3.624307 5.064249 4.818961 19 C 6.719480 3.629464 2.369356 4.898543 4.852067 20 C 5.545602 4.066800 1.373748 3.767672 3.882454 21 C 2.805888 5.803031 2.867071 2.393048 2.697841 22 C 1.769251 6.642372 4.177080 2.860971 2.989476 23 C 1.680796 8.372739 6.592478 4.418930 4.366416 24 C 2.560246 8.511951 6.059133 4.890757 4.877707 25 C 3.989369 9.735129 7.067090 6.350120 6.313192 26 C 4.673010 10.798756 8.420027 7.290133 7.217883 27 C 6.051738 11.974427 9.437325 8.631267 8.551714 28 C 6.758030 12.190231 9.294653 9.125737 9.065018 29 C 6.313457 11.265800 8.093155 8.402046 8.371045 30 C 5.006630 10.011874 6.888744 7.019508 7.004822 31 C 8.181777 13.498096 10.540470 10.550434 10.482272 32 H 8.287130 5.793906 5.429773 5.613581 6.125570 33 H 4.975808 6.014506 5.567986 2.730963 3.430483 34 H 4.736798 2.554547 4.532843 2.450269 1.971216 35 H 8.040362 2.585040 4.539365 6.106358 5.797709 36 H 3.755778 6.091036 2.197064 3.374685 3.660616 37 H 2.414053 9.141389 7.660414 5.190175 5.092496 38 H 4.382148 10.827310 8.803126 7.130235 7.041993 39 H 6.736115 12.823614 10.462714 9.411526 9.314590 40 H 7.149983 11.630217 8.229014 9.037237 9.019668 41 H 4.964121 9.353764 5.950237 6.595797 6.614316 42 H 4.915189 6.231098 2.319002 3.301506 4.064215 43 H 3.896481 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001855 6.929327 6.025303 0.000000 10 N 15.551493 14.356896 13.522650 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516454 12 C 1.320126 2.205803 1.345761 6.786719 14.303344 13 C 3.592297 2.430310 1.440389 4.667903 12.103728 14 C 4.337844 3.386832 2.477406 3.778009 11.369506 15 C 4.484951 3.304165 2.947598 4.639551 12.053994 16 C 4.470679 3.855120 3.565054 5.563309 12.892805 17 C 5.183192 4.477011 4.553463 6.595864 13.670335 18 C 5.880342 4.692806 5.039057 6.838397 13.650759 19 C 5.869880 4.233081 4.612011 6.140421 12.897867 20 C 5.192200 3.495023 3.581946 5.041735 12.115824 21 C 5.764428 4.599137 3.765501 2.377520 9.926267 22 C 6.732093 5.833488 4.842468 1.342015 8.896677 23 C 8.440680 7.954813 6.795580 2.303909 7.769469 24 C 8.856838 8.010768 6.990408 1.335829 6.853888 25 C 10.279966 9.321066 8.355241 2.435634 5.383617 26 C 11.269782 10.483326 9.437145 3.713667 4.829004 27 C 12.590094 11.707265 10.705868 4.855387 3.506362 28 C 13.001987 11.894170 11.008784 5.056402 2.591694 29 C 12.161588 10.889685 10.103470 4.214294 3.507998 30 C 10.792314 9.567192 8.752192 2.829927 4.828909 31 C 14.406507 13.246617 12.391546 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433985 33 H 2.151099 3.232173 2.132615 6.573979 13.991199 34 H 4.291979 4.220795 3.696798 5.770767 13.118170 35 H 6.711776 5.591352 6.048735 7.763106 14.319484 36 H 6.271078 4.752664 4.175274 2.554825 9.726331 37 H 9.155206 8.850602 7.639323 3.340612 7.706683 38 H 11.112694 10.540568 9.409480 4.073005 5.627612 39 H 13.384503 12.610509 11.561249 5.818396 3.488867 40 H 12.663845 11.238489 10.557806 4.853408 3.490798 41 H 10.203351 8.824306 8.115031 2.468972 5.647608 42 H 4.204853 2.496856 2.051497 4.771775 11.977924 43 H 3.976944 3.229458 2.076828 4.558854 11.818878 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769865 2.560140 1.561567 0.000000 16 C 4.344731 3.973155 3.596000 2.563569 1.398167 17 C 4.845678 4.977281 4.736173 3.831991 2.395749 18 C 5.237579 5.728982 5.113320 4.359612 2.798074 19 C 5.075627 5.575958 4.447021 3.867067 2.435271 20 C 4.529590 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825064 5.510213 3.564088 2.565696 3.609128 23 C 8.803734 7.155569 5.615321 4.720235 5.829934 24 C 9.012397 7.591632 5.669794 4.785900 5.750683 25 C 10.377490 9.017227 6.990696 6.156732 7.027689 26 C 11.481334 9.980388 8.107589 7.287124 8.231594 27 C 12.749025 11.304252 9.344427 8.548164 9.429211 28 C 13.017458 11.747233 9.604983 8.834262 9.585811 29 C 12.061747 10.948363 8.689276 7.934579 8.580567 30 C 10.717794 9.578399 7.347675 6.561150 7.249825 31 C 14.391937 13.155531 10.978040 10.229299 10.940320 32 H 1.081787 3.132148 4.452946 5.275242 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495538 3.750857 3.837998 2.795637 2.181880 35 H 6.026125 6.686829 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627044 7.870230 6.525512 5.665560 6.792381 38 H 11.451109 9.812752 8.150093 7.331380 8.366550 39 H 13.614272 12.086428 10.224038 9.433932 10.358460 40 H 12.455977 11.492165 9.143879 8.431394 8.956573 41 H 10.017160 9.040462 6.715119 5.953651 6.519442 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104153 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541374 4.670022 4.969603 4.268686 2.993037 22 C 4.481466 5.647100 6.067364 5.479544 4.284598 23 C 6.415137 7.602574 8.202289 7.778012 6.647913 24 C 6.527370 7.605183 7.972881 7.379811 6.293849 25 C 7.833043 8.820726 9.069378 8.415779 7.410313 26 C 8.945525 9.968940 10.312568 9.731101 8.717381 27 C 10.172305 11.132175 11.385285 10.759640 9.804046 28 C 10.416572 11.275414 11.357652 10.636026 9.763159 29 C 9.485414 10.280718 10.247325 9.451912 8.621120 30 C 8.160719 9.013757 9.047720 8.270408 7.369644 31 C 11.776445 12.586958 12.608387 11.867138 11.047802 32 H 5.000557 5.242004 5.486607 5.394497 5.087173 33 H 4.300762 5.449139 6.348506 6.247005 5.236290 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686669 37 H 7.272522 8.466196 9.145172 8.792234 7.676635 38 H 8.983750 10.075590 10.557831 10.066877 9.009479 39 H 11.049113 12.032725 12.347020 11.765519 10.798847 40 H 9.907607 10.605627 10.431883 9.570216 8.831503 41 H 7.503984 8.289217 8.208408 7.354850 6.493240 42 H 4.066159 5.018119 5.097423 4.181101 2.926800 43 H 4.458996 5.692743 6.155120 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380616 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470535 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971949 3.755124 2.420680 30 C 5.105843 4.165289 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805571 9.842307 10.005822 11.351613 33 H 4.647157 5.271557 6.603270 7.213123 8.658094 34 H 3.873564 4.588306 6.223346 6.566680 7.935360 35 H 6.005843 7.061420 9.143273 8.881450 9.916292 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240861 2.943643 38 H 6.202553 4.841417 2.712798 2.746677 2.167458 39 H 8.153571 6.872703 5.057051 4.651567 3.403768 40 H 6.954637 6.192113 5.917923 4.623381 3.405000 41 H 4.477441 3.778544 4.072689 2.667574 2.149547 42 H 2.693317 3.888080 6.087803 5.899802 7.096048 43 H 2.770717 3.486264 5.205678 5.384638 6.699862 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487109 13.738605 13.958706 12.959225 11.629335 33 H 9.506979 10.858686 11.417684 10.729376 9.360745 34 H 8.931439 10.213120 10.598299 9.781513 8.437791 35 H 11.154303 12.181002 12.101151 10.975358 9.830817 36 H 6.252442 7.325324 7.314284 6.223415 4.923616 37 H 2.884832 4.218141 5.266985 5.308235 4.319971 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300016 9.451072 9.560134 8.541039 7.253114 43 H 7.708925 8.959665 9.316901 8.507566 7.182070 31 32 33 34 35 31 C 0.000000 32 H 15.319402 0.000000 33 H 12.836387 4.164470 0.000000 34 H 11.984587 5.223716 3.852469 0.000000 35 H 13.308272 6.126477 7.329372 4.260449 0.000000 36 H 8.632012 6.781998 5.425806 4.510811 5.821533 37 H 6.598420 10.681199 7.211776 6.970739 10.070362 38 H 4.576424 12.486592 9.235729 8.839583 11.427288 39 H 2.672291 14.623022 11.574782 11.020974 13.143202 40 H 2.674147 13.303384 11.360116 10.304225 11.102499 41 H 4.593617 10.882899 8.934955 7.896129 8.979040 42 H 10.883977 4.586867 3.829267 4.541589 6.136185 43 H 10.691763 5.131900 2.758222 4.519606 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607655 2.210948 0.000000 39 H 8.326281 4.658931 2.450558 0.000000 40 H 6.548049 6.333961 4.960918 4.306063 0.000000 41 H 4.115070 4.805244 4.303163 4.959302 2.478216 42 H 2.668478 7.061654 8.473444 10.384580 8.879156 43 H 3.314865 6.033457 7.671565 9.781965 9.039491 41 42 43 41 H 0.000000 42 H 6.513085 0.000000 43 H 6.669581 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167524 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473699013 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000009 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2670 594. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 4 cycles NFock= 4 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 0.000000175 0.000000068 0.000000167 2 9 -0.000001526 -0.000000394 0.000000728 3 9 -0.000000531 -0.000000207 -0.000000457 4 8 -0.000000558 -0.000000181 -0.000000014 5 1 -0.000000598 -0.000000159 0.000000266 6 7 -0.000001520 -0.000000522 -0.000000719 7 7 -0.000001214 -0.000000466 -0.000000811 8 7 -0.000000977 -0.000000355 -0.000000682 9 7 0.000000522 0.000000196 0.000000033 10 7 0.000002569 0.000000837 0.000000515 11 6 -0.000001537 -0.000000539 -0.000000839 12 6 -0.000001159 -0.000000402 -0.000000618 13 6 -0.000000587 -0.000000245 -0.000000639 14 6 -0.000000486 -0.000000145 -0.000000191 15 6 -0.000000780 -0.000000234 -0.000000012 16 6 -0.000001040 -0.000000285 0.000000291 17 6 -0.000001270 -0.000000342 0.000000435 18 6 -0.000001226 -0.000000322 0.000000340 19 6 -0.000000999 -0.000000374 0.000000019 20 6 -0.000000757 -0.000000206 -0.000000119 21 6 -0.000000110 -0.000000043 -0.000000164 22 6 0.000000175 0.000000046 0.000000048 23 6 0.000000628 0.000000207 0.000000297 24 6 0.000000768 0.000000227 0.000000232 25 6 0.000001159 0.000000388 0.000000273 26 6 0.000001423 0.000000465 0.000000440 27 6 0.000001785 0.000000648 0.000000479 28 6 0.000001882 0.000000626 0.000000430 29 6 0.000001618 0.000000483 0.000000305 30 6 0.000001257 0.000000429 0.000000212 31 6 0.000002296 0.000000697 0.000000356 32 1 -0.000001794 -0.000000632 -0.000000918 33 1 -0.000001022 -0.000000365 -0.000000523 34 1 -0.000001074 -0.000000293 0.000000386 35 1 -0.000001411 -0.000000391 0.000000494 36 1 -0.000000054 -0.000000030 -0.000000228 37 1 0.000000772 0.000000262 0.000000417 38 1 0.000001361 0.000000449 0.000000456 39 1 0.000002005 0.000000666 0.000000552 40 1 0.000001704 0.000000531 0.000000194 41 1 0.000001054 0.000000329 0.000000092 42 1 -0.000000518 -0.000000230 -0.000000786 43 1 -0.000000407 -0.000000192 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002569 RMS 0.000000790 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 0.000000015 Search for a local minimum. Step number 110 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 110 DE= -4.50D-11 DEPred=-1.05D-12 R= 4.29D+01 Trust test= 4.29D+01 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00062 0.00273 0.00384 0.00510 0.00665 Eigenvalues --- 0.01161 0.01503 0.01579 0.01714 0.01802 Eigenvalues --- 0.01815 0.01856 0.01973 0.02073 0.02078 Eigenvalues --- 0.02110 0.02134 0.02140 0.02148 0.02182 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02349 Eigenvalues --- 0.02382 0.02431 0.02490 0.02511 0.02556 Eigenvalues --- 0.02779 0.03839 0.04747 0.04952 0.05503 Eigenvalues --- 0.05750 0.06133 0.06729 0.07078 0.07427 Eigenvalues --- 0.07637 0.08540 0.09348 0.11456 0.12736 Eigenvalues --- 0.15034 0.15341 0.15777 0.15870 0.15992 Eigenvalues --- 0.16000 0.16006 0.16037 0.16077 0.16133 Eigenvalues --- 0.16187 0.16283 0.19044 0.21066 0.22083 Eigenvalues --- 0.22718 0.22990 0.23341 0.23700 0.23833 Eigenvalues --- 0.23865 0.24135 0.24259 0.24820 0.25016 Eigenvalues --- 0.25161 0.25646 0.25888 0.26604 0.26869 Eigenvalues --- 0.27636 0.28814 0.32251 0.33769 0.34345 Eigenvalues --- 0.34480 0.34708 0.34992 0.35248 0.35358 Eigenvalues --- 0.35369 0.35392 0.35451 0.35544 0.35822 Eigenvalues --- 0.35895 0.35928 0.36212 0.36576 0.40143 Eigenvalues --- 0.40614 0.40923 0.41219 0.42064 0.42537 Eigenvalues --- 0.43406 0.44342 0.44925 0.45716 0.45993 Eigenvalues --- 0.46685 0.46830 0.47106 0.47955 0.49078 Eigenvalues --- 0.50186 0.50914 0.51685 0.52544 0.52585 Eigenvalues --- 0.53634 0.54579 0.55032 0.55884 0.57365 Eigenvalues --- 0.60160 0.66941 1.26754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.84963329D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.20322268D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 -0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 -0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 -0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 -0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 -0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 -0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 -0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A33 2.06349 0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 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2.09501 A64 2.09799 0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 -0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00001 0.00001 3.13751 D5 -2.86446 -0.00000 0.00000 0.00001 0.00001 -2.86446 D6 -0.76026 0.00000 0.00000 0.00001 0.00001 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 0.00000 0.00000 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0.00911 D27 -3.08017 -0.00000 0.00000 -0.00001 -0.00001 -3.08017 D28 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D29 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D30 1.14861 0.00000 0.00000 0.00000 0.00000 1.14861 D31 -0.97064 0.00000 0.00000 0.00000 0.00000 -0.97064 D32 -3.01505 0.00000 0.00000 0.00000 0.00000 -3.01504 D33 -3.04476 -0.00000 0.00000 0.00000 0.00000 -3.04476 D34 1.11917 0.00000 0.00000 0.00000 0.00000 1.11917 D35 -0.92523 0.00000 0.00000 0.00000 0.00000 -0.92523 D36 -0.95396 -0.00000 0.00000 0.00000 0.00000 -0.95396 D37 -3.07321 0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16557 -0.00000 0.00000 0.00000 0.00000 1.16557 D39 -0.04179 -0.00000 0.00000 0.00000 0.00000 -0.04179 D40 -3.12766 -0.00000 0.00000 0.00000 0.00000 -3.12766 D41 2.00511 0.00000 0.00000 0.00001 0.00001 2.00511 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17969 0.00000 0.00000 0.00001 0.00001 -2.17968 D44 1.01763 0.00000 0.00000 0.00000 0.00000 1.01763 D45 0.10065 -0.00000 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0.05899 D82 -3.08172 -0.00000 0.00000 -0.00007 -0.00007 -3.08179 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13516 D87 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00001 0.00001 3.13673 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-6.191163D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200629 5.357294 7.722662 2 9 0 -0.349936 7.417925 1.469641 3 9 0 2.952297 10.149493 4.814111 4 8 0 2.729766 5.925645 5.047763 5 1 0 1.785156 5.732425 4.980052 6 7 0 5.158136 6.088300 1.631966 7 7 0 4.906012 8.150131 2.525578 8 7 0 4.745847 7.199234 3.471101 9 7 0 1.882687 7.727842 8.746254 10 7 0 -0.105254 9.146658 15.942536 11 6 0 5.151690 7.433682 1.444579 12 6 0 4.894496 5.980084 2.920964 13 6 0 4.414084 7.549011 4.828418 14 6 0 2.914233 7.317101 5.135083 15 6 0 2.014237 8.094522 4.123097 16 6 0 1.193722 7.391097 3.236068 17 6 0 0.433818 8.105561 2.322607 18 6 0 0.417207 9.501084 2.306426 19 6 0 1.256580 10.199048 3.160045 20 6 0 2.045114 9.486314 4.023924 21 6 0 2.562549 7.842265 6.470887 22 6 0 2.206070 7.121805 7.593368 23 6 0 1.769429 5.504771 9.340498 24 6 0 1.643091 6.851458 9.725532 25 6 0 1.270721 7.321067 11.068396 26 6 0 1.070040 6.427763 12.128670 27 6 0 0.716080 6.893109 13.384901 28 6 0 0.558526 8.268838 13.596112 29 6 0 0.758907 9.171491 12.542733 30 6 0 1.112117 8.695799 11.291397 31 6 0 0.192512 8.752930 14.890551 32 1 0 5.339615 7.900404 0.486916 33 1 0 4.803707 5.067506 3.491962 34 1 0 1.168354 6.308349 3.198613 35 1 0 -0.298612 9.996180 1.649633 36 1 0 2.576532 8.920317 6.595973 37 1 0 1.619120 4.621713 9.947166 38 1 0 1.191499 5.359512 11.987037 39 1 0 0.562438 6.197424 14.202306 40 1 0 0.636546 10.235981 12.710079 41 1 0 1.268508 9.385575 10.469769 42 1 0 4.668008 8.597197 4.970527 43 1 0 4.998723 6.932098 5.515094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060585 0.000000 3 F 5.655957 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799152 4.441004 4.571679 0.966543 0.000000 6 N 6.810125 5.668608 5.611156 4.194176 4.765850 7 N 6.490663 5.410741 3.612732 4.005721 4.648600 8 N 5.286459 5.479113 3.704663 2.858755 3.632376 9 N 2.601600 7.617726 4.740276 4.200511 4.263271 10 N 9.340380 14.577828 11.584306 11.709327 11.636438 11 C 7.241166 5.501705 4.854555 4.595958 5.169855 12 C 5.540857 5.628303 4.973944 3.035177 3.737536 13 C 4.252018 5.830476 2.983209 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525928 3.617724 2.362279 2.463943 2.523163 16 C 5.027897 2.346032 3.632018 2.790918 2.478401 17 C 6.311513 1.347095 4.089987 4.177307 3.810500 18 C 7.048915 2.372398 3.624307 5.064249 4.818958 19 C 6.719471 3.629464 2.369356 4.898544 4.852066 20 C 5.545597 4.066800 1.373748 3.767673 3.882453 21 C 2.805889 5.803025 2.867074 2.393048 2.697843 22 C 1.769250 6.642355 4.177082 2.860972 2.989476 23 C 1.680796 8.372709 6.592481 4.418931 4.366413 24 C 2.560247 8.511920 6.059135 4.890758 4.877704 25 C 3.989369 9.735092 7.067091 6.350120 6.313189 26 C 4.673012 10.798688 8.420032 7.290134 7.217868 27 C 6.051740 11.974358 9.437327 8.631268 8.551701 28 C 6.758032 12.190187 9.294651 9.125738 9.065015 29 C 6.313458 11.265785 8.093148 8.402046 8.371052 30 C 5.006630 10.011866 6.888739 7.019509 7.004830 31 C 8.181779 13.498048 10.540467 10.550434 10.482268 32 H 8.287139 5.793922 5.429761 5.613584 6.125568 33 H 4.975823 6.014506 5.567979 2.730962 3.430478 34 H 4.736784 2.554546 4.532844 2.450271 1.971208 35 H 8.040345 2.585040 4.539365 6.106359 5.797706 36 H 3.755778 6.091033 2.197067 3.374685 3.660620 37 H 2.414052 9.141357 7.660416 5.190175 5.092491 38 H 4.382150 10.827221 8.803136 7.130238 7.041969 39 H 6.736117 12.823526 10.462719 9.411526 9.314571 40 H 7.149984 11.630221 8.229004 9.037237 9.019680 41 H 4.964121 9.353786 5.950226 6.595797 6.614335 42 H 4.915198 6.231103 2.318998 3.301506 4.064215 43 H 3.896498 6.723829 3.876966 2.525770 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001860 6.929331 6.025310 0.000000 10 N 15.551503 14.356901 13.522660 7.599435 0.000000 11 C 1.358385 1.319931 2.080016 8.005459 15.516459 12 C 1.320126 2.205802 1.345761 6.786727 14.303357 13 C 3.592297 2.430310 1.440389 4.667911 12.103740 14 C 4.337843 3.386832 2.477406 3.778009 11.369504 15 C 4.484949 3.304167 2.947598 4.639541 12.053977 16 C 4.470683 3.855129 3.565059 5.563292 12.892775 17 C 5.183196 4.477020 4.553468 6.595843 13.670295 18 C 5.880340 4.692810 5.039058 6.838377 13.650717 19 C 5.869874 4.233079 4.612009 6.140407 12.897836 20 C 5.192194 3.495019 3.581942 5.041726 12.115806 21 C 5.764428 4.599137 3.765501 2.377520 9.926265 22 C 6.732098 5.833492 4.842473 1.342015 8.896677 23 C 8.440694 7.954823 6.795594 2.303909 7.769471 24 C 8.856849 8.010776 6.990419 1.335829 6.853889 25 C 10.279977 9.321073 8.355252 2.435633 5.383617 26 C 11.269808 10.483349 9.437173 3.713669 4.829004 27 C 12.590118 11.707285 10.705894 4.855388 3.506361 28 C 13.001998 11.894176 11.008794 5.056401 2.591694 29 C 12.161585 10.889676 10.103465 4.214292 3.507998 30 C 10.792310 9.567182 8.752185 2.829925 4.828909 31 C 14.406518 13.246622 12.391556 6.454446 1.162050 32 H 2.151231 2.099171 3.122429 8.955267 16.433987 33 H 2.151099 3.232173 2.132615 6.573989 13.991218 34 H 4.291989 4.220808 3.696807 5.770750 13.118142 35 H 6.711776 5.591358 6.048737 7.763083 14.319433 36 H 6.271075 4.752660 4.175271 2.554824 9.726327 37 H 9.155221 8.850613 7.639336 3.340613 7.706689 38 H 11.112734 10.540605 9.409524 4.073009 5.627611 39 H 13.384537 12.610538 11.561285 5.818397 3.488867 40 H 12.663832 11.238468 10.557789 4.853405 3.490798 41 H 10.203333 8.824281 8.115007 2.468967 5.647608 42 H 4.204853 2.496856 2.051497 4.771782 11.977934 43 H 3.976945 3.229458 2.076828 4.558869 11.818901 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257511 1.548347 0.000000 15 C 4.177892 3.769863 2.560141 1.561567 0.000000 16 C 4.344739 3.973157 3.596004 2.563570 1.398167 17 C 4.845686 4.977283 4.736176 3.831991 2.395749 18 C 5.237581 5.728980 5.113321 4.359612 2.798073 19 C 5.075623 5.575953 4.447021 3.867067 2.435271 20 C 4.529584 4.650715 3.164233 2.587572 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424128 22 C 6.825068 5.510220 3.564095 2.565697 3.609121 23 C 8.803745 7.155584 5.615335 4.720236 5.829924 24 C 9.012405 7.591645 5.669807 4.785901 5.750672 25 C 10.377498 9.017241 6.990709 6.156732 7.027675 26 C 11.481357 9.980418 8.107620 7.287128 8.231573 27 C 12.749045 11.304281 9.344455 8.548166 9.429189 28 C 13.017465 11.747247 9.604995 8.834261 9.585796 29 C 12.061739 10.948362 8.689270 7.934575 8.580559 30 C 10.717785 9.578395 7.347667 6.561146 7.249819 31 C 14.391943 13.155544 10.978051 10.229297 10.940303 32 H 1.081787 3.132148 4.452946 5.275242 4.931291 33 H 3.148279 1.080315 2.845310 3.366101 4.164409 34 H 4.495550 3.750865 3.838003 2.795638 2.181881 35 H 6.026129 6.686829 6.188926 5.445016 3.883761 36 H 5.947974 5.246297 2.895053 2.195119 2.667064 37 H 9.627056 7.870246 6.525525 5.665561 6.792370 38 H 11.451145 9.812797 8.150140 7.331388 8.366524 39 H 13.614301 12.086466 10.224077 9.433937 10.358434 40 H 12.455959 11.492153 9.143861 8.431387 8.956570 41 H 10.017138 9.040444 6.715092 5.953644 6.519446 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765267 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541369 4.670017 4.969598 4.268683 2.993035 22 C 4.481454 5.647086 6.067351 5.479535 4.284593 23 C 6.415117 7.602550 8.202267 7.777998 6.647905 24 C 6.527349 7.605158 7.972856 7.379794 6.293839 25 C 7.833019 8.820696 9.069348 8.415758 7.410301 26 C 8.945484 9.968885 10.312515 9.731065 8.717362 27 C 10.172263 11.132119 11.385230 10.759603 9.804026 28 C 10.416545 11.275377 11.357614 10.635999 9.763143 29 C 9.485404 10.280704 10.247310 9.451899 8.621110 30 C 8.160713 9.013749 9.047711 8.270400 7.369637 31 C 11.776416 12.586919 12.608347 11.867108 11.047785 32 H 5.000566 5.242013 5.486611 5.394493 5.087168 33 H 4.300761 5.449138 6.348503 6.246999 5.236285 34 H 1.083692 2.130000 3.399084 3.891889 3.398427 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942035 4.849404 4.837374 3.896540 2.686669 37 H 7.272502 8.466171 9.145149 8.792219 7.676627 38 H 8.983696 10.075519 10.557763 10.066833 9.009457 39 H 11.049061 12.032655 12.346952 11.765473 10.798823 40 H 9.907608 10.605629 10.431883 9.570212 8.831497 41 H 7.503997 8.289234 8.208424 7.354859 6.493241 42 H 4.066163 5.018123 5.097426 4.181101 2.926800 43 H 4.458999 5.692746 6.155122 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524176 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556027 1.470536 0.000000 26 C 6.019876 4.726651 3.019100 2.506587 1.400873 27 C 7.218998 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216953 4.262233 2.791924 29 C 6.472038 5.549028 4.971952 3.755124 2.420680 30 C 5.105839 4.165287 3.797464 2.476987 1.401704 31 C 8.794152 7.743634 6.621200 5.691853 4.221568 32 H 6.597226 7.805574 9.842317 10.005829 11.351619 33 H 4.647158 5.271565 6.603288 7.213139 8.658111 34 H 3.873559 4.588294 6.223326 6.566660 7.935336 35 H 6.005837 7.061405 9.143246 8.881420 9.916256 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240862 2.943646 38 H 6.202560 4.841421 2.712798 2.746679 2.167458 39 H 8.153575 6.872705 5.057052 4.651568 3.403768 40 H 6.954630 6.192110 5.917926 4.623381 3.405000 41 H 4.477433 3.778540 4.072691 2.667574 2.149547 42 H 2.693317 3.888086 6.087816 5.899813 7.096060 43 H 2.770720 3.486276 5.205701 5.384660 6.699885 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418012 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487129 13.738622 13.958709 12.959216 11.629326 33 H 9.507013 10.858719 11.417703 10.729379 9.360745 34 H 8.931397 10.213078 10.598273 9.781504 8.437786 35 H 11.154238 12.180934 12.101105 10.975340 9.830807 36 H 6.252446 7.325326 7.314281 6.223408 4.923609 37 H 2.884835 4.218145 5.266990 5.308241 4.319976 38 H 1.084423 2.128841 3.384369 3.876482 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158886 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300050 9.451102 9.560144 8.541029 7.253101 43 H 7.708975 8.959711 9.316924 8.507564 7.182064 31 32 33 34 35 31 C 0.000000 32 H 15.319405 0.000000 33 H 12.836405 4.164470 0.000000 34 H 11.984559 5.223730 3.852472 0.000000 35 H 13.308222 6.126482 7.329370 4.260448 0.000000 36 H 8.632009 6.781994 5.425805 4.510809 5.821530 37 H 6.598426 10.681209 7.211795 6.970718 10.070335 38 H 4.576423 12.486624 9.235779 8.839527 11.427206 39 H 2.672291 14.623047 11.574824 11.020922 13.143118 40 H 2.674147 13.303364 11.360108 10.304227 11.102499 41 H 4.593617 10.882877 8.934940 7.896143 8.979059 42 H 10.883987 4.586867 3.829268 4.541594 6.136188 43 H 10.691786 5.131900 2.758224 4.519610 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607664 2.210946 0.000000 39 H 8.326285 4.658934 2.450557 0.000000 40 H 6.548038 6.333968 4.960918 4.306063 0.000000 41 H 4.115056 4.805250 4.303163 4.959302 2.478216 42 H 2.668474 7.061666 8.473496 10.384621 8.879131 43 H 3.314865 6.033479 7.671639 9.782027 9.039472 41 42 43 41 H 0.000000 42 H 6.513049 0.000000 43 H 6.669548 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167517 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6476870624 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.000064 -0.000037 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3189 1088. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2988 859. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000153 0.000000056 0.000000195 2 9 -0.000001515 -0.000000395 0.000000717 3 9 -0.000000485 -0.000000190 -0.000000418 4 8 -0.000000539 -0.000000209 -0.000000052 5 1 -0.000000594 -0.000000151 0.000000277 6 7 -0.000001498 -0.000000539 -0.000000733 7 7 -0.000001241 -0.000000474 -0.000000828 8 7 -0.000000945 -0.000000369 -0.000000692 9 7 0.000000530 0.000000172 0.000000035 10 7 0.000002586 0.000000827 0.000000488 11 6 -0.000001536 -0.000000516 -0.000000813 12 6 -0.000001176 -0.000000388 -0.000000616 13 6 -0.000000621 -0.000000248 -0.000000623 14 6 -0.000000480 -0.000000086 -0.000000194 15 6 -0.000000738 -0.000000312 0.000000060 16 6 -0.000001048 -0.000000268 0.000000260 17 6 -0.000001293 -0.000000338 0.000000430 18 6 -0.000001214 -0.000000362 0.000000331 19 6 -0.000000996 -0.000000312 0.000000030 20 6 -0.000000817 -0.000000216 -0.000000163 21 6 -0.000000136 -0.000000084 -0.000000173 22 6 0.000000191 0.000000100 0.000000095 23 6 0.000000616 0.000000225 0.000000277 24 6 0.000000723 0.000000237 0.000000244 25 6 0.000001179 0.000000397 0.000000277 26 6 0.000001447 0.000000462 0.000000370 27 6 0.000001804 0.000000596 0.000000471 28 6 0.000001909 0.000000589 0.000000362 29 6 0.000001615 0.000000542 0.000000246 30 6 0.000001267 0.000000374 0.000000166 31 6 0.000002227 0.000000769 0.000000533 32 1 -0.000001789 -0.000000638 -0.000000921 33 1 -0.000001028 -0.000000369 -0.000000509 34 1 -0.000001078 -0.000000295 0.000000402 35 1 -0.000001428 -0.000000397 0.000000484 36 1 -0.000000059 -0.000000022 -0.000000233 37 1 0.000000785 0.000000277 0.000000426 38 1 0.000001393 0.000000445 0.000000440 39 1 0.000002013 0.000000663 0.000000575 40 1 0.000001686 0.000000544 0.000000206 41 1 0.000001038 0.000000327 0.000000092 42 1 -0.000000494 -0.000000226 -0.000000784 43 1 -0.000000413 -0.000000201 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002586 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000019 Search for a local minimum. Step number 111 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 111 DE= 2.73D-11 DEPred=-6.19D-12 R=-4.41D+00 Trust test=-4.41D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00062 0.00269 0.00384 0.00508 0.00670 Eigenvalues --- 0.01157 0.01501 0.01579 0.01714 0.01804 Eigenvalues --- 0.01815 0.01852 0.01977 0.02074 0.02079 Eigenvalues --- 0.02112 0.02134 0.02139 0.02148 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02349 Eigenvalues --- 0.02383 0.02431 0.02492 0.02511 0.02561 Eigenvalues --- 0.02773 0.03842 0.04757 0.04957 0.05501 Eigenvalues --- 0.05749 0.06135 0.06759 0.07056 0.07406 Eigenvalues --- 0.07638 0.08540 0.09349 0.11491 0.12737 Eigenvalues --- 0.15025 0.15341 0.15776 0.15869 0.15992 Eigenvalues --- 0.16000 0.16006 0.16036 0.16078 0.16132 Eigenvalues --- 0.16187 0.16289 0.19061 0.21079 0.22083 Eigenvalues --- 0.22715 0.22991 0.23348 0.23692 0.23847 Eigenvalues --- 0.23867 0.24137 0.24259 0.24814 0.25017 Eigenvalues --- 0.25164 0.25649 0.25889 0.26584 0.26876 Eigenvalues --- 0.27623 0.28819 0.32252 0.33736 0.34348 Eigenvalues --- 0.34526 0.34682 0.34991 0.35250 0.35358 Eigenvalues --- 0.35368 0.35389 0.35451 0.35544 0.35831 Eigenvalues --- 0.35900 0.35934 0.36270 0.36559 0.40127 Eigenvalues --- 0.40615 0.40884 0.41233 0.42061 0.42538 Eigenvalues --- 0.43408 0.44373 0.44917 0.45717 0.45985 Eigenvalues --- 0.46684 0.46830 0.47106 0.47944 0.49078 Eigenvalues --- 0.50189 0.50892 0.51681 0.52512 0.52577 Eigenvalues --- 0.53635 0.54578 0.55047 0.55882 0.57359 Eigenvalues --- 0.60148 0.66883 1.26746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-5.24686965D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.16679758D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 -0.00000 0.00000 -0.00000 -0.00000 2.25318 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 -0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 -0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 -0.00000 0.00000 0.00000 0.00000 1.84598 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 -0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07060 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 -0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 -0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 -0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 -0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 -0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00001 -0.00001 3.13751 D5 -2.86446 -0.00000 0.00000 -0.00001 -0.00001 -2.86447 D6 -0.76025 0.00000 0.00000 -0.00001 -0.00001 -0.76026 D7 1.31340 -0.00000 0.00000 -0.00000 -0.00000 1.31340 D8 0.00213 0.00000 0.00000 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0.00912 D27 -3.08017 0.00000 0.00000 0.00001 0.00001 -3.08017 D28 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D29 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D30 1.14861 -0.00000 0.00000 -0.00000 -0.00000 1.14861 D31 -0.97064 -0.00000 0.00000 -0.00000 -0.00000 -0.97064 D32 -3.01504 -0.00000 0.00000 -0.00001 -0.00001 -3.01505 D33 -3.04476 0.00000 0.00000 -0.00000 -0.00000 -3.04476 D34 1.11917 -0.00000 0.00000 -0.00000 -0.00000 1.11917 D35 -0.92523 0.00000 0.00000 -0.00000 -0.00000 -0.92524 D36 -0.95396 -0.00000 0.00000 -0.00000 -0.00000 -0.95396 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16557 0.00000 0.00000 -0.00000 -0.00000 1.16557 D39 -0.04179 0.00000 0.00000 -0.00000 -0.00000 -0.04179 D40 -3.12766 0.00000 0.00000 -0.00000 -0.00000 -3.12766 D41 2.00511 -0.00000 0.00000 -0.00001 -0.00001 2.00511 D42 -1.08076 -0.00000 0.00000 -0.00001 -0.00001 -1.08076 D43 -2.17968 -0.00000 0.00000 -0.00001 -0.00001 -2.17969 D44 1.01763 -0.00000 0.00000 -0.00001 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-3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 0.00000 0.00000 -0.00000 -0.00000 0.08437 D66 -3.00578 0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 -0.00000 0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00001 -0.00001 0.08269 D72 -3.11814 -0.00000 0.00000 -0.00001 -0.00001 -3.11816 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 -0.00001 -0.00001 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 0.00000 0.00000 0.00000 0.00000 3.13500 D77 -3.13213 -0.00000 0.00000 0.00001 0.00001 -3.13212 D78 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00026 D79 -3.09287 0.00000 0.00000 0.00007 0.00007 -3.09280 D80 0.04953 0.00000 0.00000 0.00007 0.00007 0.04960 D81 0.05899 0.00000 0.00000 0.00007 0.00007 0.05907 D82 -3.08179 0.00000 0.00000 0.00007 0.00007 -3.08172 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13673 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-7.229912D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200596 5.357297 7.722655 2 9 0 -0.349907 7.417959 1.469594 3 9 0 2.952299 10.149497 4.814117 4 8 0 2.729731 5.925649 5.047758 5 1 0 1.785120 5.732439 4.980045 6 7 0 5.158141 6.088274 1.631989 7 7 0 4.906022 8.150109 2.525593 8 7 0 4.745841 7.199216 3.471117 9 7 0 1.882669 7.727846 8.746253 10 7 0 -0.105219 9.146643 15.942554 11 6 0 5.151706 7.433656 1.444598 12 6 0 4.894487 5.980064 2.920985 13 6 0 4.414067 7.548999 4.828430 14 6 0 2.914211 7.317104 5.135080 15 6 0 2.014234 8.094534 4.123085 16 6 0 1.193727 7.391117 3.236043 17 6 0 0.433839 8.105588 2.322573 18 6 0 0.417239 9.501111 2.306395 19 6 0 1.256604 10.199067 3.160027 20 6 0 2.045121 9.486326 4.023916 21 6 0 2.562523 7.842270 6.470884 22 6 0 2.206044 7.121809 7.593364 23 6 0 1.769407 5.504774 9.340494 24 6 0 1.643077 6.851461 9.725531 25 6 0 1.270719 7.321067 11.068399 26 6 0 1.070126 6.427766 12.128692 27 6 0 0.716175 6.893108 13.384926 28 6 0 0.558544 8.268830 13.596122 29 6 0 0.758838 9.171481 12.542725 30 6 0 1.112039 8.695793 11.291385 31 6 0 0.192539 8.752919 14.890566 32 1 0 5.339644 7.900374 0.486936 33 1 0 4.803686 5.067488 3.491984 34 1 0 1.168352 6.308369 3.198585 35 1 0 -0.298566 9.996213 1.649592 36 1 0 2.576509 8.920321 6.595970 37 1 0 1.619093 4.621717 9.947162 38 1 0 1.191651 5.359521 11.987070 39 1 0 0.562601 6.197425 14.202347 40 1 0 0.636417 10.235965 12.710060 41 1 0 1.268364 9.385566 10.469743 42 1 0 4.667999 8.597183 4.970540 43 1 0 4.998694 6.932083 5.515112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060606 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441011 4.571678 0.966543 0.000000 6 N 6.810112 5.668600 5.611168 4.194175 4.765855 7 N 6.490653 5.410727 3.612745 4.005718 4.648601 8 N 5.286447 5.479105 3.704673 2.858753 3.632378 9 N 2.601601 7.617755 4.740274 4.200511 4.263272 10 N 9.340378 14.577887 11.584311 11.709327 11.636442 11 C 7.241155 5.501692 4.854569 4.595956 5.169857 12 C 5.540842 5.628299 4.973954 3.035176 3.737541 13 C 4.252006 5.830472 2.983213 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525936 3.617725 2.362279 2.463943 2.523166 16 C 5.027912 2.346032 3.632018 2.790917 2.478407 17 C 6.311531 1.347095 4.089987 4.177306 3.810506 18 C 7.048931 2.372398 3.624307 5.064249 4.818962 19 C 6.719481 3.629464 2.369356 4.898543 4.852068 20 C 5.545603 4.066800 1.373748 3.767672 3.882454 21 C 2.805888 5.803033 2.867072 2.393048 2.697841 22 C 1.769251 6.642375 4.177081 2.860971 2.989476 23 C 1.680796 8.372743 6.592479 4.418930 4.366417 24 C 2.560246 8.511956 6.059133 4.890757 4.877707 25 C 3.989368 9.735135 7.067090 6.350120 6.313193 26 C 4.673010 10.798765 8.420027 7.290133 7.217884 27 C 6.051738 11.974437 9.437325 8.631267 8.551715 28 C 6.758030 12.190240 9.294654 9.125738 9.065019 29 C 6.313457 11.265806 8.093156 8.402046 8.371045 30 C 5.006630 10.011879 6.888746 7.019509 7.004822 31 C 8.181777 13.498105 10.540471 10.550434 10.482273 32 H 8.287129 5.793905 5.429776 5.613580 6.125571 33 H 4.975806 6.014507 5.567987 2.730963 3.430484 34 H 4.736800 2.554547 4.532843 2.450269 1.971217 35 H 8.040364 2.585040 4.539366 6.106358 5.797710 36 H 3.755778 6.091037 2.197064 3.374685 3.660616 37 H 2.414053 9.141394 7.660414 5.190175 5.092496 38 H 4.382147 10.827320 8.803125 7.130235 7.041994 39 H 6.736115 12.823625 10.462714 9.411525 9.314592 40 H 7.149983 11.630222 8.229016 9.037237 9.019668 41 H 4.964121 9.353767 5.950238 6.595797 6.614315 42 H 4.915189 6.231098 2.319003 3.301506 4.064215 43 H 3.896479 6.723825 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001854 6.929327 6.025302 0.000000 10 N 15.551491 14.356896 13.522648 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005455 15.516453 12 C 1.320126 2.205802 1.345761 6.786718 14.303341 13 C 3.592297 2.430310 1.440389 4.667901 12.103726 14 C 4.337844 3.386832 2.477406 3.778010 11.369506 15 C 4.484952 3.304165 2.947598 4.639553 12.053998 16 C 4.470679 3.855119 3.565053 5.563312 12.892811 17 C 5.183193 4.477010 4.553463 6.595867 13.670343 18 C 5.880343 4.692806 5.039057 6.838401 13.650767 19 C 5.869881 4.233082 4.612012 6.140424 12.897874 20 C 5.192202 3.495024 3.581947 5.041737 12.115828 21 C 5.764429 4.599138 3.765501 2.377520 9.926267 22 C 6.732092 5.833488 4.842467 1.342015 8.896678 23 C 8.440678 7.954811 6.795578 2.303909 7.769468 24 C 8.856836 8.010767 6.990406 1.335829 6.853888 25 C 10.279964 9.321065 8.355239 2.435634 5.383617 26 C 11.269778 10.483323 9.437141 3.713667 4.829004 27 C 12.590090 11.707262 10.705865 4.855387 3.506361 28 C 13.001985 11.894170 11.008782 5.056402 2.591694 29 C 12.161587 10.889686 10.103470 4.214295 3.507998 30 C 10.792314 9.567193 8.752192 2.829928 4.828909 31 C 14.406505 13.246616 12.391544 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433985 33 H 2.151099 3.232173 2.132615 6.573978 13.991195 34 H 4.291979 4.220793 3.696797 5.770769 13.118176 35 H 6.711777 5.591352 6.048735 7.763110 14.319495 36 H 6.271079 4.752665 4.175274 2.554825 9.726331 37 H 9.155204 8.850601 7.639320 3.340612 7.706682 38 H 11.112688 10.540563 9.409475 4.073004 5.627613 39 H 13.384499 12.610505 11.561245 5.818395 3.488867 40 H 12.663846 11.238491 10.557807 4.853409 3.490797 41 H 10.203352 8.824308 8.115032 2.468973 5.647608 42 H 4.204853 2.496856 2.051497 4.771774 11.977922 43 H 3.976944 3.229458 2.076828 4.558851 11.818873 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177892 3.769866 2.560141 1.561567 0.000000 16 C 4.344730 3.973155 3.596000 2.563569 1.398167 17 C 4.845678 4.977282 4.736172 3.831991 2.395750 18 C 5.237580 5.728983 5.113320 4.359612 2.798074 19 C 5.075629 5.575959 4.447021 3.867067 2.435270 20 C 4.529591 4.650722 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424132 22 C 6.825064 5.510212 3.564087 2.565697 3.609130 23 C 8.803732 7.155566 5.615319 4.720235 5.829936 24 C 9.012395 7.591630 5.669792 4.785900 5.750686 25 C 10.377489 9.017225 6.990694 6.156732 7.027691 26 C 11.481331 9.980383 8.107585 7.287124 8.231597 27 C 12.749022 11.304248 9.344423 8.548163 9.429214 28 C 13.017457 11.747230 9.604981 8.834262 9.585815 29 C 12.061747 10.948362 8.689275 7.934579 8.580569 30 C 10.717794 9.578398 7.347675 6.561151 7.249827 31 C 14.391936 13.155528 10.978037 10.229299 10.940323 32 H 1.081787 3.132148 4.452946 5.275242 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164413 34 H 4.495536 3.750857 3.837997 2.795636 2.181880 35 H 6.026125 6.686831 6.188924 5.445016 3.883761 36 H 5.947978 5.246299 2.895055 2.195119 2.667065 37 H 9.627042 7.870227 6.525510 5.665560 6.792383 38 H 11.451104 9.812746 8.150087 7.331379 8.366553 39 H 13.614268 12.086423 10.224034 9.433932 10.358464 40 H 12.455979 11.492165 9.143879 8.431395 8.956575 41 H 10.017162 9.040463 6.715121 5.953652 6.519444 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104153 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541375 4.670023 4.969604 4.268687 2.993038 22 C 4.481468 5.647103 6.067367 5.479546 4.284599 23 C 6.415140 7.602578 8.202293 7.778015 6.647915 24 C 6.527373 7.605188 7.972885 7.379815 6.293851 25 C 7.833047 8.820732 9.069384 8.415784 7.410316 26 C 8.945531 9.968948 10.312576 9.731106 8.717384 27 C 10.172311 11.132183 11.385293 10.759646 9.804050 28 C 10.416577 11.275421 11.357659 10.636032 9.763162 29 C 9.485418 10.280723 10.247332 9.451916 8.621123 30 C 8.160722 9.013761 9.047725 8.270412 7.369647 31 C 11.776450 12.586966 12.608395 11.867144 11.047806 32 H 5.000556 5.242003 5.486608 5.394499 5.087175 33 H 4.300763 5.449141 6.348508 6.247006 5.236292 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942038 4.849407 4.837377 3.896542 2.686670 37 H 7.272526 8.466200 9.145177 8.792237 7.676637 38 H 8.983756 10.075598 10.557839 10.066882 9.009481 39 H 11.049119 12.032734 12.347029 11.765526 10.798851 40 H 9.907611 10.605632 10.431888 9.570220 8.831506 41 H 7.503986 8.289219 8.208411 7.354853 6.493242 42 H 4.066159 5.018118 5.097423 4.181101 2.926800 43 H 4.458996 5.692743 6.155120 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019872 4.726648 3.019098 2.506586 1.400873 27 C 7.218996 5.984498 4.403885 3.775190 2.420118 28 C 7.413967 6.329536 5.216950 4.262233 2.791923 29 C 6.472043 5.549030 4.971949 3.755124 2.420680 30 C 5.105844 4.165289 3.797461 2.476987 1.401704 31 C 8.794154 7.743634 6.621197 5.691853 4.221567 32 H 6.597227 7.805571 9.842306 10.005821 11.351612 33 H 4.647157 5.271555 6.603267 7.213120 8.658090 34 H 3.873564 4.588308 6.223349 6.566683 7.935364 35 H 6.005844 7.061423 9.143277 8.881455 9.916299 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202552 4.841416 2.712797 2.746677 2.167458 39 H 8.153571 6.872703 5.057050 4.651567 3.403768 40 H 6.954638 6.192114 5.917923 4.623381 3.405000 41 H 4.477442 3.778544 4.072689 2.667574 2.149546 42 H 2.693317 3.888079 6.087802 5.899800 7.096046 43 H 2.770716 3.486262 5.205675 5.384634 6.699858 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487107 13.738603 13.958705 12.959227 11.629336 33 H 9.506973 10.858680 11.417681 10.729374 9.360743 34 H 8.931445 10.213125 10.598304 9.781516 8.437794 35 H 11.154312 12.181012 12.101160 10.975366 9.830823 36 H 6.252442 7.325324 7.314284 6.223416 4.923617 37 H 2.884832 4.218140 5.266984 5.308234 4.319970 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300012 9.451068 9.560132 8.541039 7.253114 43 H 7.708918 8.959658 9.316896 8.507563 7.182067 31 32 33 34 35 31 C 0.000000 32 H 15.319402 0.000000 33 H 12.836383 4.164470 0.000000 34 H 11.984592 5.223715 3.852469 0.000000 35 H 13.308282 6.126477 7.329374 4.260449 0.000000 36 H 8.632013 6.781999 5.425806 4.510812 5.821534 37 H 6.598419 10.681197 7.211772 6.970742 10.070367 38 H 4.576424 12.486588 9.235722 8.839589 11.427298 39 H 2.672291 14.623019 11.574775 11.020980 13.143214 40 H 2.674147 13.303387 11.360115 10.304228 11.102506 41 H 4.593617 10.882902 8.934955 7.896130 8.979044 42 H 10.883975 4.586868 3.829267 4.541588 6.136184 43 H 10.691758 5.131900 2.758222 4.519605 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607654 2.210947 0.000000 39 H 8.326281 4.658930 2.450558 0.000000 40 H 6.548051 6.333960 4.960918 4.306063 0.000000 41 H 4.115071 4.805243 4.303163 4.959302 2.478216 42 H 2.668478 7.061652 8.473438 10.384575 8.879157 43 H 3.314865 6.033453 7.671556 9.781957 9.039490 41 42 43 41 H 0.000000 42 H 6.513087 0.000000 43 H 6.669581 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167524 0.0585082 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6472337043 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000071 0.000040 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2448 2226. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000207 0.000000079 0.000000143 2 9 -0.000001527 -0.000000401 0.000000718 3 9 -0.000000558 -0.000000244 -0.000000481 4 8 -0.000000554 -0.000000159 -0.000000005 5 1 -0.000000607 -0.000000150 0.000000256 6 7 -0.000001496 -0.000000500 -0.000000674 7 7 -0.000001197 -0.000000371 -0.000000860 8 7 -0.000000969 -0.000000382 -0.000000703 9 7 0.000000518 0.000000172 0.000000079 10 7 0.000002580 0.000000829 0.000000488 11 6 -0.000001571 -0.000000578 -0.000000814 12 6 -0.000001177 -0.000000466 -0.000000652 13 6 -0.000000610 -0.000000231 -0.000000587 14 6 -0.000000499 -0.000000235 -0.000000204 15 6 -0.000000759 -0.000000191 0.000000025 16 6 -0.000001038 -0.000000320 0.000000286 17 6 -0.000001269 -0.000000320 0.000000442 18 6 -0.000001202 -0.000000294 0.000000364 19 6 -0.000000994 -0.000000444 0.000000028 20 6 -0.000000742 -0.000000140 -0.000000126 21 6 -0.000000103 -0.000000002 -0.000000193 22 6 0.000000142 0.000000014 0.000000028 23 6 0.000000640 0.000000219 0.000000295 24 6 0.000000807 0.000000253 0.000000275 25 6 0.000001137 0.000000390 0.000000250 26 6 0.000001425 0.000000494 0.000000394 27 6 0.000001799 0.000000546 0.000000446 28 6 0.000001907 0.000000609 0.000000358 29 6 0.000001639 0.000000535 0.000000232 30 6 0.000001263 0.000000371 0.000000201 31 6 0.000002238 0.000000759 0.000000531 32 1 -0.000001795 -0.000000630 -0.000000913 33 1 -0.000001025 -0.000000353 -0.000000530 34 1 -0.000001080 -0.000000305 0.000000377 35 1 -0.000001419 -0.000000387 0.000000490 36 1 -0.000000050 -0.000000028 -0.000000216 37 1 0.000000760 0.000000264 0.000000389 38 1 0.000001343 0.000000478 0.000000490 39 1 0.000002003 0.000000663 0.000000584 40 1 0.000001698 0.000000541 0.000000210 41 1 0.000001049 0.000000334 0.000000104 42 1 -0.000000520 -0.000000219 -0.000000792 43 1 -0.000000391 -0.000000201 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002580 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000021 Search for a local minimum. Step number 112 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 112 DE= -1.86D-11 DEPred=-7.23D-12 R= 2.58D+00 Trust test= 2.58D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00062 0.00273 0.00382 0.00509 0.00668 Eigenvalues --- 0.01160 0.01503 0.01578 0.01714 0.01802 Eigenvalues --- 0.01814 0.01859 0.01975 0.02074 0.02079 Eigenvalues --- 0.02112 0.02134 0.02139 0.02148 0.02182 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02352 Eigenvalues --- 0.02384 0.02431 0.02491 0.02511 0.02559 Eigenvalues --- 0.02779 0.03837 0.04758 0.04956 0.05501 Eigenvalues --- 0.05751 0.06138 0.06760 0.07071 0.07412 Eigenvalues --- 0.07635 0.08540 0.09348 0.11460 0.12729 Eigenvalues --- 0.15023 0.15335 0.15778 0.15870 0.15991 Eigenvalues --- 0.16000 0.16006 0.16035 0.16081 0.16132 Eigenvalues --- 0.16186 0.16278 0.19049 0.21093 0.22083 Eigenvalues --- 0.22720 0.22993 0.23342 0.23699 0.23831 Eigenvalues --- 0.23866 0.24140 0.24259 0.24820 0.25018 Eigenvalues --- 0.25159 0.25655 0.25890 0.26608 0.26867 Eigenvalues --- 0.27646 0.28814 0.32248 0.33746 0.34353 Eigenvalues --- 0.34502 0.34701 0.34991 0.35254 0.35358 Eigenvalues --- 0.35369 0.35392 0.35451 0.35546 0.35828 Eigenvalues --- 0.35901 0.35934 0.36242 0.36559 0.40116 Eigenvalues --- 0.40625 0.40925 0.41237 0.42062 0.42538 Eigenvalues --- 0.43416 0.44389 0.44946 0.45718 0.45959 Eigenvalues --- 0.46685 0.46829 0.47098 0.47933 0.49074 Eigenvalues --- 0.50184 0.50891 0.51693 0.52559 0.52589 Eigenvalues --- 0.53635 0.54577 0.55024 0.55878 0.57359 Eigenvalues --- 0.60151 0.66871 1.26759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-6.59652966D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48523 0.51477 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 -0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 -0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.65761 -0.00000 -0.00000 0.00000 -0.00000 2.65761 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 0.00000 2.49431 R11 2.54312 0.00000 -0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 0.00000 -0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 -0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 -0.00000 0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 0.00000 2.95093 R22 2.79261 0.00000 -0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 -0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 -0.00000 0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 0.00000 -0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.122929D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200614 5.357296 7.722659 2 9 0 -0.349923 7.417942 1.469620 3 9 0 2.952299 10.149495 4.814114 4 8 0 2.729750 5.925647 5.047760 5 1 0 1.785139 5.732431 4.980049 6 7 0 5.158139 6.088287 1.631976 7 7 0 4.906016 8.150120 2.525585 8 7 0 4.745845 7.199225 3.471108 9 7 0 1.882679 7.727843 8.746254 10 7 0 -0.105238 9.146651 15.942544 11 6 0 5.151697 7.433669 1.444587 12 6 0 4.894493 5.980074 2.920974 13 6 0 4.414077 7.549005 4.828423 14 6 0 2.914223 7.317102 5.135082 15 6 0 2.014236 8.094528 4.123092 16 6 0 1.193724 7.391107 3.236057 17 6 0 0.433827 8.105575 2.322591 18 6 0 0.417221 9.501097 2.306413 19 6 0 1.256591 10.199057 3.160038 20 6 0 2.045118 9.486319 4.023921 21 6 0 2.562537 7.842267 6.470886 22 6 0 2.206058 7.121807 7.593366 23 6 0 1.769418 5.504772 9.340496 24 6 0 1.643085 6.851459 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070081 6.427765 12.128680 27 6 0 0.716125 6.893108 13.384913 28 6 0 0.558534 8.268834 13.596116 29 6 0 0.758874 9.171486 12.542729 30 6 0 1.112079 8.695796 11.291391 31 6 0 0.192525 8.752925 14.890557 32 1 0 5.339627 7.900389 0.486925 33 1 0 4.803698 5.067497 3.491973 34 1 0 1.168353 6.308359 3.198600 35 1 0 -0.298591 9.996196 1.649616 36 1 0 2.576522 8.920319 6.595972 37 1 0 1.619107 4.621715 9.947164 38 1 0 1.191572 5.359516 11.987053 39 1 0 0.562516 6.197424 14.202325 40 1 0 0.636483 10.235973 12.710069 41 1 0 1.268438 9.385571 10.469756 42 1 0 4.668005 8.597190 4.970533 43 1 0 4.998710 6.932090 5.515102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060595 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799153 4.441007 4.571679 0.966543 0.000000 6 N 6.810119 5.668605 5.611162 4.194175 4.765852 7 N 6.490658 5.410734 3.612737 4.005719 4.648600 8 N 5.286453 5.479110 3.704668 2.858754 3.632377 9 N 2.601601 7.617739 4.740275 4.200511 4.263271 10 N 9.340379 14.577855 11.584308 11.709327 11.636440 11 C 7.241160 5.501699 4.854561 4.595956 5.169856 12 C 5.540850 5.628303 4.973949 3.035177 3.737539 13 C 4.252012 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525932 3.617725 2.362279 2.463943 2.523165 16 C 5.027904 2.346032 3.632018 2.790917 2.478404 17 C 6.311521 1.347095 4.089987 4.177307 3.810503 18 C 7.048922 2.372398 3.624307 5.064249 4.818959 19 C 6.719475 3.629463 2.369356 4.898543 4.852066 20 C 5.545600 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803028 2.867073 2.393048 2.697842 22 C 1.769250 6.642364 4.177082 2.860972 2.989475 23 C 1.680796 8.372725 6.592480 4.418931 4.366414 24 C 2.560247 8.511936 6.059134 4.890758 4.877705 25 C 3.989369 9.735111 7.067091 6.350120 6.313190 26 C 4.673011 10.798724 8.420030 7.290134 7.217876 27 C 6.051739 11.974394 9.437326 8.631267 8.551708 28 C 6.758031 12.190211 9.294652 9.125738 9.065016 29 C 6.313457 11.265793 8.093152 8.402046 8.371048 30 C 5.006630 10.011871 6.888742 7.019509 7.004826 31 C 8.181778 13.498074 10.540469 10.550434 10.482270 32 H 8.287134 5.793913 5.429768 5.613581 6.125569 33 H 4.975815 6.014509 5.567983 2.730963 3.430482 34 H 4.736792 2.554546 4.532843 2.450270 1.971213 35 H 8.040353 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091034 2.197066 3.374685 3.660618 37 H 2.414053 9.141374 7.660415 5.190175 5.092493 38 H 4.382149 10.827268 8.803131 7.130237 7.041981 39 H 6.736116 12.823572 10.462717 9.411526 9.314581 40 H 7.149984 11.630220 8.229010 9.037237 9.019674 41 H 4.964121 9.353775 5.950232 6.595797 6.614325 42 H 4.915194 6.231101 2.319000 3.301506 4.064215 43 H 3.896489 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929329 6.025306 0.000000 10 N 15.551498 14.356899 13.522655 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516457 12 C 1.320126 2.205802 1.345761 6.786723 14.303350 13 C 3.592297 2.430310 1.440389 4.667906 12.103733 14 C 4.337844 3.386831 2.477406 3.778010 11.369505 15 C 4.484951 3.304165 2.947598 4.639546 12.053987 16 C 4.470682 3.855124 3.565057 5.563301 12.892791 17 C 5.183196 4.477015 4.553466 6.595854 13.670316 18 C 5.880343 4.692808 5.039059 6.838387 13.650739 19 C 5.869879 4.233081 4.612011 6.140414 12.897853 20 C 5.192198 3.495022 3.581945 5.041731 12.115816 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732095 5.833490 4.842470 1.342015 8.896677 23 C 8.440686 7.954817 6.795587 2.303909 7.769470 24 C 8.856843 8.010772 6.990413 1.335829 6.853889 25 C 10.279971 9.321069 8.355246 2.435633 5.383617 26 C 11.269794 10.483336 9.437158 3.713668 4.829004 27 C 12.590105 11.707274 10.705880 4.855388 3.506362 28 C 13.001992 11.894173 11.008789 5.056402 2.591694 29 C 12.161586 10.889681 10.103468 4.214293 3.507998 30 C 10.792312 9.567187 8.752188 2.829926 4.828909 31 C 14.406512 13.246619 12.391551 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573984 13.991208 34 H 4.291985 4.220800 3.696803 5.770759 13.118158 35 H 6.711779 5.591355 6.048737 7.763094 14.319460 36 H 6.271077 4.752662 4.175273 2.554825 9.726329 37 H 9.155213 8.850607 7.639329 3.340613 7.706686 38 H 11.112712 10.540585 9.409500 4.073007 5.627612 39 H 13.384519 12.610522 11.561266 5.818396 3.488867 40 H 12.663839 11.238479 10.557798 4.853407 3.490798 41 H 10.203343 8.824294 8.115019 2.468970 5.647608 42 H 4.204853 2.496856 2.051497 4.771778 11.977929 43 H 3.976944 3.229458 2.076828 4.558861 11.818888 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344735 3.973158 3.596002 2.563570 1.398167 17 C 4.845683 4.977284 4.736174 3.831991 2.395750 18 C 5.237581 5.728983 5.113321 4.359612 2.798074 19 C 5.075627 5.575957 4.447021 3.867067 2.435270 20 C 4.529588 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825066 5.510216 3.564092 2.565697 3.609125 23 C 8.803739 7.155576 5.615327 4.720236 5.829929 24 C 9.012400 7.591638 5.669800 4.785901 5.750678 25 C 10.377493 9.017233 6.990702 6.156732 7.027682 26 C 11.481344 9.980401 8.107604 7.287126 8.231584 27 C 12.749034 11.304265 9.344440 8.548165 9.429201 28 C 13.017461 11.747239 9.604988 8.834261 9.585804 29 C 12.061743 10.948362 8.689273 7.934577 8.580563 30 C 10.717790 9.578397 7.347671 6.561148 7.249822 31 C 14.391940 13.155537 10.978045 10.229298 10.940312 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495543 3.750862 3.838000 2.795637 2.181880 35 H 6.026128 6.686832 6.188926 5.445016 3.883761 36 H 5.947976 5.246298 2.895054 2.195119 2.667064 37 H 9.627050 7.870237 6.525518 5.665560 6.792376 38 H 11.451126 9.812773 8.150115 7.331383 8.366537 39 H 13.614285 12.086445 10.224056 9.433934 10.358448 40 H 12.455968 11.492159 9.143870 8.431391 8.956572 41 H 10.017150 9.040453 6.715106 5.953648 6.519444 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541372 4.670020 4.969601 4.268684 2.993036 22 C 4.481460 5.647093 6.067358 5.479539 4.284595 23 C 6.415128 7.602563 8.202278 7.778005 6.647909 24 C 6.527360 7.605171 7.972869 7.379803 6.293844 25 C 7.833032 8.820712 9.069364 8.415769 7.410307 26 C 8.945506 9.968914 10.312543 9.731083 8.717372 27 C 10.172285 11.132148 11.385258 10.759622 9.804037 28 C 10.416559 11.275397 11.357634 10.636013 9.763151 29 C 9.485410 10.280712 10.247318 9.451905 8.621116 30 C 8.160716 9.013754 9.047716 8.270404 7.369641 31 C 11.776432 12.586940 12.608368 11.867124 11.047794 32 H 5.000561 5.242008 5.486610 5.394497 5.087171 33 H 4.300764 5.449142 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896540 2.686669 37 H 7.272513 8.466184 9.145161 8.792226 7.676631 38 H 8.983724 10.075556 10.557798 10.066855 9.009468 39 H 11.049088 12.032692 12.346987 11.765497 10.798836 40 H 9.907608 10.605629 10.431883 9.570214 8.831501 41 H 7.503991 8.289226 8.208416 7.354854 6.493241 42 H 4.066161 5.018121 5.097425 4.181102 2.926800 43 H 4.458998 5.692745 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726650 3.019099 2.506586 1.400873 27 C 7.218997 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216952 4.262233 2.791924 29 C 6.472040 5.549029 4.971950 3.755124 2.420680 30 C 5.105841 4.165288 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842312 10.005825 11.351616 33 H 4.647158 5.271561 6.603279 7.213131 8.658101 34 H 3.873561 4.588300 6.223337 6.566671 7.935349 35 H 6.005840 7.061413 9.143260 8.881435 9.916274 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202556 4.841419 2.712797 2.746678 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954633 6.192112 5.917925 4.623381 3.405000 41 H 4.477437 3.778542 4.072690 2.667574 2.149547 42 H 2.693317 3.888083 6.087809 5.899807 7.096053 43 H 2.770718 3.486270 5.205689 5.384648 6.699872 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487118 13.738613 13.958707 12.959221 11.629331 33 H 9.506994 10.858701 11.417692 10.729377 9.360744 34 H 8.931420 10.213100 10.598287 9.781509 8.437789 35 H 11.154271 12.180969 12.101129 10.975350 9.830812 36 H 6.252444 7.325325 7.314283 6.223411 4.923613 37 H 2.884833 4.218143 5.266987 5.308237 4.319973 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300032 9.451086 9.560139 8.541035 7.253108 43 H 7.708948 8.959686 9.316911 8.507564 7.182066 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836395 4.164470 0.000000 34 H 11.984574 5.223722 3.852473 0.000000 35 H 13.308248 6.126481 7.329374 4.260448 0.000000 36 H 8.632011 6.781996 5.425806 4.510810 5.821531 37 H 6.598423 10.681203 7.211784 6.970729 10.070349 38 H 4.576424 12.486607 9.235752 8.839556 11.427248 39 H 2.672291 14.623033 11.574801 11.020949 13.143162 40 H 2.674147 13.303375 11.360112 10.304227 11.102499 41 H 4.593617 10.882889 8.934948 7.896136 8.979049 42 H 10.883982 4.586868 3.829267 4.541592 6.136187 43 H 10.691773 5.131900 2.758222 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607659 2.210947 0.000000 39 H 8.326283 4.658932 2.450558 0.000000 40 H 6.548044 6.333964 4.960918 4.306063 0.000000 41 H 4.115063 4.805247 4.303163 4.959302 2.478216 42 H 2.668476 7.061659 8.473468 10.384599 8.879144 43 H 3.314865 6.033467 7.671599 9.781994 9.039481 41 42 43 41 H 0.000000 42 H 6.513068 0.000000 43 H 6.669564 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167520 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474780783 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000036 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 968 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3218 1007. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000168 0.000000066 0.000000187 2 9 -0.000001532 -0.000000404 0.000000715 3 9 -0.000000525 -0.000000199 -0.000000438 4 8 -0.000000568 -0.000000168 -0.000000015 5 1 -0.000000584 -0.000000155 0.000000266 6 7 -0.000001513 -0.000000552 -0.000000716 7 7 -0.000001219 -0.000000456 -0.000000806 8 7 -0.000000974 -0.000000363 -0.000000702 9 7 0.000000517 0.000000152 0.000000074 10 7 0.000002575 0.000000833 0.000000508 11 6 -0.000001537 -0.000000525 -0.000000820 12 6 -0.000001165 -0.000000398 -0.000000613 13 6 -0.000000579 -0.000000233 -0.000000626 14 6 -0.000000511 -0.000000183 -0.000000188 15 6 -0.000000777 -0.000000225 -0.000000014 16 6 -0.000001028 -0.000000278 0.000000294 17 6 -0.000001271 -0.000000360 0.000000451 18 6 -0.000001255 -0.000000373 0.000000312 19 6 -0.000000971 -0.000000255 0.000000043 20 6 -0.000000756 -0.000000277 -0.000000126 21 6 -0.000000118 -0.000000053 -0.000000114 22 6 0.000000184 0.000000071 0.000000019 23 6 0.000000627 0.000000220 0.000000288 24 6 0.000000774 0.000000264 0.000000192 25 6 0.000001163 0.000000373 0.000000273 26 6 0.000001440 0.000000479 0.000000410 27 6 0.000001805 0.000000605 0.000000469 28 6 0.000001894 0.000000617 0.000000388 29 6 0.000001608 0.000000512 0.000000270 30 6 0.000001247 0.000000405 0.000000206 31 6 0.000002273 0.000000727 0.000000429 32 1 -0.000001791 -0.000000632 -0.000000924 33 1 -0.000001023 -0.000000358 -0.000000528 34 1 -0.000001074 -0.000000292 0.000000389 35 1 -0.000001416 -0.000000384 0.000000478 36 1 -0.000000054 -0.000000042 -0.000000232 37 1 0.000000778 0.000000277 0.000000404 38 1 0.000001372 0.000000461 0.000000465 39 1 0.000002016 0.000000668 0.000000569 40 1 0.000001690 0.000000531 0.000000199 41 1 0.000001039 0.000000329 0.000000094 42 1 -0.000000519 -0.000000234 -0.000000790 43 1 -0.000000410 -0.000000190 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002575 RMS 0.000000790 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 0.000000010 Search for a local minimum. Step number 113 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 113 DE= 2.86D-11 DEPred=-6.12D-12 R=-4.68D+00 Trust test=-4.68D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00060 0.00268 0.00382 0.00508 0.00671 Eigenvalues --- 0.01156 0.01498 0.01579 0.01715 0.01804 Eigenvalues --- 0.01812 0.01853 0.01979 0.02075 0.02079 Eigenvalues --- 0.02113 0.02134 0.02140 0.02149 0.02183 Eigenvalues --- 0.02195 0.02200 0.02212 0.02222 0.02348 Eigenvalues --- 0.02383 0.02432 0.02493 0.02510 0.02564 Eigenvalues --- 0.02776 0.03844 0.04749 0.04961 0.05502 Eigenvalues --- 0.05751 0.06135 0.06762 0.07090 0.07408 Eigenvalues --- 0.07648 0.08540 0.09351 0.11488 0.12734 Eigenvalues --- 0.15042 0.15337 0.15785 0.15870 0.15992 Eigenvalues --- 0.16000 0.16006 0.16037 0.16080 0.16132 Eigenvalues --- 0.16187 0.16286 0.19061 0.21074 0.22083 Eigenvalues --- 0.22719 0.22993 0.23348 0.23699 0.23840 Eigenvalues --- 0.23868 0.24141 0.24259 0.24822 0.25018 Eigenvalues --- 0.25162 0.25655 0.25890 0.26610 0.26864 Eigenvalues --- 0.27634 0.28811 0.32248 0.33753 0.34354 Eigenvalues --- 0.34514 0.34709 0.34991 0.35253 0.35359 Eigenvalues --- 0.35369 0.35393 0.35451 0.35546 0.35829 Eigenvalues --- 0.35901 0.35936 0.36257 0.36559 0.40108 Eigenvalues --- 0.40615 0.40928 0.41219 0.42062 0.42538 Eigenvalues --- 0.43415 0.44357 0.44937 0.45720 0.45973 Eigenvalues --- 0.46688 0.46830 0.47102 0.47924 0.49072 Eigenvalues --- 0.50202 0.50891 0.51686 0.52575 0.52616 Eigenvalues --- 0.53628 0.54587 0.55041 0.55885 0.57358 Eigenvalues --- 0.60152 0.66909 1.26760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-2.47007508D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.01009409D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 -0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 -0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 -0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 0.00000 0.00000 0.00000 0.00000 1.84598 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 -0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 -0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 -0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 -0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 0.00000 0.00000 -0.00000 -0.00000 2.15435 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 -0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 -0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 -0.00000 0.00000 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0.00213 0.00000 0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00502 -0.00000 0.00000 0.00000 0.00000 -0.00502 D11 3.13805 0.00000 0.00000 0.00000 0.00000 3.13806 D12 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10797 -0.00000 0.00000 -0.00000 -0.00000 -3.10797 D14 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13258 0.00000 0.00000 -0.00000 -0.00000 -3.13258 D16 0.00642 0.00000 0.00000 -0.00000 -0.00000 0.00642 D17 -3.13658 0.00000 0.00000 -0.00000 -0.00000 -3.13658 D18 3.10576 0.00000 0.00000 0.00000 0.00000 3.10576 D19 -0.03724 0.00000 0.00000 0.00000 0.00000 -0.03724 D20 1.78166 0.00000 0.00000 0.00000 0.00000 1.78166 D21 -0.33354 0.00000 0.00000 0.00000 0.00000 -0.33354 D22 -2.41290 0.00000 0.00000 0.00000 0.00000 -2.41290 D23 -1.31351 0.00000 0.00000 -0.00000 -0.00000 -1.31351 D24 2.85448 -0.00000 0.00000 0.00000 0.00000 2.85448 D25 0.77512 -0.00000 0.00000 0.00000 0.00000 0.77512 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08017 0.00000 0.00000 0.00000 0.00000 -3.08016 D28 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00794 D29 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D30 1.14861 -0.00000 0.00000 -0.00000 -0.00000 1.14861 D31 -0.97064 -0.00000 0.00000 -0.00000 -0.00000 -0.97064 D32 -3.01505 -0.00000 0.00000 -0.00000 -0.00000 -3.01505 D33 -3.04476 0.00000 0.00000 -0.00000 -0.00000 -3.04477 D34 1.11917 -0.00000 0.00000 -0.00000 -0.00000 1.11917 D35 -0.92523 -0.00000 0.00000 -0.00000 -0.00000 -0.92524 D36 -0.95396 0.00000 0.00000 -0.00000 -0.00000 -0.95396 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16557 -0.00000 0.00000 -0.00000 -0.00000 1.16557 D39 -0.04179 0.00000 0.00000 -0.00000 -0.00000 -0.04180 D40 -3.12766 0.00000 0.00000 -0.00000 -0.00000 -3.12766 D41 2.00511 -0.00000 0.00000 -0.00001 -0.00001 2.00510 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08077 D43 -2.17969 -0.00000 0.00000 -0.00001 -0.00001 -2.17969 D44 1.01763 -0.00000 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-3.13896 D63 -3.10807 0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08496 -0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 -0.00000 0.00000 -0.00000 -0.00000 0.08436 D66 -3.00578 -0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00001 -0.00001 0.08269 D72 -3.11815 -0.00000 0.00000 -0.00001 -0.00001 -3.11816 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13213 -0.00000 0.00000 0.00001 0.00001 -3.13212 D78 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D79 -3.09284 0.00000 0.00000 0.00006 0.00006 -3.09278 D80 0.04957 0.00000 0.00000 0.00006 0.00006 0.04963 D81 0.05903 0.00000 0.00000 0.00006 0.00006 0.05909 D82 -3.08175 0.00000 0.00000 0.00006 0.00006 -3.08169 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-5.250822D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200585 5.357298 7.722653 2 9 0 -0.349897 7.417971 1.469578 3 9 0 2.952300 10.149498 4.814119 4 8 0 2.729719 5.925651 5.047756 5 1 0 1.785107 5.732443 4.980042 6 7 0 5.158140 6.088266 1.631995 7 7 0 4.906026 8.150102 2.525599 8 7 0 4.745839 7.199210 3.471122 9 7 0 1.882664 7.727847 8.746253 10 7 0 -0.105208 9.146639 15.942560 11 6 0 5.151711 7.433648 1.444604 12 6 0 4.894482 5.980057 2.920991 13 6 0 4.414062 7.548995 4.828434 14 6 0 2.914204 7.317105 5.135080 15 6 0 2.014233 8.094538 4.123081 16 6 0 1.193729 7.391124 3.236034 17 6 0 0.433847 8.105598 2.322561 18 6 0 0.417251 9.501120 2.306384 19 6 0 1.256614 10.199073 3.160021 20 6 0 2.045125 9.486329 4.023913 21 6 0 2.562515 7.842271 6.470883 22 6 0 2.206036 7.121810 7.593363 23 6 0 1.769400 5.504775 9.340493 24 6 0 1.643074 6.851462 9.725531 25 6 0 1.270719 7.321067 11.068400 26 6 0 1.070156 6.427767 12.128700 27 6 0 0.716208 6.893108 13.384936 28 6 0 0.558549 8.268828 13.596126 29 6 0 0.758813 9.171477 12.542722 30 6 0 1.112011 8.695791 11.291381 31 6 0 0.192548 8.752915 14.890571 32 1 0 5.339654 7.900365 0.486943 33 1 0 4.803674 5.067482 3.491990 34 1 0 1.168352 6.308376 3.198576 35 1 0 -0.298549 9.996225 1.649576 36 1 0 2.576502 8.920323 6.595970 37 1 0 1.619084 4.621718 9.947160 38 1 0 1.191706 5.359524 11.987083 39 1 0 0.562659 6.197426 14.202362 40 1 0 0.636369 10.235960 12.710052 41 1 0 1.268312 9.385563 10.469733 42 1 0 4.667997 8.597178 4.970544 43 1 0 4.998684 6.932076 5.515118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060614 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785333 4.951203 4.236155 0.000000 5 H 2.799156 4.441013 4.571678 0.966543 0.000000 6 N 6.810107 5.668594 5.611172 4.194174 4.765855 7 N 6.490650 5.410723 3.612749 4.005718 4.648602 8 N 5.286442 5.479101 3.704676 2.858753 3.632379 9 N 2.601601 7.617765 4.740274 4.200510 4.263273 10 N 9.340378 14.577907 11.584312 11.709326 11.636444 11 C 7.241151 5.501686 4.854573 4.595955 5.169859 12 C 5.540837 5.628294 4.973957 3.035176 3.737542 13 C 4.252002 5.830470 2.983215 2.349544 3.199101 14 C 3.323497 4.909218 2.850775 1.406344 1.951934 15 C 4.525939 3.617725 2.362279 2.463943 2.523167 16 C 5.027918 2.346032 3.632018 2.790916 2.478409 17 C 6.311538 1.347095 4.089987 4.177306 3.810508 18 C 7.048937 2.372398 3.624307 5.064248 4.818963 19 C 6.719485 3.629464 2.369356 4.898543 4.852068 20 C 5.545606 4.066800 1.373748 3.767672 3.882454 21 C 2.805888 5.803035 2.867071 2.393048 2.697840 22 C 1.769251 6.642382 4.177080 2.860971 2.989476 23 C 1.680796 8.372755 6.592478 4.418929 4.366419 24 C 2.560246 8.511969 6.059132 4.890756 4.877709 25 C 3.989368 9.735151 7.067090 6.350119 6.313194 26 C 4.673010 10.798793 8.420026 7.290132 7.217890 27 C 6.051738 11.974465 9.437324 8.631266 8.551721 28 C 6.758030 12.190258 9.294654 9.125737 9.065020 29 C 6.313456 11.265812 8.093158 8.402045 8.371043 30 C 5.006630 10.011883 6.888748 7.019508 7.004818 31 C 8.181776 13.498124 10.540472 10.550434 10.482274 32 H 8.287126 5.793899 5.429780 5.613580 6.125572 33 H 4.975800 6.014503 5.567989 2.730963 3.430484 34 H 4.736806 2.554547 4.532843 2.450268 1.971220 35 H 8.040372 2.585040 4.539366 6.106358 5.797711 36 H 3.755778 6.091039 2.197063 3.374685 3.660615 37 H 2.414054 9.141407 7.660413 5.190174 5.092498 38 H 4.382146 10.827357 8.803122 7.130234 7.042004 39 H 6.736114 12.823660 10.462712 9.411525 9.314600 40 H 7.149983 11.630221 8.229020 9.037237 9.019663 41 H 4.964121 9.353759 5.950242 6.595796 6.614308 42 H 4.915185 6.231095 2.319005 3.301506 4.064216 43 H 3.896472 6.723824 3.876969 2.525772 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001852 6.929326 6.025300 0.000000 10 N 15.551487 14.356894 13.522644 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005454 15.516451 12 C 1.320126 2.205802 1.345761 6.786715 14.303336 13 C 3.592297 2.430310 1.440389 4.667898 12.103722 14 C 4.337844 3.386832 2.477406 3.778010 11.369506 15 C 4.484951 3.304165 2.947598 4.639557 12.054005 16 C 4.470675 3.855116 3.565050 5.563319 12.892822 17 C 5.183189 4.477007 4.553460 6.595876 13.670360 18 C 5.880340 4.692804 5.039055 6.838410 13.650785 19 C 5.869881 4.233081 4.612012 6.140431 12.897887 20 C 5.192203 3.495026 3.581948 5.041741 12.115835 21 C 5.764428 4.599138 3.765501 2.377520 9.926268 22 C 6.732090 5.833486 4.842464 1.342015 8.896678 23 C 8.440673 7.954808 6.795573 2.303909 7.769467 24 C 8.856832 8.010764 6.990401 1.335829 6.853888 25 C 10.279960 9.321063 8.355234 2.435634 5.383616 26 C 11.269768 10.483315 9.437130 3.713667 4.829004 27 C 12.590081 11.707255 10.705855 4.855387 3.506361 28 C 13.001981 11.894167 11.008778 5.056403 2.591694 29 C 12.161588 10.889690 10.103472 4.214296 3.507998 30 C 10.792315 9.567197 8.752194 2.829929 4.828908 31 C 14.406501 13.246614 12.391540 6.454448 1.162050 32 H 2.151231 2.099171 3.122429 8.955264 16.433984 33 H 2.151099 3.232173 2.132615 6.573973 13.991188 34 H 4.291973 4.220789 3.696793 5.770776 13.118187 35 H 6.711773 5.591349 6.048733 7.763121 14.319517 36 H 6.271080 4.752667 4.175275 2.554825 9.726332 37 H 9.155198 8.850597 7.639315 3.340612 7.706680 38 H 11.112673 10.540550 9.409458 4.073003 5.627613 39 H 13.384486 12.610494 11.561231 5.818395 3.488867 40 H 12.663851 11.238499 10.557813 4.853410 3.490797 41 H 10.203359 8.824318 8.115041 2.468974 5.647608 42 H 4.204853 2.496856 2.051497 4.771771 11.977918 43 H 3.976944 3.229458 2.076828 4.558845 11.818864 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317364 3.257513 1.548347 0.000000 15 C 4.177892 3.769865 2.560140 1.561567 0.000000 16 C 4.344727 3.973152 3.595998 2.563569 1.398167 17 C 4.845674 4.977279 4.736171 3.831991 2.395749 18 C 5.237577 5.728981 5.113319 4.359612 2.798074 19 C 5.075629 5.575959 4.447021 3.867066 2.435270 20 C 4.529593 4.650723 3.164235 2.587571 1.395662 21 C 5.668720 4.637634 2.492363 1.477787 2.424134 22 C 6.825062 5.510209 3.564085 2.565696 3.609133 23 C 8.803728 7.155560 5.615314 4.720235 5.829940 24 C 9.012393 7.591625 5.669787 4.785900 5.750690 25 C 10.377486 9.017219 6.990689 6.156732 7.027697 26 C 11.481323 9.980372 8.107573 7.287123 8.231606 27 C 12.749015 11.304237 9.344412 8.548163 9.429223 28 C 13.017455 11.747225 9.604976 8.834262 9.585821 29 C 12.061750 10.948362 8.689277 7.934581 8.580573 30 C 10.717797 9.578399 7.347678 6.561152 7.249829 31 C 14.391934 13.155522 10.978033 10.229299 10.940330 32 H 1.081787 3.132148 4.452946 5.275242 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495531 3.750852 3.837994 2.795636 2.181880 35 H 6.026122 6.686828 6.188923 5.445016 3.883761 36 H 5.947980 5.246300 2.895056 2.195119 2.667066 37 H 9.627038 7.870221 6.525505 5.665560 6.792387 38 H 11.451091 9.812729 8.150069 7.331376 8.366563 39 H 13.614258 12.086409 10.224019 9.433930 10.358475 40 H 12.455985 11.492169 9.143886 8.431397 8.956577 41 H 10.017170 9.040470 6.715131 5.953655 6.519443 42 H 3.744333 3.331859 1.087827 2.177487 2.830778 43 H 4.104153 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541378 4.670026 4.969607 4.268689 2.993039 22 C 4.481474 5.647109 6.067373 5.479550 4.284602 23 C 6.415148 7.602588 8.202303 7.778022 6.647919 24 C 6.527382 7.605199 7.972896 7.379822 6.293855 25 C 7.833057 8.820745 9.069397 8.415793 7.410321 26 C 8.945548 9.968970 10.312598 9.731121 8.717393 27 C 10.172327 11.132205 11.385316 10.759662 9.804058 28 C 10.416588 11.275436 11.357675 10.636044 9.763169 29 C 9.485423 10.280729 10.247339 9.451923 8.621127 30 C 8.160725 9.013765 9.047730 8.270416 7.369650 31 C 11.776462 12.586982 12.608412 11.867157 11.047813 32 H 5.000553 5.241999 5.486605 5.394499 5.087177 33 H 4.300760 5.449138 6.348506 6.247005 5.236292 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395629 2.136302 1.090364 2.177412 3.374948 36 H 3.942040 4.849409 4.837379 3.896543 2.686671 37 H 7.272534 8.466211 9.145187 8.792243 7.676641 38 H 8.983778 10.075627 10.557867 10.066900 9.009491 39 H 11.049140 12.032763 12.347058 11.765545 10.798861 40 H 9.907611 10.605632 10.431889 9.570223 8.831509 41 H 7.503982 8.289213 8.208406 7.354851 6.493241 42 H 4.066157 5.018116 5.097421 4.181099 2.926800 43 H 4.458995 5.692742 6.155119 5.497530 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380616 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019871 4.726648 3.019098 2.506586 1.400873 27 C 7.218995 5.984497 4.403885 3.775190 2.420118 28 C 7.413968 6.329536 5.216949 4.262232 2.791923 29 C 6.472045 5.549031 4.971948 3.755124 2.420680 30 C 5.105845 4.165290 3.797461 2.476987 1.401704 31 C 8.794155 7.743635 6.621196 5.691852 4.221567 32 H 6.597228 7.805570 9.842303 10.005819 11.351610 33 H 4.647156 5.271551 6.603259 7.213114 8.658084 34 H 3.873566 4.588313 6.223357 6.566692 7.935373 35 H 6.005847 7.061431 9.143289 8.881468 9.916315 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943641 38 H 6.202549 4.841415 2.712797 2.746676 2.167458 39 H 8.153570 6.872702 5.057050 4.651567 3.403768 40 H 6.954640 6.192115 5.917922 4.623381 3.405000 41 H 4.477445 3.778545 4.072688 2.667574 2.149546 42 H 2.693317 3.888077 6.087797 5.899795 7.096041 43 H 2.770715 3.486257 5.205666 5.384626 6.699849 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429426 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487100 13.738597 13.958704 12.959230 11.629340 33 H 9.506960 10.858668 11.417674 10.729373 9.360743 34 H 8.931462 10.213142 10.598315 9.781520 8.437796 35 H 11.154339 12.181040 12.101180 10.975374 9.830829 36 H 6.252441 7.325323 7.314285 6.223418 4.923620 37 H 2.884831 4.218139 5.266982 5.308231 4.319968 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145392 1.084122 42 H 8.300000 9.451057 9.560127 8.541043 7.253119 43 H 7.708899 8.959640 9.316887 8.507564 7.182070 31 32 33 34 35 31 C 0.000000 32 H 15.319401 0.000000 33 H 12.836376 4.164470 0.000000 34 H 11.984603 5.223710 3.852464 0.000000 35 H 13.308303 6.126473 7.329371 4.260449 0.000000 36 H 8.632014 6.782001 5.425806 4.510813 5.821537 37 H 6.598417 10.681193 7.211765 6.970751 10.070380 38 H 4.576424 12.486576 9.235703 8.839611 11.427332 39 H 2.672291 14.623009 11.574759 11.021002 13.143248 40 H 2.674147 13.303394 11.360118 10.304227 11.102507 41 H 4.593617 10.882911 8.934960 7.896125 8.979038 42 H 10.883971 4.586867 3.829267 4.541585 6.136182 43 H 10.691749 5.131900 2.758223 4.519604 7.238239 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607651 2.210949 0.000000 39 H 8.326279 4.658930 2.450559 0.000000 40 H 6.548055 6.333957 4.960919 4.306063 0.000000 41 H 4.115076 4.805241 4.303163 4.959302 2.478216 42 H 2.668479 7.061648 8.473419 10.384559 8.879167 43 H 3.314865 6.033445 7.671528 9.781934 9.039497 41 42 43 41 H 0.000000 42 H 6.513101 0.000000 43 H 6.669594 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585081 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6471237134 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000061 0.000035 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1144. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 2615 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1144. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2167 1835. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000208 0.000000077 0.000000168 2 9 -0.000001533 -0.000000405 0.000000710 3 9 -0.000000554 -0.000000243 -0.000000476 4 8 -0.000000551 -0.000000168 -0.000000013 5 1 -0.000000613 -0.000000155 0.000000260 6 7 -0.000001471 -0.000000504 -0.000000712 7 7 -0.000001206 -0.000000419 -0.000000844 8 7 -0.000000956 -0.000000369 -0.000000708 9 7 0.000000534 0.000000175 0.000000043 10 7 0.000002581 0.000000827 0.000000483 11 6 -0.000001581 -0.000000561 -0.000000817 12 6 -0.000001201 -0.000000424 -0.000000622 13 6 -0.000000613 -0.000000247 -0.000000590 14 6 -0.000000490 -0.000000182 -0.000000227 15 6 -0.000000752 -0.000000254 0.000000059 16 6 -0.000001029 -0.000000307 0.000000294 17 6 -0.000001262 -0.000000320 0.000000439 18 6 -0.000001216 -0.000000320 0.000000354 19 6 -0.000001001 -0.000000374 0.000000025 20 6 -0.000000731 -0.000000157 -0.000000129 21 6 -0.000000109 0.000000000 -0.000000207 22 6 0.000000128 0.000000021 0.000000070 23 6 0.000000635 0.000000218 0.000000266 24 6 0.000000790 0.000000244 0.000000287 25 6 0.000001146 0.000000399 0.000000242 26 6 0.000001427 0.000000488 0.000000393 27 6 0.000001787 0.000000571 0.000000458 28 6 0.000001904 0.000000601 0.000000373 29 6 0.000001641 0.000000526 0.000000248 30 6 0.000001270 0.000000377 0.000000191 31 6 0.000002243 0.000000756 0.000000522 32 1 -0.000001793 -0.000000635 -0.000000916 33 1 -0.000001025 -0.000000362 -0.000000527 34 1 -0.000001083 -0.000000298 0.000000378 35 1 -0.000001422 -0.000000386 0.000000494 36 1 -0.000000051 -0.000000030 -0.000000213 37 1 0.000000764 0.000000259 0.000000398 38 1 0.000001341 0.000000465 0.000000481 39 1 0.000002002 0.000000661 0.000000575 40 1 0.000001699 0.000000543 0.000000206 41 1 0.000001051 0.000000333 0.000000105 42 1 -0.000000516 -0.000000222 -0.000000787 43 1 -0.000000391 -0.000000200 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002581 RMS 0.000000790 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 0.000000021 Search for a local minimum. Step number 114 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 114 DE= -8.64D-12 DEPred=-5.25D-12 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00065 0.00275 0.00380 0.00509 0.00669 Eigenvalues --- 0.01159 0.01500 0.01578 0.01714 0.01800 Eigenvalues --- 0.01810 0.01858 0.01974 0.02074 0.02078 Eigenvalues --- 0.02112 0.02134 0.02140 0.02149 0.02183 Eigenvalues --- 0.02195 0.02200 0.02212 0.02222 0.02351 Eigenvalues --- 0.02383 0.02432 0.02491 0.02511 0.02560 Eigenvalues --- 0.02783 0.03839 0.04749 0.04958 0.05502 Eigenvalues --- 0.05749 0.06133 0.06761 0.07064 0.07408 Eigenvalues --- 0.07640 0.08540 0.09349 0.11445 0.12721 Eigenvalues --- 0.15016 0.15329 0.15779 0.15869 0.15992 Eigenvalues --- 0.16000 0.16006 0.16037 0.16081 0.16132 Eigenvalues --- 0.16184 0.16277 0.19032 0.21079 0.22083 Eigenvalues --- 0.22721 0.22992 0.23340 0.23701 0.23827 Eigenvalues --- 0.23867 0.24143 0.24258 0.24823 0.25018 Eigenvalues --- 0.25155 0.25663 0.25891 0.26630 0.26855 Eigenvalues --- 0.27648 0.28807 0.32251 0.33760 0.34349 Eigenvalues --- 0.34478 0.34711 0.34992 0.35251 0.35358 Eigenvalues --- 0.35369 0.35392 0.35451 0.35546 0.35820 Eigenvalues --- 0.35900 0.35929 0.36205 0.36558 0.40115 Eigenvalues --- 0.40615 0.40942 0.41232 0.42059 0.42538 Eigenvalues --- 0.43415 0.44351 0.44941 0.45718 0.45958 Eigenvalues --- 0.46685 0.46826 0.47099 0.47929 0.49072 Eigenvalues --- 0.50201 0.50884 0.51686 0.52571 0.52586 Eigenvalues --- 0.53629 0.54576 0.55018 0.55881 0.57357 Eigenvalues --- 0.60151 0.66904 1.26758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-9.22400234D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36301 0.63699 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 -0.00000 0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 -0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 -0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 -0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 -0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 0.00000 2.95093 R22 2.79261 0.00000 -0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 -0.00000 0.00000 2.77891 R36 2.64727 0.00000 -0.00000 0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 0.00000 2.64884 R38 2.61845 0.00000 -0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 -0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 0.00000 -0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 -0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 -0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 -0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 -0.00000 0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 0.00000 1.90745 A3 1.78742 0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 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3.13785 0.00000 -0.00000 -0.00000 -0.00000 3.13785 D60 -0.05385 -0.00000 -0.00000 -0.00000 -0.00000 -0.05385 D61 0.05274 -0.00000 -0.00000 -0.00000 -0.00000 0.05274 D62 -3.13896 -0.00000 -0.00000 -0.00000 -0.00000 -3.13896 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08436 0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 -0.00000 -0.00000 -0.00000 -0.00000 -0.03646 D68 3.05114 -0.00000 -0.00000 -0.00000 -0.00000 3.05114 D69 3.06302 -0.00000 -0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 -0.00000 -0.00000 -0.00000 -0.00000 -0.04059 D71 0.08269 -0.00000 0.00000 0.00000 0.00000 0.08270 D72 -3.11816 0.00000 0.00001 0.00000 0.00001 -3.11815 D73 -3.06582 -0.00000 0.00000 0.00000 0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D76 3.13500 -0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13212 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0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 -0.00000 0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-9.523262D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200604 5.357296 7.722657 2 9 0 -0.349915 7.417953 1.469607 3 9 0 2.952301 10.149495 4.814116 4 8 0 2.729739 5.925648 5.047759 5 1 0 1.785128 5.732435 4.980047 6 7 0 5.158139 6.088280 1.631982 7 7 0 4.906019 8.150114 2.525589 8 7 0 4.745843 7.199219 3.471112 9 7 0 1.882674 7.727844 8.746253 10 7 0 -0.105229 9.146648 15.942549 11 6 0 5.151701 7.433662 1.444593 12 6 0 4.894489 5.980068 2.920979 13 6 0 4.414072 7.549001 4.828427 14 6 0 2.914217 7.317103 5.135081 15 6 0 2.014236 8.094531 4.123089 16 6 0 1.193726 7.391113 3.236050 17 6 0 0.433834 8.105583 2.322582 18 6 0 0.417232 9.501106 2.306404 19 6 0 1.256600 10.199063 3.160033 20 6 0 2.045121 9.486323 4.023919 21 6 0 2.562531 7.842268 6.470885 22 6 0 2.206051 7.121808 7.593365 23 6 0 1.769412 5.504773 9.340495 24 6 0 1.643081 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070108 6.427766 12.128687 27 6 0 0.716155 6.893109 13.384921 28 6 0 0.558538 8.268833 13.596119 29 6 0 0.758851 9.171483 12.542726 30 6 0 1.112054 8.695794 11.291387 31 6 0 0.192531 8.752922 14.890561 32 1 0 5.339635 7.900381 0.486930 33 1 0 4.803690 5.067491 3.491978 34 1 0 1.168352 6.308366 3.198592 35 1 0 -0.298577 9.996207 1.649604 36 1 0 2.576516 8.920320 6.595971 37 1 0 1.619099 4.621715 9.947162 38 1 0 1.191621 5.359519 11.987064 39 1 0 0.562567 6.197426 14.202338 40 1 0 0.636440 10.235969 12.710062 41 1 0 1.268392 9.385568 10.469747 42 1 0 4.668003 8.597185 4.970537 43 1 0 4.998702 6.932084 5.515107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060601 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441009 4.571678 0.966543 0.000000 6 N 6.810115 5.668602 5.611164 4.194175 4.765854 7 N 6.490656 5.410730 3.612740 4.005719 4.648600 8 N 5.286450 5.479107 3.704670 2.858754 3.632378 9 N 2.601601 7.617747 4.740274 4.200511 4.263272 10 N 9.340379 14.577871 11.584309 11.709327 11.636441 11 C 7.241157 5.501695 4.854564 4.595956 5.169857 12 C 5.540846 5.628300 4.973951 3.035177 3.737540 13 C 4.252009 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617725 2.362279 2.463943 2.523165 16 C 5.027908 2.346032 3.632018 2.790917 2.478405 17 C 6.311527 1.347095 4.089987 4.177306 3.810504 18 C 7.048927 2.372398 3.624307 5.064249 4.818960 19 C 6.719478 3.629463 2.369356 4.898543 4.852067 20 C 5.545602 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803030 2.867072 2.393048 2.697841 22 C 1.769251 6.642370 4.177081 2.860971 2.989476 23 C 1.680796 8.372734 6.592479 4.418930 4.366416 24 C 2.560246 8.511947 6.059133 4.890757 4.877706 25 C 3.989369 9.735124 7.067090 6.350120 6.313192 26 C 4.673011 10.798747 8.420028 7.290133 7.217881 27 C 6.051739 11.974418 9.437325 8.631267 8.551712 28 C 6.758031 12.190225 9.294653 9.125738 9.065017 29 C 6.313457 11.265797 8.093154 8.402046 8.371046 30 C 5.006630 10.011872 6.888744 7.019509 7.004823 31 C 8.181777 13.498089 10.540470 10.550434 10.482271 32 H 8.287131 5.793908 5.429771 5.613581 6.125570 33 H 4.975811 6.014507 5.567985 2.730963 3.430483 34 H 4.736796 2.554547 4.532843 2.450270 1.971215 35 H 8.040359 2.585040 4.539365 6.106358 5.797709 36 H 3.755778 6.091036 2.197065 3.374685 3.660617 37 H 2.414053 9.141384 7.660414 5.190175 5.092495 38 H 4.382148 10.827298 8.803128 7.130236 7.041989 39 H 6.736116 12.823602 10.462715 9.411526 9.314587 40 H 7.149983 11.630217 8.229013 9.037237 9.019669 41 H 4.964121 9.353767 5.950235 6.595797 6.614318 42 H 4.915191 6.231099 2.319002 3.301506 4.064215 43 H 3.896484 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025304 0.000000 10 N 15.551495 14.356897 13.522652 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205803 1.345761 6.786721 14.303346 13 C 3.592297 2.430310 1.440389 4.667904 12.103730 14 C 4.337844 3.386832 2.477406 3.778010 11.369506 15 C 4.484951 3.304165 2.947598 4.639549 12.053992 16 C 4.470680 3.855121 3.565055 5.563307 12.892801 17 C 5.183194 4.477012 4.553464 6.595861 13.670329 18 C 5.880342 4.692806 5.039057 6.838394 13.650753 19 C 5.869879 4.233080 4.612011 6.140419 12.897863 20 C 5.192199 3.495022 3.581946 5.041734 12.115821 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833488 4.842468 1.342015 8.896677 23 C 8.440682 7.954814 6.795582 2.303909 7.769469 24 C 8.856840 8.010769 6.990409 1.335829 6.853888 25 C 10.279968 9.321067 8.355242 2.435634 5.383617 26 C 11.269786 10.483329 9.437148 3.713668 4.829004 27 C 12.590097 11.707267 10.705872 4.855388 3.506362 28 C 13.001989 11.894171 11.008785 5.056402 2.591694 29 C 12.161587 10.889684 10.103470 4.214294 3.507998 30 C 10.792314 9.567191 8.752191 2.829927 4.828909 31 C 14.406509 13.246617 12.391548 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573981 13.991202 34 H 4.291981 4.220796 3.696800 5.770764 13.118166 35 H 6.711777 5.591353 6.048736 7.763102 14.319477 36 H 6.271078 4.752663 4.175273 2.554825 9.726330 37 H 9.155208 8.850604 7.639325 3.340612 7.706684 38 H 11.112699 10.540573 9.409486 4.073005 5.627612 39 H 13.384508 12.610513 11.561254 5.818396 3.488867 40 H 12.663843 11.238486 10.557804 4.853408 3.490798 41 H 10.203349 8.824303 8.115027 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771776 11.977926 43 H 3.976944 3.229458 2.076828 4.558856 11.818881 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769865 2.560141 1.561567 0.000000 16 C 4.344732 3.973156 3.596001 2.563570 1.398167 17 C 4.845680 4.977282 4.736173 3.831991 2.395750 18 C 5.237580 5.728983 5.113320 4.359612 2.798074 19 C 5.075627 5.575958 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825065 5.510214 3.564090 2.565697 3.609127 23 C 8.803736 7.155571 5.615323 4.720236 5.829933 24 C 9.012398 7.591634 5.669796 4.785900 5.750682 25 C 10.377491 9.017229 6.990698 6.156732 7.027687 26 C 11.481337 9.980392 8.107593 7.287125 8.231591 27 C 12.749028 11.304256 9.344431 8.548164 9.429208 28 C 13.017459 11.747235 9.604985 8.834262 9.585809 29 C 12.061746 10.948363 8.689275 7.934578 8.580565 30 C 10.717793 9.578398 7.347674 6.561150 7.249824 31 C 14.391938 13.155532 10.978041 10.229299 10.940318 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495539 3.750859 3.837999 2.795637 2.181880 35 H 6.026126 6.686830 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627046 7.870233 6.525514 5.665560 6.792379 38 H 11.451114 9.812758 8.150099 7.331381 8.366546 39 H 13.614276 12.086433 10.224044 9.433933 10.358457 40 H 12.455974 11.492163 9.143876 8.431393 8.956572 41 H 10.017157 9.040460 6.715116 5.953650 6.519443 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670021 4.969602 4.268685 2.993037 22 C 4.481464 5.647098 6.067362 5.479542 4.284597 23 C 6.415134 7.602571 8.202286 7.778010 6.647912 24 C 6.527367 7.605180 7.972877 7.379809 6.293848 25 C 7.833040 8.820722 9.069374 8.415776 7.410311 26 C 8.945520 9.968933 10.312561 9.731096 8.717379 27 C 10.172299 11.132167 11.385277 10.759635 9.804044 28 C 10.416568 11.275409 11.357646 10.636022 9.763157 29 C 9.485413 10.280716 10.247323 9.451909 8.621118 30 C 8.160718 9.013755 9.047719 8.270406 7.369643 31 C 11.776441 12.586953 12.608381 11.867133 11.047800 32 H 5.000558 5.242005 5.486608 5.394497 5.087173 33 H 4.300763 5.449141 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686669 37 H 7.272519 8.466192 9.145169 8.792231 7.676634 38 H 8.983743 10.075581 10.557821 10.066871 9.009476 39 H 11.049106 12.032716 12.347011 11.765513 10.798844 40 H 9.907607 10.605627 10.431882 9.570215 8.831502 41 H 7.503986 8.289219 8.208410 7.354851 6.493240 42 H 4.066160 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470535 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971949 3.755124 2.420680 30 C 5.105843 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805571 9.842309 10.005823 11.351614 33 H 4.647157 5.271558 6.603273 7.213126 8.658096 34 H 3.873563 4.588304 6.223343 6.566677 7.935357 35 H 6.005842 7.061418 9.143269 8.881445 9.916287 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240861 2.943643 38 H 6.202554 4.841418 2.712798 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954636 6.192113 5.917924 4.623381 3.405000 41 H 4.477440 3.778543 4.072689 2.667574 2.149547 42 H 2.693317 3.888081 6.087805 5.899803 7.096049 43 H 2.770718 3.486266 5.205682 5.384641 6.699865 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487112 13.738608 13.958706 12.959224 11.629334 33 H 9.506984 10.858690 11.417687 10.729376 9.360745 34 H 8.931434 10.213114 10.598296 9.781511 8.437790 35 H 11.154293 12.180992 12.101144 10.975355 9.830815 36 H 6.252443 7.325324 7.314283 6.223414 4.923615 37 H 2.884833 4.218142 5.266985 5.308235 4.319971 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300021 9.451076 9.560135 8.541038 7.253112 43 H 7.708932 8.959671 9.316904 8.507565 7.182069 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836390 4.164470 0.000000 34 H 11.984583 5.223718 3.852470 0.000000 35 H 13.308264 6.126478 7.329373 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821533 37 H 6.598421 10.681200 7.211779 6.970736 10.070358 38 H 4.576424 12.486596 9.235736 8.839575 11.427276 39 H 2.672291 14.623025 11.574788 11.020967 13.143190 40 H 2.674147 13.303382 11.360115 10.304225 11.102498 41 H 4.593617 10.882896 8.934953 7.896130 8.979042 42 H 10.883978 4.586868 3.829267 4.541590 6.136185 43 H 10.691766 5.131900 2.758222 4.519607 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607656 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548048 6.333962 4.960918 4.306063 0.000000 41 H 4.115068 4.805245 4.303163 4.959302 2.478216 42 H 2.668477 7.061655 8.473451 10.384585 8.879153 43 H 3.314865 6.033460 7.671575 9.781973 9.039488 41 42 43 41 H 0.000000 42 H 6.513080 0.000000 43 H 6.669576 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473897344 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000039 -0.000022 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3225. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2164 416. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3225. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1711 224. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000167 0.000000068 0.000000190 2 9 -0.000001530 -0.000000403 0.000000720 3 9 -0.000000523 -0.000000197 -0.000000437 4 8 -0.000000564 -0.000000174 -0.000000016 5 1 -0.000000590 -0.000000157 0.000000266 6 7 -0.000001516 -0.000000538 -0.000000716 7 7 -0.000001217 -0.000000451 -0.000000811 8 7 -0.000000973 -0.000000363 -0.000000692 9 7 0.000000521 0.000000157 0.000000066 10 7 0.000002575 0.000000832 0.000000505 11 6 -0.000001536 -0.000000540 -0.000000827 12 6 -0.000001164 -0.000000402 -0.000000624 13 6 -0.000000582 -0.000000237 -0.000000626 14 6 -0.000000509 -0.000000166 -0.000000184 15 6 -0.000000766 -0.000000247 -0.000000002 16 6 -0.000001035 -0.000000285 0.000000286 17 6 -0.000001273 -0.000000343 0.000000443 18 6 -0.000001254 -0.000000376 0.000000316 19 6 -0.000000986 -0.000000260 0.000000029 20 6 -0.000000750 -0.000000258 -0.000000123 21 6 -0.000000117 -0.000000051 -0.000000119 22 6 0.000000183 0.000000066 0.000000022 23 6 0.000000628 0.000000220 0.000000284 24 6 0.000000770 0.000000256 0.000000202 25 6 0.000001162 0.000000374 0.000000272 26 6 0.000001439 0.000000477 0.000000408 27 6 0.000001802 0.000000594 0.000000467 28 6 0.000001893 0.000000616 0.000000392 29 6 0.000001615 0.000000517 0.000000261 30 6 0.000001251 0.000000406 0.000000202 31 6 0.000002269 0.000000733 0.000000447 32 1 -0.000001793 -0.000000632 -0.000000919 33 1 -0.000001023 -0.000000360 -0.000000526 34 1 -0.000001074 -0.000000293 0.000000389 35 1 -0.000001411 -0.000000386 0.000000483 36 1 -0.000000055 -0.000000041 -0.000000230 37 1 0.000000778 0.000000276 0.000000406 38 1 0.000001369 0.000000460 0.000000465 39 1 0.000002014 0.000000666 0.000000568 40 1 0.000001692 0.000000534 0.000000199 41 1 0.000001041 0.000000328 0.000000096 42 1 -0.000000519 -0.000000231 -0.000000789 43 1 -0.000000409 -0.000000190 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002575 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000025 RMS 0.000000006 Search for a local minimum. Step number 115 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 115 DE= 1.36D-12 DEPred=-9.52D-12 R=-1.43D-01 Trust test=-1.43D-01 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00062 0.00271 0.00382 0.00508 0.00670 Eigenvalues --- 0.01157 0.01497 0.01579 0.01715 0.01804 Eigenvalues --- 0.01814 0.01854 0.01981 0.02075 0.02079 Eigenvalues --- 0.02113 0.02135 0.02140 0.02149 0.02183 Eigenvalues --- 0.02195 0.02200 0.02212 0.02222 0.02349 Eigenvalues --- 0.02384 0.02432 0.02494 0.02510 0.02567 Eigenvalues --- 0.02780 0.03849 0.04729 0.04963 0.05503 Eigenvalues --- 0.05756 0.06130 0.06762 0.07085 0.07398 Eigenvalues --- 0.07644 0.08540 0.09353 0.11485 0.12733 Eigenvalues --- 0.15054 0.15339 0.15787 0.15869 0.15993 Eigenvalues --- 0.16000 0.16006 0.16039 0.16080 0.16132 Eigenvalues --- 0.16187 0.16286 0.19056 0.21119 0.22083 Eigenvalues --- 0.22722 0.22992 0.23346 0.23702 0.23837 Eigenvalues --- 0.23867 0.24145 0.24259 0.24825 0.25018 Eigenvalues --- 0.25160 0.25666 0.25891 0.26627 0.26854 Eigenvalues --- 0.27640 0.28810 0.32249 0.33769 0.34353 Eigenvalues --- 0.34521 0.34716 0.34992 0.35253 0.35359 Eigenvalues --- 0.35369 0.35392 0.35451 0.35546 0.35826 Eigenvalues --- 0.35902 0.35932 0.36261 0.36558 0.40114 Eigenvalues --- 0.40614 0.40952 0.41236 0.42059 0.42538 Eigenvalues --- 0.43411 0.44344 0.44935 0.45718 0.45969 Eigenvalues --- 0.46687 0.46825 0.47102 0.47921 0.49071 Eigenvalues --- 0.50214 0.50889 0.51683 0.52577 0.52594 Eigenvalues --- 0.53628 0.54583 0.55045 0.55887 0.57356 Eigenvalues --- 0.60159 0.66942 1.26759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-8.72282534D-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= 6.23146861D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 -0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 -0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 -0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 -0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 -0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 0.00000 0.00000 0.00000 0.00000 1.84598 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 -0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 -0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 -0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 -0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 -0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 -0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 -0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 -0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06901 -0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 -0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 -0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00000 -0.00000 3.13751 D5 -2.86446 0.00000 0.00000 -0.00000 -0.00000 -2.86447 D6 -0.76025 -0.00000 0.00000 -0.00000 -0.00000 -0.76026 D7 1.31340 0.00000 0.00000 -0.00000 -0.00000 1.31340 D8 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00502 -0.00000 0.00000 0.00000 0.00000 -0.00502 D11 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10797 -0.00000 0.00000 -0.00000 -0.00000 -3.10797 D14 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13258 0.00000 0.00000 -0.00000 -0.00000 -3.13258 D16 0.00642 0.00000 0.00000 -0.00000 -0.00000 0.00642 D17 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 D18 3.10576 0.00000 0.00000 0.00000 0.00000 3.10576 D19 -0.03724 0.00000 0.00000 0.00000 0.00000 -0.03724 D20 1.78166 0.00000 0.00000 0.00000 0.00000 1.78166 D21 -0.33354 0.00000 0.00000 0.00000 0.00000 -0.33354 D22 -2.41290 0.00000 0.00000 0.00000 0.00000 -2.41290 D23 -1.31351 0.00000 0.00000 0.00000 0.00000 -1.31351 D24 2.85448 0.00000 0.00000 0.00000 0.00000 2.85448 D25 0.77512 0.00000 0.00000 0.00000 0.00000 0.77512 D26 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08017 0.00000 0.00000 0.00000 0.00000 -3.08016 D28 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00794 D29 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D30 1.14861 -0.00000 0.00000 -0.00000 -0.00000 1.14861 D31 -0.97064 -0.00000 0.00000 -0.00000 -0.00000 -0.97064 D32 -3.01505 -0.00000 0.00000 -0.00000 -0.00000 -3.01505 D33 -3.04476 0.00000 0.00000 -0.00000 -0.00000 -3.04476 D34 1.11917 -0.00000 0.00000 -0.00000 -0.00000 1.11917 D35 -0.92523 -0.00000 0.00000 -0.00000 -0.00000 -0.92524 D36 -0.95396 0.00000 0.00000 -0.00000 -0.00000 -0.95396 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16557 -0.00000 0.00000 -0.00000 -0.00000 1.16557 D39 -0.04179 0.00000 0.00000 -0.00000 -0.00000 -0.04179 D40 -3.12766 0.00000 0.00000 -0.00000 -0.00000 -3.12766 D41 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00510 D42 -1.08076 -0.00000 0.00000 -0.00000 -0.00000 -1.08077 D43 -2.17969 -0.00000 0.00000 -0.00000 -0.00000 -2.17969 D44 1.01763 -0.00000 0.00000 -0.00000 -0.00000 1.01762 D45 0.10065 0.00000 0.00000 0.00001 0.00001 0.10066 D46 -3.03392 0.00000 0.00000 0.00000 0.00000 -3.03392 D47 -1.94677 0.00000 0.00000 0.00001 0.00001 -1.94676 D48 1.20185 0.00000 0.00000 0.00000 0.00000 1.20185 D49 2.23870 0.00000 0.00000 0.00001 0.00001 2.23871 D50 -0.89587 0.00000 0.00000 0.00000 0.00000 -0.89587 D51 -3.10981 0.00000 0.00000 0.00000 0.00000 -3.10981 D52 -0.02704 0.00000 0.00000 0.00000 0.00000 -0.02704 D53 -0.02174 0.00000 0.00000 -0.00000 -0.00000 -0.02174 D54 3.06102 -0.00000 0.00000 -0.00000 -0.00000 3.06102 D55 0.05271 -0.00000 0.00000 -0.00000 -0.00000 0.05271 D56 -3.12603 -0.00000 0.00000 -0.00000 -0.00000 -3.12603 D57 -3.03418 -0.00000 0.00000 -0.00000 -0.00000 -3.03418 D58 0.07026 -0.00000 0.00000 -0.00000 -0.00000 0.07026 D59 3.13785 -0.00000 0.00000 0.00000 0.00000 3.13785 D60 -0.05385 0.00000 0.00000 0.00000 0.00000 -0.05385 D61 0.05274 0.00000 0.00000 0.00000 0.00000 0.05274 D62 -3.13896 0.00000 0.00000 0.00000 0.00000 -3.13896 D63 -3.10807 0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08496 -0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 -0.00000 0.00000 -0.00000 -0.00000 0.08437 D66 -3.00578 -0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00000 -0.00000 0.08269 D72 -3.11815 0.00000 0.00000 -0.00001 -0.00001 -3.11816 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13212 -0.00000 0.00000 0.00000 0.00000 -3.13212 D78 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D79 -3.09282 0.00000 0.00000 0.00003 0.00003 -3.09278 D80 0.04959 0.00000 0.00000 0.00003 0.00003 0.04962 D81 0.05905 0.00000 0.00000 0.00004 0.00004 0.05909 D82 -3.08173 0.00000 0.00000 0.00003 0.00003 -3.08169 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.750474D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200588 5.357298 7.722654 2 9 0 -0.349900 7.417969 1.469584 3 9 0 2.952301 10.149497 4.814119 4 8 0 2.729722 5.925650 5.047757 5 1 0 1.785110 5.732442 4.980043 6 7 0 5.158139 6.088268 1.631993 7 7 0 4.906025 8.150104 2.525597 8 7 0 4.745839 7.199211 3.471120 9 7 0 1.882666 7.727846 8.746253 10 7 0 -0.105212 9.146641 15.942558 11 6 0 5.151709 7.433650 1.444602 12 6 0 4.894482 5.980058 2.920988 13 6 0 4.414064 7.548995 4.828432 14 6 0 2.914206 7.317104 5.135080 15 6 0 2.014234 8.094537 4.123083 16 6 0 1.193728 7.391123 3.236037 17 6 0 0.433845 8.105596 2.322565 18 6 0 0.417248 9.501119 2.306388 19 6 0 1.256613 10.199072 3.160024 20 6 0 2.045125 9.486329 4.023915 21 6 0 2.562518 7.842270 6.470884 22 6 0 2.206039 7.121810 7.593363 23 6 0 1.769402 5.504774 9.340493 24 6 0 1.643075 6.851461 9.725531 25 6 0 1.270719 7.321067 11.068400 26 6 0 1.070150 6.427767 12.128699 27 6 0 0.716201 6.893108 13.384934 28 6 0 0.558547 8.268829 13.596125 29 6 0 0.758816 9.171478 12.542722 30 6 0 1.112015 8.695791 11.291381 31 6 0 0.192544 8.752917 14.890569 32 1 0 5.339650 7.900368 0.486940 33 1 0 4.803676 5.067483 3.491987 34 1 0 1.168352 6.308375 3.198579 35 1 0 -0.298553 9.996223 1.649582 36 1 0 2.576505 8.920322 6.595970 37 1 0 1.619086 4.621717 9.947161 38 1 0 1.191696 5.359523 11.987081 39 1 0 0.562648 6.197427 14.202359 40 1 0 0.636376 10.235961 12.710052 41 1 0 1.268321 9.385563 10.469734 42 1 0 4.667998 8.597178 4.970543 43 1 0 4.998688 6.932077 5.515116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060612 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785333 4.951203 4.236155 0.000000 5 H 2.799156 4.441012 4.571678 0.966543 0.000000 6 N 6.810109 5.668595 5.611170 4.194174 4.765855 7 N 6.490651 5.410723 3.612747 4.005718 4.648602 8 N 5.286444 5.479102 3.704675 2.858753 3.632379 9 N 2.601601 7.617762 4.740273 4.200511 4.263273 10 N 9.340378 14.577900 11.584311 11.709326 11.636443 11 C 7.241152 5.501687 4.854571 4.595956 5.169858 12 C 5.540839 5.628295 4.973956 3.035176 3.737541 13 C 4.252003 5.830470 2.983214 2.349544 3.199101 14 C 3.323497 4.909218 2.850775 1.406344 1.951934 15 C 4.525938 3.617725 2.362279 2.463943 2.523166 16 C 5.027916 2.346032 3.632018 2.790916 2.478408 17 C 6.311536 1.347095 4.089987 4.177306 3.810507 18 C 7.048935 2.372397 3.624307 5.064248 4.818962 19 C 6.719484 3.629464 2.369356 4.898543 4.852068 20 C 5.545605 4.066800 1.373748 3.767672 3.882454 21 C 2.805888 5.803035 2.867071 2.393048 2.697840 22 C 1.769251 6.642380 4.177080 2.860971 2.989476 23 C 1.680796 8.372752 6.592478 4.418929 4.366418 24 C 2.560246 8.511965 6.059132 4.890756 4.877708 25 C 3.989368 9.735146 7.067090 6.350119 6.313194 26 C 4.673010 10.798786 8.420026 7.290133 7.217889 27 C 6.051738 11.974457 9.437324 8.631266 8.551720 28 C 6.758030 12.190252 9.294654 9.125737 9.065020 29 C 6.313456 11.265808 8.093157 8.402045 8.371043 30 C 5.006630 10.011879 6.888747 7.019508 7.004819 31 C 8.181777 13.498118 10.540471 10.550434 10.482274 32 H 8.287127 5.793900 5.429779 5.613580 6.125571 33 H 4.975802 6.014503 5.567988 2.730963 3.430484 34 H 4.736805 2.554547 4.532843 2.450268 1.971219 35 H 8.040369 2.585040 4.539366 6.106358 5.797711 36 H 3.755778 6.091039 2.197063 3.374685 3.660615 37 H 2.414053 9.141403 7.660413 5.190175 5.092498 38 H 4.382147 10.827349 8.803123 7.130235 7.042003 39 H 6.736115 12.823651 10.462712 9.411525 9.314598 40 H 7.149983 11.630217 8.229018 9.037237 9.019663 41 H 4.964120 9.353757 5.950241 6.595796 6.614308 42 H 4.915186 6.231096 2.319004 3.301506 4.064215 43 H 3.896474 6.723824 3.876969 2.525772 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001852 6.929326 6.025301 0.000000 10 N 15.551488 14.356895 13.522646 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005454 15.516452 12 C 1.320126 2.205802 1.345761 6.786716 14.303338 13 C 3.592297 2.430310 1.440389 4.667899 12.103723 14 C 4.337844 3.386832 2.477406 3.778010 11.369506 15 C 4.484951 3.304165 2.947598 4.639556 12.054002 16 C 4.470675 3.855117 3.565051 5.563317 12.892818 17 C 5.183189 4.477007 4.553461 6.595874 13.670354 18 C 5.880340 4.692804 5.039055 6.838407 13.650779 19 C 5.869880 4.233081 4.612011 6.140428 12.897882 20 C 5.192202 3.495025 3.581947 5.041739 12.115832 21 C 5.764428 4.599138 3.765501 2.377520 9.926268 22 C 6.732091 5.833487 4.842465 1.342015 8.896678 23 C 8.440675 7.954809 6.795575 2.303909 7.769468 24 C 8.856834 8.010765 6.990403 1.335829 6.853888 25 C 10.279961 9.321064 8.355236 2.435634 5.383617 26 C 11.269771 10.483317 9.437133 3.713667 4.829004 27 C 12.590084 11.707257 10.705858 4.855387 3.506362 28 C 13.001982 11.894168 11.008779 5.056402 2.591694 29 C 12.161589 10.889689 10.103472 4.214295 3.507998 30 C 10.792316 9.567196 8.752195 2.829928 4.828908 31 C 14.406503 13.246615 12.391542 6.454448 1.162050 32 H 2.151231 2.099171 3.122429 8.955264 16.433984 33 H 2.151099 3.232173 2.132615 6.573975 13.991191 34 H 4.291974 4.220790 3.696794 5.770774 13.118183 35 H 6.711774 5.591349 6.048733 7.763118 14.319509 36 H 6.271079 4.752666 4.175275 2.554825 9.726332 37 H 9.155200 8.850598 7.639317 3.340612 7.706681 38 H 11.112678 10.540553 9.409462 4.073004 5.627613 39 H 13.384490 12.610497 11.561235 5.818395 3.488867 40 H 12.663850 11.238497 10.557813 4.853409 3.490797 41 H 10.203358 8.824317 8.115040 2.468974 5.647608 42 H 4.204853 2.496856 2.051497 4.771772 11.977920 43 H 3.976944 3.229458 2.076828 4.558847 11.818868 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560140 1.561567 0.000000 16 C 4.344727 3.973152 3.595999 2.563569 1.398167 17 C 4.845675 4.977279 4.736171 3.831991 2.395749 18 C 5.237577 5.728981 5.113319 4.359612 2.798074 19 C 5.075628 5.575958 4.447021 3.867067 2.435270 20 C 4.529592 4.650722 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424133 22 C 6.825063 5.510210 3.564086 2.565696 3.609132 23 C 8.803730 7.155562 5.615316 4.720235 5.829939 24 C 9.012394 7.591627 5.669789 4.785900 5.750689 25 C 10.377487 9.017221 6.990691 6.156732 7.027695 26 C 11.481325 9.980375 8.107576 7.287123 8.231604 27 C 12.749017 11.304241 9.344415 8.548163 9.429221 28 C 13.017456 11.747227 9.604978 8.834262 9.585819 29 C 12.061750 10.948363 8.689278 7.934580 8.580571 30 C 10.717797 9.578400 7.347678 6.561152 7.249828 31 C 14.391935 13.155525 10.978035 10.229299 10.940328 32 H 1.081787 3.132148 4.452946 5.275242 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495532 3.750853 3.837995 2.795636 2.181880 35 H 6.026122 6.686828 6.188923 5.445016 3.883761 36 H 5.947979 5.246300 2.895056 2.195119 2.667066 37 H 9.627040 7.870223 6.525507 5.665560 6.792386 38 H 11.451095 9.812734 8.150073 7.331377 8.366561 39 H 13.614260 12.086413 10.224023 9.433931 10.358472 40 H 12.455984 11.492169 9.143886 8.431396 8.956575 41 H 10.017169 9.040469 6.715130 5.953654 6.519441 42 H 3.744333 3.331859 1.087827 2.177487 2.830778 43 H 4.104153 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541377 4.670025 4.969606 4.268688 2.993038 22 C 4.481472 5.647107 6.067371 5.479549 4.284601 23 C 6.415146 7.602585 8.202300 7.778020 6.647917 24 C 6.527379 7.605195 7.972893 7.379820 6.293854 25 C 7.833054 8.820741 9.069393 8.415790 7.410319 26 C 8.945544 9.968964 10.312592 9.731117 8.717390 27 C 10.172323 11.132199 11.385309 10.759657 9.804056 28 C 10.416584 11.275431 11.357669 10.636039 9.763166 29 C 9.485420 10.280725 10.247334 9.451919 8.621125 30 C 8.160723 9.013762 9.047726 8.270413 7.369648 31 C 11.776458 12.586976 12.608406 11.867152 11.047810 32 H 5.000553 5.242000 5.486605 5.394498 5.087176 33 H 4.300760 5.449138 6.348505 6.247005 5.236292 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395629 2.136302 1.090364 2.177412 3.374948 36 H 3.942039 4.849408 4.837379 3.896543 2.686670 37 H 7.272531 8.466207 9.145183 8.792241 7.676639 38 H 8.983773 10.075621 10.557860 10.066896 9.009488 39 H 11.049135 12.032756 12.347050 11.765540 10.798858 40 H 9.907609 10.605629 10.431886 9.570219 8.831506 41 H 7.503981 8.289212 8.208404 7.354849 6.493240 42 H 4.066157 5.018117 5.097422 4.181100 2.926800 43 H 4.458995 5.692742 6.155120 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380616 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019871 4.726648 3.019099 2.506586 1.400873 27 C 7.218995 5.984497 4.403885 3.775190 2.420118 28 C 7.413968 6.329536 5.216950 4.262233 2.791923 29 C 6.472044 5.549031 4.971948 3.755124 2.420680 30 C 5.105845 4.165290 3.797461 2.476987 1.401704 31 C 8.794155 7.743635 6.621197 5.691853 4.221567 32 H 6.597228 7.805570 9.842304 10.005820 11.351611 33 H 4.647156 5.271553 6.603262 7.213116 8.658086 34 H 3.873566 4.588311 6.223355 6.566690 7.935371 35 H 6.005846 7.061428 9.143285 8.881464 9.916310 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202550 4.841415 2.712798 2.746676 2.167458 39 H 8.153570 6.872703 5.057051 4.651567 3.403768 40 H 6.954639 6.192115 5.917922 4.623381 3.405000 41 H 4.477444 3.778545 4.072688 2.667574 2.149546 42 H 2.693317 3.888077 6.087799 5.899797 7.096043 43 H 2.770715 3.486259 5.205669 5.384629 6.699852 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487102 13.738599 13.958704 12.959229 11.629339 33 H 9.506964 10.858672 11.417676 10.729374 9.360744 34 H 8.931458 10.213138 10.598311 9.781518 8.437795 35 H 11.154331 12.181032 12.101173 10.975369 9.830825 36 H 6.252441 7.325323 7.314285 6.223418 4.923619 37 H 2.884832 4.218140 5.266982 5.308232 4.319968 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145392 1.084122 42 H 8.300003 9.451060 9.560129 8.541043 7.253119 43 H 7.708904 8.959645 9.316891 8.507566 7.182071 31 32 33 34 35 31 C 0.000000 32 H 15.319401 0.000000 33 H 12.836379 4.164470 0.000000 34 H 11.984599 5.223711 3.852465 0.000000 35 H 13.308295 6.126474 7.329371 4.260449 0.000000 36 H 8.632014 6.782000 5.425806 4.510813 5.821536 37 H 6.598417 10.681195 7.211767 6.970749 10.070376 38 H 4.576424 12.486579 9.235709 8.839607 11.427323 39 H 2.672291 14.623012 11.574764 11.020997 13.143239 40 H 2.674147 13.303392 11.360118 10.304225 11.102503 41 H 4.593617 10.882909 8.934960 7.896124 8.979036 42 H 10.883973 4.586867 3.829267 4.541586 6.136183 43 H 10.691753 5.131900 2.758223 4.519604 7.238239 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607652 2.210949 0.000000 39 H 8.326280 4.658931 2.450559 0.000000 40 H 6.548054 6.333958 4.960919 4.306063 0.000000 41 H 4.115075 4.805242 4.303163 4.959302 2.478216 42 H 2.668479 7.061649 8.473423 10.384563 8.879166 43 H 3.314865 6.033448 7.671535 9.781940 9.039498 41 42 43 41 H 0.000000 42 H 6.513099 0.000000 43 H 6.669593 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585081 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6471898515 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000034 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3206 1057. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1951 1834. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000194 0.000000070 0.000000183 2 9 -0.000001529 -0.000000402 0.000000717 3 9 -0.000000526 -0.000000213 -0.000000448 4 8 -0.000000558 -0.000000175 -0.000000016 5 1 -0.000000607 -0.000000159 0.000000264 6 7 -0.000001486 -0.000000508 -0.000000721 7 7 -0.000001207 -0.000000446 -0.000000820 8 7 -0.000000969 -0.000000355 -0.000000699 9 7 0.000000528 0.000000175 0.000000044 10 7 0.000002577 0.000000828 0.000000489 11 6 -0.000001567 -0.000000556 -0.000000826 12 6 -0.000001185 -0.000000407 -0.000000617 13 6 -0.000000598 -0.000000254 -0.000000619 14 6 -0.000000483 -0.000000143 -0.000000229 15 6 -0.000000757 -0.000000282 0.000000045 16 6 -0.000001035 -0.000000297 0.000000291 17 6 -0.000001266 -0.000000336 0.000000436 18 6 -0.000001224 -0.000000323 0.000000348 19 6 -0.000000999 -0.000000341 0.000000024 20 6 -0.000000760 -0.000000194 -0.000000153 21 6 -0.000000117 -0.000000023 -0.000000180 22 6 0.000000140 0.000000032 0.000000074 23 6 0.000000629 0.000000219 0.000000264 24 6 0.000000788 0.000000240 0.000000250 25 6 0.000001150 0.000000397 0.000000255 26 6 0.000001426 0.000000477 0.000000405 27 6 0.000001787 0.000000588 0.000000468 28 6 0.000001897 0.000000599 0.000000389 29 6 0.000001636 0.000000521 0.000000254 30 6 0.000001269 0.000000392 0.000000193 31 6 0.000002257 0.000000744 0.000000486 32 1 -0.000001794 -0.000000634 -0.000000916 33 1 -0.000001024 -0.000000365 -0.000000524 34 1 -0.000001076 -0.000000291 0.000000388 35 1 -0.000001417 -0.000000389 0.000000493 36 1 -0.000000051 -0.000000029 -0.000000220 37 1 0.000000770 0.000000268 0.000000402 38 1 0.000001351 0.000000461 0.000000471 39 1 0.000002003 0.000000664 0.000000568 40 1 0.000001699 0.000000542 0.000000204 41 1 0.000001051 0.000000329 0.000000103 42 1 -0.000000518 -0.000000228 -0.000000787 43 1 -0.000000399 -0.000000196 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002577 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000015 Search for a local minimum. Step number 116 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 116 DE= 7.73D-12 DEPred=-1.75D-12 R=-4.42D+00 Trust test=-4.42D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00068 0.00276 0.00381 0.00509 0.00669 Eigenvalues --- 0.01159 0.01498 0.01578 0.01714 0.01801 Eigenvalues --- 0.01810 0.01857 0.01975 0.02074 0.02078 Eigenvalues --- 0.02112 0.02134 0.02140 0.02149 0.02183 Eigenvalues --- 0.02195 0.02200 0.02212 0.02222 0.02353 Eigenvalues --- 0.02383 0.02432 0.02492 0.02511 0.02563 Eigenvalues --- 0.02782 0.03843 0.04718 0.04961 0.05503 Eigenvalues --- 0.05753 0.06126 0.06762 0.07068 0.07389 Eigenvalues --- 0.07641 0.08540 0.09350 0.11442 0.12720 Eigenvalues --- 0.15019 0.15344 0.15778 0.15868 0.15994 Eigenvalues --- 0.16000 0.16006 0.16038 0.16080 0.16130 Eigenvalues --- 0.16186 0.16279 0.19036 0.21099 0.22084 Eigenvalues --- 0.22721 0.22991 0.23341 0.23701 0.23827 Eigenvalues --- 0.23866 0.24147 0.24256 0.24825 0.25019 Eigenvalues --- 0.25154 0.25673 0.25892 0.26641 0.26848 Eigenvalues --- 0.27647 0.28808 0.32249 0.33771 0.34351 Eigenvalues --- 0.34483 0.34713 0.34992 0.35251 0.35359 Eigenvalues --- 0.35369 0.35392 0.35451 0.35545 0.35819 Eigenvalues --- 0.35901 0.35930 0.36221 0.36556 0.40111 Eigenvalues --- 0.40603 0.40948 0.41237 0.42058 0.42538 Eigenvalues --- 0.43409 0.44356 0.44944 0.45717 0.45961 Eigenvalues --- 0.46685 0.46822 0.47100 0.47924 0.49071 Eigenvalues --- 0.50212 0.50887 0.51681 0.52573 0.52581 Eigenvalues --- 0.53634 0.54581 0.55024 0.55885 0.57356 Eigenvalues --- 0.60152 0.66915 1.26760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-5.72088149D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.79122968D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 -0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 -0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 -0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84598 -0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09312 -0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 -0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 -0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 -0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 -0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 -0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 -0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00001 0.00001 3.13751 D5 -2.86447 -0.00000 0.00000 0.00001 0.00001 -2.86446 D6 -0.76026 0.00000 0.00000 0.00001 0.00001 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 0.00000 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0.00000 0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08437 0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 -0.00000 0.00000 -0.00000 -0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 -0.00000 -0.00000 3.05114 D69 3.06302 0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 -0.00000 -0.00000 -0.04059 D71 0.08269 -0.00000 0.00000 0.00001 0.00001 0.08270 D72 -3.11816 0.00000 0.00000 0.00001 0.00001 -3.11815 D73 -3.06582 -0.00000 0.00000 0.00000 0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 0.00001 0.00001 0.01652 D75 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D76 3.13500 -0.00000 0.00000 0.00000 0.00000 3.13500 D77 -3.13212 0.00000 0.00000 -0.00001 -0.00001 -3.13213 D78 -0.00026 -0.00000 0.00000 -0.00001 -0.00001 -0.00026 D79 -3.09278 -0.00000 0.00000 -0.00008 -0.00008 -3.09286 D80 0.04962 -0.00000 0.00000 -0.00008 -0.00008 0.04955 D81 0.05909 -0.00000 0.00000 -0.00008 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D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-9.699461D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200624 5.357294 7.722661 2 9 0 -0.349930 7.417931 1.469632 3 9 0 2.952298 10.149493 4.814112 4 8 0 2.729758 5.925645 5.047763 5 1 0 1.785149 5.732427 4.980052 6 7 0 5.158136 6.088296 1.631969 7 7 0 4.906013 8.150127 2.525582 8 7 0 4.745846 7.199230 3.471104 9 7 0 1.882684 7.727842 8.746254 10 7 0 -0.105248 9.146656 15.942539 11 6 0 5.151692 7.433679 1.444582 12 6 0 4.894494 5.980081 2.920967 13 6 0 4.414081 7.549007 4.828420 14 6 0 2.914229 7.317101 5.135083 15 6 0 2.014237 8.094524 4.123095 16 6 0 1.193723 7.391101 3.236063 17 6 0 0.433822 8.105566 2.322600 18 6 0 0.417214 9.501089 2.306420 19 6 0 1.256586 10.199051 3.160041 20 6 0 2.045116 9.486315 4.023923 21 6 0 2.562544 7.842266 6.470887 22 6 0 2.206065 7.121806 7.593367 23 6 0 1.769426 5.504771 9.340498 24 6 0 1.643089 6.851458 9.725532 25 6 0 1.270721 7.321067 11.068397 26 6 0 1.070057 6.427764 12.128675 27 6 0 0.716098 6.893109 13.384906 28 6 0 0.558529 8.268837 13.596114 29 6 0 0.758894 9.171489 12.542731 30 6 0 1.112101 8.695798 11.291395 31 6 0 0.192517 8.752929 14.890554 32 1 0 5.339620 7.900401 0.486920 33 1 0 4.803701 5.067502 3.491964 34 1 0 1.168353 6.308353 3.198608 35 1 0 -0.298602 9.996186 1.649624 36 1 0 2.576527 8.920318 6.595973 37 1 0 1.619116 4.621713 9.947165 38 1 0 1.191529 5.359514 11.987044 39 1 0 0.562469 6.197424 14.202314 40 1 0 0.636520 10.235978 12.710075 41 1 0 1.268480 9.385573 10.469764 42 1 0 4.668006 8.597193 4.970531 43 1 0 4.998718 6.932094 5.515097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060590 0.000000 3 F 5.655957 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799152 4.441006 4.571679 0.966543 0.000000 6 N 6.810123 5.668605 5.611156 4.194177 4.765852 7 N 6.490661 5.410738 3.612732 4.005721 4.648601 8 N 5.286457 5.479111 3.704664 2.858755 3.632377 9 N 2.601601 7.617732 4.740275 4.200511 4.263271 10 N 9.340380 14.577840 11.584307 11.709327 11.636438 11 C 7.241164 5.501702 4.854555 4.595959 5.169856 12 C 5.540855 5.628301 4.973944 3.035178 3.737538 13 C 4.252015 5.830475 2.983209 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525930 3.617724 2.362279 2.463943 2.523164 16 C 5.027900 2.346032 3.632018 2.790917 2.478402 17 C 6.311518 1.347095 4.089987 4.177307 3.810502 18 C 7.048919 2.372398 3.624307 5.064249 4.818959 19 C 6.719473 3.629463 2.369356 4.898543 4.852066 20 C 5.545599 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803027 2.867073 2.393048 2.697842 22 C 1.769250 6.642360 4.177082 2.860971 2.989475 23 C 1.680796 8.372716 6.592480 4.418931 4.366413 24 C 2.560247 8.511927 6.059134 4.890757 4.877704 25 C 3.989369 9.735100 7.067091 6.350120 6.313189 26 C 4.673012 10.798703 8.420031 7.290134 7.217871 27 C 6.051740 11.974373 9.437327 8.631267 8.551703 28 C 6.758032 12.190197 9.294652 9.125738 9.065015 29 C 6.313457 11.265789 8.093150 8.402046 8.371050 30 C 5.006630 10.011868 6.888740 7.019509 7.004828 31 C 8.181779 13.498059 10.540468 10.550434 10.482268 32 H 8.287137 5.793917 5.429761 5.613584 6.125570 33 H 4.975821 6.014505 5.567980 2.730963 3.430480 34 H 4.736788 2.554546 4.532844 2.450271 1.971210 35 H 8.040350 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091034 2.197067 3.374685 3.660619 37 H 2.414052 9.141365 7.660415 5.190175 5.092492 38 H 4.382150 10.827241 8.803134 7.130237 7.041974 39 H 6.736117 12.823546 10.462718 9.411526 9.314574 40 H 7.149984 11.630221 8.229006 9.037237 9.019677 41 H 4.964121 9.353782 5.950229 6.595797 6.614330 42 H 4.915195 6.231102 2.318999 3.301506 4.064215 43 H 3.896494 6.723828 3.876966 2.525770 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001859 6.929330 6.025308 0.000000 10 N 15.551501 14.356899 13.522658 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005458 15.516458 12 C 1.320126 2.205803 1.345761 6.786726 14.303355 13 C 3.592297 2.430310 1.440389 4.667909 12.103737 14 C 4.337843 3.386832 2.477406 3.778009 11.369505 15 C 4.484948 3.304166 2.947597 4.639544 12.053981 16 C 4.470681 3.855127 3.565057 5.563296 12.892782 17 C 5.183193 4.477017 4.553466 6.595848 13.670304 18 C 5.880338 4.692808 5.039057 6.838382 13.650727 19 C 5.869873 4.233078 4.612008 6.140411 12.897844 20 C 5.192193 3.495019 3.581942 5.041729 12.115810 21 C 5.764428 4.599137 3.765501 2.377520 9.926265 22 C 6.732097 5.833491 4.842472 1.342015 8.896677 23 C 8.440692 7.954820 6.795591 2.303909 7.769471 24 C 8.856847 8.010774 6.990416 1.335829 6.853889 25 C 10.279975 9.321071 8.355249 2.435633 5.383617 26 C 11.269803 10.483343 9.437167 3.713669 4.829004 27 C 12.590113 11.707280 10.705889 4.855388 3.506361 28 C 13.001996 11.894174 11.008792 5.056401 2.591694 29 C 12.161585 10.889677 10.103466 4.214292 3.507998 30 C 10.792311 9.567183 8.752186 2.829925 4.828909 31 C 14.406516 13.246620 12.391554 6.454446 1.162050 32 H 2.151231 2.099171 3.122429 8.955266 16.433986 33 H 2.151099 3.232173 2.132615 6.573988 13.991215 34 H 4.291987 4.220806 3.696805 5.770754 13.118148 35 H 6.711773 5.591355 6.048735 7.763089 14.319445 36 H 6.271075 4.752660 4.175271 2.554824 9.726328 37 H 9.155218 8.850610 7.639333 3.340613 7.706688 38 H 11.112726 10.540597 9.409515 4.073008 5.627612 39 H 13.384530 12.610531 11.561277 5.818397 3.488867 40 H 12.663834 11.238471 10.557792 4.853405 3.490798 41 H 10.203337 8.824285 8.115012 2.468968 5.647608 42 H 4.204853 2.496856 2.051497 4.771780 11.977931 43 H 3.976945 3.229458 2.076828 4.558866 11.818896 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257511 1.548347 0.000000 15 C 4.177891 3.769862 2.560141 1.561567 0.000000 16 C 4.344736 3.973156 3.596003 2.563570 1.398167 17 C 4.845683 4.977281 4.736175 3.831991 2.395749 18 C 5.237579 5.728979 5.113321 4.359612 2.798073 19 C 5.075621 5.575952 4.447021 3.867067 2.435270 20 C 4.529583 4.650715 3.164233 2.587571 1.395662 21 C 5.668718 4.637635 2.492365 1.477787 2.424129 22 C 6.825067 5.510219 3.564094 2.565697 3.609123 23 C 8.803743 7.155582 5.615331 4.720236 5.829927 24 C 9.012403 7.591643 5.669804 4.785901 5.750675 25 C 10.377496 9.017238 6.990706 6.156732 7.027679 26 C 11.481352 9.980412 8.107613 7.287127 8.231578 27 C 12.749041 11.304275 9.344449 8.548166 9.429195 28 C 13.017463 11.747244 9.604992 8.834261 9.585800 29 C 12.061740 10.948362 8.689271 7.934576 8.580561 30 C 10.717786 9.578396 7.347668 6.561147 7.249821 31 C 14.391941 13.155542 10.978048 10.229298 10.940307 32 H 1.081787 3.132148 4.452946 5.275242 4.931290 33 H 3.148279 1.080315 2.845310 3.366101 4.164409 34 H 4.495548 3.750863 3.838002 2.795637 2.181880 35 H 6.026125 6.686827 6.188926 5.445016 3.883761 36 H 5.947974 5.246297 2.895054 2.195119 2.667064 37 H 9.627054 7.870243 6.525521 5.665560 6.792373 38 H 11.451138 9.812788 8.150130 7.331386 8.366530 39 H 13.614295 12.086459 10.224068 9.433936 10.358440 40 H 12.455961 11.492155 9.143864 8.431388 8.956570 41 H 10.017142 9.040448 6.715098 5.953645 6.519446 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765267 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541370 4.670018 4.969600 4.268684 2.993036 22 C 4.481457 5.647090 6.067355 5.479537 4.284594 23 C 6.415122 7.602556 8.202273 7.778002 6.647907 24 C 6.527354 7.605164 7.972863 7.379799 6.293842 25 C 7.833025 8.820703 9.069355 8.415764 7.410304 26 C 8.945493 9.968898 10.312527 9.731073 8.717367 27 C 10.172273 11.132132 11.385243 10.759612 9.804031 28 C 10.416551 11.275386 11.357623 10.636006 9.763147 29 C 9.485406 10.280708 10.247315 9.451902 8.621113 30 C 8.160714 9.013752 9.047714 8.270402 7.369639 31 C 11.776423 12.586928 12.608356 11.867116 11.047789 32 H 5.000563 5.242010 5.486607 5.394491 5.087167 33 H 4.300760 5.449137 6.348502 6.246999 5.236285 34 H 1.083692 2.130000 3.399084 3.891889 3.398427 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849404 4.837375 3.896541 2.686670 37 H 7.272507 8.466177 9.145155 8.792223 7.676629 38 H 8.983708 10.075535 10.557779 10.066843 9.009462 39 H 11.049073 12.032671 12.346968 11.765484 10.798829 40 H 9.907608 10.605630 10.431884 9.570214 8.831499 41 H 7.503995 8.289231 8.208422 7.354858 6.493242 42 H 4.066163 5.018122 5.097425 4.181101 2.926800 43 H 4.458998 5.692745 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524176 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019100 2.506587 1.400873 27 C 7.218997 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216953 4.262233 2.791924 29 C 6.472039 5.549028 4.971951 3.755124 2.420680 30 C 5.105839 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621200 5.691853 4.221568 32 H 6.597226 7.805573 9.842315 10.005827 11.351617 33 H 4.647158 5.271564 6.603285 7.213137 8.658108 34 H 3.873560 4.588297 6.223331 6.566664 7.935342 35 H 6.005839 7.061409 9.143253 8.881428 9.916265 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943646 38 H 6.202559 4.841421 2.712798 2.746678 2.167458 39 H 8.153574 6.872705 5.057052 4.651567 3.403768 40 H 6.954631 6.192111 5.917925 4.623381 3.405000 41 H 4.477434 3.778540 4.072691 2.667574 2.149547 42 H 2.693317 3.888084 6.087812 5.899810 7.096056 43 H 2.770720 3.486274 5.205696 5.384655 6.699880 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487124 13.738618 13.958708 12.959217 11.629327 33 H 9.507007 10.858713 11.417700 10.729379 9.360746 34 H 8.931407 10.213087 10.598279 9.781506 8.437788 35 H 11.154253 12.180950 12.101116 10.975345 9.830810 36 H 6.252445 7.325325 7.314282 6.223409 4.923610 37 H 2.884834 4.218144 5.266989 5.308240 4.319975 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300042 9.451095 9.560141 8.541030 7.253103 43 H 7.708965 8.959701 9.316919 8.507564 7.182065 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836403 4.164470 0.000000 34 H 11.984565 5.223728 3.852470 0.000000 35 H 13.308234 6.126479 7.329368 4.260448 0.000000 36 H 8.632010 6.781994 5.425805 4.510810 5.821531 37 H 6.598425 10.681207 7.211792 6.970723 10.070342 38 H 4.576424 12.486618 9.235770 8.839539 11.427225 39 H 2.672291 14.623041 11.574817 11.020933 13.143138 40 H 2.674147 13.303367 11.360110 10.304227 11.102501 41 H 4.593617 10.882881 8.934944 7.896140 8.979057 42 H 10.883984 4.586867 3.829268 4.541593 6.136187 43 H 10.691781 5.131900 2.758224 4.519609 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607662 2.210947 0.000000 39 H 8.326284 4.658933 2.450557 0.000000 40 H 6.548040 6.333966 4.960918 4.306063 0.000000 41 H 4.115059 4.805249 4.303163 4.959302 2.478216 42 H 2.668474 7.061662 8.473484 10.384612 8.879135 43 H 3.314866 6.033473 7.671623 9.782013 9.039476 41 42 43 41 H 0.000000 42 H 6.513055 0.000000 43 H 6.669555 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167519 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6476476840 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000077 -0.000044 0.000025 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2039 752. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3218 1007. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000120 0.000000066 0.000000217 2 9 -0.000001521 -0.000000403 0.000000713 3 9 -0.000000496 -0.000000193 -0.000000439 4 8 -0.000000564 -0.000000211 -0.000000052 5 1 -0.000000563 -0.000000146 0.000000272 6 7 -0.000001525 -0.000000553 -0.000000734 7 7 -0.000001267 -0.000000499 -0.000000840 8 7 -0.000000926 -0.000000398 -0.000000675 9 7 0.000000533 0.000000131 0.000000024 10 7 0.000002578 0.000000831 0.000000506 11 6 -0.000001489 -0.000000475 -0.000000844 12 6 -0.000001181 -0.000000384 -0.000000592 13 6 -0.000000622 -0.000000238 -0.000000616 14 6 -0.000000475 -0.000000110 -0.000000148 15 6 -0.000000733 -0.000000286 0.000000042 16 6 -0.000001038 -0.000000245 0.000000252 17 6 -0.000001310 -0.000000375 0.000000431 18 6 -0.000001245 -0.000000432 0.000000281 19 6 -0.000000967 -0.000000155 0.000000053 20 6 -0.000000796 -0.000000278 -0.000000090 21 6 -0.000000144 -0.000000094 -0.000000133 22 6 0.000000229 0.000000136 0.000000056 23 6 0.000000640 0.000000235 0.000000280 24 6 0.000000696 0.000000246 0.000000223 25 6 0.000001187 0.000000375 0.000000292 26 6 0.000001458 0.000000476 0.000000362 27 6 0.000001809 0.000000594 0.000000474 28 6 0.000001905 0.000000602 0.000000353 29 6 0.000001600 0.000000544 0.000000256 30 6 0.000001252 0.000000371 0.000000180 31 6 0.000002249 0.000000756 0.000000495 32 1 -0.000001787 -0.000000635 -0.000000931 33 1 -0.000001026 -0.000000358 -0.000000509 34 1 -0.000001084 -0.000000298 0.000000397 35 1 -0.000001434 -0.000000389 0.000000476 36 1 -0.000000062 -0.000000042 -0.000000243 37 1 0.000000788 0.000000280 0.000000422 38 1 0.000001393 0.000000449 0.000000447 39 1 0.000002016 0.000000667 0.000000574 40 1 0.000001687 0.000000533 0.000000205 41 1 0.000001035 0.000000329 0.000000093 42 1 -0.000000491 -0.000000233 -0.000000788 43 1 -0.000000426 -0.000000191 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002578 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000026 Search for a local minimum. Step number 117 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 117 DE= 1.91D-11 DEPred=-9.70D-12 R=-1.97D+00 Trust test=-1.97D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00070 0.00271 0.00381 0.00506 0.00670 Eigenvalues --- 0.01156 0.01494 0.01578 0.01715 0.01804 Eigenvalues --- 0.01808 0.01852 0.01982 0.02075 0.02079 Eigenvalues --- 0.02114 0.02135 0.02140 0.02149 0.02183 Eigenvalues --- 0.02195 0.02200 0.02212 0.02222 0.02349 Eigenvalues --- 0.02384 0.02432 0.02495 0.02510 0.02569 Eigenvalues --- 0.02775 0.03850 0.04705 0.04967 0.05503 Eigenvalues --- 0.05760 0.06122 0.06763 0.07070 0.07374 Eigenvalues --- 0.07640 0.08539 0.09353 0.11482 0.12729 Eigenvalues --- 0.15034 0.15344 0.15783 0.15869 0.15994 Eigenvalues --- 0.16001 0.16006 0.16040 0.16080 0.16130 Eigenvalues --- 0.16185 0.16287 0.19054 0.21113 0.22083 Eigenvalues --- 0.22722 0.22993 0.23350 0.23697 0.23843 Eigenvalues --- 0.23867 0.24148 0.24260 0.24818 0.25019 Eigenvalues --- 0.25162 0.25676 0.25892 0.26616 0.26846 Eigenvalues --- 0.27628 0.28806 0.32252 0.33782 0.34349 Eigenvalues --- 0.34532 0.34716 0.34992 0.35253 0.35360 Eigenvalues --- 0.35369 0.35392 0.35450 0.35545 0.35826 Eigenvalues --- 0.35902 0.35934 0.36262 0.36556 0.40114 Eigenvalues --- 0.40613 0.40956 0.41241 0.42058 0.42538 Eigenvalues --- 0.43412 0.44339 0.44912 0.45717 0.45968 Eigenvalues --- 0.46686 0.46824 0.47104 0.47910 0.49072 Eigenvalues --- 0.50233 0.50879 0.51684 0.52574 0.52580 Eigenvalues --- 0.53625 0.54578 0.55065 0.55895 0.57357 Eigenvalues --- 0.60167 0.66975 1.26759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.18793197D-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: 0.43831 0.56169 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 -0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 -0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 -0.00000 0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 0.00000 2.53604 R14 2.52435 0.00000 -0.00000 0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 -0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 -0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 0.00000 2.79261 R23 2.64215 0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63742 0.00000 -0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63752 0.00000 -0.00000 0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 -0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 -0.00000 0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 -0.00000 0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 -0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 -0.00000 0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 -0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 -0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 -0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 -0.00000 0.00000 -0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 A1 1.55442 0.00000 -0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 -0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 0.00000 0.00000 -0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 -0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 -0.00000 -0.00000 -0.00000 -0.00000 2.25318 A8 1.95706 -0.00000 -0.00000 0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 -0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 -0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 -0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 -0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 -0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 -0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 -0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 -0.00000 -0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 -0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 -0.00000 -0.00000 -0.00000 1.95707 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-0.00361 D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 -0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.113590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200604 5.357296 7.722657 2 9 0 -0.349915 7.417953 1.469607 3 9 0 2.952301 10.149495 4.814116 4 8 0 2.729739 5.925648 5.047759 5 1 0 1.785128 5.732436 4.980047 6 7 0 5.158138 6.088280 1.631982 7 7 0 4.906019 8.150114 2.525589 8 7 0 4.745843 7.199219 3.471112 9 7 0 1.882674 7.727844 8.746253 10 7 0 -0.105229 9.146648 15.942549 11 6 0 5.151701 7.433662 1.444593 12 6 0 4.894489 5.980068 2.920979 13 6 0 4.414072 7.549000 4.828427 14 6 0 2.914217 7.317103 5.135081 15 6 0 2.014236 8.094531 4.123089 16 6 0 1.193726 7.391113 3.236050 17 6 0 0.433834 8.105584 2.322582 18 6 0 0.417232 9.501106 2.306405 19 6 0 1.256600 10.199063 3.160033 20 6 0 2.045121 9.486323 4.023919 21 6 0 2.562531 7.842268 6.470885 22 6 0 2.206051 7.121808 7.593365 23 6 0 1.769412 5.504773 9.340495 24 6 0 1.643081 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070109 6.427766 12.128688 27 6 0 0.716155 6.893109 13.384921 28 6 0 0.558538 8.268833 13.596119 29 6 0 0.758850 9.171483 12.542725 30 6 0 1.112053 8.695794 11.291386 31 6 0 0.192531 8.752922 14.890561 32 1 0 5.339636 7.900381 0.486930 33 1 0 4.803690 5.067491 3.491977 34 1 0 1.168352 6.308366 3.198592 35 1 0 -0.298577 9.996208 1.649604 36 1 0 2.576516 8.920320 6.595971 37 1 0 1.619098 4.621715 9.947162 38 1 0 1.191622 5.359519 11.987065 39 1 0 0.562569 6.197426 14.202339 40 1 0 0.636439 10.235969 12.710061 41 1 0 1.268390 9.385568 10.469747 42 1 0 4.668003 8.597185 4.970537 43 1 0 4.998702 6.932084 5.515107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060601 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441009 4.571678 0.966543 0.000000 6 N 6.810115 5.668602 5.611165 4.194175 4.765853 7 N 6.490656 5.410730 3.612741 4.005719 4.648600 8 N 5.286450 5.479107 3.704670 2.858754 3.632378 9 N 2.601601 7.617747 4.740274 4.200511 4.263272 10 N 9.340379 14.577870 11.584309 11.709327 11.636441 11 C 7.241157 5.501695 4.854565 4.595956 5.169857 12 C 5.540846 5.628300 4.973951 3.035177 3.737540 13 C 4.252009 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617725 2.362279 2.463943 2.523165 16 C 5.027908 2.346032 3.632018 2.790917 2.478405 17 C 6.311527 1.347095 4.089987 4.177306 3.810504 18 C 7.048927 2.372398 3.624307 5.064249 4.818960 19 C 6.719478 3.629464 2.369356 4.898543 4.852067 20 C 5.545602 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803030 2.867072 2.393048 2.697841 22 C 1.769251 6.642370 4.177081 2.860971 2.989476 23 C 1.680796 8.372734 6.592479 4.418930 4.366416 24 C 2.560246 8.511946 6.059133 4.890757 4.877706 25 C 3.989369 9.735123 7.067090 6.350120 6.313192 26 C 4.673011 10.798747 8.420028 7.290133 7.217881 27 C 6.051739 11.974418 9.437325 8.631267 8.551712 28 C 6.758031 12.190225 9.294653 9.125738 9.065017 29 C 6.313457 11.265797 8.093154 8.402046 8.371046 30 C 5.006630 10.011872 6.888744 7.019509 7.004822 31 C 8.181777 13.498089 10.540470 10.550434 10.482271 32 H 8.287131 5.793908 5.429771 5.613581 6.125570 33 H 4.975811 6.014507 5.567985 2.730963 3.430483 34 H 4.736796 2.554546 4.532843 2.450270 1.971215 35 H 8.040359 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091036 2.197065 3.374685 3.660617 37 H 2.414053 9.141384 7.660414 5.190175 5.092495 38 H 4.382148 10.827299 8.803127 7.130236 7.041990 39 H 6.736116 12.823602 10.462715 9.411526 9.314588 40 H 7.149983 11.630216 8.229013 9.037237 9.019669 41 H 4.964121 9.353766 5.950235 6.595797 6.614318 42 H 4.915191 6.231099 2.319002 3.301506 4.064215 43 H 3.896484 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025304 0.000000 10 N 15.551495 14.356897 13.522652 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786721 14.303346 13 C 3.592297 2.430310 1.440389 4.667904 12.103730 14 C 4.337844 3.386832 2.477406 3.778010 11.369506 15 C 4.484951 3.304165 2.947598 4.639549 12.053992 16 C 4.470680 3.855121 3.565055 5.563307 12.892801 17 C 5.183194 4.477012 4.553464 6.595861 13.670329 18 C 5.880342 4.692807 5.039058 6.838394 13.650752 19 C 5.869879 4.233081 4.612011 6.140419 12.897863 20 C 5.192200 3.495023 3.581946 5.041734 12.115821 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833488 4.842468 1.342015 8.896677 23 C 8.440682 7.954814 6.795582 2.303909 7.769469 24 C 8.856840 8.010769 6.990409 1.335829 6.853888 25 C 10.279968 9.321067 8.355242 2.435634 5.383617 26 C 11.269785 10.483329 9.437148 3.713668 4.829004 27 C 12.590097 11.707267 10.705872 4.855388 3.506362 28 C 13.001989 11.894171 11.008785 5.056402 2.591694 29 C 12.161587 10.889684 10.103470 4.214294 3.507998 30 C 10.792314 9.567191 8.752191 2.829927 4.828909 31 C 14.406509 13.246618 12.391548 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573981 13.991202 34 H 4.291981 4.220796 3.696800 5.770764 13.118166 35 H 6.711777 5.591353 6.048736 7.763102 14.319476 36 H 6.271078 4.752663 4.175274 2.554825 9.726330 37 H 9.155208 8.850604 7.639325 3.340612 7.706684 38 H 11.112699 10.540573 9.409486 4.073005 5.627612 39 H 13.384508 12.610513 11.561254 5.818396 3.488867 40 H 12.663844 11.238487 10.557804 4.853408 3.490798 41 H 10.203349 8.824303 8.115028 2.468972 5.647608 42 H 4.204853 2.496856 2.051497 4.771776 11.977926 43 H 3.976944 3.229458 2.076828 4.558856 11.818881 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344732 3.973156 3.596001 2.563570 1.398167 17 C 4.845680 4.977282 4.736173 3.831991 2.395749 18 C 5.237580 5.728983 5.113320 4.359612 2.798074 19 C 5.075627 5.575958 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825065 5.510214 3.564090 2.565697 3.609127 23 C 8.803736 7.155571 5.615323 4.720236 5.829932 24 C 9.012398 7.591634 5.669796 4.785900 5.750682 25 C 10.377491 9.017229 6.990698 6.156732 7.027687 26 C 11.481337 9.980392 8.107593 7.287125 8.231591 27 C 12.749028 11.304256 9.344431 8.548164 9.429208 28 C 13.017459 11.747235 9.604985 8.834262 9.585809 29 C 12.061746 10.948363 8.689276 7.934578 8.580565 30 C 10.717793 9.578399 7.347674 6.561150 7.249824 31 C 14.391938 13.155533 10.978041 10.229299 10.940318 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495539 3.750859 3.837999 2.795637 2.181880 35 H 6.026126 6.686830 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627046 7.870233 6.525514 5.665560 6.792379 38 H 11.451114 9.812758 8.150099 7.331381 8.366546 39 H 13.614276 12.086433 10.224043 9.433933 10.358457 40 H 12.455975 11.492164 9.143877 8.431393 8.956572 41 H 10.017157 9.040460 6.715116 5.953650 6.519442 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670021 4.969602 4.268685 2.993037 22 C 4.481464 5.647098 6.067362 5.479542 4.284597 23 C 6.415134 7.602571 8.202286 7.778010 6.647912 24 C 6.527367 7.605180 7.972877 7.379809 6.293848 25 C 7.833040 8.820722 9.069373 8.415776 7.410311 26 C 8.945520 9.968933 10.312561 9.731096 8.717379 27 C 10.172299 11.132167 11.385277 10.759635 9.804044 28 C 10.416568 11.275408 11.357646 10.636022 9.763156 29 C 9.485412 10.280715 10.247322 9.451909 8.621118 30 C 8.160717 9.013755 9.047718 8.270406 7.369643 31 C 11.776441 12.586953 12.608381 11.867133 11.047800 32 H 5.000558 5.242005 5.486608 5.394497 5.087173 33 H 4.300763 5.449140 6.348507 6.247005 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686669 37 H 7.272519 8.466192 9.145169 8.792231 7.676634 38 H 8.983743 10.075581 10.557822 10.066871 9.009476 39 H 11.049106 12.032716 12.347011 11.765513 10.798844 40 H 9.907607 10.605627 10.431881 9.570214 8.831502 41 H 7.503985 8.289218 8.208409 7.354850 6.493239 42 H 4.066160 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470535 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971949 3.755124 2.420680 30 C 5.105843 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805571 9.842309 10.005823 11.351614 33 H 4.647157 5.271558 6.603273 7.213126 8.658096 34 H 3.873563 4.588304 6.223343 6.566677 7.935357 35 H 6.005842 7.061418 9.143269 8.881445 9.916286 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240861 2.943643 38 H 6.202553 4.841417 2.712798 2.746677 2.167458 39 H 8.153572 6.872703 5.057051 4.651567 3.403768 40 H 6.954636 6.192113 5.917924 4.623381 3.405000 41 H 4.477440 3.778543 4.072689 2.667574 2.149547 42 H 2.693317 3.888081 6.087805 5.899803 7.096050 43 H 2.770718 3.486266 5.205682 5.384641 6.699865 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487112 13.738607 13.958706 12.959224 11.629334 33 H 9.506983 10.858690 11.417687 10.729377 9.360745 34 H 8.931434 10.213114 10.598296 9.781511 8.437790 35 H 11.154293 12.180992 12.101144 10.975354 9.830814 36 H 6.252443 7.325324 7.314283 6.223414 4.923615 37 H 2.884833 4.218142 5.266985 5.308235 4.319971 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300021 9.451076 9.560135 8.541039 7.253113 43 H 7.708932 8.959671 9.316904 8.507566 7.182069 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836390 4.164470 0.000000 34 H 11.984583 5.223718 3.852470 0.000000 35 H 13.308264 6.126479 7.329373 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821532 37 H 6.598421 10.681200 7.211779 6.970736 10.070358 38 H 4.576424 12.486596 9.235736 8.839576 11.427277 39 H 2.672291 14.623025 11.574787 11.020967 13.143191 40 H 2.674147 13.303382 11.360115 10.304225 11.102497 41 H 4.593617 10.882897 8.934953 7.896130 8.979041 42 H 10.883979 4.586868 3.829267 4.541590 6.136186 43 H 10.691767 5.131900 2.758222 4.519607 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607656 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548048 6.333962 4.960918 4.306063 0.000000 41 H 4.115068 4.805245 4.303163 4.959302 2.478216 42 H 2.668477 7.061655 8.473450 10.384585 8.879154 43 H 3.314865 6.033460 7.671574 9.781973 9.039489 41 42 43 41 H 0.000000 42 H 6.513081 0.000000 43 H 6.669577 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473892242 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000044 0.000025 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 3.85D-15 for 1711 224. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000173 0.000000073 0.000000180 2 9 -0.000001530 -0.000000401 0.000000720 3 9 -0.000000512 -0.000000194 -0.000000435 4 8 -0.000000561 -0.000000173 -0.000000015 5 1 -0.000000594 -0.000000158 0.000000264 6 7 -0.000001520 -0.000000507 -0.000000723 7 7 -0.000001214 -0.000000455 -0.000000811 8 7 -0.000000976 -0.000000344 -0.000000686 9 7 0.000000519 0.000000181 0.000000059 10 7 0.000002571 0.000000833 0.000000502 11 6 -0.000001537 -0.000000565 -0.000000829 12 6 -0.000001158 -0.000000411 -0.000000627 13 6 -0.000000585 -0.000000240 -0.000000639 14 6 -0.000000499 -0.000000161 -0.000000195 15 6 -0.000000771 -0.000000246 0.000000002 16 6 -0.000001033 -0.000000294 0.000000294 17 6 -0.000001271 -0.000000343 0.000000440 18 6 -0.000001231 -0.000000326 0.000000338 19 6 -0.000000998 -0.000000332 0.000000017 20 6 -0.000000776 -0.000000236 -0.000000139 21 6 -0.000000116 -0.000000044 -0.000000149 22 6 0.000000175 0.000000042 0.000000038 23 6 0.000000631 0.000000210 0.000000286 24 6 0.000000773 0.000000245 0.000000214 25 6 0.000001156 0.000000390 0.000000274 26 6 0.000001423 0.000000469 0.000000419 27 6 0.000001787 0.000000613 0.000000472 28 6 0.000001889 0.000000609 0.000000407 29 6 0.000001626 0.000000509 0.000000273 30 6 0.000001265 0.000000408 0.000000201 31 6 0.000002278 0.000000723 0.000000424 32 1 -0.000001795 -0.000000632 -0.000000913 33 1 -0.000001023 -0.000000367 -0.000000520 34 1 -0.000001074 -0.000000290 0.000000389 35 1 -0.000001412 -0.000000392 0.000000489 36 1 -0.000000053 -0.000000033 -0.000000229 37 1 0.000000774 0.000000272 0.000000409 38 1 0.000001363 0.000000457 0.000000460 39 1 0.000002005 0.000000667 0.000000562 40 1 0.000001700 0.000000537 0.000000202 41 1 0.000001051 0.000000328 0.000000098 42 1 -0.000000519 -0.000000230 -0.000000787 43 1 -0.000000406 -0.000000194 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002571 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000010 Search for a local minimum. Step number 118 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 118 DE= -2.64D-11 DEPred=-1.11D-11 R= 2.37D+00 Trust test= 2.37D+00 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00074 0.00279 0.00383 0.00508 0.00670 Eigenvalues --- 0.01160 0.01499 0.01577 0.01714 0.01802 Eigenvalues --- 0.01811 0.01857 0.01976 0.02074 0.02078 Eigenvalues --- 0.02113 0.02134 0.02140 0.02149 0.02183 Eigenvalues --- 0.02195 0.02200 0.02212 0.02222 0.02357 Eigenvalues --- 0.02385 0.02432 0.02492 0.02511 0.02565 Eigenvalues --- 0.02779 0.03844 0.04722 0.04966 0.05504 Eigenvalues --- 0.05763 0.06121 0.06762 0.07070 0.07391 Eigenvalues --- 0.07646 0.08540 0.09350 0.11435 0.12716 Eigenvalues --- 0.15009 0.15346 0.15778 0.15868 0.15994 Eigenvalues --- 0.16001 0.16006 0.16038 0.16081 0.16128 Eigenvalues --- 0.16184 0.16281 0.19054 0.21098 0.22083 Eigenvalues --- 0.22722 0.22990 0.23344 0.23695 0.23833 Eigenvalues --- 0.23866 0.24149 0.24258 0.24822 0.25020 Eigenvalues --- 0.25155 0.25680 0.25893 0.26636 0.26841 Eigenvalues --- 0.27644 0.28806 0.32257 0.33778 0.34349 Eigenvalues --- 0.34482 0.34707 0.34991 0.35250 0.35360 Eigenvalues --- 0.35369 0.35391 0.35451 0.35545 0.35818 Eigenvalues --- 0.35900 0.35932 0.36224 0.36556 0.40124 Eigenvalues --- 0.40593 0.40944 0.41230 0.42059 0.42538 Eigenvalues --- 0.43406 0.44355 0.44942 0.45717 0.45964 Eigenvalues --- 0.46683 0.46819 0.47099 0.47917 0.49071 Eigenvalues --- 0.50221 0.50887 0.51680 0.52564 0.52581 Eigenvalues --- 0.53628 0.54583 0.55031 0.55883 0.57355 Eigenvalues --- 0.60154 0.66915 1.26759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.58535299D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65423 0.34577 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 0.00000 3.17624 R3 2.54564 -0.00000 -0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 0.00000 -0.00000 0.00000 -0.00000 2.59601 R5 1.82650 0.00000 -0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 0.00000 -0.00000 0.00000 -0.00000 2.65761 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49468 0.00000 -0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 -0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 0.00000 -0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 0.00000 -0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92595 0.00000 -0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 -0.00000 0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 0.00000 2.95093 R22 2.79261 0.00000 -0.00000 0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 -0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 -0.00000 0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 -0.00000 0.00000 0.00000 2.58835 R31 2.60899 0.00000 0.00000 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1.78573 0.00000 -0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 -0.00000 -0.00000 0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 -0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 -0.00000 0.00000 1.95705 A9 2.01031 0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 -0.00000 0.00000 2.15149 A11 2.12136 -0.00000 -0.00000 0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 -0.00000 0.00000 0.00000 1.92511 A13 2.21694 0.00000 -0.00000 0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 0.00000 2.14113 A15 1.95345 0.00000 -0.00000 0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 -0.00000 0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 -0.00000 0.00000 1.90907 A18 1.92257 -0.00000 -0.00000 0.00000 0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 0.00000 0.00000 -0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.239268D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200610 5.357296 7.722658 2 9 0 -0.349920 7.417946 1.469615 3 9 0 2.952300 10.149495 4.814115 4 8 0 2.729746 5.925647 5.047760 5 1 0 1.785135 5.732433 4.980048 6 7 0 5.158139 6.088285 1.631978 7 7 0 4.906017 8.150118 2.525587 8 7 0 4.745844 7.199223 3.471110 9 7 0 1.882677 7.727844 8.746253 10 7 0 -0.105235 9.146650 15.942546 11 6 0 5.151698 7.433667 1.444589 12 6 0 4.894491 5.980072 2.920975 13 6 0 4.414075 7.549003 4.828424 14 6 0 2.914221 7.317102 5.135081 15 6 0 2.014236 8.094529 4.123091 16 6 0 1.193725 7.391109 3.236054 17 6 0 0.433830 8.105578 2.322588 18 6 0 0.417225 9.501100 2.306410 19 6 0 1.256594 10.199059 3.160036 20 6 0 2.045119 9.486321 4.023920 21 6 0 2.562535 7.842268 6.470885 22 6 0 2.206056 7.121807 7.593365 23 6 0 1.769416 5.504773 9.340496 24 6 0 1.643083 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070091 6.427765 12.128683 27 6 0 0.716136 6.893108 13.384916 28 6 0 0.558536 8.268834 13.596117 29 6 0 0.758865 9.171485 12.542728 30 6 0 1.112070 8.695796 11.291389 31 6 0 0.192527 8.752924 14.890559 32 1 0 5.339631 7.900386 0.486927 33 1 0 4.803695 5.067495 3.491974 34 1 0 1.168353 6.308362 3.198597 35 1 0 -0.298586 9.996200 1.649612 36 1 0 2.576520 8.920320 6.595972 37 1 0 1.619104 4.621715 9.947163 38 1 0 1.191590 5.359518 11.987057 39 1 0 0.562534 6.197425 14.202330 40 1 0 0.636468 10.235972 12.710067 41 1 0 1.268421 9.385570 10.469753 42 1 0 4.668004 8.597188 4.970534 43 1 0 4.998707 6.932088 5.515104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060597 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799153 4.441008 4.571678 0.966543 0.000000 6 N 6.810118 5.668604 5.611163 4.194175 4.765853 7 N 6.490657 5.410732 3.612739 4.005719 4.648600 8 N 5.286452 5.479109 3.704668 2.858754 3.632377 9 N 2.601601 7.617742 4.740275 4.200511 4.263271 10 N 9.340379 14.577860 11.584308 11.709327 11.636440 11 C 7.241159 5.501698 4.854562 4.595957 5.169856 12 C 5.540849 5.628302 4.973949 3.035177 3.737539 13 C 4.252011 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617725 2.362279 2.463943 2.523165 16 C 5.027905 2.346032 3.632018 2.790917 2.478404 17 C 6.311523 1.347095 4.089987 4.177307 3.810503 18 C 7.048924 2.372398 3.624307 5.064249 4.818960 19 C 6.719476 3.629464 2.369356 4.898543 4.852067 20 C 5.545601 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803029 2.867072 2.393048 2.697842 22 C 1.769251 6.642366 4.177081 2.860972 2.989476 23 C 1.680796 8.372728 6.592479 4.418930 4.366415 24 C 2.560246 8.511940 6.059133 4.890757 4.877706 25 C 3.989369 9.735116 7.067090 6.350120 6.313191 26 C 4.673011 10.798732 8.420029 7.290133 7.217878 27 C 6.051739 11.974403 9.437326 8.631267 8.551709 28 C 6.758031 12.190216 9.294652 9.125738 9.065017 29 C 6.313457 11.265795 8.093153 8.402046 8.371048 30 C 5.006630 10.011871 6.888743 7.019509 7.004825 31 C 8.181778 13.498079 10.540469 10.550434 10.482270 32 H 8.287133 5.793912 5.429769 5.613581 6.125569 33 H 4.975814 6.014508 5.567984 2.730963 3.430482 34 H 4.736793 2.554546 4.532843 2.450270 1.971213 35 H 8.040355 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091035 2.197066 3.374685 3.660617 37 H 2.414053 9.141377 7.660415 5.190175 5.092494 38 H 4.382148 10.827279 8.803129 7.130236 7.041984 39 H 6.736116 12.823583 10.462716 9.411526 9.314583 40 H 7.149983 11.630218 8.229011 9.037237 9.019672 41 H 4.964121 9.353772 5.950233 6.595797 6.614322 42 H 4.915193 6.231100 2.319001 3.301506 4.064215 43 H 3.896487 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929329 6.025306 0.000000 10 N 15.551497 14.356898 13.522654 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205802 1.345761 6.786722 14.303349 13 C 3.592297 2.430310 1.440389 4.667906 12.103732 14 C 4.337844 3.386832 2.477406 3.778010 11.369505 15 C 4.484951 3.304165 2.947598 4.639547 12.053988 16 C 4.470681 3.855123 3.565056 5.563303 12.892795 17 C 5.183195 4.477014 4.553466 6.595856 13.670321 18 C 5.880343 4.692808 5.039058 6.838390 13.650744 19 C 5.869879 4.233081 4.612011 6.140416 12.897856 20 C 5.192199 3.495022 3.581945 5.041732 12.115818 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732095 5.833489 4.842470 1.342015 8.896677 23 C 8.440685 7.954816 6.795585 2.303909 7.769470 24 C 8.856842 8.010771 6.990412 1.335829 6.853888 25 C 10.279970 9.321069 8.355245 2.435633 5.383617 26 C 11.269791 10.483334 9.437154 3.713668 4.829004 27 C 12.590102 11.707272 10.705877 4.855388 3.506362 28 C 13.001991 11.894172 11.008787 5.056402 2.591694 29 C 12.161587 10.889682 10.103468 4.214294 3.507998 30 C 10.792313 9.567189 8.752189 2.829926 4.828909 31 C 14.406511 13.246618 12.391550 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573983 13.991206 34 H 4.291983 4.220799 3.696802 5.770761 13.118161 35 H 6.711778 5.591355 6.048737 7.763097 14.319466 36 H 6.271077 4.752663 4.175273 2.554824 9.726330 37 H 9.155211 8.850606 7.639327 3.340612 7.706685 38 H 11.112707 10.540581 9.409495 4.073006 5.627612 39 H 13.384515 12.610519 11.561262 5.818396 3.488867 40 H 12.663841 11.238482 10.557800 4.853407 3.490798 41 H 10.203345 8.824297 8.115022 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771777 11.977928 43 H 3.976944 3.229458 2.076828 4.558859 11.818886 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344734 3.973157 3.596002 2.563570 1.398167 17 C 4.845682 4.977283 4.736174 3.831991 2.395749 18 C 5.237581 5.728983 5.113321 4.359612 2.798074 19 C 5.075627 5.575957 4.447021 3.867067 2.435270 20 C 4.529588 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510216 3.564091 2.565697 3.609126 23 C 8.803738 7.155574 5.615326 4.720236 5.829930 24 C 9.012399 7.591637 5.669799 4.785901 5.750679 25 C 10.377492 9.017232 6.990701 6.156732 7.027684 26 C 11.481342 9.980398 8.107600 7.287126 8.231586 27 C 12.749032 11.304262 9.344437 8.548165 9.429203 28 C 13.017461 11.747238 9.604987 8.834262 9.585806 29 C 12.061744 10.948362 8.689274 7.934578 8.580564 30 C 10.717791 9.578398 7.347672 6.561149 7.249823 31 C 14.391939 13.155535 10.978044 10.229298 10.940314 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495542 3.750861 3.838000 2.795637 2.181880 35 H 6.026128 6.686831 6.188926 5.445016 3.883761 36 H 5.947976 5.246298 2.895055 2.195119 2.667064 37 H 9.627048 7.870236 6.525517 5.665560 6.792377 38 H 11.451121 9.812767 8.150109 7.331382 8.366540 39 H 13.614282 12.086441 10.224052 9.433934 10.358451 40 H 12.455970 11.492161 9.143872 8.431391 8.956572 41 H 10.017152 9.040456 6.715110 5.953649 6.519444 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541372 4.670020 4.969601 4.268685 2.993036 22 C 4.481462 5.647095 6.067359 5.479540 4.284596 23 C 6.415130 7.602566 8.202281 7.778007 6.647910 24 C 6.527362 7.605174 7.972872 7.379805 6.293846 25 C 7.833035 8.820715 9.069367 8.415771 7.410308 26 C 8.945511 9.968921 10.312549 9.731087 8.717374 27 C 10.172290 11.132155 11.385265 10.759627 9.804039 28 C 10.416562 11.275401 11.357638 10.636016 9.763153 29 C 9.485411 10.280713 10.247320 9.451907 8.621116 30 C 8.160717 9.013754 9.047717 8.270404 7.369641 31 C 11.776435 12.586945 12.608373 11.867127 11.047796 32 H 5.000560 5.242007 5.486609 5.394497 5.087172 33 H 4.300763 5.449141 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896541 2.686669 37 H 7.272515 8.466187 9.145164 8.792228 7.676632 38 H 8.983731 10.075565 10.557806 10.066861 9.009471 39 H 11.049095 12.032701 12.346996 11.765502 10.798839 40 H 9.907608 10.605628 10.431883 9.570214 8.831501 41 H 7.503989 8.289223 8.208413 7.354853 6.493240 42 H 4.066161 5.018120 5.097425 4.181102 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791924 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597227 7.805572 9.842311 10.005824 11.351615 33 H 4.647158 5.271560 6.603277 7.213129 8.658099 34 H 3.873562 4.588302 6.223339 6.566673 7.935352 35 H 6.005841 7.061415 9.143263 8.881439 9.916279 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202555 4.841418 2.712797 2.746677 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954634 6.192112 5.917924 4.623381 3.405000 41 H 4.477438 3.778542 4.072690 2.667574 2.149547 42 H 2.693317 3.888082 6.087808 5.899806 7.096052 43 H 2.770718 3.486268 5.205686 5.384646 6.699870 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487116 13.738611 13.958707 12.959222 11.629332 33 H 9.506991 10.858697 11.417691 10.729377 9.360745 34 H 8.931425 10.213105 10.598290 9.781510 8.437790 35 H 11.154279 12.180977 12.101134 10.975351 9.830813 36 H 6.252443 7.325324 7.314283 6.223412 4.923614 37 H 2.884833 4.218142 5.266987 5.308237 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300028 9.451083 9.560137 8.541036 7.253110 43 H 7.708942 8.959681 9.316909 8.507565 7.182067 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836393 4.164470 0.000000 34 H 11.984577 5.223721 3.852471 0.000000 35 H 13.308254 6.126480 7.329373 4.260448 0.000000 36 H 8.632011 6.781996 5.425806 4.510811 5.821532 37 H 6.598422 10.681202 7.211782 6.970732 10.070352 38 H 4.576424 12.486603 9.235747 8.839563 11.427258 39 H 2.672291 14.623030 11.574796 11.020956 13.143172 40 H 2.674147 13.303377 11.360113 10.304226 11.102499 41 H 4.593617 10.882892 8.934950 7.896134 8.979046 42 H 10.883981 4.586868 3.829267 4.541591 6.136186 43 H 10.691771 5.131900 2.758222 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607658 2.210947 0.000000 39 H 8.326283 4.658932 2.450558 0.000000 40 H 6.548046 6.333963 4.960918 4.306063 0.000000 41 H 4.115065 4.805246 4.303163 4.959302 2.478216 42 H 2.668476 7.061658 8.473462 10.384594 8.879147 43 H 3.314865 6.033464 7.671590 9.781986 9.039484 41 42 43 41 H 0.000000 42 H 6.513072 0.000000 43 H 6.669569 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167521 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474498560 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000015 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2522 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2816 94. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000185 0.000000067 0.000000123 2 9 -0.000001527 -0.000000396 0.000000725 3 9 -0.000000554 -0.000000234 -0.000000471 4 8 -0.000000564 -0.000000181 -0.000000019 5 1 -0.000000583 -0.000000146 0.000000268 6 7 -0.000001523 -0.000000543 -0.000000678 7 7 -0.000001210 -0.000000411 -0.000000841 8 7 -0.000000973 -0.000000383 -0.000000698 9 7 0.000000517 0.000000215 0.000000061 10 7 0.000002565 0.000000844 0.000000535 11 6 -0.000001540 -0.000000529 -0.000000816 12 6 -0.000001155 -0.000000442 -0.000000644 13 6 -0.000000594 -0.000000228 -0.000000613 14 6 -0.000000497 -0.000000207 -0.000000191 15 6 -0.000000788 -0.000000138 -0.000000026 16 6 -0.000001045 -0.000000308 0.000000286 17 6 -0.000001270 -0.000000329 0.000000435 18 6 -0.000001188 -0.000000242 0.000000374 19 6 -0.000000968 -0.000000564 0.000000055 20 6 -0.000000782 -0.000000121 -0.000000154 21 6 -0.000000104 -0.000000029 -0.000000166 22 6 0.000000180 0.000000038 0.000000013 23 6 0.000000617 0.000000213 0.000000337 24 6 0.000000767 0.000000222 0.000000260 25 6 0.000001156 0.000000380 0.000000276 26 6 0.000001432 0.000000468 0.000000426 27 6 0.000001798 0.000000650 0.000000478 28 6 0.000001881 0.000000645 0.000000430 29 6 0.000001604 0.000000481 0.000000310 30 6 0.000001247 0.000000420 0.000000220 31 6 0.000002305 0.000000683 0.000000321 32 1 -0.000001793 -0.000000630 -0.000000918 33 1 -0.000001023 -0.000000349 -0.000000529 34 1 -0.000001072 -0.000000302 0.000000388 35 1 -0.000001417 -0.000000398 0.000000484 36 1 -0.000000054 -0.000000026 -0.000000227 37 1 0.000000770 0.000000256 0.000000419 38 1 0.000001377 0.000000455 0.000000461 39 1 0.000002020 0.000000664 0.000000561 40 1 0.000001692 0.000000523 0.000000189 41 1 0.000001040 0.000000332 0.000000083 42 1 -0.000000518 -0.000000225 -0.000000790 43 1 -0.000000406 -0.000000195 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002565 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000024 Search for a local minimum. Step number 119 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 119 DE= 8.19D-12 DEPred=-2.24D-12 R=-3.66D+00 Trust test=-3.66D+00 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00072 0.00275 0.00383 0.00508 0.00671 Eigenvalues --- 0.01158 0.01496 0.01578 0.01715 0.01804 Eigenvalues --- 0.01814 0.01855 0.01982 0.02075 0.02079 Eigenvalues --- 0.02114 0.02135 0.02140 0.02149 0.02183 Eigenvalues --- 0.02195 0.02200 0.02212 0.02222 0.02350 Eigenvalues --- 0.02386 0.02432 0.02495 0.02510 0.02569 Eigenvalues --- 0.02779 0.03849 0.04727 0.04965 0.05504 Eigenvalues --- 0.05769 0.06119 0.06763 0.07062 0.07397 Eigenvalues --- 0.07633 0.08540 0.09352 0.11425 0.12719 Eigenvalues --- 0.15021 0.15345 0.15791 0.15871 0.15995 Eigenvalues --- 0.16000 0.16006 0.16037 0.16081 0.16132 Eigenvalues --- 0.16185 0.16280 0.19074 0.21128 0.22083 Eigenvalues --- 0.22725 0.22992 0.23347 0.23696 0.23836 Eigenvalues --- 0.23867 0.24148 0.24259 0.24826 0.25021 Eigenvalues --- 0.25162 0.25679 0.25893 0.26616 0.26836 Eigenvalues --- 0.27641 0.28805 0.32252 0.33784 0.34352 Eigenvalues --- 0.34511 0.34723 0.34992 0.35254 0.35360 Eigenvalues --- 0.35369 0.35391 0.35451 0.35547 0.35830 Eigenvalues --- 0.35900 0.35932 0.36268 0.36557 0.40117 Eigenvalues --- 0.40606 0.40927 0.41225 0.42062 0.42538 Eigenvalues --- 0.43419 0.44357 0.44988 0.45724 0.45962 Eigenvalues --- 0.46684 0.46818 0.47099 0.47908 0.49070 Eigenvalues --- 0.50218 0.50900 0.51696 0.52565 0.52581 Eigenvalues --- 0.53616 0.54577 0.55042 0.55872 0.57355 Eigenvalues --- 0.60168 0.66958 1.26748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-5.75900684D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.16781164D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 -0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 -0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 -0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 0.00000 0.00000 0.00000 0.00000 1.84598 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15435 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 -0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 -0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 -0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 -0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00000 -0.00000 3.13751 D5 -2.86446 0.00000 0.00000 -0.00000 -0.00000 -2.86447 D6 -0.76025 -0.00000 0.00000 -0.00001 -0.00001 -0.76026 D7 1.31340 0.00000 0.00000 -0.00000 -0.00000 1.31340 D8 0.00213 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0.00000 0.00912 D27 -3.08017 0.00000 0.00000 0.00000 0.00000 -3.08016 D28 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00794 D29 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D30 1.14861 -0.00000 0.00000 -0.00000 -0.00000 1.14861 D31 -0.97064 -0.00000 0.00000 -0.00000 -0.00000 -0.97064 D32 -3.01505 -0.00000 0.00000 -0.00000 -0.00000 -3.01505 D33 -3.04476 0.00000 0.00000 -0.00000 -0.00000 -3.04477 D34 1.11917 -0.00000 0.00000 -0.00000 -0.00000 1.11917 D35 -0.92523 -0.00000 0.00000 -0.00000 -0.00000 -0.92524 D36 -0.95396 0.00000 0.00000 -0.00000 -0.00000 -0.95396 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16557 -0.00000 0.00000 -0.00000 -0.00000 1.16557 D39 -0.04179 0.00000 0.00000 -0.00000 -0.00000 -0.04179 D40 -3.12766 0.00000 0.00000 -0.00000 -0.00000 -3.12766 D41 2.00511 0.00000 0.00000 -0.00001 -0.00001 2.00510 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08077 D43 -2.17969 -0.00000 0.00000 -0.00001 -0.00001 -2.17969 D44 1.01763 0.00000 0.00000 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D63 -3.10807 -0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08496 0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 -0.00000 0.00000 -0.00000 -0.00000 0.08436 D66 -3.00578 0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 -0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 -0.00000 0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00001 -0.00001 0.08269 D72 -3.11815 -0.00000 0.00000 -0.00001 -0.00001 -3.11816 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 -0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13213 0.00000 0.00000 0.00001 0.00001 -3.13212 D78 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D79 -3.09283 0.00000 0.00000 0.00005 0.00005 -3.09278 D80 0.04957 0.00000 0.00000 0.00005 0.00005 0.04963 D81 0.05904 0.00000 0.00000 0.00006 0.00006 0.05909 D82 -3.08174 0.00000 0.00000 0.00005 0.00005 -3.08169 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.929757D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200587 5.357298 7.722654 2 9 0 -0.349898 7.417971 1.469580 3 9 0 2.952301 10.149498 4.814119 4 8 0 2.729720 5.925651 5.047757 5 1 0 1.785108 5.732443 4.980042 6 7 0 5.158138 6.088267 1.631994 7 7 0 4.906026 8.150103 2.525598 8 7 0 4.745839 7.199210 3.471121 9 7 0 1.882665 7.727846 8.746253 10 7 0 -0.105210 9.146640 15.942559 11 6 0 5.151710 7.433649 1.444603 12 6 0 4.894481 5.980057 2.920989 13 6 0 4.414063 7.548994 4.828433 14 6 0 2.914205 7.317104 5.135080 15 6 0 2.014234 8.094538 4.123082 16 6 0 1.193729 7.391124 3.236036 17 6 0 0.433847 8.105598 2.322562 18 6 0 0.417250 9.501120 2.306385 19 6 0 1.256614 10.199073 3.160022 20 6 0 2.045125 9.486329 4.023914 21 6 0 2.562517 7.842270 6.470883 22 6 0 2.206037 7.121810 7.593363 23 6 0 1.769401 5.504774 9.340494 24 6 0 1.643075 6.851461 9.725531 25 6 0 1.270719 7.321067 11.068400 26 6 0 1.070156 6.427767 12.128700 27 6 0 0.716207 6.893108 13.384936 28 6 0 0.558548 8.268828 13.596125 29 6 0 0.758812 9.171478 12.542722 30 6 0 1.112011 8.695791 11.291381 31 6 0 0.192546 8.752916 14.890570 32 1 0 5.339653 7.900366 0.486942 33 1 0 4.803673 5.067482 3.491988 34 1 0 1.168352 6.308376 3.198577 35 1 0 -0.298550 9.996225 1.649579 36 1 0 2.576504 8.920322 6.595970 37 1 0 1.619084 4.621717 9.947161 38 1 0 1.191705 5.359524 11.987084 39 1 0 0.562657 6.197427 14.202362 40 1 0 0.636369 10.235960 12.710051 41 1 0 1.268313 9.385562 10.469733 42 1 0 4.667998 8.597178 4.970543 43 1 0 4.998686 6.932077 5.515117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060614 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785333 4.951203 4.236156 0.000000 5 H 2.799156 4.441013 4.571678 0.966543 0.000000 6 N 6.810108 5.668593 5.611171 4.194174 4.765855 7 N 6.490651 5.410723 3.612749 4.005719 4.648602 8 N 5.286443 5.479101 3.704675 2.858753 3.632379 9 N 2.601601 7.617764 4.740274 4.200511 4.263273 10 N 9.340378 14.577904 11.584312 11.709326 11.636444 11 C 7.241152 5.501687 4.854573 4.595956 5.169859 12 C 5.540837 5.628293 4.973956 3.035175 3.737541 13 C 4.252002 5.830469 2.983215 2.349544 3.199101 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525939 3.617725 2.362279 2.463943 2.523167 16 C 5.027917 2.346032 3.632018 2.790916 2.478409 17 C 6.311538 1.347095 4.089987 4.177306 3.810508 18 C 7.048937 2.372398 3.624307 5.064249 4.818963 19 C 6.719485 3.629463 2.369356 4.898542 4.852067 20 C 5.545606 4.066800 1.373748 3.767672 3.882454 21 C 2.805888 5.803035 2.867071 2.393048 2.697840 22 C 1.769251 6.642381 4.177080 2.860971 2.989476 23 C 1.680796 8.372755 6.592479 4.418930 4.366419 24 C 2.560246 8.511968 6.059133 4.890757 4.877709 25 C 3.989368 9.735149 7.067091 6.350120 6.313194 26 C 4.673010 10.798791 8.420026 7.290133 7.217890 27 C 6.051738 11.974463 9.437324 8.631267 8.551721 28 C 6.758030 12.190255 9.294655 9.125737 9.065020 29 C 6.313456 11.265810 8.093158 8.402045 8.371043 30 C 5.006630 10.011881 6.888748 7.019508 7.004818 31 C 8.181776 13.498121 10.540472 10.550434 10.482274 32 H 8.287126 5.793900 5.429780 5.613581 6.125572 33 H 4.975800 6.014501 5.567989 2.730961 3.430483 34 H 4.736806 2.554547 4.532843 2.450268 1.971219 35 H 8.040371 2.585040 4.539366 6.106358 5.797711 36 H 3.755778 6.091039 2.197064 3.374685 3.660615 37 H 2.414054 9.141406 7.660414 5.190175 5.092499 38 H 4.382147 10.827355 8.803123 7.130235 7.042005 39 H 6.736115 12.823658 10.462713 9.411526 9.314600 40 H 7.149983 11.630218 8.229019 9.037237 9.019662 41 H 4.964120 9.353757 5.950242 6.595796 6.614307 42 H 4.915186 6.231095 2.319004 3.301506 4.064215 43 H 3.896473 6.723824 3.876969 2.525772 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001852 6.929327 6.025300 0.000000 10 N 15.551488 14.356895 13.522645 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005455 15.516452 12 C 1.320126 2.205803 1.345761 6.786715 14.303337 13 C 3.592297 2.430310 1.440389 4.667899 12.103723 14 C 4.337844 3.386833 2.477406 3.778010 11.369506 15 C 4.484951 3.304165 2.947598 4.639557 12.054003 16 C 4.470675 3.855117 3.565050 5.563319 12.892820 17 C 5.183188 4.477007 4.553460 6.595876 13.670357 18 C 5.880339 4.692804 5.039055 6.838409 13.650782 19 C 5.869879 4.233081 4.612011 6.140430 12.897885 20 C 5.192202 3.495026 3.581947 5.041740 12.115834 21 C 5.764428 4.599138 3.765501 2.377520 9.926268 22 C 6.732090 5.833487 4.842465 1.342015 8.896678 23 C 8.440674 7.954809 6.795574 2.303909 7.769467 24 C 8.856833 8.010766 6.990402 1.335829 6.853888 25 C 10.279961 9.321064 8.355235 2.435634 5.383616 26 C 11.269770 10.483316 9.437132 3.713667 4.829004 27 C 12.590082 11.707256 10.705856 4.855387 3.506361 28 C 13.001982 11.894168 11.008779 5.056403 2.591694 29 C 12.161589 10.889690 10.103473 4.214296 3.507998 30 C 10.792316 9.567198 8.752195 2.829929 4.828908 31 C 14.406502 13.246615 12.391541 6.454448 1.162050 32 H 2.151231 2.099171 3.122429 8.955265 16.433985 33 H 2.151099 3.232173 2.132615 6.573974 13.991190 34 H 4.291972 4.220790 3.696793 5.770776 13.118185 35 H 6.711772 5.591349 6.048732 7.763120 14.319514 36 H 6.271079 4.752667 4.175275 2.554825 9.726332 37 H 9.155199 8.850598 7.639317 3.340612 7.706680 38 H 11.112675 10.540552 9.409460 4.073004 5.627613 39 H 13.384488 12.610496 11.561233 5.818395 3.488867 40 H 12.663851 11.238499 10.557814 4.853410 3.490797 41 H 10.203359 8.824319 8.115041 2.468974 5.647608 42 H 4.204853 2.496856 2.051497 4.771772 11.977920 43 H 3.976945 3.229458 2.076828 4.558846 11.818866 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317364 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560140 1.561567 0.000000 16 C 4.344727 3.973151 3.595998 2.563569 1.398167 17 C 4.845675 4.977277 4.736171 3.831991 2.395750 18 C 5.237577 5.728980 5.113318 4.359612 2.798074 19 C 5.075628 5.575957 4.447020 3.867066 2.435270 20 C 4.529593 4.650722 3.164234 2.587571 1.395662 21 C 5.668720 4.637633 2.492364 1.477787 2.424134 22 C 6.825063 5.510210 3.564085 2.565696 3.609133 23 C 8.803730 7.155561 5.615315 4.720235 5.829940 24 C 9.012393 7.591626 5.669788 4.785900 5.750690 25 C 10.377487 9.017220 6.990690 6.156732 7.027696 26 C 11.481325 9.980373 8.107575 7.287123 8.231605 27 C 12.749016 11.304239 9.344414 8.548163 9.429223 28 C 13.017456 11.747226 9.604977 8.834262 9.585820 29 C 12.061751 10.948363 8.689278 7.934581 8.580572 30 C 10.717798 9.578400 7.347679 6.561152 7.249828 31 C 14.391935 13.155524 10.978034 10.229299 10.940329 32 H 1.081787 3.132148 4.452946 5.275243 4.931291 33 H 3.148279 1.080315 2.845310 3.366102 4.164411 34 H 4.495532 3.750851 3.837995 2.795636 2.181880 35 H 6.026122 6.686827 6.188923 5.445016 3.883761 36 H 5.947980 5.246300 2.895056 2.195119 2.667066 37 H 9.627039 7.870222 6.525506 5.665560 6.792387 38 H 11.451093 9.812731 8.150071 7.331377 8.366563 39 H 13.614259 12.086410 10.224021 9.433931 10.358474 40 H 12.455986 11.492170 9.143887 8.431396 8.956575 41 H 10.017171 9.040470 6.715131 5.953654 6.519442 42 H 3.744333 3.331859 1.087827 2.177487 2.830777 43 H 4.104153 2.765267 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809681 2.400192 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541377 4.670026 4.969607 4.268688 2.993039 22 C 4.481473 5.647109 6.067373 5.479549 4.284601 23 C 6.415148 7.602588 8.202303 7.778021 6.647918 24 C 6.527381 7.605198 7.972896 7.379822 6.293855 25 C 7.833056 8.820744 9.069396 8.415792 7.410320 26 C 8.945547 9.968969 10.312597 9.731120 8.717392 27 C 10.172326 11.132204 11.385314 10.759661 9.804058 28 C 10.416587 11.275434 11.357673 10.636042 9.763168 29 C 9.485421 10.280727 10.247337 9.451921 8.621126 30 C 8.160724 9.013763 9.047728 8.270415 7.369649 31 C 11.776460 12.586980 12.608410 11.867155 11.047812 32 H 5.000554 5.242000 5.486605 5.394499 5.087177 33 H 4.300758 5.449136 6.348504 6.247003 5.236291 34 H 1.083692 2.130001 3.399084 3.891888 3.398426 35 H 3.395629 2.136302 1.090364 2.177412 3.374948 36 H 3.942039 4.849409 4.837379 3.896543 2.686670 37 H 7.272533 8.466210 9.145186 8.792243 7.676641 38 H 8.983777 10.075626 10.557865 10.066899 9.009490 39 H 11.049139 12.032761 12.347056 11.765543 10.798860 40 H 9.907609 10.605630 10.431887 9.570221 8.831507 41 H 7.503981 8.289212 8.208404 7.354849 6.493240 42 H 4.066156 5.018116 5.097421 4.181099 2.926799 43 H 4.458995 5.692742 6.155119 5.497530 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019871 4.726648 3.019099 2.506586 1.400873 27 C 7.218995 5.984498 4.403885 3.775190 2.420118 28 C 7.413968 6.329536 5.216950 4.262233 2.791923 29 C 6.472045 5.549031 4.971948 3.755124 2.420680 30 C 5.105845 4.165290 3.797461 2.476987 1.401704 31 C 8.794155 7.743635 6.621196 5.691852 4.221567 32 H 6.597228 7.805570 9.842304 10.005820 11.351611 33 H 4.647155 5.271551 6.603260 7.213115 8.658085 34 H 3.873566 4.588312 6.223357 6.566691 7.935372 35 H 6.005847 7.061430 9.143288 8.881467 9.916314 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483582 1.081864 2.240860 2.943642 38 H 6.202550 4.841415 2.712798 2.746676 2.167458 39 H 8.153570 6.872703 5.057050 4.651567 3.403768 40 H 6.954640 6.192115 5.917922 4.623381 3.405000 41 H 4.477445 3.778545 4.072688 2.667574 2.149546 42 H 2.693317 3.888077 6.087798 5.899797 7.096043 43 H 2.770715 3.486258 5.205668 5.384628 6.699851 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487101 13.738598 13.958705 12.959231 11.629340 33 H 9.506962 10.858670 11.417675 10.729373 9.360743 34 H 8.931461 10.213141 10.598313 9.781519 8.437795 35 H 11.154337 12.181038 12.101177 10.975372 9.830827 36 H 6.252441 7.325323 7.314285 6.223418 4.923620 37 H 2.884832 4.218140 5.266982 5.308232 4.319968 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145392 1.084122 42 H 8.300001 9.451059 9.560129 8.541044 7.253120 43 H 7.708901 8.959642 9.316889 8.507565 7.182071 31 32 33 34 35 31 C 0.000000 32 H 15.319401 0.000000 33 H 12.836377 4.164470 0.000000 34 H 11.984601 5.223711 3.852463 0.000000 35 H 13.308300 6.126474 7.329370 4.260449 0.000000 36 H 8.632014 6.782001 5.425806 4.510813 5.821537 37 H 6.598417 10.681195 7.211766 6.970750 10.070379 38 H 4.576424 12.486578 9.235705 8.839611 11.427330 39 H 2.672291 14.623011 11.574761 11.021000 13.143246 40 H 2.674147 13.303394 11.360118 10.304225 11.102504 41 H 4.593617 10.882911 8.934960 7.896124 8.979036 42 H 10.883972 4.586867 3.829267 4.541585 6.136182 43 H 10.691751 5.131900 2.758223 4.519604 7.238239 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607652 2.210949 0.000000 39 H 8.326280 4.658930 2.450559 0.000000 40 H 6.548054 6.333958 4.960919 4.306063 0.000000 41 H 4.115076 4.805241 4.303163 4.959302 2.478216 42 H 2.668479 7.061649 8.473421 10.384561 8.879168 43 H 3.314865 6.033447 7.671530 9.781936 9.039499 41 42 43 41 H 0.000000 42 H 6.513102 0.000000 43 H 6.669595 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167527 0.0585081 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6471197976 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000052 0.000030 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2653 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1711 224. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000184 0.000000080 0.000000230 2 9 -0.000001528 -0.000000402 0.000000710 3 9 -0.000000486 -0.000000175 -0.000000395 4 8 -0.000000531 -0.000000145 -0.000000020 5 1 -0.000000644 -0.000000175 0.000000268 6 7 -0.000001461 -0.000000522 -0.000000771 7 7 -0.000001224 -0.000000461 -0.000000778 8 7 -0.000000963 -0.000000329 -0.000000724 9 7 0.000000533 0.000000142 0.000000041 10 7 0.000002586 0.000000818 0.000000466 11 6 -0.000001582 -0.000000589 -0.000000792 12 6 -0.000001195 -0.000000348 -0.000000600 13 6 -0.000000593 -0.000000262 -0.000000611 14 6 -0.000000503 -0.000000102 -0.000000261 15 6 -0.000000732 -0.000000425 0.000000104 16 6 -0.000001025 -0.000000273 0.000000293 17 6 -0.000001247 -0.000000333 0.000000462 18 6 -0.000001278 -0.000000442 0.000000311 19 6 -0.000001029 -0.000000092 -0.000000007 20 6 -0.000000743 -0.000000311 -0.000000177 21 6 -0.000000131 -0.000000037 -0.000000147 22 6 0.000000130 0.000000039 0.000000107 23 6 0.000000646 0.000000204 0.000000196 24 6 0.000000803 0.000000277 0.000000205 25 6 0.000001154 0.000000409 0.000000228 26 6 0.000001423 0.000000466 0.000000423 27 6 0.000001784 0.000000606 0.000000463 28 6 0.000001902 0.000000576 0.000000384 29 6 0.000001636 0.000000510 0.000000260 30 6 0.000001270 0.000000400 0.000000176 31 6 0.000002242 0.000000765 0.000000528 32 1 -0.000001793 -0.000000638 -0.000000919 33 1 -0.000001025 -0.000000380 -0.000000527 34 1 -0.000001080 -0.000000283 0.000000389 35 1 -0.000001418 -0.000000378 0.000000493 36 1 -0.000000052 -0.000000043 -0.000000216 37 1 0.000000773 0.000000285 0.000000389 38 1 0.000001344 0.000000463 0.000000469 39 1 0.000002001 0.000000661 0.000000565 40 1 0.000001703 0.000000549 0.000000203 41 1 0.000001055 0.000000326 0.000000107 42 1 -0.000000514 -0.000000233 -0.000000785 43 1 -0.000000393 -0.000000200 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002586 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000029 Search for a local minimum. Step number 120 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 120 DE= 3.64D-11 DEPred=-4.93D-12 R=-7.38D+00 Trust test=-7.38D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00078 0.00282 0.00383 0.00509 0.00671 Eigenvalues --- 0.01161 0.01497 0.01577 0.01716 0.01799 Eigenvalues --- 0.01808 0.01857 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02136 0.02140 0.02149 0.02183 Eigenvalues --- 0.02195 0.02200 0.02212 0.02222 0.02358 Eigenvalues --- 0.02387 0.02432 0.02493 0.02511 0.02566 Eigenvalues --- 0.02781 0.03833 0.04731 0.04957 0.05502 Eigenvalues --- 0.05759 0.06120 0.06762 0.07074 0.07390 Eigenvalues --- 0.07655 0.08540 0.09352 0.11512 0.12718 Eigenvalues --- 0.15005 0.15345 0.15773 0.15873 0.15996 Eigenvalues --- 0.16000 0.16006 0.16037 0.16082 0.16128 Eigenvalues --- 0.16184 0.16278 0.19038 0.21122 0.22084 Eigenvalues --- 0.22720 0.22993 0.23342 0.23700 0.23823 Eigenvalues --- 0.23867 0.24149 0.24255 0.24824 0.25022 Eigenvalues --- 0.25154 0.25680 0.25894 0.26646 0.26834 Eigenvalues --- 0.27652 0.28809 0.32257 0.33776 0.34349 Eigenvalues --- 0.34489 0.34738 0.34992 0.35250 0.35360 Eigenvalues --- 0.35369 0.35391 0.35451 0.35544 0.35812 Eigenvalues --- 0.35900 0.35931 0.36204 0.36559 0.40122 Eigenvalues --- 0.40583 0.40933 0.41230 0.42060 0.42538 Eigenvalues --- 0.43418 0.44369 0.44961 0.45721 0.45960 Eigenvalues --- 0.46687 0.46826 0.47097 0.47909 0.49070 Eigenvalues --- 0.50235 0.50868 0.51675 0.52547 0.52582 Eigenvalues --- 0.53633 0.54588 0.55027 0.55889 0.57351 Eigenvalues --- 0.60157 0.66944 1.26756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.39287165D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.81451943D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 -0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 -0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84598 -0.00000 0.00000 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2.01302 -0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 -0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 -0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 -0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00001 0.00001 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00001 0.00001 3.13751 D5 -2.86447 -0.00000 0.00000 0.00001 0.00001 -2.86446 D6 -0.76026 0.00000 0.00000 0.00001 0.00001 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D9 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D11 3.13806 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10797 0.00000 0.00000 0.00000 0.00000 -3.10797 D14 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D15 -3.13258 0.00000 0.00000 -0.00000 -0.00000 -3.13258 D16 0.00642 0.00000 0.00000 -0.00000 -0.00000 0.00642 D17 -3.13658 0.00000 0.00000 -0.00000 -0.00000 -3.13658 D18 3.10576 0.00000 0.00000 -0.00000 -0.00000 3.10576 D19 -0.03724 -0.00000 0.00000 -0.00000 -0.00000 -0.03724 D20 1.78166 -0.00000 0.00000 -0.00000 -0.00000 1.78166 D21 -0.33354 -0.00000 0.00000 0.00000 0.00000 -0.33354 D22 -2.41290 -0.00000 0.00000 -0.00000 -0.00000 -2.41290 D23 -1.31351 -0.00000 0.00000 0.00000 0.00000 -1.31351 D24 2.85448 0.00000 0.00000 0.00000 0.00000 2.85448 D25 0.77512 0.00000 0.00000 0.00000 0.00000 0.77512 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08016 -0.00000 0.00000 -0.00001 -0.00001 -3.08017 D28 -0.00794 0.00000 0.00000 0.00000 0.00000 -0.00793 D29 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D30 1.14861 0.00000 0.00000 0.00000 0.00000 1.14861 D31 -0.97064 0.00000 0.00000 0.00000 0.00000 -0.97064 D32 -3.01505 0.00000 0.00000 0.00001 0.00001 -3.01504 D33 -3.04477 -0.00000 0.00000 0.00000 0.00000 -3.04476 D34 1.11917 0.00000 0.00000 0.00000 0.00000 1.11917 D35 -0.92524 0.00000 0.00000 0.00001 0.00001 -0.92523 D36 -0.95396 -0.00000 0.00000 0.00000 0.00000 -0.95396 D37 -3.07321 0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16557 0.00000 0.00000 0.00001 0.00001 1.16557 D39 -0.04179 -0.00000 0.00000 0.00001 0.00001 -0.04179 D40 -3.12766 -0.00000 0.00000 0.00000 0.00000 -3.12766 D41 2.00510 0.00000 0.00000 0.00001 0.00001 2.00511 D42 -1.08077 -0.00000 0.00000 0.00001 0.00001 -1.08076 D43 -2.17969 0.00000 0.00000 0.00001 0.00001 -2.17968 D44 1.01762 0.00000 0.00000 0.00001 0.00001 1.01763 D45 0.10066 -0.00000 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D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000386 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.525648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200626 5.357294 7.722662 2 9 0 -0.349932 7.417927 1.469635 3 9 0 2.952297 10.149493 4.814111 4 8 0 2.729761 5.925645 5.047763 5 1 0 1.785151 5.732426 4.980053 6 7 0 5.158136 6.088299 1.631968 7 7 0 4.906012 8.150129 2.525581 8 7 0 4.745846 7.199232 3.471103 9 7 0 1.882685 7.727842 8.746254 10 7 0 -0.105250 9.146657 15.942538 11 6 0 5.151691 7.433681 1.444581 12 6 0 4.894495 5.980083 2.920966 13 6 0 4.414081 7.549009 4.828420 14 6 0 2.914230 7.317101 5.135083 15 6 0 2.014237 8.094523 4.123095 16 6 0 1.193723 7.391099 3.236065 17 6 0 0.433821 8.105563 2.322602 18 6 0 0.417212 9.501086 2.306421 19 6 0 1.256584 10.199049 3.160041 20 6 0 2.045115 9.486314 4.023922 21 6 0 2.562545 7.842266 6.470887 22 6 0 2.206067 7.121805 7.593368 23 6 0 1.769428 5.504771 9.340498 24 6 0 1.643090 6.851458 9.725532 25 6 0 1.270722 7.321067 11.068396 26 6 0 1.070049 6.427764 12.128673 27 6 0 0.716089 6.893109 13.384904 28 6 0 0.558529 8.268837 13.596113 29 6 0 0.758902 9.171490 12.542733 30 6 0 1.112110 8.695799 11.291396 31 6 0 0.192516 8.752929 14.890553 32 1 0 5.339617 7.900403 0.486919 33 1 0 4.803704 5.067504 3.491963 34 1 0 1.168354 6.308351 3.198610 35 1 0 -0.298605 9.996183 1.649626 36 1 0 2.576528 8.920318 6.595973 37 1 0 1.619119 4.621713 9.947166 38 1 0 1.191513 5.359513 11.987041 39 1 0 0.562453 6.197424 14.202311 40 1 0 0.636534 10.235979 12.710078 41 1 0 1.268495 9.385574 10.469767 42 1 0 4.668006 8.597195 4.970530 43 1 0 4.998719 6.932096 5.515096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060588 0.000000 3 F 5.655957 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799151 4.441006 4.571679 0.966543 0.000000 6 N 6.810124 5.668605 5.611155 4.194177 4.765853 7 N 6.490662 5.410739 3.612731 4.005721 4.648602 8 N 5.286457 5.479111 3.704663 2.858755 3.632378 9 N 2.601601 7.617731 4.740276 4.200511 4.263270 10 N 9.340380 14.577836 11.584306 11.709326 11.636437 11 C 7.241164 5.501702 4.854554 4.595959 5.169857 12 C 5.540856 5.628301 4.973944 3.035178 3.737539 13 C 4.252015 5.830476 2.983209 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525930 3.617724 2.362279 2.463943 2.523164 16 C 5.027899 2.346032 3.632018 2.790917 2.478402 17 C 6.311516 1.347095 4.089987 4.177307 3.810502 18 C 7.048918 2.372397 3.624307 5.064249 4.818959 19 C 6.719473 3.629463 2.369356 4.898543 4.852066 20 C 5.545599 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803026 2.867073 2.393048 2.697842 22 C 1.769250 6.642358 4.177082 2.860971 2.989474 23 C 1.680796 8.372714 6.592481 4.418931 4.366412 24 C 2.560247 8.511925 6.059135 4.890757 4.877703 25 C 3.989369 9.735098 7.067091 6.350120 6.313188 26 C 4.673012 10.798697 8.420032 7.290134 7.217868 27 C 6.051740 11.974367 9.437327 8.631267 8.551701 28 C 6.758032 12.190194 9.294652 9.125738 9.065013 29 C 6.313458 11.265789 8.093149 8.402046 8.371050 30 C 5.006630 10.011869 6.888740 7.019509 7.004828 31 C 8.181779 13.498056 10.540467 10.550434 10.482267 32 H 8.287137 5.793918 5.429760 5.613584 6.125570 33 H 4.975822 6.014505 5.567980 2.730964 3.430481 34 H 4.736786 2.554546 4.532844 2.450270 1.971210 35 H 8.040349 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091034 2.197067 3.374685 3.660619 37 H 2.414052 9.141363 7.660416 5.190175 5.092490 38 H 4.382150 10.827232 8.803135 7.130237 7.041970 39 H 6.736117 12.823537 10.462719 9.411526 9.314571 40 H 7.149984 11.630223 8.229005 9.037236 9.019678 41 H 4.964121 9.353787 5.950227 6.595797 6.614331 42 H 4.915196 6.231103 2.318998 3.301506 4.064215 43 H 3.896495 6.723828 3.876967 2.525770 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001860 6.929330 6.025309 0.000000 10 N 15.551502 14.356899 13.522658 7.599435 0.000000 11 C 1.358385 1.319931 2.080016 8.005458 15.516458 12 C 1.320126 2.205803 1.345761 6.786726 14.303356 13 C 3.592297 2.430310 1.440389 4.667909 12.103737 14 C 4.337843 3.386832 2.477406 3.778009 11.369504 15 C 4.484948 3.304165 2.947597 4.639543 12.053980 16 C 4.470681 3.855127 3.565058 5.563295 12.892780 17 C 5.183193 4.477017 4.553466 6.595847 13.670301 18 C 5.880338 4.692808 5.039057 6.838382 13.650724 19 C 5.869871 4.233077 4.612007 6.140411 12.897843 20 C 5.192192 3.495018 3.581941 5.041729 12.115809 21 C 5.764428 4.599136 3.765501 2.377520 9.926265 22 C 6.732098 5.833490 4.842472 1.342015 8.896677 23 C 8.440693 7.954821 6.795591 2.303909 7.769471 24 C 8.856848 8.010774 6.990417 1.335829 6.853889 25 C 10.279976 9.321071 8.355250 2.435633 5.383617 26 C 11.269805 10.483345 9.437169 3.713669 4.829004 27 C 12.590116 11.707281 10.705891 4.855388 3.506361 28 C 13.001997 11.894174 11.008792 5.056401 2.591694 29 C 12.161584 10.889675 10.103465 4.214292 3.507998 30 C 10.792310 9.567181 8.752185 2.829925 4.828908 31 C 14.406517 13.246620 12.391554 6.454446 1.162050 32 H 2.151231 2.099171 3.122428 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573989 13.991216 34 H 4.291987 4.220806 3.696806 5.770753 13.118146 35 H 6.711773 5.591355 6.048735 7.763088 14.319442 36 H 6.271075 4.752660 4.175271 2.554824 9.726327 37 H 9.155219 8.850611 7.639334 3.340613 7.706689 38 H 11.112730 10.540600 9.409519 4.073008 5.627612 39 H 13.384533 12.610534 11.561281 5.818397 3.488867 40 H 12.663833 11.238468 10.557790 4.853405 3.490798 41 H 10.203335 8.824282 8.115008 2.468968 5.647608 42 H 4.204853 2.496856 2.051497 4.771780 11.977931 43 H 3.976945 3.229458 2.076828 4.558867 11.818897 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257511 1.548347 0.000000 15 C 4.177890 3.769862 2.560141 1.561567 0.000000 16 C 4.344737 3.973156 3.596003 2.563570 1.398167 17 C 4.845683 4.977281 4.736175 3.831991 2.395749 18 C 5.237578 5.728979 5.113321 4.359612 2.798073 19 C 5.075620 5.575951 4.447020 3.867067 2.435270 20 C 4.529582 4.650714 3.164233 2.587571 1.395662 21 C 5.668718 4.637635 2.492365 1.477787 2.424129 22 C 6.825067 5.510219 3.564094 2.565697 3.609123 23 C 8.803743 7.155583 5.615332 4.720236 5.829926 24 C 9.012403 7.591644 5.669804 4.785901 5.750674 25 C 10.377496 9.017239 6.990707 6.156732 7.027678 26 C 11.481354 9.980415 8.107616 7.287128 8.231576 27 C 12.749042 11.304278 9.344451 8.548166 9.429193 28 C 13.017463 11.747245 9.604993 8.834261 9.585799 29 C 12.061739 10.948361 8.689270 7.934575 8.580561 30 C 10.717785 9.578395 7.347667 6.561146 7.249821 31 C 14.391941 13.155542 10.978049 10.229297 10.940306 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845310 3.366102 4.164409 34 H 4.495549 3.750863 3.838002 2.795637 2.181880 35 H 6.026124 6.686827 6.188926 5.445016 3.883761 36 H 5.947973 5.246297 2.895054 2.195119 2.667064 37 H 9.627054 7.870244 6.525522 5.665560 6.792372 38 H 11.451141 9.812793 8.150134 7.331387 8.366528 39 H 13.614297 12.086462 10.224072 9.433936 10.358438 40 H 12.455959 11.492154 9.143861 8.431388 8.956571 41 H 10.017139 9.040445 6.715094 5.953645 6.519447 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765267 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541370 4.670018 4.969600 4.268684 2.993036 22 C 4.481456 5.647089 6.067354 5.479537 4.284594 23 C 6.415121 7.602555 8.202272 7.778001 6.647907 24 C 6.527352 7.605162 7.972861 7.379798 6.293842 25 C 7.833023 8.820701 9.069354 8.415763 7.410303 26 C 8.945490 9.968893 10.312523 9.731071 8.717366 27 C 10.172269 11.132127 11.385238 10.759609 9.804030 28 C 10.416549 11.275383 11.357621 10.636004 9.763146 29 C 9.485406 10.280708 10.247315 9.451903 8.621113 30 C 8.160715 9.013752 9.047715 8.270403 7.369640 31 C 11.776421 12.586926 12.608354 11.867114 11.047788 32 H 5.000564 5.242009 5.486606 5.394490 5.087165 33 H 4.300761 5.449137 6.348502 6.246998 5.236285 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942035 4.849404 4.837375 3.896541 2.686670 37 H 7.272506 8.466176 9.145154 8.792222 7.676629 38 H 8.983703 10.075529 10.557773 10.066840 9.009461 39 H 11.049068 12.032665 12.346962 11.765480 10.798827 40 H 9.907609 10.605632 10.431886 9.570215 8.831500 41 H 7.503997 8.289235 8.208426 7.354861 6.493243 42 H 4.066163 5.018122 5.097426 4.181101 2.926800 43 H 4.458998 5.692745 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556027 1.470536 0.000000 26 C 6.019876 4.726651 3.019100 2.506587 1.400873 27 C 7.218998 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216953 4.262233 2.791924 29 C 6.472038 5.549028 4.971951 3.755124 2.420680 30 C 5.105839 4.165287 3.797464 2.476987 1.401704 31 C 8.794152 7.743634 6.621200 5.691853 4.221568 32 H 6.597225 7.805573 9.842315 10.005827 11.351617 33 H 4.647159 5.271565 6.603287 7.213138 8.658109 34 H 3.873560 4.588295 6.223329 6.566663 7.935340 35 H 6.005839 7.061409 9.143252 8.881427 9.916263 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943646 38 H 6.202559 4.841421 2.712798 2.746678 2.167458 39 H 8.153575 6.872705 5.057052 4.651568 3.403768 40 H 6.954630 6.192111 5.917926 4.623381 3.405000 41 H 4.477433 3.778540 4.072691 2.667574 2.149547 42 H 2.693316 3.888084 6.087813 5.899810 7.096057 43 H 2.770720 3.486274 5.205697 5.384656 6.699882 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487126 13.738619 13.958708 12.959215 11.629325 33 H 9.507010 10.858716 11.417701 10.729379 9.360745 34 H 8.931403 10.213083 10.598277 9.781506 8.437788 35 H 11.154248 12.180945 12.101114 10.975346 9.830812 36 H 6.252445 7.325325 7.314281 6.223408 4.923609 37 H 2.884834 4.218145 5.266990 5.308240 4.319976 38 H 1.084423 2.128841 3.384369 3.876482 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300044 9.451097 9.560142 8.541029 7.253101 43 H 7.708969 8.959705 9.316921 8.507563 7.182063 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836404 4.164470 0.000000 34 H 11.984563 5.223728 3.852471 0.000000 35 H 13.308232 6.126477 7.329368 4.260448 0.000000 36 H 8.632009 6.781993 5.425806 4.510810 5.821531 37 H 6.598425 10.681207 7.211793 6.970721 10.070341 38 H 4.576423 12.486620 9.235775 8.839533 11.427218 39 H 2.672291 14.623043 11.574821 11.020928 13.143131 40 H 2.674147 13.303365 11.360109 10.304228 11.102504 41 H 4.593617 10.882878 8.934942 7.896142 8.979061 42 H 10.883984 4.586867 3.829268 4.541594 6.136187 43 H 10.691783 5.131900 2.758224 4.519609 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607663 2.210947 0.000000 39 H 8.326285 4.658934 2.450557 0.000000 40 H 6.548039 6.333967 4.960918 4.306063 0.000000 41 H 4.115057 4.805249 4.303163 4.959302 2.478216 42 H 2.668474 7.061662 8.473489 10.384615 8.879131 43 H 3.314866 6.033474 7.671630 9.782019 9.039473 41 42 43 41 H 0.000000 42 H 6.513051 0.000000 43 H 6.669550 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167519 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6476944790 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.000088 -0.000050 0.000029 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2019. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2798 118. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2019. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3256 379. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000131 0.000000073 0.000000251 2 9 -0.000001515 -0.000000408 0.000000707 3 9 -0.000000481 -0.000000201 -0.000000450 4 8 -0.000000573 -0.000000240 -0.000000055 5 1 -0.000000548 -0.000000140 0.000000257 6 7 -0.000001495 -0.000000500 -0.000000733 7 7 -0.000001258 -0.000000528 -0.000000883 8 7 -0.000000906 -0.000000422 -0.000000644 9 7 0.000000552 0.000000145 -0.000000014 10 7 0.000002581 0.000000831 0.000000503 11 6 -0.000001500 -0.000000451 -0.000000903 12 6 -0.000001220 -0.000000404 -0.000000570 13 6 -0.000000663 -0.000000256 -0.000000606 14 6 -0.000000452 -0.000000064 -0.000000129 15 6 -0.000000711 -0.000000310 0.000000059 16 6 -0.000001031 -0.000000228 0.000000241 17 6 -0.000001341 -0.000000366 0.000000413 18 6 -0.000001213 -0.000000414 0.000000291 19 6 -0.000000974 -0.000000198 0.000000053 20 6 -0.000000828 -0.000000234 -0.000000076 21 6 -0.000000142 -0.000000104 -0.000000197 22 6 0.000000213 0.000000133 0.000000085 23 6 0.000000635 0.000000242 0.000000256 24 6 0.000000674 0.000000212 0.000000294 25 6 0.000001189 0.000000391 0.000000299 26 6 0.000001461 0.000000473 0.000000331 27 6 0.000001801 0.000000585 0.000000486 28 6 0.000001914 0.000000585 0.000000340 29 6 0.000001607 0.000000570 0.000000247 30 6 0.000001265 0.000000343 0.000000161 31 6 0.000002229 0.000000770 0.000000534 32 1 -0.000001785 -0.000000635 -0.000000930 33 1 -0.000001030 -0.000000359 -0.000000489 34 1 -0.000001094 -0.000000301 0.000000401 35 1 -0.000001442 -0.000000400 0.000000483 36 1 -0.000000062 -0.000000025 -0.000000243 37 1 0.000000785 0.000000269 0.000000429 38 1 0.000001389 0.000000446 0.000000446 39 1 0.000002012 0.000000667 0.000000573 40 1 0.000001689 0.000000536 0.000000209 41 1 0.000001037 0.000000332 0.000000097 42 1 -0.000000479 -0.000000227 -0.000000786 43 1 -0.000000423 -0.000000189 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002581 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000030 Search for a local minimum. Step number 121 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 121 DE= -4.87D-11 DEPred=-1.53D-11 R= 3.19D+00 Trust test= 3.19D+00 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00078 0.00281 0.00383 0.00506 0.00672 Eigenvalues --- 0.01159 0.01499 0.01578 0.01716 0.01804 Eigenvalues --- 0.01815 0.01853 0.01980 0.02075 0.02080 Eigenvalues --- 0.02114 0.02137 0.02140 0.02149 0.02183 Eigenvalues --- 0.02195 0.02200 0.02212 0.02222 0.02354 Eigenvalues --- 0.02387 0.02432 0.02494 0.02511 0.02568 Eigenvalues --- 0.02776 0.03841 0.04728 0.04964 0.05503 Eigenvalues --- 0.05766 0.06120 0.06763 0.07070 0.07385 Eigenvalues --- 0.07653 0.08540 0.09355 0.11530 0.12723 Eigenvalues --- 0.15010 0.15345 0.15786 0.15873 0.15994 Eigenvalues --- 0.16000 0.16006 0.16037 0.16081 0.16130 Eigenvalues --- 0.16184 0.16283 0.19064 0.21128 0.22084 Eigenvalues --- 0.22722 0.22995 0.23355 0.23695 0.23850 Eigenvalues --- 0.23868 0.24149 0.24266 0.24816 0.25021 Eigenvalues --- 0.25160 0.25679 0.25893 0.26606 0.26838 Eigenvalues --- 0.27632 0.28807 0.32265 0.33783 0.34348 Eigenvalues --- 0.34550 0.34736 0.34992 0.35254 0.35360 Eigenvalues --- 0.35369 0.35391 0.35451 0.35545 0.35826 Eigenvalues --- 0.35902 0.35934 0.36293 0.36559 0.40118 Eigenvalues --- 0.40615 0.40925 0.41248 0.42062 0.42539 Eigenvalues --- 0.43420 0.44357 0.44932 0.45720 0.45963 Eigenvalues --- 0.46687 0.46827 0.47098 0.47907 0.49070 Eigenvalues --- 0.50260 0.50875 0.51676 0.52555 0.52581 Eigenvalues --- 0.53620 0.54585 0.55085 0.55890 0.57352 Eigenvalues --- 0.60183 0.67042 1.26750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-9.21990945D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62946 0.37054 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 -0.00000 0.00000 3.34340 R2 3.17624 -0.00000 -0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 -0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 -0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 -0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 0.00000 2.53604 R14 2.52435 0.00000 -0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 -0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 -0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 0.00000 2.79261 R23 2.64215 0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63742 0.00000 -0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 -0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 -0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 -0.00000 0.00000 0.00000 2.58835 R31 2.60899 0.00000 -0.00000 0.00000 -0.00000 2.60899 R32 2.05106 0.00000 -0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 -0.00000 0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 -0.00000 -0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 -0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 -0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 -0.00000 0.00000 -0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 -0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 -0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 A1 1.55442 0.00000 -0.00000 0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 -0.00000 0.00000 -0.00000 1.90745 A3 1.78742 0.00000 0.00000 -0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.956064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200612 5.357296 7.722658 2 9 0 -0.349922 7.417944 1.469618 3 9 0 2.952300 10.149495 4.814114 4 8 0 2.729748 5.925647 5.047760 5 1 0 1.785137 5.732432 4.980048 6 7 0 5.158139 6.088285 1.631977 7 7 0 4.906016 8.150119 2.525586 8 7 0 4.745845 7.199224 3.471109 9 7 0 1.882678 7.727844 8.746253 10 7 0 -0.105236 9.146651 15.942545 11 6 0 5.151698 7.433668 1.444588 12 6 0 4.894492 5.980073 2.920975 13 6 0 4.414076 7.549004 4.828424 14 6 0 2.914222 7.317102 5.135081 15 6 0 2.014236 8.094528 4.123091 16 6 0 1.193725 7.391108 3.236055 17 6 0 0.433829 8.105577 2.322590 18 6 0 0.417223 9.501099 2.306412 19 6 0 1.256593 10.199058 3.160037 20 6 0 2.045119 9.486320 4.023921 21 6 0 2.562536 7.842267 6.470885 22 6 0 2.206057 7.121807 7.593366 23 6 0 1.769417 5.504772 9.340496 24 6 0 1.643084 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070087 6.427765 12.128682 27 6 0 0.716132 6.893109 13.384915 28 6 0 0.558535 8.268834 13.596117 29 6 0 0.758868 9.171486 12.542728 30 6 0 1.112073 8.695796 11.291390 31 6 0 0.192526 8.752924 14.890558 32 1 0 5.339629 7.900387 0.486926 33 1 0 4.803697 5.067496 3.491973 34 1 0 1.168353 6.308361 3.198598 35 1 0 -0.298589 9.996199 1.649614 36 1 0 2.576521 8.920319 6.595972 37 1 0 1.619105 4.621715 9.947163 38 1 0 1.191583 5.359517 11.987055 39 1 0 0.562527 6.197425 14.202328 40 1 0 0.636473 10.235972 12.710067 41 1 0 1.268427 9.385570 10.469754 42 1 0 4.668005 8.597189 4.970534 43 1 0 4.998708 6.932089 5.515103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060596 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799153 4.441008 4.571679 0.966543 0.000000 6 N 6.810118 5.668605 5.611162 4.194176 4.765853 7 N 6.490658 5.410733 3.612738 4.005719 4.648600 8 N 5.286453 5.479109 3.704668 2.858754 3.632377 9 N 2.601601 7.617740 4.740275 4.200511 4.263271 10 N 9.340379 14.577857 11.584308 11.709327 11.636440 11 C 7.241160 5.501699 4.854562 4.595956 5.169856 12 C 5.540850 5.628303 4.973949 3.035177 3.737539 13 C 4.252012 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525932 3.617725 2.362279 2.463943 2.523165 16 C 5.027904 2.346032 3.632018 2.790917 2.478404 17 C 6.311522 1.347095 4.089987 4.177307 3.810503 18 C 7.048923 2.372398 3.624307 5.064249 4.818960 19 C 6.719475 3.629464 2.369356 4.898543 4.852066 20 C 5.545600 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803029 2.867072 2.393048 2.697842 22 C 1.769250 6.642365 4.177081 2.860972 2.989475 23 C 1.680796 8.372726 6.592479 4.418931 4.366415 24 C 2.560246 8.511938 6.059134 4.890757 4.877705 25 C 3.989369 9.735113 7.067090 6.350120 6.313191 26 C 4.673011 10.798728 8.420029 7.290134 7.217877 27 C 6.051739 11.974399 9.437326 8.631267 8.551709 28 C 6.758031 12.190213 9.294652 9.125738 9.065016 29 C 6.313457 11.265793 8.093152 8.402046 8.371048 30 C 5.006630 10.011870 6.888742 7.019509 7.004825 31 C 8.181778 13.498076 10.540469 10.550434 10.482270 32 H 8.287133 5.793912 5.429768 5.613581 6.125569 33 H 4.975815 6.014509 5.567984 2.730964 3.430482 34 H 4.736792 2.554546 4.532843 2.450270 1.971213 35 H 8.040354 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091035 2.197066 3.374685 3.660618 37 H 2.414053 9.141375 7.660415 5.190175 5.092494 38 H 4.382148 10.827274 8.803130 7.130236 7.041983 39 H 6.736116 12.823578 10.462716 9.411526 9.314582 40 H 7.149983 11.630218 8.229010 9.037237 9.019673 41 H 4.964121 9.353772 5.950233 6.595797 6.614323 42 H 4.915193 6.231101 2.319001 3.301506 4.064215 43 H 3.896488 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929329 6.025306 0.000000 10 N 15.551497 14.356898 13.522654 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205802 1.345761 6.786722 14.303349 13 C 3.592297 2.430310 1.440389 4.667906 12.103733 14 C 4.337844 3.386831 2.477406 3.778010 11.369505 15 C 4.484951 3.304165 2.947598 4.639547 12.053987 16 C 4.470682 3.855123 3.565056 5.563302 12.892793 17 C 5.183196 4.477014 4.553466 6.595855 13.670318 18 C 5.880343 4.692808 5.039059 6.838388 13.650741 19 C 5.869879 4.233081 4.612011 6.140415 12.897854 20 C 5.192199 3.495022 3.581945 5.041731 12.115816 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732095 5.833489 4.842470 1.342015 8.896677 23 C 8.440686 7.954817 6.795586 2.303909 7.769470 24 C 8.856843 8.010771 6.990412 1.335829 6.853888 25 C 10.279970 9.321069 8.355245 2.435633 5.383617 26 C 11.269792 10.483335 9.437156 3.713668 4.829004 27 C 12.590103 11.707273 10.705879 4.855388 3.506361 28 C 13.001991 11.894173 11.008788 5.056402 2.591694 29 C 12.161586 10.889682 10.103468 4.214294 3.507998 30 C 10.792312 9.567188 8.752189 2.829926 4.828909 31 C 14.406512 13.246619 12.391550 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573984 13.991207 34 H 4.291984 4.220799 3.696802 5.770760 13.118159 35 H 6.711779 5.591355 6.048737 7.763096 14.319462 36 H 6.271077 4.752662 4.175273 2.554824 9.726329 37 H 9.155212 8.850606 7.639328 3.340613 7.706685 38 H 11.112709 10.540582 9.409497 4.073006 5.627612 39 H 13.384516 12.610520 11.561263 5.818396 3.488867 40 H 12.663840 11.238481 10.557799 4.853407 3.490798 41 H 10.203344 8.824296 8.115021 2.468970 5.647608 42 H 4.204853 2.496856 2.051497 4.771778 11.977928 43 H 3.976944 3.229458 2.076828 4.558860 11.818887 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344734 3.973157 3.596002 2.563570 1.398167 17 C 4.845682 4.977284 4.736174 3.831991 2.395749 18 C 5.237581 5.728984 5.113321 4.359612 2.798074 19 C 5.075627 5.575958 4.447022 3.867067 2.435270 20 C 4.529588 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510216 3.564091 2.565697 3.609125 23 C 8.803739 7.155575 5.615327 4.720236 5.829930 24 C 9.012400 7.591638 5.669799 4.785901 5.750679 25 C 10.377493 9.017233 6.990701 6.156732 7.027683 26 C 11.481343 9.980400 8.107602 7.287126 8.231585 27 C 12.749033 11.304263 9.344438 8.548165 9.429202 28 C 13.017461 11.747239 9.604988 8.834262 9.585805 29 C 12.061744 10.948363 8.689274 7.934577 8.580563 30 C 10.717790 9.578398 7.347672 6.561149 7.249822 31 C 14.391940 13.155536 10.978044 10.229298 10.940313 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495543 3.750862 3.838000 2.795637 2.181880 35 H 6.026128 6.686832 6.188926 5.445016 3.883761 36 H 5.947976 5.246298 2.895054 2.195119 2.667064 37 H 9.627049 7.870237 6.525517 5.665560 6.792376 38 H 11.451123 9.812770 8.150111 7.331383 8.366539 39 H 13.614283 12.086443 10.224054 9.433934 10.358450 40 H 12.455970 11.492160 9.143872 8.431391 8.956571 41 H 10.017151 9.040455 6.715109 5.953649 6.519444 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541372 4.670020 4.969601 4.268684 2.993036 22 C 4.481461 5.647094 6.067358 5.479540 4.284596 23 C 6.415129 7.602564 8.202280 7.778006 6.647910 24 C 6.527361 7.605172 7.972870 7.379804 6.293845 25 C 7.833033 8.820713 9.069365 8.415770 7.410308 26 C 8.945508 9.968918 10.312546 9.731085 8.717373 27 C 10.172288 11.132152 11.385262 10.759624 9.804038 28 C 10.416561 11.275399 11.357635 10.636014 9.763152 29 C 9.485410 10.280712 10.247318 9.451905 8.621116 30 C 8.160716 9.013753 9.047716 8.270403 7.369641 31 C 11.776433 12.586942 12.608370 11.867125 11.047795 32 H 5.000560 5.242008 5.486610 5.394497 5.087172 33 H 4.300764 5.449142 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896540 2.686669 37 H 7.272514 8.466185 9.145162 8.792227 7.676632 38 H 8.983728 10.075561 10.557803 10.066858 9.009469 39 H 11.049092 12.032697 12.346992 11.765500 10.798837 40 H 9.907607 10.605628 10.431882 9.570213 8.831501 41 H 7.503989 8.289223 8.208413 7.354853 6.493240 42 H 4.066161 5.018121 5.097425 4.181102 2.926800 43 H 4.458998 5.692745 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726649 3.019099 2.506586 1.400873 27 C 7.218997 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216952 4.262233 2.791924 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105841 4.165288 3.797462 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842311 10.005825 11.351615 33 H 4.647158 5.271560 6.603278 7.213130 8.658100 34 H 3.873562 4.588301 6.223338 6.566672 7.935350 35 H 6.005840 7.061413 9.143261 8.881437 9.916276 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202555 4.841419 2.712797 2.746677 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954634 6.192112 5.917924 4.623381 3.405000 41 H 4.477438 3.778542 4.072690 2.667574 2.149547 42 H 2.693317 3.888082 6.087809 5.899806 7.096053 43 H 2.770718 3.486269 5.205688 5.384647 6.699871 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487117 13.738612 13.958707 12.959222 11.629331 33 H 9.506992 10.858699 11.417692 10.729377 9.360745 34 H 8.931422 10.213103 10.598289 9.781509 8.437789 35 H 11.154275 12.180973 12.101131 10.975350 9.830811 36 H 6.252444 7.325324 7.314283 6.223412 4.923613 37 H 2.884833 4.218142 5.266987 5.308237 4.319973 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300030 9.451084 9.560138 8.541036 7.253109 43 H 7.708945 8.959683 9.316910 8.507565 7.182067 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836394 4.164470 0.000000 34 H 11.984576 5.223721 3.852472 0.000000 35 H 13.308250 6.126481 7.329374 4.260448 0.000000 36 H 8.632011 6.781996 5.425806 4.510810 5.821531 37 H 6.598422 10.681203 7.211784 6.970730 10.070350 38 H 4.576424 12.486605 9.235749 8.839560 11.427254 39 H 2.672291 14.623032 11.574798 11.020953 13.143167 40 H 2.674147 13.303376 11.360113 10.304226 11.102498 41 H 4.593617 10.882891 8.934949 7.896134 8.979046 42 H 10.883981 4.586868 3.829267 4.541591 6.136187 43 H 10.691772 5.131900 2.758222 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607658 2.210947 0.000000 39 H 8.326283 4.658932 2.450558 0.000000 40 H 6.548045 6.333964 4.960918 4.306063 0.000000 41 H 4.115064 4.805246 4.303163 4.959302 2.478216 42 H 2.668476 7.061659 8.473464 10.384596 8.879146 43 H 3.314865 6.033466 7.671594 9.781989 9.039483 41 42 43 41 H 0.000000 42 H 6.513071 0.000000 43 H 6.669568 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167520 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474646206 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000033 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 87. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2853 136. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2588 1768. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 3 cycles NFock= 3 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 0.000000152 0.000000099 0.000000267 2 9 -0.000001548 -0.000000427 0.000000687 3 9 -0.000000535 -0.000000186 -0.000000444 4 8 -0.000000623 -0.000000194 -0.000000022 5 1 -0.000000534 -0.000000149 0.000000258 6 7 -0.000001519 -0.000000557 -0.000000715 7 7 -0.000001207 -0.000000472 -0.000000810 8 7 -0.000000976 -0.000000356 -0.000000721 9 7 0.000000542 0.000000024 -0.000000007 10 7 0.000002561 0.000000849 0.000000541 11 6 -0.000001545 -0.000000494 -0.000000817 12 6 -0.000001163 -0.000000413 -0.000000587 13 6 -0.000000566 -0.000000220 -0.000000615 14 6 -0.000000571 -0.000000138 -0.000000025 15 6 -0.000000716 -0.000000328 0.000000031 16 6 -0.000000996 -0.000000249 0.000000313 17 6 -0.000001322 -0.000000470 0.000000441 18 6 -0.000001409 -0.000000662 0.000000161 19 6 -0.000000933 0.000000488 0.000000060 20 6 -0.000000618 -0.000000595 0.000000014 21 6 -0.000000171 -0.000000102 -0.000000020 22 6 0.000000211 0.000000189 -0.000000047 23 6 0.000000658 0.000000205 0.000000189 24 6 0.000000791 0.000000365 0.000000135 25 6 0.000001158 0.000000365 0.000000267 26 6 0.000001416 0.000000462 0.000000445 27 6 0.000001771 0.000000736 0.000000495 28 6 0.000001870 0.000000647 0.000000468 29 6 0.000001608 0.000000432 0.000000374 30 6 0.000001254 0.000000443 0.000000235 31 6 0.000002340 0.000000636 0.000000199 32 1 -0.000001793 -0.000000632 -0.000000927 33 1 -0.000001022 -0.000000357 -0.000000531 34 1 -0.000001078 -0.000000288 0.000000385 35 1 -0.000001426 -0.000000345 0.000000461 36 1 -0.000000047 -0.000000126 -0.000000245 37 1 0.000000778 0.000000292 0.000000399 38 1 0.000001354 0.000000458 0.000000455 39 1 0.000001999 0.000000666 0.000000537 40 1 0.000001718 0.000000514 0.000000185 41 1 0.000001064 0.000000325 0.000000094 42 1 -0.000000514 -0.000000254 -0.000000800 43 1 -0.000000412 -0.000000179 -0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002561 RMS 0.000000796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000467 RMS 0.000000063 Search for a local minimum. Step number 122 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 122 DE= -8.19D-12 DEPred=-4.96D-12 R= 1.65D+00 Trust test= 1.65D+00 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00076 0.00289 0.00388 0.00507 0.00673 Eigenvalues --- 0.01161 0.01500 0.01574 0.01716 0.01798 Eigenvalues --- 0.01809 0.01856 0.01976 0.02075 0.02079 Eigenvalues --- 0.02115 0.02138 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02371 Eigenvalues --- 0.02392 0.02433 0.02491 0.02512 0.02565 Eigenvalues --- 0.02777 0.03837 0.04741 0.04965 0.05500 Eigenvalues --- 0.05774 0.06124 0.06761 0.07071 0.07381 Eigenvalues --- 0.07671 0.08540 0.09367 0.11703 0.12717 Eigenvalues --- 0.14982 0.15353 0.15777 0.15877 0.15992 Eigenvalues --- 0.16001 0.16006 0.16041 0.16081 0.16127 Eigenvalues --- 0.16185 0.16302 0.19030 0.21102 0.22084 Eigenvalues --- 0.22725 0.22994 0.23360 0.23682 0.23836 Eigenvalues --- 0.23867 0.24150 0.24285 0.24803 0.25020 Eigenvalues --- 0.25154 0.25677 0.25892 0.26630 0.26852 Eigenvalues --- 0.27642 0.28817 0.32294 0.33776 0.34344 Eigenvalues --- 0.34556 0.34723 0.34993 0.35253 0.35363 Eigenvalues --- 0.35369 0.35390 0.35451 0.35540 0.35803 Eigenvalues --- 0.35900 0.35927 0.36173 0.36559 0.40118 Eigenvalues --- 0.40564 0.40875 0.41225 0.42061 0.42538 Eigenvalues --- 0.43406 0.44226 0.44887 0.45714 0.46044 Eigenvalues --- 0.46686 0.46830 0.47114 0.47910 0.49070 Eigenvalues --- 0.50299 0.50819 0.51679 0.52576 0.52589 Eigenvalues --- 0.53615 0.54585 0.55123 0.56038 0.57364 Eigenvalues --- 0.60206 0.67016 1.26737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-3.33313302D-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: 0.36378 0.63622 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 -0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 -0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 -0.00000 0.00000 -0.00000 2.65760 R7 2.56698 0.00000 -0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 -0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 -0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 -0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 -0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92595 0.00000 -0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 -0.00000 -0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 0.00000 2.95093 R22 2.79261 -0.00000 -0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 -0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 -0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 -0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 -0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.696119D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200620 5.357295 7.722660 2 9 0 -0.349928 7.417933 1.469628 3 9 0 2.952297 10.149494 4.814113 4 8 0 2.729756 5.925646 5.047762 5 1 0 1.785147 5.732429 4.980050 6 7 0 5.158139 6.088292 1.631973 7 7 0 4.906014 8.150124 2.525582 8 7 0 4.745846 7.199229 3.471106 9 7 0 1.882682 7.727843 8.746253 10 7 0 -0.105243 9.146653 15.942541 11 6 0 5.151695 7.433674 1.444584 12 6 0 4.894496 5.980078 2.920971 13 6 0 4.414079 7.549008 4.828421 14 6 0 2.914227 7.317102 5.135082 15 6 0 2.014236 8.094525 4.123094 16 6 0 1.193723 7.391102 3.236061 17 6 0 0.433823 8.105568 2.322597 18 6 0 0.417215 9.501091 2.306418 19 6 0 1.256585 10.199053 3.160041 20 6 0 2.045115 9.486317 4.023922 21 6 0 2.562541 7.842267 6.470886 22 6 0 2.206063 7.121807 7.593366 23 6 0 1.769422 5.504772 9.340496 24 6 0 1.643087 6.851459 9.725531 25 6 0 1.270721 7.321067 11.068396 26 6 0 1.070062 6.427764 12.128675 27 6 0 0.716105 6.893108 13.384907 28 6 0 0.558532 8.268836 13.596115 29 6 0 0.758890 9.171488 12.542732 30 6 0 1.112097 8.695798 11.291394 31 6 0 0.192521 8.752926 14.890555 32 1 0 5.339623 7.900394 0.486921 33 1 0 4.803703 5.067501 3.491970 34 1 0 1.168354 6.308355 3.198605 35 1 0 -0.298601 9.996188 1.649622 36 1 0 2.576525 8.920319 6.595972 37 1 0 1.619113 4.621714 9.947164 38 1 0 1.191538 5.359514 11.987045 39 1 0 0.562480 6.197423 14.202316 40 1 0 0.636514 10.235977 12.710075 41 1 0 1.268471 9.385573 10.469763 42 1 0 4.668005 8.597194 4.970531 43 1 0 4.998715 6.932095 5.515099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060590 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799152 4.441006 4.571678 0.966543 0.000000 6 N 6.810121 5.668607 5.611160 4.194176 4.765851 7 N 6.490660 5.410736 3.612736 4.005719 4.648599 8 N 5.286455 5.479111 3.704666 2.858754 3.632376 9 N 2.601601 7.617734 4.740275 4.200511 4.263271 10 N 9.340379 14.577845 11.584307 11.709327 11.636439 11 C 7.241162 5.501702 4.854560 4.595957 5.169855 12 C 5.540852 5.628304 4.973947 3.035177 3.737538 13 C 4.252014 5.830475 2.983210 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525930 3.617724 2.362279 2.463943 2.523164 16 C 5.027900 2.346032 3.632018 2.790917 2.478402 17 C 6.311518 1.347095 4.089987 4.177307 3.810502 18 C 7.048919 2.372398 3.624307 5.064249 4.818958 19 C 6.719473 3.629464 2.369356 4.898544 4.852066 20 C 5.545599 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803027 2.867073 2.393048 2.697842 22 C 1.769250 6.642361 4.177081 2.860972 2.989476 23 C 1.680796 8.372718 6.592479 4.418931 4.366414 24 C 2.560246 8.511929 6.059133 4.890757 4.877705 25 C 3.989369 9.735104 7.067090 6.350120 6.313190 26 C 4.673011 10.798708 8.420030 7.290133 7.217872 27 C 6.051739 11.974379 9.437326 8.631267 8.551705 28 C 6.758031 12.190202 9.294652 9.125738 9.065016 29 C 6.313457 11.265792 8.093150 8.402046 8.371051 30 C 5.006630 10.011871 6.888740 7.019509 7.004828 31 C 8.181778 13.498065 10.540468 10.550434 10.482270 32 H 8.287135 5.793917 5.429766 5.613582 6.125568 33 H 4.975818 6.014509 5.567982 2.730963 3.430481 34 H 4.736788 2.554546 4.532844 2.450270 1.971211 35 H 8.040350 2.585040 4.539365 6.106358 5.797706 36 H 3.755778 6.091034 2.197066 3.374685 3.660619 37 H 2.414052 9.141367 7.660415 5.190175 5.092492 38 H 4.382149 10.827246 8.803132 7.130236 7.041975 39 H 6.736116 12.823552 10.462717 9.411526 9.314576 40 H 7.149984 11.630223 8.229007 9.037237 9.019678 41 H 4.964121 9.353783 5.950229 6.595798 6.614331 42 H 4.915196 6.231102 2.318999 3.301506 4.064215 43 H 3.896493 6.723828 3.876966 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929329 6.025307 0.000000 10 N 15.551499 14.356899 13.522656 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005458 15.516457 12 C 1.320126 2.205802 1.345761 6.786724 14.303352 13 C 3.592297 2.430310 1.440389 4.667908 12.103735 14 C 4.337844 3.386832 2.477406 3.778009 11.369505 15 C 4.484951 3.304166 2.947599 4.639544 12.053983 16 C 4.470683 3.855126 3.565058 5.563298 12.892786 17 C 5.183197 4.477017 4.553467 6.595849 13.670308 18 C 5.880343 4.692810 5.039059 6.838383 13.650731 19 C 5.869879 4.233081 4.612011 6.140411 12.897847 20 C 5.192197 3.495021 3.581944 5.041729 12.115812 21 C 5.764429 4.599137 3.765501 2.377519 9.926266 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440689 7.954819 6.795589 2.303909 7.769470 24 C 8.856845 8.010773 6.990415 1.335829 6.853888 25 C 10.279973 9.321071 8.355248 2.435633 5.383617 26 C 11.269799 10.483341 9.437163 3.713668 4.829004 27 C 12.590110 11.707278 10.705886 4.855388 3.506361 28 C 13.001994 11.894174 11.008790 5.056402 2.591694 29 C 12.161585 10.889678 10.103466 4.214293 3.507998 30 C 10.792310 9.567185 8.752186 2.829926 4.828908 31 C 14.406514 13.246620 12.391552 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955266 16.433987 33 H 2.151099 3.232173 2.132615 6.573986 13.991210 34 H 4.291987 4.220803 3.696805 5.770755 13.118152 35 H 6.711779 5.591357 6.048738 7.763090 14.319450 36 H 6.271076 4.752661 4.175272 2.554824 9.726328 37 H 9.155215 8.850609 7.639331 3.340613 7.706687 38 H 11.112720 10.540593 9.409510 4.073007 5.627612 39 H 13.384525 12.610529 11.561273 5.818396 3.488867 40 H 12.663835 11.238474 10.557794 4.853406 3.490798 41 H 10.203338 8.824288 8.115013 2.468969 5.647608 42 H 4.204853 2.496856 2.051497 4.771780 11.977931 43 H 3.976945 3.229458 2.076828 4.558864 11.818892 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344737 3.973158 3.596003 2.563570 1.398167 17 C 4.845685 4.977284 4.736175 3.831991 2.395749 18 C 5.237582 5.728983 5.113321 4.359612 2.798073 19 C 5.075627 5.575957 4.447022 3.867067 2.435271 20 C 4.529587 4.650718 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424129 22 C 6.825066 5.510217 3.564093 2.565697 3.609123 23 C 8.803741 7.155579 5.615330 4.720236 5.829927 24 C 9.012402 7.591640 5.669802 4.785901 5.750676 25 C 10.377495 9.017235 6.990704 6.156732 7.027680 26 C 11.481349 9.980407 8.107610 7.287127 8.231579 27 C 12.749038 11.304271 9.344446 8.548165 9.429196 28 C 13.017462 11.747242 9.604990 8.834261 9.585801 29 C 12.061741 10.948361 8.689271 7.934576 8.580562 30 C 10.717788 9.578395 7.347669 6.561148 7.249822 31 C 14.391941 13.155539 10.978047 10.229298 10.940309 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366102 4.164411 34 H 4.495546 3.750864 3.838002 2.795637 2.181880 35 H 6.026129 6.686832 6.188926 5.445016 3.883761 36 H 5.947975 5.246297 2.895054 2.195119 2.667064 37 H 9.627051 7.870240 6.525520 5.665560 6.792373 38 H 11.451133 9.812782 8.150125 7.331385 8.366531 39 H 13.614291 12.086453 10.224065 9.433935 10.358442 40 H 12.455964 11.492156 9.143865 8.431389 8.956572 41 H 10.017145 9.040449 6.715099 5.953647 6.519446 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400194 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541371 4.670018 4.969599 4.268684 2.993036 22 C 4.481458 5.647090 6.067355 5.479538 4.284594 23 C 6.415123 7.602557 8.202273 7.778002 6.647907 24 C 6.527355 7.605165 7.972863 7.379799 6.293842 25 C 7.833027 8.820705 9.069357 8.415765 7.410304 26 C 8.945496 9.968902 10.312531 9.731075 8.717368 27 C 10.172276 11.132136 11.385246 10.759614 9.804032 28 C 10.416554 11.275389 11.357626 10.636008 9.763148 29 C 9.485409 10.280710 10.247317 9.451904 8.621114 30 C 8.160716 9.013753 9.047716 8.270403 7.369640 31 C 11.776426 12.586932 12.608360 11.867118 11.047791 32 H 5.000563 5.242011 5.486611 5.394497 5.087171 33 H 4.300764 5.449141 6.348507 6.247004 5.236289 34 H 1.083692 2.130000 3.399084 3.891890 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849404 4.837374 3.896540 2.686669 37 H 7.272508 8.466178 9.145156 8.792223 7.676629 38 H 8.983711 10.075539 10.557782 10.066845 9.009463 39 H 11.049077 12.032676 12.346972 11.765487 10.798830 40 H 9.907610 10.605632 10.431885 9.570215 8.831501 41 H 7.503995 8.289232 8.208422 7.354858 6.493242 42 H 4.066162 5.018122 5.097425 4.181102 2.926800 43 H 4.458998 5.692745 6.155122 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019099 2.506587 1.400873 27 C 7.218997 5.984499 4.403886 3.775190 2.420118 28 C 7.413966 6.329535 5.216952 4.262233 2.791924 29 C 6.472040 5.549029 4.971951 3.755124 2.420680 30 C 5.105840 4.165288 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842313 10.005826 11.351616 33 H 4.647158 5.271562 6.603282 7.213133 8.658104 34 H 3.873561 4.588297 6.223332 6.566666 7.935344 35 H 6.005839 7.061410 9.143254 8.881429 9.916267 36 H 1.085375 2.089661 4.455310 3.865957 4.925983 37 H 4.831824 3.483581 1.081864 2.240861 2.943645 38 H 6.202557 4.841420 2.712797 2.746678 2.167458 39 H 8.153574 6.872704 5.057051 4.651567 3.403768 40 H 6.954632 6.192112 5.917925 4.623381 3.405000 41 H 4.477435 3.778541 4.072691 2.667574 2.149547 42 H 2.693317 3.888084 6.087812 5.899809 7.096056 43 H 2.770719 3.486272 5.205693 5.384652 6.699877 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487122 13.738617 13.958708 12.959219 11.629328 33 H 9.507001 10.858707 11.417695 10.729376 9.360744 34 H 8.931410 10.213091 10.598282 9.781508 8.437790 35 H 11.154257 12.180955 12.101120 10.975348 9.830812 36 H 6.252445 7.325325 7.314282 6.223410 4.923611 37 H 2.884833 4.218143 5.266988 5.308239 4.319974 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300039 9.451093 9.560141 8.541032 7.253104 43 H 7.708959 8.959696 9.316915 8.507562 7.182063 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836398 4.164470 0.000000 34 H 11.984569 5.223725 3.852473 0.000000 35 H 13.308239 6.126483 7.329373 4.260448 0.000000 36 H 8.632010 6.781995 5.425805 4.510810 5.821531 37 H 6.598423 10.681205 7.211788 6.970724 10.070343 38 H 4.576424 12.486613 9.235762 8.839543 11.427229 39 H 2.672291 14.623039 11.574810 11.020937 13.143143 40 H 2.674147 13.303371 11.360109 10.304229 11.102503 41 H 4.593617 10.882884 8.934943 7.896141 8.979056 42 H 10.883984 4.586867 3.829267 4.541593 6.136187 43 H 10.691777 5.131900 2.758223 4.519609 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607661 2.210946 0.000000 39 H 8.326284 4.658932 2.450558 0.000000 40 H 6.548042 6.333965 4.960918 4.306063 0.000000 41 H 4.115060 4.805248 4.303163 4.959302 2.478216 42 H 2.668475 7.061662 8.473480 10.384609 8.879137 43 H 3.314865 6.033471 7.671615 9.782007 9.039475 41 42 43 41 H 0.000000 42 H 6.513059 0.000000 43 H 6.669555 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167519 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475770438 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000020 -0.000012 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3230. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2893 2725. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2661. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2167 1835. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 Conv=0.11D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000184 0.000000041 0.000000147 2 9 -0.000001514 -0.000000384 0.000000736 3 9 -0.000000555 -0.000000231 -0.000000479 4 8 -0.000000545 -0.000000193 -0.000000019 5 1 -0.000000602 -0.000000150 0.000000264 6 7 -0.000001523 -0.000000525 -0.000000668 7 7 -0.000001202 -0.000000410 -0.000000855 8 7 -0.000000988 -0.000000389 -0.000000662 9 7 0.000000508 0.000000194 0.000000093 10 7 0.000002576 0.000000833 0.000000501 11 6 -0.000001543 -0.000000541 -0.000000836 12 6 -0.000001143 -0.000000443 -0.000000669 13 6 -0.000000608 -0.000000236 -0.000000619 14 6 -0.000000478 -0.000000172 -0.000000184 15 6 -0.000000784 -0.000000174 -0.000000021 16 6 -0.000001054 -0.000000294 0.000000274 17 6 -0.000001283 -0.000000333 0.000000425 18 6 -0.000001194 -0.000000289 0.000000369 19 6 -0.000000989 -0.000000501 0.000000029 20 6 -0.000000760 -0.000000135 -0.000000118 21 6 -0.000000102 -0.000000043 -0.000000202 22 6 0.000000169 0.000000047 0.000000047 23 6 0.000000618 0.000000235 0.000000327 24 6 0.000000773 0.000000221 0.000000262 25 6 0.000001155 0.000000382 0.000000269 26 6 0.000001439 0.000000484 0.000000386 27 6 0.000001815 0.000000549 0.000000450 28 6 0.000001899 0.000000620 0.000000369 29 6 0.000001622 0.000000541 0.000000224 30 6 0.000001256 0.000000378 0.000000196 31 6 0.000002247 0.000000755 0.000000514 32 1 -0.000001793 -0.000000632 -0.000000915 33 1 -0.000001025 -0.000000352 -0.000000523 34 1 -0.000001073 -0.000000306 0.000000387 35 1 -0.000001413 -0.000000394 0.000000488 36 1 -0.000000054 -0.000000010 -0.000000227 37 1 0.000000771 0.000000272 0.000000405 38 1 0.000001375 0.000000467 0.000000470 39 1 0.000002013 0.000000665 0.000000584 40 1 0.000001686 0.000000541 0.000000206 41 1 0.000001038 0.000000332 0.000000093 42 1 -0.000000514 -0.000000219 -0.000000787 43 1 -0.000000404 -0.000000199 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002576 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000020 Search for a local minimum. Step number 123 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 123 DE= 3.37D-11 DEPred=-7.70D-12 R=-4.37D+00 Trust test=-4.37D+00 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00077 0.00296 0.00384 0.00507 0.00673 Eigenvalues --- 0.01158 0.01498 0.01576 0.01715 0.01804 Eigenvalues --- 0.01814 0.01855 0.01977 0.02074 0.02079 Eigenvalues --- 0.02113 0.02137 0.02140 0.02149 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02223 0.02358 Eigenvalues --- 0.02384 0.02432 0.02494 0.02511 0.02565 Eigenvalues --- 0.02777 0.03847 0.04745 0.04968 0.05500 Eigenvalues --- 0.05767 0.06130 0.06764 0.07070 0.07389 Eigenvalues --- 0.07653 0.08540 0.09364 0.11625 0.12716 Eigenvalues --- 0.14968 0.15353 0.15787 0.15880 0.15993 Eigenvalues --- 0.16001 0.16006 0.16038 0.16082 0.16136 Eigenvalues --- 0.16185 0.16285 0.19064 0.21122 0.22083 Eigenvalues --- 0.22723 0.22995 0.23360 0.23700 0.23840 Eigenvalues --- 0.23867 0.24148 0.24268 0.24820 0.25020 Eigenvalues --- 0.25166 0.25678 0.25892 0.26599 0.26831 Eigenvalues --- 0.27635 0.28811 0.32282 0.33767 0.34352 Eigenvalues --- 0.34553 0.34733 0.34991 0.35256 0.35361 Eigenvalues --- 0.35368 0.35391 0.35451 0.35547 0.35828 Eigenvalues --- 0.35902 0.35933 0.36264 0.36559 0.40110 Eigenvalues --- 0.40592 0.40934 0.41231 0.42060 0.42539 Eigenvalues --- 0.43449 0.44403 0.44941 0.45722 0.45979 Eigenvalues --- 0.46688 0.46829 0.47102 0.47909 0.49068 Eigenvalues --- 0.50279 0.50827 0.51679 0.52564 0.52588 Eigenvalues --- 0.53613 0.54579 0.55106 0.55963 0.57351 Eigenvalues --- 0.60198 0.67010 1.26746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.54978982D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68247 0.31753 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 0.00000 3.17624 R3 2.54564 -0.00000 -0.00000 0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 -0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R7 2.56698 0.00000 -0.00000 0.00000 0.00000 2.56698 R8 2.49468 -0.00000 -0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 -0.00000 0.00000 0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 0.00000 2.06483 R21 2.95093 0.00000 -0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 -0.00000 0.00000 0.00000 2.64215 R24 2.63742 -0.00000 -0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 -0.00000 0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 0.00000 0.00000 2.61873 R29 2.06049 -0.00000 -0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 -0.00000 0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.074656D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200617 5.357296 7.722659 2 9 0 -0.349926 7.417937 1.469624 3 9 0 2.952297 10.149494 4.814113 4 8 0 2.729753 5.925646 5.047761 5 1 0 1.785143 5.732430 4.980049 6 7 0 5.158139 6.088290 1.631975 7 7 0 4.906015 8.150123 2.525584 8 7 0 4.745846 7.199227 3.471107 9 7 0 1.882680 7.727843 8.746253 10 7 0 -0.105241 9.146652 15.942543 11 6 0 5.151696 7.433672 1.444586 12 6 0 4.894495 5.980077 2.920972 13 6 0 4.414078 7.549007 4.828422 14 6 0 2.914225 7.317102 5.135082 15 6 0 2.014236 8.094526 4.123093 16 6 0 1.193724 7.391104 3.236059 17 6 0 0.433825 8.105571 2.322594 18 6 0 0.417218 9.501093 2.306416 19 6 0 1.256588 10.199055 3.160039 20 6 0 2.045116 9.486318 4.023921 21 6 0 2.562539 7.842267 6.470886 22 6 0 2.206061 7.121807 7.593366 23 6 0 1.769421 5.504772 9.340496 24 6 0 1.643086 6.851459 9.725531 25 6 0 1.270721 7.321067 11.068397 26 6 0 1.070071 6.427764 12.128677 27 6 0 0.716114 6.893108 13.384910 28 6 0 0.558533 8.268835 13.596115 29 6 0 0.758883 9.171487 12.542731 30 6 0 1.112089 8.695797 11.291393 31 6 0 0.192522 8.752926 14.890556 32 1 0 5.339625 7.900392 0.486923 33 1 0 4.803701 5.067499 3.491971 34 1 0 1.168353 6.308357 3.198602 35 1 0 -0.298596 9.996192 1.649619 36 1 0 2.576523 8.920319 6.595972 37 1 0 1.619110 4.621714 9.947164 38 1 0 1.191553 5.359515 11.987048 39 1 0 0.562496 6.197424 14.202320 40 1 0 0.636501 10.235975 12.710073 41 1 0 1.268457 9.385572 10.469760 42 1 0 4.668005 8.597192 4.970532 43 1 0 4.998713 6.932093 5.515101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060592 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799153 4.441006 4.571678 0.966543 0.000000 6 N 6.810120 5.668607 5.611161 4.194176 4.765851 7 N 6.490659 5.410735 3.612736 4.005719 4.648599 8 N 5.286454 5.479111 3.704667 2.858754 3.632376 9 N 2.601601 7.617736 4.740274 4.200511 4.263272 10 N 9.340379 14.577850 11.584307 11.709327 11.636440 11 C 7.241161 5.501701 4.854560 4.595957 5.169855 12 C 5.540851 5.628303 4.973948 3.035177 3.737538 13 C 4.252013 5.830475 2.983210 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525931 3.617725 2.362279 2.463943 2.523164 16 C 5.027902 2.346032 3.632018 2.790917 2.478403 17 C 6.311519 1.347095 4.089987 4.177307 3.810502 18 C 7.048920 2.372398 3.624307 5.064249 4.818959 19 C 6.719474 3.629464 2.369356 4.898544 4.852066 20 C 5.545599 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803028 2.867072 2.393048 2.697842 22 C 1.769250 6.642362 4.177081 2.860971 2.989476 23 C 1.680796 8.372721 6.592479 4.418930 4.366414 24 C 2.560246 8.511933 6.059133 4.890757 4.877705 25 C 3.989369 9.735107 7.067090 6.350120 6.313191 26 C 4.673011 10.798715 8.420030 7.290133 7.217874 27 C 6.051739 11.974386 9.437326 8.631267 8.551706 28 C 6.758031 12.190206 9.294652 9.125738 9.065016 29 C 6.313457 11.265793 8.093151 8.402046 8.371050 30 C 5.006630 10.011871 6.888741 7.019509 7.004828 31 C 8.181778 13.498069 10.540468 10.550434 10.482270 32 H 8.287134 5.793915 5.429767 5.613581 6.125568 33 H 4.975817 6.014509 5.567982 2.730963 3.430481 34 H 4.736790 2.554546 4.532843 2.450270 1.971211 35 H 8.040351 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091034 2.197066 3.374685 3.660618 37 H 2.414052 9.141370 7.660414 5.190175 5.092493 38 H 4.382149 10.827256 8.803131 7.130236 7.041978 39 H 6.736116 12.823561 10.462717 9.411526 9.314578 40 H 7.149984 11.630222 8.229008 9.037237 9.019677 41 H 4.964121 9.353780 5.950230 6.595798 6.614328 42 H 4.915195 6.231101 2.319000 3.301506 4.064215 43 H 3.896491 6.723828 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929329 6.025307 0.000000 10 N 15.551498 14.356899 13.522655 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516457 12 C 1.320126 2.205802 1.345761 6.786723 14.303351 13 C 3.592297 2.430310 1.440389 4.667907 12.103734 14 C 4.337844 3.386832 2.477406 3.778009 11.369505 15 C 4.484951 3.304166 2.947598 4.639545 12.053985 16 C 4.470683 3.855125 3.565057 5.563299 12.892788 17 C 5.183196 4.477016 4.553467 6.595851 13.670312 18 C 5.880343 4.692809 5.039059 6.838385 13.650735 19 C 5.869879 4.233081 4.612011 6.140413 12.897849 20 C 5.192198 3.495021 3.581945 5.041730 12.115814 21 C 5.764428 4.599137 3.765501 2.377519 9.926266 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440688 7.954818 6.795588 2.303909 7.769470 24 C 8.856844 8.010772 6.990414 1.335829 6.853888 25 C 10.279972 9.321070 8.355247 2.435633 5.383617 26 C 11.269797 10.483339 9.437161 3.713668 4.829004 27 C 12.590107 11.707276 10.705883 4.855388 3.506361 28 C 13.001993 11.894173 11.008789 5.056402 2.591694 29 C 12.161585 10.889679 10.103466 4.214293 3.507998 30 C 10.792311 9.567186 8.752187 2.829926 4.828908 31 C 14.406513 13.246619 12.391551 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955266 16.433986 33 H 2.151099 3.232173 2.132615 6.573985 13.991209 34 H 4.291986 4.220802 3.696804 5.770757 13.118154 35 H 6.711779 5.591356 6.048737 7.763092 14.319455 36 H 6.271076 4.752662 4.175272 2.554824 9.726329 37 H 9.155214 8.850608 7.639330 3.340612 7.706686 38 H 11.112716 10.540589 9.409505 4.073007 5.627612 39 H 13.384522 12.610526 11.561270 5.818396 3.488867 40 H 12.663837 11.238476 10.557795 4.853406 3.490798 41 H 10.203340 8.824290 8.115016 2.468969 5.647608 42 H 4.204853 2.496856 2.051497 4.771779 11.977930 43 H 3.976944 3.229458 2.076828 4.558862 11.818890 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344736 3.973158 3.596003 2.563570 1.398167 17 C 4.845684 4.977284 4.736175 3.831991 2.395749 18 C 5.237582 5.728983 5.113321 4.359612 2.798073 19 C 5.075627 5.575957 4.447022 3.867067 2.435271 20 C 4.529588 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424129 22 C 6.825066 5.510217 3.564092 2.565697 3.609124 23 C 8.803740 7.155577 5.615329 4.720236 5.829928 24 C 9.012401 7.591639 5.669801 4.785901 5.750677 25 C 10.377494 9.017234 6.990703 6.156732 7.027681 26 C 11.481347 9.980405 8.107607 7.287126 8.231581 27 C 12.749036 11.304268 9.344443 8.548165 9.429198 28 C 13.017462 11.747240 9.604989 8.834261 9.585803 29 C 12.061742 10.948361 8.689272 7.934577 8.580563 30 C 10.717788 9.578396 7.347669 6.561148 7.249822 31 C 14.391940 13.155537 10.978046 10.229298 10.940311 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366102 4.164412 34 H 4.495545 3.750863 3.838001 2.795637 2.181880 35 H 6.026129 6.686831 6.188926 5.445016 3.883761 36 H 5.947975 5.246298 2.895054 2.195119 2.667064 37 H 9.627050 7.870239 6.525519 5.665560 6.792374 38 H 11.451130 9.812778 8.150121 7.331384 8.366534 39 H 13.614288 12.086449 10.224061 9.433935 10.358444 40 H 12.455966 11.492157 9.143867 8.431390 8.956572 41 H 10.017147 9.040450 6.715102 5.953647 6.519446 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400194 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541371 4.670019 4.969600 4.268684 2.993036 22 C 4.481459 5.647092 6.067356 5.479538 4.284594 23 C 6.415125 7.602560 8.202276 7.778003 6.647908 24 C 6.527357 7.605168 7.972866 7.379801 6.293843 25 C 7.833029 8.820708 9.069360 8.415767 7.410305 26 C 8.945500 9.968907 10.312536 9.731079 8.717370 27 C 10.172280 11.132141 11.385252 10.759618 9.804034 28 C 10.416556 11.275393 11.357630 10.636010 9.763150 29 C 9.485409 10.280711 10.247318 9.451905 8.621115 30 C 8.160716 9.013754 9.047716 8.270404 7.369641 31 C 11.776428 12.586936 12.608364 11.867121 11.047792 32 H 5.000562 5.242009 5.486610 5.394497 5.087171 33 H 4.300764 5.449141 6.348507 6.247004 5.236289 34 H 1.083692 2.130000 3.399084 3.891890 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849404 4.837374 3.896540 2.686669 37 H 7.272510 8.466181 9.145158 8.792224 7.676630 38 H 8.983717 10.075546 10.557789 10.066850 9.009465 39 H 11.049082 12.032683 12.346979 11.765491 10.798833 40 H 9.907609 10.605631 10.431885 9.570215 8.831501 41 H 7.503994 8.289229 8.208419 7.354857 6.493242 42 H 4.066162 5.018121 5.097425 4.181102 2.926800 43 H 4.458998 5.692745 6.155121 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726650 3.019099 2.506586 1.400873 27 C 7.218997 5.984498 4.403886 3.775190 2.420118 28 C 7.413966 6.329535 5.216952 4.262233 2.791924 29 C 6.472040 5.549029 4.971951 3.755124 2.420680 30 C 5.105840 4.165288 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842312 10.005826 11.351616 33 H 4.647158 5.271561 6.603280 7.213132 8.658103 34 H 3.873561 4.588299 6.223334 6.566668 7.935346 35 H 6.005839 7.061411 9.143256 8.881432 9.916271 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831824 3.483581 1.081864 2.240861 2.943645 38 H 6.202557 4.841419 2.712797 2.746678 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954633 6.192112 5.917925 4.623381 3.405000 41 H 4.477436 3.778542 4.072691 2.667574 2.149547 42 H 2.693317 3.888083 6.087811 5.899808 7.096054 43 H 2.770719 3.486271 5.205691 5.384650 6.699875 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487120 13.738615 13.958708 12.959220 11.629329 33 H 9.506998 10.858704 11.417694 10.729376 9.360744 34 H 8.931414 10.213095 10.598284 9.781509 8.437790 35 H 11.154263 12.180961 12.101124 10.975349 9.830812 36 H 6.252444 7.325325 7.314282 6.223411 4.923612 37 H 2.884833 4.218143 5.266988 5.308238 4.319974 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300036 9.451090 9.560140 8.541033 7.253106 43 H 7.708954 8.959691 9.316913 8.507563 7.182064 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836396 4.164470 0.000000 34 H 11.984571 5.223724 3.852473 0.000000 35 H 13.308243 6.126482 7.329373 4.260448 0.000000 36 H 8.632011 6.781995 5.425805 4.510810 5.821531 37 H 6.598423 10.681204 7.211786 6.970726 10.070345 38 H 4.576424 12.486610 9.235758 8.839548 11.427238 39 H 2.672291 14.623036 11.574806 11.020942 13.143151 40 H 2.674147 13.303372 11.360110 10.304228 11.102502 41 H 4.593617 10.882886 8.934945 7.896139 8.979054 42 H 10.883983 4.586867 3.829267 4.541592 6.136187 43 H 10.691775 5.131900 2.758223 4.519609 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607660 2.210946 0.000000 39 H 8.326284 4.658932 2.450558 0.000000 40 H 6.548043 6.333965 4.960918 4.306063 0.000000 41 H 4.115062 4.805248 4.303163 4.959302 2.478216 42 H 2.668476 7.061660 8.473475 10.384604 8.879140 43 H 3.314865 6.033469 7.671608 9.782001 9.039477 41 42 43 41 H 0.000000 42 H 6.513062 0.000000 43 H 6.669559 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167519 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475550825 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000006 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2296 1541. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2506 1725. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000146 0.000000067 0.000000284 2 9 -0.000001529 -0.000000406 0.000000714 3 9 -0.000000551 -0.000000201 -0.000000455 4 8 -0.000000577 -0.000000190 -0.000000020 5 1 -0.000000576 -0.000000155 0.000000259 6 7 -0.000001536 -0.000000498 -0.000000635 7 7 -0.000001200 -0.000000356 -0.000000887 8 7 -0.000000989 -0.000000430 -0.000000615 9 7 0.000000514 0.000000063 0.000000108 10 7 0.000002572 0.000000836 0.000000510 11 6 -0.000001533 -0.000000601 -0.000000844 12 6 -0.000001132 -0.000000456 -0.000000737 13 6 -0.000000605 -0.000000216 -0.000000576 14 6 -0.000000539 -0.000000148 -0.000000096 15 6 -0.000000713 -0.000000306 0.000000037 16 6 -0.000001038 -0.000000275 0.000000276 17 6 -0.000001319 -0.000000439 0.000000420 18 6 -0.000001355 -0.000000580 0.000000217 19 6 -0.000000957 0.000000242 0.000000048 20 6 -0.000000630 -0.000000438 -0.000000012 21 6 -0.000000138 -0.000000080 -0.000000079 22 6 0.000000204 0.000000120 -0.000000034 23 6 0.000000644 0.000000260 0.000000216 24 6 0.000000767 0.000000292 0.000000176 25 6 0.000001169 0.000000356 0.000000259 26 6 0.000001446 0.000000502 0.000000347 27 6 0.000001805 0.000000538 0.000000444 28 6 0.000001896 0.000000622 0.000000379 29 6 0.000001631 0.000000547 0.000000217 30 6 0.000001263 0.000000363 0.000000199 31 6 0.000002255 0.000000749 0.000000498 32 1 -0.000001796 -0.000000628 -0.000000906 33 1 -0.000001024 -0.000000340 -0.000000522 34 1 -0.000001074 -0.000000295 0.000000387 35 1 -0.000001422 -0.000000356 0.000000467 36 1 -0.000000052 -0.000000075 -0.000000241 37 1 0.000000787 0.000000317 0.000000377 38 1 0.000001358 0.000000478 0.000000474 39 1 0.000002002 0.000000666 0.000000580 40 1 0.000001697 0.000000540 0.000000209 41 1 0.000001046 0.000000329 0.000000108 42 1 -0.000000511 -0.000000227 -0.000000798 43 1 -0.000000405 -0.000000189 -0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002572 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000041 Search for a local minimum. Step number 124 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 124 DE= -1.86D-11 DEPred=-1.07D-12 R= 1.73D+01 Trust test= 1.73D+01 RLast= 1.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.09749797D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95706 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 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2.01302 0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 -0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 -0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 -0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 -0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 0.00000 0.00000 0.00000 0.00000 3.13751 D5 -2.86446 0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 -0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D9 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00502 0.00000 0.00000 -0.00000 -0.00000 -0.00502 D11 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13806 D12 -0.00466 0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10797 0.00000 0.00000 0.00000 0.00000 -3.10797 D14 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13258 -0.00000 0.00000 -0.00000 -0.00000 -3.13258 D16 0.00642 -0.00000 0.00000 0.00000 0.00000 0.00642 D17 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 D18 3.10576 -0.00000 0.00000 -0.00000 -0.00000 3.10576 D19 -0.03724 -0.00000 0.00000 -0.00000 -0.00000 -0.03724 D20 1.78166 -0.00000 0.00000 0.00000 0.00000 1.78166 D21 -0.33354 -0.00000 0.00000 0.00000 0.00000 -0.33354 D22 -2.41290 0.00000 0.00000 0.00000 0.00000 -2.41290 D23 -1.31351 -0.00000 0.00000 0.00000 0.00000 -1.31351 D24 2.85448 -0.00000 0.00000 0.00000 0.00000 2.85448 D25 0.77512 0.00000 0.00000 0.00000 0.00000 0.77512 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08017 -0.00000 0.00000 -0.00000 -0.00000 -3.08017 D28 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D29 -3.14033 0.00000 0.00000 -0.00000 -0.00000 -3.14033 D30 1.14861 -0.00000 0.00000 -0.00000 -0.00000 1.14861 D31 -0.97064 0.00000 0.00000 -0.00000 -0.00000 -0.97064 D32 -3.01505 -0.00000 0.00000 0.00000 0.00000 -3.01505 D33 -3.04476 -0.00000 0.00000 -0.00000 -0.00000 -3.04476 D34 1.11917 -0.00000 0.00000 -0.00000 -0.00000 1.11917 D35 -0.92523 -0.00000 0.00000 -0.00000 -0.00000 -0.92523 D36 -0.95396 -0.00000 0.00000 -0.00000 -0.00000 -0.95396 D37 -3.07321 0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16557 0.00000 0.00000 0.00000 0.00000 1.16557 D39 -0.04179 0.00000 0.00000 0.00000 0.00000 -0.04179 D40 -3.12766 -0.00000 0.00000 0.00000 0.00000 -3.12766 D41 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 D42 -1.08076 -0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17969 -0.00000 0.00000 0.00000 0.00000 -2.17968 D44 1.01763 -0.00000 0.00000 0.00000 0.00000 1.01763 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-3.10807 0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08496 -0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 -0.00000 0.00000 -0.00000 -0.00000 0.08437 D66 -3.00578 -0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08270 -0.00000 0.00000 0.00000 0.00000 0.08270 D72 -3.11815 -0.00000 0.00000 0.00000 0.00000 -3.11815 D73 -3.06582 -0.00000 0.00000 0.00000 0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D76 3.13500 0.00000 0.00000 0.00000 0.00000 3.13500 D77 -3.13213 -0.00000 0.00000 -0.00000 -0.00000 -3.13213 D78 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D79 -3.09285 -0.00000 0.00000 -0.00003 -0.00003 -3.09287 D80 0.04956 -0.00000 0.00000 -0.00003 -0.00003 0.04953 D81 0.05902 -0.00000 0.00000 -0.00003 -0.00003 0.05899 D82 -3.08176 -0.00000 0.00000 -0.00003 -0.00003 -3.08179 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13516 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D87 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13673 D94 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.956136D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200627 5.357296 7.722661 2 9 0 -0.349931 7.417923 1.469632 3 9 0 2.952291 10.149494 4.814111 4 8 0 2.729762 5.925646 5.047763 5 1 0 1.785153 5.732426 4.980051 6 7 0 5.158141 6.088297 1.631972 7 7 0 4.906011 8.150129 2.525580 8 7 0 4.745847 7.199234 3.471105 9 7 0 1.882683 7.727843 8.746254 10 7 0 -0.105247 9.146654 15.942540 11 6 0 5.151693 7.433679 1.444583 12 6 0 4.894499 5.980083 2.920970 13 6 0 4.414080 7.549013 4.828420 14 6 0 2.914229 7.317103 5.135082 15 6 0 2.014235 8.094523 4.123095 16 6 0 1.193723 7.391097 3.236063 17 6 0 0.433820 8.105561 2.322600 18 6 0 0.417208 9.501083 2.306419 19 6 0 1.256578 10.199049 3.160040 20 6 0 2.045110 9.486315 4.023922 21 6 0 2.562543 7.842268 6.470886 22 6 0 2.206066 7.121807 7.593367 23 6 0 1.769429 5.504772 9.340497 24 6 0 1.643089 6.851459 9.725531 25 6 0 1.270722 7.321067 11.068396 26 6 0 1.070040 6.427763 12.128669 27 6 0 0.716082 6.893107 13.384901 28 6 0 0.558531 8.268836 13.596114 29 6 0 0.758912 9.171490 12.542736 30 6 0 1.112119 8.695800 11.291399 31 6 0 0.192518 8.752927 14.890554 32 1 0 5.339619 7.900399 0.486919 33 1 0 4.803709 5.067506 3.491970 34 1 0 1.168356 6.308349 3.198608 35 1 0 -0.298609 9.996178 1.649623 36 1 0 2.576524 8.920320 6.595972 37 1 0 1.619122 4.621714 9.947165 38 1 0 1.191497 5.359512 11.987035 39 1 0 0.562439 6.197421 14.202305 40 1 0 0.636553 10.235980 12.710084 41 1 0 1.268511 9.385576 10.469772 42 1 0 4.668003 8.597200 4.970528 43 1 0 4.998718 6.932102 5.515098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060588 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951204 4.236154 0.000000 5 H 2.799152 4.441005 4.571678 0.966543 0.000000 6 N 6.810121 5.668608 5.611160 4.194175 4.765850 7 N 6.490660 5.410738 3.612736 4.005720 4.648599 8 N 5.286456 5.479112 3.704666 2.858754 3.632376 9 N 2.601600 7.617732 4.740274 4.200510 4.263271 10 N 9.340380 14.577841 11.584306 11.709326 11.636439 11 C 7.241162 5.501703 4.854560 4.595957 5.169854 12 C 5.540852 5.628305 4.973947 3.035176 3.737537 13 C 4.252015 5.830476 2.983209 2.349544 3.199100 14 C 3.323497 4.909219 2.850774 1.406344 1.951934 15 C 4.525929 3.617724 2.362279 2.463943 2.523164 16 C 5.027899 2.346032 3.632018 2.790917 2.478401 17 C 6.311516 1.347095 4.089987 4.177307 3.810501 18 C 7.048917 2.372398 3.624307 5.064249 4.818958 19 C 6.719473 3.629465 2.369356 4.898545 4.852067 20 C 5.545598 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803027 2.867072 2.393048 2.697843 22 C 1.769250 6.642359 4.177081 2.860971 2.989476 23 C 1.680796 8.372714 6.592479 4.418930 4.366413 24 C 2.560246 8.511926 6.059133 4.890757 4.877704 25 C 3.989369 9.735100 7.067089 6.350120 6.313190 26 C 4.673011 10.798695 8.420030 7.290132 7.217868 27 C 6.051739 11.974366 9.437326 8.631266 8.551701 28 C 6.758032 12.190197 9.294650 9.125737 9.065016 29 C 6.313458 11.265796 8.093148 8.402046 8.371054 30 C 5.006630 10.011876 6.888738 7.019509 7.004832 31 C 8.181778 13.498060 10.540466 10.550434 10.482269 32 H 8.287135 5.793918 5.429766 5.613582 6.125567 33 H 4.975818 6.014509 5.567981 2.730962 3.430479 34 H 4.736786 2.554546 4.532844 2.450271 1.971209 35 H 8.040348 2.585040 4.539365 6.106358 5.797706 36 H 3.755778 6.091034 2.197066 3.374685 3.660619 37 H 2.414052 9.141363 7.660414 5.190174 5.092491 38 H 4.382149 10.827226 8.803133 7.130235 7.041968 39 H 6.736116 12.823534 10.462718 9.411525 9.314570 40 H 7.149984 11.630234 8.229004 9.037237 9.019683 41 H 4.964121 9.353798 5.950226 6.595798 6.614337 42 H 4.915196 6.231102 2.318999 3.301506 4.064215 43 H 3.896494 6.723828 3.876966 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929330 6.025308 0.000000 10 N 15.551499 14.356899 13.522657 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005458 15.516457 12 C 1.320126 2.205803 1.345761 6.786724 14.303352 13 C 3.592297 2.430310 1.440389 4.667908 12.103736 14 C 4.337843 3.386832 2.477406 3.778009 11.369504 15 C 4.484950 3.304166 2.947598 4.639543 12.053981 16 C 4.470683 3.855126 3.565058 5.563296 12.892783 17 C 5.183197 4.477017 4.553468 6.595847 13.670305 18 C 5.880343 4.692809 5.039059 6.838382 13.650727 19 C 5.869879 4.233081 4.612012 6.140411 12.897844 20 C 5.192197 3.495021 3.581944 5.041728 12.115810 21 C 5.764428 4.599137 3.765501 2.377519 9.926265 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440689 7.954819 6.795589 2.303909 7.769471 24 C 8.856845 8.010774 6.990415 1.335829 6.853889 25 C 10.279973 9.321071 8.355248 2.435633 5.383617 26 C 11.269803 10.483346 9.437169 3.713669 4.829004 27 C 12.590113 11.707282 10.705890 4.855388 3.506361 28 C 13.001994 11.894174 11.008791 5.056401 2.591694 29 C 12.161582 10.889675 10.103462 4.214292 3.507998 30 C 10.792307 9.567181 8.752182 2.829925 4.828909 31 C 14.406514 13.246620 12.391553 6.454446 1.162050 32 H 2.151231 2.099171 3.122429 8.955266 16.433987 33 H 2.151099 3.232173 2.132615 6.573985 13.991211 34 H 4.291988 4.220804 3.696806 5.770754 13.118149 35 H 6.711778 5.591356 6.048737 7.763089 14.319447 36 H 6.271076 4.752661 4.175272 2.554824 9.726328 37 H 9.155214 8.850609 7.639331 3.340612 7.706688 38 H 11.112727 10.540601 9.409519 4.073008 5.627611 39 H 13.384531 12.610535 11.561280 5.818397 3.488867 40 H 12.663830 11.238468 10.557787 4.853405 3.490798 41 H 10.203332 8.824280 8.115005 2.468968 5.647608 42 H 4.204853 2.496856 2.051497 4.771780 11.977932 43 H 3.976945 3.229458 2.076828 4.558864 11.818893 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769864 2.560141 1.561567 0.000000 16 C 4.344737 3.973158 3.596003 2.563570 1.398167 17 C 4.845685 4.977284 4.736175 3.831991 2.395749 18 C 5.237582 5.728983 5.113321 4.359612 2.798073 19 C 5.075627 5.575957 4.447022 3.867068 2.435272 20 C 4.529587 4.650718 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492365 1.477787 2.424129 22 C 6.825066 5.510217 3.564093 2.565696 3.609123 23 C 8.803741 7.155579 5.615331 4.720235 5.829925 24 C 9.012402 7.591641 5.669803 4.785900 5.750674 25 C 10.377495 9.017236 6.990705 6.156731 7.027678 26 C 11.481353 9.980412 8.107616 7.287127 8.231575 27 C 12.749042 11.304275 9.344451 8.548165 9.429192 28 C 13.017463 11.747242 9.604991 8.834261 9.585799 29 C 12.061738 10.948358 8.689267 7.934575 8.580563 30 C 10.717784 9.578392 7.347664 6.561146 7.249823 31 C 14.391941 13.155539 10.978047 10.229297 10.940307 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366102 4.164411 34 H 4.495547 3.750865 3.838002 2.795638 2.181880 35 H 6.026129 6.686831 6.188926 5.445016 3.883761 36 H 5.947975 5.246297 2.895053 2.195119 2.667064 37 H 9.627051 7.870240 6.525521 5.665559 6.792372 38 H 11.451140 9.812790 8.150136 7.331386 8.366525 39 H 13.614297 12.086459 10.224073 9.433935 10.358436 40 H 12.455958 11.492150 9.143857 8.431388 8.956575 41 H 10.017138 9.040441 6.715089 5.953645 6.519451 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104153 2.765267 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432952 1.395715 0.000000 19 C 2.809684 2.400194 1.385773 0.000000 20 C 2.394894 2.719786 2.366452 1.369695 0.000000 21 C 3.541370 4.670018 4.969599 4.268684 2.993036 22 C 4.481456 5.647089 6.067354 5.479538 4.284594 23 C 6.415120 7.602554 8.202271 7.778001 6.647906 24 C 6.527353 7.605163 7.972861 7.379798 6.293841 25 C 7.833024 8.820702 9.069354 8.415763 7.410303 26 C 8.945488 9.968891 10.312521 9.731069 8.717364 27 C 10.172268 11.132126 11.385237 10.759608 9.804029 28 C 10.416551 11.275386 11.357623 10.636006 9.763147 29 C 9.485411 10.280714 10.247321 9.451906 8.621115 30 C 8.160720 9.013758 9.047720 8.270406 7.369642 31 C 11.776423 12.586929 12.608357 11.867116 11.047789 32 H 5.000564 5.242011 5.486611 5.394497 5.087171 33 H 4.300764 5.449141 6.348506 6.247004 5.236288 34 H 1.083692 2.130000 3.399084 3.891891 3.398427 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849404 4.837374 3.896541 2.686669 37 H 7.272505 8.466175 9.145154 8.792222 7.676628 38 H 8.983699 10.075523 10.557767 10.066836 9.009458 39 H 11.049066 12.032662 12.346958 11.765478 10.798826 40 H 9.907616 10.605640 10.431894 9.570221 8.831503 41 H 7.504005 8.289244 8.208434 7.354867 6.493246 42 H 4.066162 5.018121 5.097425 4.181101 2.926800 43 H 4.458999 5.692745 6.155121 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380616 0.000000 23 C 3.785179 2.420313 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803909 3.604220 2.556027 1.470536 0.000000 26 C 6.019875 4.726650 3.019099 2.506587 1.400873 27 C 7.218997 5.984499 4.403886 3.775190 2.420118 28 C 7.413966 6.329535 5.216953 4.262233 2.791924 29 C 6.472038 5.549028 4.971951 3.755124 2.420680 30 C 5.105839 4.165287 3.797464 2.476987 1.401704 31 C 8.794152 7.743634 6.621200 5.691853 4.221568 32 H 6.597226 7.805572 9.842313 10.005826 11.351617 33 H 4.647158 5.271561 6.603282 7.213134 8.658104 34 H 3.873560 4.588296 6.223329 6.566664 7.935341 35 H 6.005839 7.061409 9.143251 8.881427 9.916264 36 H 1.085375 2.089661 4.455310 3.865957 4.925983 37 H 4.831824 3.483581 1.081864 2.240861 2.943646 38 H 6.202559 4.841421 2.712797 2.746678 2.167458 39 H 8.153574 6.872705 5.057051 4.651567 3.403768 40 H 6.954630 6.192111 5.917926 4.623381 3.405000 41 H 4.477433 3.778540 4.072692 2.667574 2.149547 42 H 2.693317 3.888084 6.087813 5.899811 7.096057 43 H 2.770719 3.486273 5.205695 5.384654 6.699878 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418012 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487126 13.738620 13.958708 12.959216 11.629325 33 H 9.507006 10.858711 11.417696 10.729373 9.360740 34 H 8.931401 10.213083 10.598279 9.781511 8.437793 35 H 11.154246 12.180944 12.101117 10.975353 9.830818 36 H 6.252446 7.325326 7.314282 6.223408 4.923609 37 H 2.884833 4.218144 5.266990 5.308240 4.319976 38 H 1.084423 2.128841 3.384369 3.876482 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300047 9.451099 9.560142 8.541026 7.253098 43 H 7.708969 8.959704 9.316917 8.507556 7.182056 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836398 4.164470 0.000000 34 H 11.984566 5.223726 3.852473 0.000000 35 H 13.308235 6.126482 7.329373 4.260448 0.000000 36 H 8.632010 6.781995 5.425805 4.510810 5.821531 37 H 6.598425 10.681204 7.211787 6.970721 10.070341 38 H 4.576423 12.486620 9.235771 8.839529 11.427212 39 H 2.672291 14.623044 11.574816 11.020925 13.143127 40 H 2.674147 13.303365 11.360103 10.304235 11.102514 41 H 4.593617 10.882878 8.934936 7.896150 8.979072 42 H 10.883984 4.586867 3.829267 4.541593 6.136186 43 H 10.691779 5.131900 2.758223 4.519610 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533997 0.000000 38 H 6.607663 2.210945 0.000000 39 H 8.326285 4.658932 2.450557 0.000000 40 H 6.548039 6.333967 4.960918 4.306063 0.000000 41 H 4.115057 4.805250 4.303163 4.959302 2.478216 42 H 2.668475 7.061662 8.473493 10.384619 8.879128 43 H 3.314864 6.033472 7.671632 9.782019 9.039464 41 42 43 41 H 0.000000 42 H 6.513046 0.000000 43 H 6.669541 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167518 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6476629738 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.000025 -0.000014 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 809. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1786 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 809. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3341 2671. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 4 cycles NFock= 4 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 0.000000203 0.000000012 0.000000043 2 9 -0.000001501 -0.000000372 0.000000744 3 9 -0.000000533 -0.000000238 -0.000000485 4 8 -0.000000544 -0.000000200 -0.000000008 5 1 -0.000000602 -0.000000148 0.000000264 6 7 -0.000001485 -0.000000639 -0.000000868 7 7 -0.000001227 -0.000000699 -0.000000718 8 7 -0.000000971 -0.000000262 -0.000000789 9 7 0.000000554 0.000000255 -0.000000068 10 7 0.000002592 0.000000815 0.000000454 11 6 -0.000001548 -0.000000311 -0.000000812 12 6 -0.000001200 -0.000000286 -0.000000385 13 6 -0.000000571 -0.000000281 -0.000000748 14 6 -0.000000409 -0.000000129 -0.000000252 15 6 -0.000000861 -0.000000159 -0.000000062 16 6 -0.000001030 -0.000000265 0.000000300 17 6 -0.000001261 -0.000000245 0.000000429 18 6 -0.000001081 -0.000000126 0.000000465 19 6 -0.000001053 -0.000000931 -0.000000027 20 6 -0.000000852 0.000000009 -0.000000166 21 6 -0.000000099 -0.000000059 -0.000000270 22 6 0.000000128 0.000000087 0.000000223 23 6 0.000000603 0.000000173 0.000000383 24 6 0.000000750 0.000000233 0.000000272 25 6 0.000001157 0.000000425 0.000000294 26 6 0.000001430 0.000000445 0.000000456 27 6 0.000001803 0.000000610 0.000000497 28 6 0.000001913 0.000000578 0.000000339 29 6 0.000001607 0.000000528 0.000000258 30 6 0.000001253 0.000000424 0.000000176 31 6 0.000002224 0.000000780 0.000000569 32 1 -0.000001780 -0.000000644 -0.000000964 33 1 -0.000001027 -0.000000404 -0.000000514 34 1 -0.000001079 -0.000000295 0.000000390 35 1 -0.000001404 -0.000000427 0.000000514 36 1 -0.000000056 0.000000024 -0.000000221 37 1 0.000000758 0.000000197 0.000000463 38 1 0.000001399 0.000000426 0.000000451 39 1 0.000002030 0.000000673 0.000000572 40 1 0.000001672 0.000000542 0.000000201 41 1 0.000001025 0.000000327 0.000000079 42 1 -0.000000514 -0.000000246 -0.000000769 43 1 -0.000000413 -0.000000195 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002592 RMS 0.000000796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000060 Search for a local minimum. Step number 125 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 3.27D-11 DEPred=-1.96D-12 R=-1.67D+01 Trust test=-1.67D+01 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.56324317D-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: 0.17335 0.82665 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 -0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 0.00000 3.17624 R3 2.54564 -0.00000 -0.00000 0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 -0.00000 0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 -0.00000 0.00000 2.65760 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 -0.00000 0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 -0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 -0.00000 0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 -0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92595 -0.00000 -0.00000 0.00000 -0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 0.00000 2.79261 R23 2.64215 -0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 -0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 -0.00000 0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 -0.00000 0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 -0.00000 0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 -0.00000 -0.00000 0.00000 -0.00000 2.25318 A8 1.95706 0.00000 -0.00000 0.00000 -0.00000 1.95706 A9 2.01031 -0.00000 -0.00000 0.00000 -0.00000 2.01031 A10 2.15149 0.00000 -0.00000 0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 -0.00000 0.00000 2.12136 A12 1.92511 -0.00000 -0.00000 0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 -0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 -0.00000 0.00000 1.87898 A17 1.90907 0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 -0.00000 0.00000 -0.00000 1.88522 A20 1.91456 -0.00000 -0.00000 0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 -0.00000 0.00000 -0.00000 1.83688 A22 1.95707 0.00000 -0.00000 0.00000 -0.00000 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-0.00360 D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.423677D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200618 5.357296 7.722659 2 9 0 -0.349926 7.417934 1.469625 3 9 0 2.952295 10.149494 4.814113 4 8 0 2.729755 5.925647 5.047762 5 1 0 1.785145 5.732429 4.980049 6 7 0 5.158140 6.088290 1.631975 7 7 0 4.906014 8.150123 2.525583 8 7 0 4.745846 7.199228 3.471107 9 7 0 1.882681 7.727844 8.746253 10 7 0 -0.105241 9.146652 15.942543 11 6 0 5.151696 7.433672 1.444586 12 6 0 4.894496 5.980077 2.920973 13 6 0 4.414078 7.549008 4.828422 14 6 0 2.914226 7.317102 5.135082 15 6 0 2.014236 8.094526 4.123093 16 6 0 1.193724 7.391103 3.236059 17 6 0 0.433824 8.105569 2.322595 18 6 0 0.417216 9.501091 2.306416 19 6 0 1.256586 10.199055 3.160039 20 6 0 2.045114 9.486317 4.023921 21 6 0 2.562540 7.842268 6.470886 22 6 0 2.206061 7.121807 7.593366 23 6 0 1.769422 5.504773 9.340496 24 6 0 1.643086 6.851460 9.725531 25 6 0 1.270721 7.321068 11.068396 26 6 0 1.070065 6.427764 12.128676 27 6 0 0.716108 6.893108 13.384908 28 6 0 0.558533 8.268835 13.596115 29 6 0 0.758889 9.171488 12.542732 30 6 0 1.112095 8.695798 11.291394 31 6 0 0.192523 8.752925 14.890556 32 1 0 5.339625 7.900392 0.486923 33 1 0 4.803703 5.067500 3.491973 34 1 0 1.168354 6.308355 3.198603 35 1 0 -0.298598 9.996189 1.649619 36 1 0 2.576523 8.920320 6.595972 37 1 0 1.619112 4.621715 9.947164 38 1 0 1.191543 5.359515 11.987045 39 1 0 0.562486 6.197423 14.202317 40 1 0 0.636510 10.235976 12.710075 41 1 0 1.268466 9.385573 10.469763 42 1 0 4.668004 8.597194 4.970531 43 1 0 4.998713 6.932096 5.515101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060591 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799153 4.441006 4.571678 0.966543 0.000000 6 N 6.810119 5.668607 5.611161 4.194175 4.765850 7 N 6.490659 5.410736 3.612737 4.005719 4.648599 8 N 5.286454 5.479111 3.704667 2.858754 3.632376 9 N 2.601600 7.617736 4.740274 4.200511 4.263272 10 N 9.340379 14.577849 11.584307 11.709326 11.636441 11 C 7.241161 5.501701 4.854561 4.595956 5.169854 12 C 5.540851 5.628304 4.973948 3.035176 3.737537 13 C 4.252013 5.830475 2.983210 2.349544 3.199100 14 C 3.323497 4.909219 2.850774 1.406344 1.951934 15 C 4.525930 3.617725 2.362279 2.463943 2.523164 16 C 5.027901 2.346032 3.632018 2.790917 2.478402 17 C 6.311518 1.347095 4.089987 4.177307 3.810501 18 C 7.048919 2.372398 3.624307 5.064249 4.818958 19 C 6.719474 3.629465 2.369356 4.898545 4.852067 20 C 5.545599 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803027 2.867072 2.393048 2.697843 22 C 1.769250 6.642362 4.177081 2.860971 2.989476 23 C 1.680796 8.372719 6.592478 4.418930 4.366414 24 C 2.560246 8.511931 6.059133 4.890757 4.877706 25 C 3.989369 9.735106 7.067089 6.350120 6.313191 26 C 4.673011 10.798712 8.420029 7.290133 7.217873 27 C 6.051739 11.974383 9.437325 8.631266 8.551706 28 C 6.758031 12.190205 9.294651 9.125737 9.065017 29 C 6.313457 11.265794 8.093150 8.402046 8.371052 30 C 5.006630 10.011873 6.888740 7.019509 7.004829 31 C 8.181778 13.498068 10.540468 10.550434 10.482271 32 H 8.287134 5.793916 5.429768 5.613581 6.125567 33 H 4.975816 6.014510 5.567983 2.730963 3.430480 34 H 4.736789 2.554546 4.532843 2.450271 1.971210 35 H 8.040350 2.585040 4.539365 6.106358 5.797706 36 H 3.755778 6.091034 2.197065 3.374685 3.660619 37 H 2.414052 9.141368 7.660413 5.190174 5.092493 38 H 4.382148 10.827250 8.803131 7.130235 7.041976 39 H 6.736116 12.823556 10.462717 9.411525 9.314577 40 H 7.149984 11.630225 8.229007 9.037237 9.019679 41 H 4.964121 9.353784 5.950229 6.595798 6.614331 42 H 4.915195 6.231101 2.318999 3.301506 4.064215 43 H 3.896492 6.723828 3.876966 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929329 6.025307 0.000000 10 N 15.551498 14.356899 13.522655 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516457 12 C 1.320126 2.205803 1.345761 6.786723 14.303350 13 C 3.592297 2.430310 1.440389 4.667907 12.103734 14 C 4.337844 3.386832 2.477406 3.778009 11.369505 15 C 4.484951 3.304166 2.947599 4.639545 12.053984 16 C 4.470683 3.855125 3.565058 5.563299 12.892788 17 C 5.183197 4.477016 4.553467 6.595851 13.670312 18 C 5.880344 4.692809 5.039059 6.838384 13.650734 19 C 5.869880 4.233082 4.612012 6.140413 12.897849 20 C 5.192198 3.495022 3.581945 5.041729 12.115814 21 C 5.764428 4.599137 3.765501 2.377519 9.926266 22 C 6.732095 5.833490 4.842470 1.342015 8.896677 23 C 8.440687 7.954818 6.795587 2.303909 7.769470 24 C 8.856843 8.010772 6.990413 1.335829 6.853888 25 C 10.279971 9.321070 8.355246 2.435633 5.383617 26 C 11.269797 10.483340 9.437161 3.713668 4.829004 27 C 12.590107 11.707277 10.705884 4.855388 3.506361 28 C 13.001992 11.894174 11.008789 5.056402 2.591694 29 C 12.161584 10.889679 10.103465 4.214293 3.507998 30 C 10.792310 9.567185 8.752186 2.829926 4.828909 31 C 14.406512 13.246620 12.391551 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955266 16.433987 33 H 2.151099 3.232173 2.132615 6.573984 13.991208 34 H 4.291986 4.220802 3.696804 5.770757 13.118154 35 H 6.711779 5.591356 6.048738 7.763092 14.319455 36 H 6.271076 4.752662 4.175272 2.554824 9.726329 37 H 9.155213 8.850607 7.639329 3.340612 7.706686 38 H 11.112717 10.540591 9.409507 4.073007 5.627612 39 H 13.384522 12.610527 11.561271 5.818396 3.488867 40 H 12.663835 11.238475 10.557794 4.853406 3.490798 41 H 10.203339 8.824289 8.115014 2.468969 5.647608 42 H 4.204853 2.496856 2.051497 4.771779 11.977930 43 H 3.976944 3.229458 2.076828 4.558862 11.818890 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344736 3.973158 3.596003 2.563570 1.398167 17 C 4.845684 4.977285 4.736175 3.831991 2.395749 18 C 5.237583 5.728984 5.113321 4.359612 2.798073 19 C 5.075628 5.575958 4.447022 3.867068 2.435272 20 C 4.529588 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492365 1.477787 2.424129 22 C 6.825066 5.510216 3.564092 2.565696 3.609124 23 C 8.803739 7.155576 5.615329 4.720235 5.829927 24 C 9.012401 7.591639 5.669801 4.785900 5.750676 25 C 10.377494 9.017234 6.990703 6.156732 7.027680 26 C 11.481347 9.980405 8.107608 7.287126 8.231580 27 C 12.749037 11.304268 9.344444 8.548165 9.429197 28 C 13.017462 11.747240 9.604989 8.834261 9.585802 29 C 12.061741 10.948360 8.689271 7.934576 8.580563 30 C 10.717788 9.578395 7.347668 6.561148 7.249823 31 C 14.391940 13.155537 10.978046 10.229298 10.940310 32 H 1.081787 3.132148 4.452946 5.275241 4.931292 33 H 3.148279 1.080315 2.845310 3.366102 4.164412 34 H 4.495545 3.750864 3.838002 2.795638 2.181880 35 H 6.026129 6.686832 6.188926 5.445016 3.883761 36 H 5.947975 5.246297 2.895053 2.195119 2.667064 37 H 9.627050 7.870238 6.525519 5.665560 6.792373 38 H 11.451131 9.812778 8.150123 7.331384 8.366532 39 H 13.614289 12.086450 10.224062 9.433934 10.358443 40 H 12.455965 11.492155 9.143865 8.431390 8.956573 41 H 10.017145 9.040449 6.715100 5.953647 6.519447 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809684 2.400194 1.385773 0.000000 20 C 2.394894 2.719786 2.366452 1.369695 0.000000 21 C 3.541371 4.670019 4.969600 4.268684 2.993036 22 C 4.481458 5.647091 6.067355 5.479538 4.284594 23 C 6.415124 7.602558 8.202274 7.778003 6.647907 24 C 6.527356 7.605167 7.972865 7.379801 6.293843 25 C 7.833028 8.820707 9.069359 8.415766 7.410305 26 C 8.945498 9.968904 10.312533 9.731077 8.717369 27 C 10.172278 11.132139 11.385249 10.759616 9.804033 28 C 10.416556 11.275392 11.357629 10.636010 9.763149 29 C 9.485410 10.280712 10.247319 9.451906 8.621115 30 C 8.160717 9.013755 9.047717 8.270405 7.369641 31 C 11.776428 12.586935 12.608363 11.867120 11.047792 32 H 5.000562 5.242010 5.486611 5.394498 5.087172 33 H 4.300764 5.449142 6.348507 6.247005 5.236289 34 H 1.083692 2.130000 3.399084 3.891891 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849404 4.837374 3.896541 2.686669 37 H 7.272509 8.466179 9.145157 8.792224 7.676629 38 H 8.983713 10.075542 10.557785 10.066847 9.009463 39 H 11.049079 12.032679 12.346975 11.765489 10.798831 40 H 9.907611 10.605633 10.431887 9.570217 8.831502 41 H 7.503996 8.289233 8.208423 7.354859 6.493243 42 H 4.066162 5.018121 5.097425 4.181102 2.926800 43 H 4.458998 5.692745 6.155121 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380616 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470535 0.000000 26 C 6.019874 4.726650 3.019099 2.506586 1.400873 27 C 7.218997 5.984498 4.403886 3.775190 2.420118 28 C 7.413966 6.329535 5.216952 4.262233 2.791924 29 C 6.472040 5.549029 4.971951 3.755124 2.420680 30 C 5.105840 4.165288 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597227 7.805572 9.842312 10.005825 11.351616 33 H 4.647157 5.271560 6.603279 7.213131 8.658102 34 H 3.873561 4.588298 6.223333 6.566667 7.935346 35 H 6.005839 7.061411 9.143255 8.881431 9.916270 36 H 1.085375 2.089661 4.455310 3.865957 4.925983 37 H 4.831824 3.483581 1.081864 2.240861 2.943645 38 H 6.202557 4.841419 2.712797 2.746678 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954632 6.192112 5.917925 4.623381 3.405000 41 H 4.477436 3.778542 4.072691 2.667574 2.149547 42 H 2.693317 3.888083 6.087811 5.899809 7.096055 43 H 2.770719 3.486271 5.205691 5.384650 6.699875 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487121 13.738615 13.958708 12.959219 11.629329 33 H 9.506998 10.858704 11.417693 10.729375 9.360742 34 H 8.931412 10.213093 10.598284 9.781510 8.437791 35 H 11.154261 12.180959 12.101124 10.975351 9.830814 36 H 6.252444 7.325325 7.314282 6.223410 4.923612 37 H 2.884833 4.218143 5.266988 5.308238 4.319974 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300038 9.451091 9.560140 8.541032 7.253104 43 H 7.708956 8.959693 9.316913 8.507561 7.182062 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836396 4.164470 0.000000 34 H 11.984571 5.223724 3.852473 0.000000 35 H 13.308243 6.126483 7.329374 4.260448 0.000000 36 H 8.632011 6.781996 5.425805 4.510810 5.821531 37 H 6.598423 10.681203 7.211785 6.970725 10.070344 38 H 4.576424 12.486611 9.235758 8.839545 11.427233 39 H 2.672291 14.623037 11.574806 11.020939 13.143148 40 H 2.674147 13.303372 11.360108 10.304230 11.102505 41 H 4.593617 10.882885 8.934943 7.896142 8.979058 42 H 10.883983 4.586867 3.829267 4.541592 6.136186 43 H 10.691775 5.131900 2.758223 4.519609 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533997 0.000000 38 H 6.607660 2.210946 0.000000 39 H 8.326284 4.658932 2.450558 0.000000 40 H 6.548043 6.333965 4.960918 4.306063 0.000000 41 H 4.115061 4.805248 4.303163 4.959302 2.478216 42 H 2.668475 7.061661 8.473478 10.384607 8.879138 43 H 3.314864 6.033469 7.671611 9.782003 9.039474 41 42 43 41 H 0.000000 42 H 6.513060 0.000000 43 H 6.669555 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167519 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475851448 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000021 0.000012 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2122. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2900 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2122. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2988 859. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000202 0.000000036 0.000000070 2 9 -0.000001512 -0.000000374 0.000000746 3 9 -0.000000538 -0.000000229 -0.000000473 4 8 -0.000000536 -0.000000184 -0.000000009 5 1 -0.000000613 -0.000000155 0.000000269 6 7 -0.000001517 -0.000000524 -0.000000722 7 7 -0.000001211 -0.000000480 -0.000000819 8 7 -0.000000983 -0.000000343 -0.000000677 9 7 0.000000521 0.000000285 0.000000031 10 7 0.000002580 0.000000826 0.000000483 11 6 -0.000001541 -0.000000524 -0.000000827 12 6 -0.000001152 -0.000000402 -0.000000621 13 6 -0.000000598 -0.000000252 -0.000000663 14 6 -0.000000455 -0.000000157 -0.000000259 15 6 -0.000000848 -0.000000138 -0.000000073 16 6 -0.000001037 -0.000000290 0.000000304 17 6 -0.000001247 -0.000000265 0.000000435 18 6 -0.000001104 -0.000000120 0.000000457 19 6 -0.000001035 -0.000000903 -0.000000012 20 6 -0.000000838 -0.000000012 -0.000000182 21 6 -0.000000077 -0.000000023 -0.000000257 22 6 0.000000151 0.000000012 0.000000100 23 6 0.000000609 0.000000195 0.000000380 24 6 0.000000756 0.000000182 0.000000304 25 6 0.000001151 0.000000408 0.000000290 26 6 0.000001427 0.000000472 0.000000425 27 6 0.000001798 0.000000578 0.000000468 28 6 0.000001899 0.000000606 0.000000377 29 6 0.000001624 0.000000529 0.000000246 30 6 0.000001261 0.000000405 0.000000192 31 6 0.000002250 0.000000755 0.000000508 32 1 -0.000001792 -0.000000634 -0.000000920 33 1 -0.000001025 -0.000000373 -0.000000514 34 1 -0.000001072 -0.000000296 0.000000386 35 1 -0.000001402 -0.000000419 0.000000507 36 1 -0.000000057 0.000000017 -0.000000217 37 1 0.000000764 0.000000227 0.000000438 38 1 0.000001372 0.000000445 0.000000460 39 1 0.000002011 0.000000669 0.000000573 40 1 0.000001690 0.000000542 0.000000206 41 1 0.000001043 0.000000333 0.000000090 42 1 -0.000000517 -0.000000222 -0.000000778 43 1 -0.000000401 -0.000000204 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002580 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000046 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= -1.46D-11 DEPred=-9.42D-12 R= 1.54D+00 Trust test= 1.54D+00 RLast= 4.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.43153614D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 -0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12912 -0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 -0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07060 0.00000 0.00000 -0.00000 -0.00000 2.07060 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06590 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 -0.00000 0.00000 -0.00000 -0.00000 3.13751 D5 -2.86446 -0.00000 0.00000 -0.00000 -0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 -0.00000 -0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 -0.00000 -0.00000 1.31340 D8 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D9 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D11 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10797 0.00000 0.00000 0.00000 0.00000 -3.10797 D14 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D15 -3.13258 0.00000 0.00000 0.00000 0.00000 -3.13258 D16 0.00642 -0.00000 0.00000 -0.00000 -0.00000 0.00642 D17 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 D18 3.10576 -0.00000 0.00000 -0.00000 -0.00000 3.10576 D19 -0.03724 0.00000 0.00000 -0.00000 -0.00000 -0.03724 D20 1.78166 -0.00000 0.00000 -0.00000 -0.00000 1.78166 D21 -0.33354 -0.00000 0.00000 -0.00000 -0.00000 -0.33354 D22 -2.41290 -0.00000 0.00000 -0.00000 -0.00000 -2.41290 D23 -1.31351 -0.00000 0.00000 -0.00000 -0.00000 -1.31351 D24 2.85448 -0.00000 0.00000 -0.00000 -0.00000 2.85448 D25 0.77512 -0.00000 0.00000 -0.00000 -0.00000 0.77512 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 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0.00000 0.00001 0.00001 -3.08176 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D87 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00360 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.084266D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200616 5.357295 7.722659 2 9 0 -0.349926 7.417939 1.469624 3 9 0 2.952299 10.149494 4.814113 4 8 0 2.729753 5.925646 5.047761 5 1 0 1.785143 5.732430 4.980049 6 7 0 5.158140 6.088289 1.631975 7 7 0 4.906015 8.150122 2.525584 8 7 0 4.745846 7.199227 3.471107 9 7 0 1.882680 7.727843 8.746253 10 7 0 -0.105240 9.146653 15.942543 11 6 0 5.151696 7.433672 1.444586 12 6 0 4.894495 5.980076 2.920972 13 6 0 4.414078 7.549006 4.828422 14 6 0 2.914225 7.317102 5.135082 15 6 0 2.014236 8.094527 4.123093 16 6 0 1.193724 7.391105 3.236059 17 6 0 0.433825 8.105572 2.322594 18 6 0 0.417218 9.501095 2.306416 19 6 0 1.256589 10.199055 3.160040 20 6 0 2.045117 9.486318 4.023922 21 6 0 2.562539 7.842267 6.470886 22 6 0 2.206060 7.121807 7.593366 23 6 0 1.769420 5.504772 9.340496 24 6 0 1.643085 6.851459 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070073 6.427765 12.128678 27 6 0 0.716116 6.893109 13.384910 28 6 0 0.558533 8.268835 13.596115 29 6 0 0.758881 9.171487 12.542730 30 6 0 1.112086 8.695797 11.291392 31 6 0 0.192523 8.752926 14.890556 32 1 0 5.339625 7.900392 0.486923 33 1 0 4.803702 5.067499 3.491971 34 1 0 1.168353 6.308357 3.198602 35 1 0 -0.298596 9.996193 1.649620 36 1 0 2.576523 8.920319 6.595972 37 1 0 1.619108 4.621714 9.947164 38 1 0 1.191558 5.359516 11.987050 39 1 0 0.562501 6.197424 14.202322 40 1 0 0.636496 10.235975 12.710071 41 1 0 1.268452 9.385572 10.469759 42 1 0 4.668005 8.597191 4.970532 43 1 0 4.998712 6.932092 5.515101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060593 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799153 4.441007 4.571678 0.966543 0.000000 6 N 6.810120 5.668607 5.611161 4.194176 4.765852 7 N 6.490659 5.410735 3.612736 4.005719 4.648599 8 N 5.286455 5.479111 3.704667 2.858754 3.632377 9 N 2.601601 7.617737 4.740275 4.200511 4.263272 10 N 9.340379 14.577850 11.584308 11.709327 11.636440 11 C 7.241161 5.501701 4.854560 4.595957 5.169855 12 C 5.540852 5.628304 4.973948 3.035177 3.737539 13 C 4.252013 5.830475 2.983210 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525931 3.617725 2.362279 2.463943 2.523164 16 C 5.027902 2.346032 3.632018 2.790917 2.478403 17 C 6.311519 1.347095 4.089987 4.177307 3.810502 18 C 7.048920 2.372398 3.624307 5.064249 4.818959 19 C 6.719474 3.629464 2.369356 4.898544 4.852066 20 C 5.545599 4.066800 1.373748 3.767673 3.882453 21 C 2.805889 5.803028 2.867073 2.393048 2.697842 22 C 1.769251 6.642362 4.177082 2.860972 2.989476 23 C 1.680796 8.372721 6.592480 4.418931 4.366415 24 C 2.560247 8.511933 6.059134 4.890758 4.877705 25 C 3.989369 9.735108 7.067090 6.350121 6.313191 26 C 4.673011 10.798717 8.420030 7.290134 7.217875 27 C 6.051739 11.974387 9.437326 8.631268 8.551707 28 C 6.758031 12.190206 9.294652 9.125738 9.065017 29 C 6.313457 11.265792 8.093151 8.402046 8.371050 30 C 5.006630 10.011870 6.888742 7.019509 7.004827 31 C 8.181778 13.498069 10.540468 10.550435 10.482270 32 H 8.287135 5.793915 5.429766 5.613581 6.125568 33 H 4.975818 6.014510 5.567983 2.730964 3.430482 34 H 4.736790 2.554546 4.532843 2.450271 1.971212 35 H 8.040351 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091034 2.197066 3.374685 3.660618 37 H 2.414053 9.141370 7.660415 5.190175 5.092493 38 H 4.382149 10.827258 8.803131 7.130237 7.041979 39 H 6.736116 12.823563 10.462717 9.411526 9.314579 40 H 7.149984 11.630220 8.229008 9.037237 9.019676 41 H 4.964121 9.353777 5.950231 6.595797 6.614327 42 H 4.915195 6.231102 2.319000 3.301506 4.064215 43 H 3.896491 6.723828 3.876967 2.525770 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929329 6.025307 0.000000 10 N 15.551499 14.356899 13.522656 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005458 15.516457 12 C 1.320126 2.205802 1.345761 6.786724 14.303351 13 C 3.592297 2.430310 1.440389 4.667907 12.103734 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484951 3.304165 2.947599 4.639545 12.053985 16 C 4.470683 3.855124 3.565058 5.563299 12.892788 17 C 5.183197 4.477016 4.553467 6.595851 13.670312 18 C 5.880344 4.692809 5.039059 6.838385 13.650734 19 C 5.869879 4.233081 4.612012 6.140412 12.897849 20 C 5.192198 3.495021 3.581945 5.041729 12.115813 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440688 7.954818 6.795588 2.303909 7.769470 24 C 8.856844 8.010773 6.990414 1.335829 6.853889 25 C 10.279972 9.321070 8.355247 2.435633 5.383617 26 C 11.269797 10.483339 9.437160 3.713668 4.829004 27 C 12.590107 11.707276 10.705883 4.855388 3.506361 28 C 13.001993 11.894173 11.008790 5.056402 2.591694 29 C 12.161586 10.889680 10.103467 4.214293 3.507998 30 C 10.792311 9.567186 8.752188 2.829926 4.828909 31 C 14.406513 13.246619 12.391552 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955266 16.433987 33 H 2.151099 3.232173 2.132615 6.573985 13.991210 34 H 4.291986 4.220801 3.696804 5.770757 13.118155 35 H 6.711780 5.591356 6.048738 7.763091 14.319454 36 H 6.271077 4.752662 4.175272 2.554824 9.726329 37 H 9.155215 8.850608 7.639330 3.340613 7.706686 38 H 11.112716 10.540589 9.409505 4.073007 5.627612 39 H 13.384522 12.610525 11.561269 5.818396 3.488867 40 H 12.663838 11.238477 10.557796 4.853406 3.490798 41 H 10.203341 8.824291 8.115017 2.468970 5.647608 42 H 4.204853 2.496857 2.051497 4.771779 11.977930 43 H 3.976944 3.229459 2.076828 4.558862 11.818890 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344736 3.973159 3.596003 2.563570 1.398167 17 C 4.845684 4.977285 4.736175 3.831991 2.395750 18 C 5.237582 5.728984 5.113321 4.359612 2.798073 19 C 5.075627 5.575958 4.447022 3.867067 2.435271 20 C 4.529588 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424129 22 C 6.825066 5.510217 3.564093 2.565697 3.609124 23 C 8.803740 7.155578 5.615329 4.720236 5.829928 24 C 9.012401 7.591640 5.669801 4.785901 5.750677 25 C 10.377494 9.017235 6.990703 6.156732 7.027681 26 C 11.481347 9.980405 8.107607 7.287126 8.231582 27 C 12.749036 11.304268 9.344443 8.548165 9.429199 28 C 13.017462 11.747241 9.604989 8.834261 9.585803 29 C 12.061742 10.948362 8.689272 7.934577 8.580562 30 C 10.717789 9.578397 7.347670 6.561148 7.249822 31 C 14.391940 13.155538 10.978046 10.229298 10.940311 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495545 3.750864 3.838001 2.795638 2.181880 35 H 6.026130 6.686833 6.188926 5.445016 3.883761 36 H 5.947975 5.246298 2.895054 2.195119 2.667064 37 H 9.627051 7.870240 6.525520 5.665561 6.792375 38 H 11.451129 9.812777 8.150119 7.331384 8.366535 39 H 13.614288 12.086449 10.224060 9.433935 10.358445 40 H 12.455966 11.492158 9.143868 8.431390 8.956571 41 H 10.017147 9.040452 6.715103 5.953647 6.519445 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541371 4.670019 4.969600 4.268684 2.993036 22 C 4.481459 5.647092 6.067356 5.479538 4.284594 23 C 6.415125 7.602560 8.202276 7.778003 6.647908 24 C 6.527358 7.605168 7.972866 7.379801 6.293843 25 C 7.833029 8.820708 9.069360 8.415766 7.410305 26 C 8.945502 9.968908 10.312537 9.731079 8.717370 27 C 10.172281 11.132142 11.385252 10.759618 9.804034 28 C 10.416557 11.275393 11.357629 10.636010 9.763149 29 C 9.485409 10.280710 10.247316 9.451903 8.621114 30 C 8.160716 9.013753 9.047715 8.270402 7.369640 31 C 11.776429 12.586936 12.608363 11.867120 11.047792 32 H 5.000562 5.242009 5.486611 5.394497 5.087171 33 H 4.300765 5.449143 6.348508 6.247005 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849404 4.837374 3.896540 2.686669 37 H 7.272511 8.466181 9.145158 8.792224 7.676630 38 H 8.983719 10.075549 10.557791 10.066850 9.009465 39 H 11.049083 12.032685 12.346980 11.765492 10.798833 40 H 9.907608 10.605629 10.431882 9.570213 8.831500 41 H 7.503992 8.289227 8.208417 7.354854 6.493240 42 H 4.066162 5.018122 5.097426 4.181102 2.926801 43 H 4.458998 5.692745 6.155122 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524176 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726650 3.019099 2.506586 1.400873 27 C 7.218997 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216952 4.262233 2.791924 29 C 6.472040 5.549029 4.971950 3.755124 2.420680 30 C 5.105841 4.165288 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842313 10.005826 11.351616 33 H 4.647158 5.271562 6.603281 7.213133 8.658103 34 H 3.873561 4.588299 6.223335 6.566669 7.935347 35 H 6.005839 7.061411 9.143256 8.881431 9.916270 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202557 4.841419 2.712797 2.746678 2.167458 39 H 8.153574 6.872704 5.057051 4.651567 3.403768 40 H 6.954633 6.192112 5.917925 4.623381 3.405000 41 H 4.477436 3.778541 4.072690 2.667574 2.149547 42 H 2.693317 3.888083 6.087811 5.899808 7.096054 43 H 2.770719 3.486271 5.205691 5.384651 6.699875 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487120 13.738615 13.958708 12.959220 11.629330 33 H 9.506998 10.858704 11.417694 10.729377 9.360745 34 H 8.931415 10.213096 10.598285 9.781508 8.437789 35 H 11.154264 12.180961 12.101124 10.975347 9.830810 36 H 6.252444 7.325325 7.314282 6.223411 4.923612 37 H 2.884833 4.218143 5.266988 5.308238 4.319974 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300035 9.451089 9.560139 8.541033 7.253106 43 H 7.708953 8.959691 9.316913 8.507564 7.182065 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836397 4.164470 0.000000 34 H 11.984572 5.223723 3.852474 0.000000 35 H 13.308242 6.126483 7.329375 4.260448 0.000000 36 H 8.632011 6.781995 5.425806 4.510810 5.821530 37 H 6.598423 10.681205 7.211787 6.970727 10.070345 38 H 4.576424 12.486610 9.235757 8.839551 11.427239 39 H 2.672291 14.623036 11.574806 11.020944 13.143152 40 H 2.674147 13.303373 11.360111 10.304227 11.102499 41 H 4.593617 10.882887 8.934946 7.896137 8.979050 42 H 10.883983 4.586868 3.829267 4.541593 6.136188 43 H 10.691776 5.131900 2.758222 4.519609 7.238242 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607660 2.210947 0.000000 39 H 8.326284 4.658932 2.450558 0.000000 40 H 6.548043 6.333965 4.960918 4.306063 0.000000 41 H 4.115062 4.805247 4.303163 4.959302 2.478216 42 H 2.668476 7.061661 8.473473 10.384603 8.879141 43 H 3.314865 6.033469 7.671606 9.782000 9.039479 41 42 43 41 H 0.000000 42 H 6.513064 0.000000 43 H 6.669561 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167519 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474891605 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000006 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 839. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3003 2914. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 993. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2482 1735. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000125 0.000000142 0.000000349 2 9 -0.000001584 -0.000000471 0.000000653 3 9 -0.000000503 -0.000000156 -0.000000385 4 8 -0.000000620 -0.000000152 -0.000000026 5 1 -0.000000552 -0.000000167 0.000000255 6 7 -0.000001520 -0.000000499 -0.000000691 7 7 -0.000001222 -0.000000373 -0.000000821 8 7 -0.000000973 -0.000000385 -0.000000680 9 7 0.000000516 -0.000000008 0.000000109 10 7 0.000002577 0.000000822 0.000000478 11 6 -0.000001527 -0.000000641 -0.000000816 12 6 -0.000001156 -0.000000426 -0.000000686 13 6 -0.000000567 -0.000000207 -0.000000575 14 6 -0.000000603 -0.000000153 -0.000000009 15 6 -0.000000643 -0.000000354 0.000000095 16 6 -0.000000989 -0.000000325 0.000000319 17 6 -0.000001324 -0.000000441 0.000000438 18 6 -0.000001438 -0.000000689 0.000000143 19 6 -0.000000922 0.000000663 0.000000075 20 6 -0.000000640 -0.000000670 -0.000000049 21 6 -0.000000178 -0.000000100 0.000000065 22 6 0.000000243 0.000000122 -0.000000142 23 6 0.000000674 0.000000231 0.000000110 24 6 0.000000787 0.000000402 0.000000104 25 6 0.000001162 0.000000361 0.000000271 26 6 0.000001448 0.000000505 0.000000338 27 6 0.000001809 0.000000491 0.000000438 28 6 0.000001907 0.000000583 0.000000333 29 6 0.000001643 0.000000577 0.000000165 30 6 0.000001267 0.000000353 0.000000183 31 6 0.000002231 0.000000799 0.000000614 32 1 -0.000001799 -0.000000628 -0.000000901 33 1 -0.000001022 -0.000000350 -0.000000531 34 1 -0.000001076 -0.000000292 0.000000388 35 1 -0.000001427 -0.000000344 0.000000441 36 1 -0.000000050 -0.000000153 -0.000000248 37 1 0.000000791 0.000000333 0.000000373 38 1 0.000001352 0.000000486 0.000000477 39 1 0.000001997 0.000000669 0.000000585 40 1 0.000001697 0.000000550 0.000000220 41 1 0.000001046 0.000000321 0.000000125 42 1 -0.000000517 -0.000000250 -0.000000809 43 1 -0.000000418 -0.000000172 -0.000000778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002577 RMS 0.000000799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000560 RMS 0.000000076 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= -2.23D-11 DEPred=-1.08D-12 R= 2.06D+01 Trust test= 2.06D+01 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-4.12571523D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25318 A8 1.95706 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 -0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 -0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 -0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07060 -0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 -0.00000 -0.00000 2.06590 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 0.00000 0.00000 0.00000 0.00000 3.13752 D5 -2.86446 0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 -0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 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-0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000001 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=-5.801212D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200630 5.357296 7.722662 2 9 0 -0.349928 7.417916 1.469628 3 9 0 2.952283 10.149495 4.814112 4 8 0 2.729762 5.925647 5.047764 5 1 0 1.785153 5.732425 4.980052 6 7 0 5.158143 6.088300 1.631974 7 7 0 4.906010 8.150132 2.525582 8 7 0 4.745846 7.199237 3.471106 9 7 0 1.882682 7.727843 8.746254 10 7 0 -0.105244 9.146654 15.942541 11 6 0 5.151693 7.433682 1.444584 12 6 0 4.894499 5.980086 2.920972 13 6 0 4.414078 7.549016 4.828421 14 6 0 2.914227 7.317104 5.135083 15 6 0 2.014233 8.094522 4.123093 16 6 0 1.193723 7.391094 3.236061 17 6 0 0.433820 8.105556 2.322596 18 6 0 0.417207 9.501078 2.306415 19 6 0 1.256574 10.199047 3.160037 20 6 0 2.045106 9.486313 4.023920 21 6 0 2.562540 7.842268 6.470887 22 6 0 2.206065 7.121807 7.593367 23 6 0 1.769432 5.504772 9.340498 24 6 0 1.643090 6.851459 9.725532 25 6 0 1.270723 7.321067 11.068397 26 6 0 1.070029 6.427762 12.128667 27 6 0 0.716071 6.893106 13.384899 28 6 0 0.558532 8.268836 13.596115 29 6 0 0.758926 9.171491 12.542740 30 6 0 1.112133 8.695800 11.291403 31 6 0 0.192520 8.752927 14.890555 32 1 0 5.339620 7.900402 0.486921 33 1 0 4.803710 5.067509 3.491971 34 1 0 1.168358 6.308346 3.198607 35 1 0 -0.298609 9.996172 1.649616 36 1 0 2.576519 8.920320 6.595971 37 1 0 1.619128 4.621714 9.947166 38 1 0 1.191475 5.359510 11.987030 39 1 0 0.562418 6.197419 14.202301 40 1 0 0.636576 10.235981 12.710090 41 1 0 1.268533 9.385577 10.469779 42 1 0 4.667999 8.597203 4.970529 43 1 0 4.998717 6.932106 5.515099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060590 0.000000 3 F 5.655954 5.436147 0.000000 4 O 2.785333 4.951204 4.236154 0.000000 5 H 2.799152 4.441005 4.571678 0.966543 0.000000 6 N 6.810120 5.668604 5.611160 4.194176 4.765850 7 N 6.490659 5.410736 3.612737 4.005720 4.648600 8 N 5.286454 5.479110 3.704667 2.858754 3.632376 9 N 2.601600 7.617735 4.740273 4.200510 4.263272 10 N 9.340380 14.577847 11.584305 11.709326 11.636440 11 C 7.241161 5.501701 4.854561 4.595957 5.169855 12 C 5.540851 5.628301 4.973947 3.035176 3.737536 13 C 4.252013 5.830474 2.983210 2.349544 3.199100 14 C 3.323497 4.909219 2.850774 1.406344 1.951934 15 C 4.525930 3.617724 2.362279 2.463943 2.523164 16 C 5.027900 2.346032 3.632018 2.790917 2.478401 17 C 6.311517 1.347095 4.089987 4.177306 3.810501 18 C 7.048919 2.372398 3.624307 5.064249 4.818958 19 C 6.719475 3.629465 2.369356 4.898545 4.852068 20 C 5.545598 4.066800 1.373748 3.767672 3.882453 21 C 2.805888 5.803028 2.867071 2.393048 2.697843 22 C 1.769250 6.642361 4.177080 2.860971 2.989476 23 C 1.680796 8.372718 6.592477 4.418929 4.366413 24 C 2.560247 8.511930 6.059132 4.890756 4.877705 25 C 3.989369 9.735104 7.067088 6.350119 6.313190 26 C 4.673011 10.798694 8.420030 7.290132 7.217866 27 C 6.051739 11.974367 9.437325 8.631265 8.551700 28 C 6.758032 12.190203 9.294649 9.125737 9.065016 29 C 6.313458 11.265807 8.093146 8.402046 8.371056 30 C 5.006631 10.011887 6.888736 7.019509 7.004834 31 C 8.181779 13.498066 10.540465 10.550433 10.482270 32 H 8.287134 5.793916 5.429767 5.613582 6.125568 33 H 4.975816 6.014505 5.567982 2.730962 3.430478 34 H 4.736788 2.554546 4.532843 2.450270 1.971210 35 H 8.040351 2.585039 4.539365 6.106358 5.797706 36 H 3.755778 6.091035 2.197065 3.374685 3.660619 37 H 2.414052 9.141367 7.660412 5.190173 5.092492 38 H 4.382149 10.827220 8.803134 7.130235 7.041964 39 H 6.736116 12.823531 10.462717 9.411524 9.314568 40 H 7.149984 11.630248 8.229001 9.037237 9.019687 41 H 4.964122 9.353813 5.950223 6.595798 6.614342 42 H 4.915195 6.231101 2.318999 3.301506 4.064215 43 H 3.896492 6.723827 3.876966 2.525771 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929329 6.025307 0.000000 10 N 15.551498 14.356898 13.522655 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205803 1.345761 6.786723 14.303351 13 C 3.592297 2.430310 1.440389 4.667907 12.103734 14 C 4.337844 3.386832 2.477406 3.778009 11.369504 15 C 4.484949 3.304166 2.947598 4.639544 12.053983 16 C 4.470681 3.855126 3.565057 5.563298 12.892786 17 C 5.183194 4.477016 4.553466 6.595850 13.670310 18 C 5.880340 4.692808 5.039057 6.838385 13.650733 19 C 5.869877 4.233080 4.612011 6.140414 12.897849 20 C 5.192196 3.495021 3.581943 5.041730 12.115812 21 C 5.764428 4.599137 3.765501 2.377519 9.926265 22 C 6.732095 5.833490 4.842470 1.342015 8.896677 23 C 8.440687 7.954818 6.795588 2.303909 7.769471 24 C 8.856844 8.010773 6.990414 1.335829 6.853889 25 C 10.279972 9.321070 8.355247 2.435633 5.383617 26 C 11.269803 10.483347 9.437170 3.713669 4.829004 27 C 12.590113 11.707283 10.705891 4.855388 3.506362 28 C 13.001993 11.894173 11.008789 5.056401 2.591695 29 C 12.161579 10.889672 10.103458 4.214292 3.507998 30 C 10.792304 9.567177 8.752178 2.829924 4.828909 31 C 14.406513 13.246619 12.391552 6.454447 1.162050 32 H 2.151231 2.099171 3.122428 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573984 13.991210 34 H 4.291985 4.220803 3.696804 5.770756 13.118152 35 H 6.711774 5.591354 6.048735 7.763093 14.319455 36 H 6.271076 4.752661 4.175272 2.554824 9.726328 37 H 9.155213 8.850607 7.639329 3.340612 7.706689 38 H 11.112730 10.540605 9.409522 4.073009 5.627612 39 H 13.384532 12.610537 11.561282 5.818397 3.488867 40 H 12.663826 11.238463 10.557782 4.853405 3.490798 41 H 10.203327 8.824275 8.114999 2.468967 5.647608 42 H 4.204853 2.496856 2.051497 4.771779 11.977930 43 H 3.976945 3.229458 2.076828 4.558863 11.818891 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257511 1.548347 0.000000 15 C 4.177892 3.769863 2.560141 1.561567 0.000000 16 C 4.344736 3.973156 3.596002 2.563569 1.398167 17 C 4.845683 4.977281 4.736174 3.831991 2.395749 18 C 5.237579 5.728980 5.113320 4.359612 2.798073 19 C 5.075625 5.575956 4.447022 3.867068 2.435272 20 C 4.529586 4.650717 3.164233 2.587571 1.395662 21 C 5.668719 4.637634 2.492365 1.477787 2.424130 22 C 6.825066 5.510216 3.564092 2.565696 3.609123 23 C 8.803740 7.155577 5.615329 4.720235 5.829926 24 C 9.012401 7.591640 5.669802 4.785900 5.750675 25 C 10.377494 9.017235 6.990704 6.156731 7.027679 26 C 11.481354 9.980413 8.107618 7.287127 8.231574 27 C 12.749042 11.304275 9.344452 8.548165 9.429192 28 C 13.017461 11.747241 9.604989 8.834260 9.585801 29 C 12.061735 10.948354 8.689262 7.934574 8.580566 30 C 10.717781 9.578388 7.347659 6.561145 7.249826 31 C 14.391940 13.155538 10.978046 10.229297 10.940309 32 H 1.081787 3.132148 4.452946 5.275242 4.931291 33 H 3.148279 1.080315 2.845310 3.366101 4.164409 34 H 4.495546 3.750862 3.838001 2.795637 2.181880 35 H 6.026125 6.686827 6.188925 5.445016 3.883761 36 H 5.947975 5.246297 2.895053 2.195119 2.667065 37 H 9.627049 7.870238 6.525519 5.665559 6.792372 38 H 11.451143 9.812793 8.150140 7.331386 8.366523 39 H 13.614298 12.086461 10.224075 9.433936 10.358435 40 H 12.455954 11.492145 9.143851 8.431387 8.956579 41 H 10.017133 9.040436 6.715082 5.953644 6.519456 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104153 2.765267 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432952 1.395715 0.000000 19 C 2.809685 2.400195 1.385774 0.000000 20 C 2.394894 2.719785 2.366452 1.369695 0.000000 21 C 3.541371 4.670019 4.969600 4.268686 2.993037 22 C 4.481458 5.647091 6.067356 5.479540 4.284594 23 C 6.415122 7.602557 8.202274 7.778003 6.647907 24 C 6.527355 7.605166 7.972864 7.379801 6.293842 25 C 7.833027 8.820706 9.069359 8.415766 7.410304 26 C 8.945487 9.968890 10.312521 9.731070 8.717364 27 C 10.172268 11.132126 11.385238 10.759609 9.804029 28 C 10.416554 11.275390 11.357628 10.636009 9.763148 29 C 9.485417 10.280722 10.247329 9.451912 8.621118 30 C 8.160726 9.013767 9.047729 8.270413 7.369645 31 C 11.776426 12.586934 12.608362 11.867120 11.047791 32 H 5.000563 5.242009 5.486608 5.394495 5.087170 33 H 4.300761 5.449138 6.348503 6.247002 5.236287 34 H 1.083692 2.130000 3.399084 3.891892 3.398426 35 H 3.395629 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849405 4.837376 3.896542 2.686670 37 H 7.272507 8.466178 9.145157 8.792225 7.676629 38 H 8.983695 10.075519 10.557764 10.066835 9.009457 39 H 11.049064 12.032660 12.346957 11.765478 10.798825 40 H 9.907624 10.605652 10.431906 9.570229 8.831507 41 H 7.504014 8.289257 8.208447 7.354876 6.493251 42 H 4.066161 5.018120 5.097424 4.181101 2.926799 43 H 4.458998 5.692744 6.155120 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380616 0.000000 23 C 3.785179 2.420313 0.000000 24 C 3.524175 2.221746 1.406336 0.000000 25 C 4.803909 3.604220 2.556027 1.470536 0.000000 26 C 6.019875 4.726650 3.019099 2.506587 1.400873 27 C 7.218997 5.984499 4.403887 3.775191 2.420118 28 C 7.413965 6.329535 5.216953 4.262233 2.791924 29 C 6.472037 5.549028 4.971952 3.755124 2.420680 30 C 5.105838 4.165287 3.797464 2.476986 1.401704 31 C 8.794152 7.743634 6.621200 5.691853 4.221568 32 H 6.597226 7.805572 9.842312 10.005826 11.351616 33 H 4.647157 5.271560 6.603280 7.213132 8.658103 34 H 3.873561 4.588298 6.223331 6.566666 7.935344 35 H 6.005841 7.061412 9.143255 8.881431 9.916270 36 H 1.085374 2.089661 4.455309 3.865957 4.925982 37 H 4.831823 3.483580 1.081864 2.240862 2.943646 38 H 6.202560 4.841421 2.712797 2.746678 2.167458 39 H 8.153575 6.872705 5.057051 4.651567 3.403768 40 H 6.954629 6.192111 5.917927 4.623381 3.405000 41 H 4.477432 3.778540 4.072692 2.667574 2.149547 42 H 2.693317 3.888083 6.087811 5.899809 7.096055 43 H 2.770719 3.486271 5.205693 5.384652 6.699876 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418012 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487126 13.738620 13.958707 12.959213 11.629322 33 H 9.507007 10.858711 11.417694 10.729369 9.360736 34 H 8.931400 10.213082 10.598282 9.781517 8.437799 35 H 11.154247 12.180946 12.101124 10.975365 9.830830 36 H 6.252446 7.325326 7.314281 6.223407 4.923608 37 H 2.884833 4.218144 5.266990 5.308241 4.319977 38 H 1.084423 2.128841 3.384369 3.876482 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300049 9.451101 9.560140 8.541021 7.253093 43 H 7.708971 8.959705 9.316914 8.507550 7.182050 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836397 4.164470 0.000000 34 H 11.984569 5.223725 3.852470 0.000000 35 H 13.308243 6.126478 7.329369 4.260448 0.000000 36 H 8.632010 6.781995 5.425804 4.510811 5.821533 37 H 6.598426 10.681203 7.211785 6.970723 10.070345 38 H 4.576423 12.486623 9.235774 8.839525 11.427209 39 H 2.672291 14.623045 11.574818 11.020923 13.143127 40 H 2.674147 13.303361 11.360098 10.304243 11.102530 41 H 4.593617 10.882874 8.934931 7.896159 8.979088 42 H 10.883983 4.586867 3.829268 4.541592 6.136185 43 H 10.691776 5.131899 2.758224 4.519609 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533997 0.000000 38 H 6.607664 2.210944 0.000000 39 H 8.326286 4.658933 2.450557 0.000000 40 H 6.548037 6.333969 4.960918 4.306063 0.000000 41 H 4.115054 4.805251 4.303163 4.959302 2.478216 42 H 2.668475 7.061660 8.473498 10.384622 8.879120 43 H 3.314864 6.033469 7.671638 9.782023 9.039456 41 42 43 41 H 0.000000 42 H 6.513037 0.000000 43 H 6.669530 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167520 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6476927618 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.000038 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3277 3179. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3341 2671. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000203 -0.000000026 0.000000053 2 9 -0.000001454 -0.000000323 0.000000792 3 9 -0.000000549 -0.000000253 -0.000000516 4 8 -0.000000507 -0.000000242 -0.000000004 5 1 -0.000000611 -0.000000130 0.000000267 6 7 -0.000001510 -0.000000575 -0.000000766 7 7 -0.000001202 -0.000000594 -0.000000824 8 7 -0.000000986 -0.000000351 -0.000000706 9 7 0.000000536 0.000000302 -0.000000025 10 7 0.000002579 0.000000840 0.000000514 11 6 -0.000001545 -0.000000354 -0.000000857 12 6 -0.000001169 -0.000000376 -0.000000487 13 6 -0.000000626 -0.000000287 -0.000000700 14 6 -0.000000361 -0.000000156 -0.000000327 15 6 -0.000000870 -0.000000168 -0.000000067 16 6 -0.000001109 -0.000000228 0.000000211 17 6 -0.000001259 -0.000000287 0.000000429 18 6 -0.000001048 -0.000000104 0.000000487 19 6 -0.000001057 -0.000001111 -0.000000022 20 6 -0.000000844 0.000000180 -0.000000149 21 6 -0.000000065 -0.000000030 -0.000000375 22 6 0.000000102 0.000000041 0.000000295 23 6 0.000000581 0.000000225 0.000000441 24 6 0.000000737 0.000000101 0.000000319 25 6 0.000001172 0.000000404 0.000000267 26 6 0.000001428 0.000000446 0.000000469 27 6 0.000001789 0.000000740 0.000000518 28 6 0.000001896 0.000000625 0.000000403 29 6 0.000001579 0.000000456 0.000000385 30 6 0.000001242 0.000000440 0.000000217 31 6 0.000002291 0.000000676 0.000000302 32 1 -0.000001782 -0.000000638 -0.000000954 33 1 -0.000001029 -0.000000379 -0.000000505 34 1 -0.000001081 -0.000000295 0.000000391 35 1 -0.000001414 -0.000000429 0.000000524 36 1 -0.000000058 0.000000096 -0.000000219 37 1 0.000000762 0.000000223 0.000000442 38 1 0.000001394 0.000000426 0.000000442 39 1 0.000002027 0.000000671 0.000000550 40 1 0.000001686 0.000000516 0.000000184 41 1 0.000001036 0.000000341 0.000000060 42 1 -0.000000502 -0.000000207 -0.000000763 43 1 -0.000000401 -0.000000209 -0.000000694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002579 RMS 0.000000798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000481 RMS 0.000000073 Search for a local minimum. Step number 128 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 1.46D-11 DEPred=-5.80D-12 R=-2.51D+00 Trust test=-2.51D+00 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-4.46918381D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609780D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 -0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11307 A7 2.25318 -0.00000 0.00000 -0.00000 -0.00000 2.25318 A8 1.95706 0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93411 A25 1.93513 0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 -0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12912 -0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 -0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 -0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 0.00000 0.00000 -0.00000 -0.00000 2.07060 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06590 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13752 0.00000 0.00000 -0.00001 -0.00001 3.13751 D5 -2.86446 -0.00000 0.00000 -0.00000 -0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 -0.00000 -0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 -0.00000 -0.00000 1.31340 D8 0.00213 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08437 0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 -0.00000 0.00000 -0.00000 -0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 -0.00000 -0.00000 3.05114 D69 3.06302 -0.00000 0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 0.00000 0.00000 -0.00000 -0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00000 -0.00000 0.08269 D72 -3.11815 0.00000 0.00000 -0.00001 -0.00001 -3.11815 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 -0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13213 0.00000 0.00000 0.00001 0.00001 -3.13212 D78 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00026 D79 -3.09289 0.00000 0.00000 0.00010 0.00010 -3.09279 D80 0.04952 0.00000 0.00000 0.00010 0.00010 0.04962 D81 0.05898 0.00000 0.00000 0.00010 0.00010 0.05908 D82 -3.08180 0.00000 0.00000 0.00010 0.00010 -3.08170 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13673 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00001 -0.00001 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-1.835102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200593 5.357296 7.722654 2 9 0 -0.349916 7.417965 1.469608 3 9 0 2.952311 10.149494 4.814117 4 8 0 2.729737 5.925647 5.047758 5 1 0 1.785126 5.732438 4.980041 6 7 0 5.158139 6.088273 1.631982 7 7 0 4.906022 8.150107 2.525589 8 7 0 4.745844 7.199213 3.471112 9 7 0 1.882674 7.727845 8.746252 10 7 0 -0.105226 9.146646 15.942550 11 6 0 5.151703 7.433655 1.444593 12 6 0 4.894489 5.980062 2.920979 13 6 0 4.414074 7.548995 4.828427 14 6 0 2.914219 7.317102 5.135080 15 6 0 2.014238 8.094533 4.123089 16 6 0 1.193726 7.391119 3.236050 17 6 0 0.433835 8.105592 2.322584 18 6 0 0.417235 9.501115 2.306410 19 6 0 1.256606 10.199069 3.160038 20 6 0 2.045127 9.486325 4.023921 21 6 0 2.562532 7.842267 6.470884 22 6 0 2.206048 7.121808 7.593364 23 6 0 1.769401 5.504774 9.340492 24 6 0 1.643077 6.851461 9.725530 25 6 0 1.270718 7.321068 11.068397 26 6 0 1.070134 6.427768 12.128693 27 6 0 0.716181 6.893110 13.384927 28 6 0 0.558539 8.268832 13.596119 29 6 0 0.758824 9.171481 12.542719 30 6 0 1.112026 8.695793 11.291379 31 6 0 0.192533 8.752921 14.890562 32 1 0 5.339639 7.900373 0.486930 33 1 0 4.803688 5.067485 3.491978 34 1 0 1.168349 6.308371 3.198591 35 1 0 -0.298574 9.996219 1.649612 36 1 0 2.576522 8.920319 6.595971 37 1 0 1.619081 4.621717 9.947159 38 1 0 1.191669 5.359523 11.987074 39 1 0 0.562616 6.197429 14.202349 40 1 0 0.636393 10.235965 12.710051 41 1 0 1.268343 9.385565 10.469735 42 1 0 4.668008 8.597179 4.970537 43 1 0 4.998702 6.932077 5.515107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060597 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799156 4.441007 4.571678 0.966543 0.000000 6 N 6.810117 5.668608 5.611165 4.194175 4.765851 7 N 6.490657 5.410731 3.612741 4.005718 4.648597 8 N 5.286452 5.479110 3.704670 2.858753 3.632375 9 N 2.601601 7.617744 4.740274 4.200511 4.263275 10 N 9.340378 14.577868 11.584311 11.709327 11.636445 11 C 7.241159 5.501698 4.854565 4.595955 5.169853 12 C 5.540848 5.628305 4.973951 3.035177 3.737538 13 C 4.252011 5.830474 2.983211 2.349544 3.199099 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525932 3.617725 2.362279 2.463943 2.523164 16 C 5.027906 2.346032 3.632017 2.790918 2.478403 17 C 6.311523 1.347095 4.089987 4.177307 3.810502 18 C 7.048922 2.372398 3.624307 5.064249 4.818958 19 C 6.719475 3.629464 2.369356 4.898544 4.852066 20 C 5.545600 4.066800 1.373748 3.767673 3.882453 21 C 2.805889 5.803029 2.867072 2.393048 2.697843 22 C 1.769251 6.642367 4.177081 2.860972 2.989478 23 C 1.680796 8.372730 6.592479 4.418931 4.366419 24 C 2.560246 8.511943 6.059133 4.890758 4.877710 25 C 3.989368 9.735121 7.067090 6.350121 6.313195 26 C 4.673010 10.798755 8.420027 7.290134 7.217889 27 C 6.051738 11.974425 9.437324 8.631268 8.551719 28 C 6.758030 12.190222 9.294654 9.125738 9.065021 29 C 6.313456 11.265784 8.093156 8.402046 8.371046 30 C 5.006630 10.011858 6.888746 7.019509 7.004822 31 C 8.181777 13.498087 10.540471 10.550435 10.482275 32 H 8.287132 5.793911 5.429772 5.613580 6.125566 33 H 4.975813 6.014513 5.567986 2.730964 3.430483 34 H 4.736795 2.554546 4.532843 2.450271 1.971212 35 H 8.040354 2.585040 4.539365 6.106358 5.797706 36 H 3.755778 6.091035 2.197065 3.374685 3.660618 37 H 2.414053 9.141379 7.660414 5.190176 5.092498 38 H 4.382146 10.827315 8.803124 7.130236 7.042000 39 H 6.736114 12.823615 10.462713 9.411526 9.314597 40 H 7.149983 11.630197 8.229017 9.037238 9.019667 41 H 4.964121 9.353742 5.950239 6.595797 6.614314 42 H 4.915194 6.231100 2.319002 3.301506 4.064215 43 H 3.896487 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025305 0.000000 10 N 15.551495 14.356898 13.522652 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205802 1.345761 6.786721 14.303346 13 C 3.592297 2.430310 1.440389 4.667904 12.103731 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484953 3.304165 2.947599 4.639548 12.053992 16 C 4.470684 3.855122 3.565057 5.563305 12.892800 17 C 5.183199 4.477014 4.553467 6.595858 13.670327 18 C 5.880349 4.692810 5.039061 6.838390 13.650749 19 C 5.869886 4.233085 4.612015 6.140415 12.897860 20 C 5.192203 3.495024 3.581948 5.041731 12.115820 21 C 5.764429 4.599137 3.765501 2.377520 9.926268 22 C 6.732095 5.833489 4.842469 1.342015 8.896677 23 C 8.440683 7.954815 6.795584 2.303909 7.769468 24 C 8.856840 8.010770 6.990410 1.335829 6.853888 25 C 10.279968 9.321068 8.355243 2.435634 5.383617 26 C 11.269781 10.483324 9.437143 3.713667 4.829004 27 C 12.590093 11.707263 10.705867 4.855387 3.506361 28 C 13.001989 11.894172 11.008786 5.056402 2.591694 29 C 12.161592 10.889690 10.103476 4.214295 3.507998 30 C 10.792319 9.567197 8.752198 2.829928 4.828908 31 C 14.406509 13.246619 12.391548 6.454448 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433987 33 H 2.151099 3.232172 2.132615 6.573981 13.991201 34 H 4.291984 4.220797 3.696802 5.770764 13.118166 35 H 6.711785 5.591358 6.048740 7.763097 14.319471 36 H 6.271078 4.752663 4.175273 2.554825 9.726332 37 H 9.155210 8.850606 7.639327 3.340612 7.706681 38 H 11.112690 10.540563 9.409475 4.073004 5.627613 39 H 13.384501 12.610506 11.561246 5.818395 3.488867 40 H 12.663851 11.238496 10.557814 4.853409 3.490797 41 H 10.203358 8.824314 8.115039 2.468974 5.647608 42 H 4.204853 2.496857 2.051497 4.771777 11.977927 43 H 3.976944 3.229459 2.076827 4.558857 11.818881 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465218 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177893 3.769868 2.560141 1.561567 0.000000 16 C 4.344734 3.973160 3.596002 2.563570 1.398167 17 C 4.845684 4.977287 4.736175 3.831991 2.395750 18 C 5.237585 5.728988 5.113322 4.359612 2.798074 19 C 5.075633 5.575963 4.447023 3.867067 2.435271 20 C 4.529592 4.650723 3.164235 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510215 3.564091 2.565697 3.609126 23 C 8.803737 7.155572 5.615325 4.720236 5.829931 24 C 9.012398 7.591635 5.669797 4.785901 5.750680 25 C 10.377491 9.017229 6.990698 6.156732 7.027685 26 C 11.481333 9.980387 8.107587 7.287124 8.231593 27 C 12.749024 11.304252 9.344425 8.548163 9.429210 28 C 13.017460 11.747235 9.604985 8.834262 9.585809 29 C 12.061751 10.948368 8.689282 7.934580 8.580562 30 C 10.717798 9.578404 7.347682 6.561151 7.249819 31 C 14.391939 13.155533 10.978042 10.229299 10.940317 32 H 1.081787 3.132148 4.452946 5.275241 4.931292 33 H 3.148279 1.080315 2.845309 3.366103 4.164415 34 H 4.495541 3.750863 3.838000 2.795638 2.181880 35 H 6.026133 6.686837 6.188927 5.445016 3.883761 36 H 5.947977 5.246299 2.895054 2.195119 2.667064 37 H 9.627048 7.870235 6.525517 5.665561 6.792377 38 H 11.451105 9.812748 8.150087 7.331378 8.366550 39 H 13.614270 12.086426 10.224035 9.433932 10.358460 40 H 12.455983 11.492172 9.143887 8.431395 8.956567 41 H 10.017167 9.040470 6.715130 5.953653 6.519435 42 H 3.744334 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541372 4.670020 4.969600 4.268684 2.993036 22 C 4.481462 5.647095 6.067358 5.479539 4.284595 23 C 6.415131 7.602567 8.202281 7.778006 6.647910 24 C 6.527365 7.605176 7.972872 7.379805 6.293845 25 C 7.833038 8.820719 9.069369 8.415772 7.410309 26 C 8.945524 9.968938 10.312564 9.731097 8.717379 27 C 10.172303 11.132172 11.385280 10.759636 9.804044 28 C 10.416567 11.275406 11.357642 10.636018 9.763155 29 C 9.485405 10.280705 10.247310 9.451900 8.621114 30 C 8.160709 9.013743 9.047705 8.270396 7.369638 31 C 11.776440 12.586950 12.608377 11.867130 11.047799 32 H 5.000560 5.242009 5.486614 5.394503 5.087176 33 H 4.300768 5.449146 6.348513 6.247010 5.236293 34 H 1.083692 2.130000 3.399084 3.891890 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837374 3.896539 2.686668 37 H 7.272516 8.466188 9.145163 8.792227 7.676632 38 H 8.983752 10.075593 10.557831 10.066875 9.009477 39 H 11.049114 12.032726 12.347018 11.765517 10.798846 40 H 9.907596 10.605611 10.431864 9.570202 8.831497 41 H 7.503971 8.289198 8.208387 7.354834 6.493232 42 H 4.066161 5.018121 5.097426 4.181103 2.926802 43 H 4.458998 5.692745 6.155122 5.497532 4.179883 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019872 4.726648 3.019098 2.506586 1.400873 27 C 7.218995 5.984497 4.403885 3.775190 2.420118 28 C 7.413968 6.329536 5.216950 4.262232 2.791923 29 C 6.472044 5.549030 4.971948 3.755124 2.420680 30 C 5.105845 4.165289 3.797461 2.476987 1.401704 31 C 8.794155 7.743634 6.621197 5.691852 4.221567 32 H 6.597227 7.805572 9.842309 10.005824 11.351614 33 H 4.647158 5.271559 6.603274 7.213126 8.658096 34 H 3.873563 4.588303 6.223342 6.566677 7.935356 35 H 6.005839 7.061413 9.143262 8.881439 9.916280 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202551 4.841415 2.712797 2.746676 2.167458 39 H 8.153571 6.872703 5.057050 4.651566 3.403768 40 H 6.954639 6.192114 5.917923 4.623381 3.405000 41 H 4.477444 3.778545 4.072689 2.667574 2.149547 42 H 2.693318 3.888082 6.087807 5.899804 7.096050 43 H 2.770718 3.486268 5.205684 5.384642 6.699866 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487108 13.738605 13.958707 12.959229 11.629339 33 H 9.506978 10.858685 11.417686 10.729381 9.360750 34 H 8.931440 10.213120 10.598295 9.781505 8.437783 35 H 11.154297 12.180995 12.101138 10.975339 9.830798 36 H 6.252441 7.325323 7.314284 6.223417 4.923618 37 H 2.884832 4.218140 5.266983 5.308233 4.319969 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145392 1.084122 42 H 8.300014 9.451070 9.560136 8.541047 7.253122 43 H 7.708922 8.959663 9.316905 8.507575 7.182079 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836389 4.164471 0.000000 34 H 11.984583 5.223719 3.852476 0.000000 35 H 13.308258 6.126487 7.329380 4.260448 0.000000 36 H 8.632013 6.781997 5.425806 4.510811 5.821530 37 H 6.598418 10.681202 7.211781 6.970734 10.070351 38 H 4.576424 12.486588 9.235725 8.839587 11.427287 39 H 2.672291 14.623019 11.574779 11.020976 13.143199 40 H 2.674147 13.303390 11.360123 10.304215 11.102475 41 H 4.593617 10.882906 8.934963 7.896116 8.979014 42 H 10.883980 4.586868 3.829267 4.541591 6.136188 43 H 10.691767 5.131900 2.758221 4.519608 7.238242 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607653 2.210949 0.000000 39 H 8.326280 4.658930 2.450559 0.000000 40 H 6.548053 6.333959 4.960919 4.306063 0.000000 41 H 4.115074 4.805243 4.303163 4.959302 2.478216 42 H 2.668477 7.061658 8.473437 10.384575 8.879167 43 H 3.314864 6.033464 7.671556 9.781960 9.039504 41 42 43 41 H 0.000000 42 H 6.513098 0.000000 43 H 6.669596 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167521 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473227221 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000089 0.000050 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1711 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 603. Iteration 1 A^-1*A deviation from orthogonality is 3.70D-15 for 1711 224. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000195 0.000000074 0.000000133 2 9 -0.000001559 -0.000000409 0.000000736 3 9 -0.000000513 -0.000000174 -0.000000392 4 8 -0.000000545 -0.000000083 -0.000000020 5 1 -0.000000644 -0.000000175 0.000000292 6 7 -0.000001515 -0.000000568 -0.000000687 7 7 -0.000001232 -0.000000349 -0.000000726 8 7 -0.000000975 -0.000000260 -0.000000768 9 7 0.000000457 0.000000169 0.000000276 10 7 0.000002557 0.000000836 0.000000512 11 6 -0.000001557 -0.000000670 -0.000000722 12 6 -0.000001160 -0.000000435 -0.000000703 13 6 -0.000000465 -0.000000196 -0.000000674 14 6 -0.000000574 -0.000000345 -0.000000320 15 6 -0.000000798 -0.000000124 -0.000000046 16 6 -0.000001038 -0.000000408 0.000000322 17 6 -0.000001208 -0.000000294 0.000000460 18 6 -0.000001259 -0.000000203 0.000000369 19 6 -0.000000989 -0.000000541 0.000000015 20 6 -0.000000779 -0.000000208 -0.000000223 21 6 -0.000000099 0.000000029 0.000000001 22 6 0.000000180 -0.000000050 -0.000000084 23 6 0.000000633 0.000000233 0.000000355 24 6 0.000000858 0.000000273 0.000000057 25 6 0.000001134 0.000000332 0.000000248 26 6 0.000001415 0.000000491 0.000000432 27 6 0.000001798 0.000000507 0.000000415 28 6 0.000001865 0.000000645 0.000000448 29 6 0.000001654 0.000000522 0.000000204 30 6 0.000001260 0.000000443 0.000000220 31 6 0.000002298 0.000000734 0.000000451 32 1 -0.000001804 -0.000000632 -0.000000891 33 1 -0.000001012 -0.000000362 -0.000000566 34 1 -0.000001041 -0.000000293 0.000000389 35 1 -0.000001373 -0.000000392 0.000000486 36 1 -0.000000058 -0.000000026 -0.000000218 37 1 0.000000780 0.000000317 0.000000360 38 1 0.000001338 0.000000494 0.000000488 39 1 0.000002002 0.000000660 0.000000575 40 1 0.000001702 0.000000549 0.000000202 41 1 0.000001055 0.000000319 0.000000113 42 1 -0.000000568 -0.000000228 -0.000000788 43 1 -0.000000416 -0.000000202 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002557 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000040 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= -2.32D-11 DEPred=-1.84D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.74302722D-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: 0.49012 0.50988 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 0.00000 -0.00000 3.34340 R2 3.17624 0.00000 -0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 -0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 -0.00000 0.00000 -0.00000 2.65761 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 -0.00000 0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 -0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 -0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 -0.00000 0.00000 -0.00000 2.52435 R15 2.19596 0.00000 -0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 -0.00000 -0.00000 0.00000 -0.00000 2.05569 R20 2.06483 0.00000 -0.00000 0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 -0.00000 0.00000 0.00000 2.79261 R23 2.64215 -0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 -0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 -0.00000 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-0.00360 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 -0.00000 0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.294360D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200614 5.357295 7.722659 2 9 0 -0.349924 7.417941 1.469621 3 9 0 2.952300 10.149494 4.814114 4 8 0 2.729750 5.925646 5.047760 5 1 0 1.785140 5.732431 4.980049 6 7 0 5.158139 6.088288 1.631976 7 7 0 4.906015 8.150121 2.525585 8 7 0 4.745845 7.199225 3.471108 9 7 0 1.882679 7.727843 8.746253 10 7 0 -0.105239 9.146652 15.942544 11 6 0 5.151696 7.433670 1.444587 12 6 0 4.894494 5.980074 2.920973 13 6 0 4.414077 7.549004 4.828423 14 6 0 2.914224 7.317102 5.135082 15 6 0 2.014236 8.094527 4.123092 16 6 0 1.193724 7.391107 3.236057 17 6 0 0.433827 8.105574 2.322593 18 6 0 0.417221 9.501097 2.306414 19 6 0 1.256591 10.199057 3.160039 20 6 0 2.045118 9.486319 4.023922 21 6 0 2.562538 7.842267 6.470886 22 6 0 2.206059 7.121807 7.593366 23 6 0 1.769418 5.504772 9.340496 24 6 0 1.643085 6.851459 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070080 6.427765 12.128680 27 6 0 0.716124 6.893109 13.384912 28 6 0 0.558534 8.268835 13.596116 29 6 0 0.758874 9.171487 12.542729 30 6 0 1.112080 8.695797 11.291391 31 6 0 0.192524 8.752925 14.890557 32 1 0 5.339627 7.900390 0.486924 33 1 0 4.803699 5.067497 3.491972 34 1 0 1.168353 6.308359 3.198600 35 1 0 -0.298593 9.996196 1.649617 36 1 0 2.576522 8.920319 6.595972 37 1 0 1.619106 4.621714 9.947164 38 1 0 1.191570 5.359517 11.987053 39 1 0 0.562514 6.197425 14.202325 40 1 0 0.636484 10.235974 12.710069 41 1 0 1.268440 9.385571 10.469756 42 1 0 4.668005 8.597190 4.970533 43 1 0 4.998711 6.932090 5.515102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060594 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799153 4.441007 4.571678 0.966543 0.000000 6 N 6.810120 5.668606 5.611161 4.194176 4.765852 7 N 6.490659 5.410734 3.612736 4.005719 4.648600 8 N 5.286454 5.479110 3.704667 2.858754 3.632377 9 N 2.601601 7.617738 4.740275 4.200511 4.263271 10 N 9.340379 14.577853 11.584308 11.709327 11.636440 11 C 7.241161 5.501700 4.854560 4.595957 5.169855 12 C 5.540851 5.628303 4.973948 3.035177 3.737539 13 C 4.252013 5.830475 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525932 3.617725 2.362279 2.463943 2.523164 16 C 5.027903 2.346032 3.632018 2.790917 2.478403 17 C 6.311521 1.347095 4.089987 4.177307 3.810503 18 C 7.048921 2.372397 3.624307 5.064249 4.818959 19 C 6.719475 3.629464 2.369356 4.898544 4.852066 20 C 5.545600 4.066800 1.373748 3.767673 3.882453 21 C 2.805889 5.803028 2.867073 2.393048 2.697842 22 C 1.769251 6.642363 4.177082 2.860972 2.989476 23 C 1.680796 8.372723 6.592480 4.418931 4.366415 24 C 2.560246 8.511935 6.059134 4.890758 4.877705 25 C 3.989369 9.735110 7.067090 6.350120 6.313191 26 C 4.673011 10.798722 8.420030 7.290134 7.217876 27 C 6.051739 11.974392 9.437326 8.631267 8.551708 28 C 6.758031 12.190209 9.294652 9.125738 9.065017 29 C 6.313457 11.265792 8.093152 8.402046 8.371049 30 C 5.006630 10.011869 6.888742 7.019509 7.004826 31 C 8.181778 13.498072 10.540468 10.550434 10.482270 32 H 8.287134 5.793914 5.429767 5.613581 6.125569 33 H 4.975817 6.014509 5.567983 2.730964 3.430482 34 H 4.736791 2.554546 4.532843 2.450270 1.971212 35 H 8.040353 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091034 2.197066 3.374685 3.660618 37 H 2.414053 9.141373 7.660415 5.190175 5.092494 38 H 4.382149 10.827266 8.803131 7.130237 7.041981 39 H 6.736116 12.823570 10.462717 9.411526 9.314581 40 H 7.149984 11.630218 8.229009 9.037237 9.019674 41 H 4.964121 9.353774 5.950231 6.595797 6.614325 42 H 4.915194 6.231101 2.319000 3.301506 4.064215 43 H 3.896490 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929329 6.025307 0.000000 10 N 15.551498 14.356898 13.522655 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516457 12 C 1.320126 2.205802 1.345761 6.786723 14.303351 13 C 3.592297 2.430310 1.440389 4.667907 12.103734 14 C 4.337844 3.386831 2.477406 3.778010 11.369505 15 C 4.484951 3.304165 2.947598 4.639546 12.053986 16 C 4.470682 3.855124 3.565057 5.563300 12.892790 17 C 5.183196 4.477015 4.553467 6.595853 13.670315 18 C 5.880343 4.692808 5.039059 6.838386 13.650737 19 C 5.869879 4.233081 4.612011 6.140413 12.897851 20 C 5.192198 3.495021 3.581945 5.041730 12.115814 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440688 7.954818 6.795587 2.303909 7.769470 24 C 8.856844 8.010772 6.990413 1.335829 6.853888 25 C 10.279972 9.321069 8.355246 2.435633 5.383617 26 C 11.269795 10.483337 9.437158 3.713668 4.829004 27 C 12.590106 11.707274 10.705881 4.855388 3.506361 28 C 13.001993 11.894173 11.008789 5.056402 2.591694 29 C 12.161586 10.889680 10.103468 4.214293 3.507998 30 C 10.792312 9.567187 8.752189 2.829926 4.828909 31 C 14.406513 13.246619 12.391551 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573985 13.991209 34 H 4.291986 4.220801 3.696803 5.770758 13.118157 35 H 6.711779 5.591356 6.048737 7.763093 14.319457 36 H 6.271077 4.752662 4.175272 2.554825 9.726329 37 H 9.155214 8.850607 7.639330 3.340612 7.706686 38 H 11.112713 10.540586 9.409501 4.073007 5.627612 39 H 13.384520 12.610523 11.561267 5.818396 3.488867 40 H 12.663839 11.238478 10.557798 4.853406 3.490798 41 H 10.203343 8.824293 8.115019 2.468970 5.647608 42 H 4.204853 2.496856 2.051497 4.771778 11.977929 43 H 3.976944 3.229458 2.076828 4.558862 11.818889 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344735 3.973158 3.596003 2.563570 1.398167 17 C 4.845683 4.977284 4.736175 3.831991 2.395750 18 C 5.237581 5.728984 5.113321 4.359612 2.798073 19 C 5.075627 5.575957 4.447022 3.867067 2.435271 20 C 4.529587 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825066 5.510217 3.564092 2.565697 3.609125 23 C 8.803740 7.155577 5.615328 4.720236 5.829929 24 C 9.012401 7.591639 5.669801 4.785901 5.750678 25 C 10.377494 9.017234 6.990702 6.156732 7.027682 26 C 11.481345 9.980403 8.107604 7.287126 8.231583 27 C 12.749035 11.304266 9.344441 8.548165 9.429200 28 C 13.017461 11.747240 9.604989 8.834261 9.585804 29 C 12.061743 10.948363 8.689273 7.934577 8.580562 30 C 10.717790 9.578397 7.347671 6.561148 7.249822 31 C 14.391940 13.155537 10.978045 10.229298 10.940312 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495544 3.750863 3.838001 2.795637 2.181880 35 H 6.026128 6.686832 6.188926 5.445016 3.883761 36 H 5.947975 5.246298 2.895054 2.195119 2.667064 37 H 9.627050 7.870239 6.525519 5.665560 6.792375 38 H 11.451126 9.812774 8.150116 7.331383 8.366537 39 H 13.614286 12.086447 10.224057 9.433935 10.358447 40 H 12.455968 11.492159 9.143870 8.431391 8.956571 41 H 10.017149 9.040453 6.715106 5.953648 6.519444 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541371 4.670019 4.969600 4.268684 2.993036 22 C 4.481460 5.647093 6.067357 5.479539 4.284595 23 C 6.415127 7.602562 8.202277 7.778004 6.647909 24 C 6.527359 7.605170 7.972867 7.379802 6.293844 25 C 7.833031 8.820710 9.069362 8.415768 7.410306 26 C 8.945505 9.968912 10.312541 9.731082 8.717371 27 C 10.172284 11.132146 11.385256 10.759621 9.804036 28 C 10.416558 11.275395 11.357632 10.636012 9.763150 29 C 9.485409 10.280710 10.247317 9.451904 8.621115 30 C 8.160716 9.013752 9.047714 8.270402 7.369640 31 C 11.776430 12.586938 12.608366 11.867122 11.047793 32 H 5.000561 5.242009 5.486610 5.394496 5.087171 33 H 4.300764 5.449142 6.348508 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849404 4.837374 3.896540 2.686669 37 H 7.272512 8.466183 9.145160 8.792225 7.676631 38 H 8.983723 10.075554 10.557796 10.066854 9.009467 39 H 11.049087 12.032690 12.346985 11.765495 10.798835 40 H 9.907607 10.605628 10.431881 9.570213 8.831500 41 H 7.503990 8.289225 8.208415 7.354853 6.493240 42 H 4.066162 5.018122 5.097426 4.181102 2.926801 43 H 4.458998 5.692745 6.155122 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726649 3.019099 2.506586 1.400873 27 C 7.218997 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329535 5.216952 4.262233 2.791924 29 C 6.472040 5.549029 4.971950 3.755124 2.420680 30 C 5.105841 4.165288 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842312 10.005825 11.351616 33 H 4.647158 5.271562 6.603280 7.213132 8.658102 34 H 3.873561 4.588300 6.223336 6.566670 7.935348 35 H 6.005839 7.061412 9.143258 8.881434 9.916272 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202556 4.841419 2.712797 2.746678 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954633 6.192112 5.917925 4.623381 3.405000 41 H 4.477437 3.778542 4.072690 2.667574 2.149547 42 H 2.693317 3.888083 6.087810 5.899807 7.096053 43 H 2.770719 3.486270 5.205690 5.384649 6.699873 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487119 13.738613 13.958707 12.959221 11.629330 33 H 9.506996 10.858702 11.417694 10.729378 9.360745 34 H 8.931419 10.213099 10.598286 9.781508 8.437789 35 H 11.154269 12.180967 12.101127 10.975348 9.830810 36 H 6.252444 7.325325 7.314282 6.223411 4.923613 37 H 2.884833 4.218143 5.266987 5.308237 4.319973 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300032 9.451087 9.560139 8.541034 7.253108 43 H 7.708950 8.959687 9.316912 8.507565 7.182067 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836396 4.164470 0.000000 34 H 11.984573 5.223723 3.852473 0.000000 35 H 13.308245 6.126481 7.329374 4.260448 0.000000 36 H 8.632011 6.781995 5.425806 4.510810 5.821530 37 H 6.598423 10.681204 7.211786 6.970728 10.070347 38 H 4.576424 12.486608 9.235754 8.839555 11.427246 39 H 2.672291 14.623034 11.574803 11.020948 13.143159 40 H 2.674147 13.303374 11.360112 10.304226 11.102497 41 H 4.593617 10.882888 8.934948 7.896136 8.979048 42 H 10.883982 4.586868 3.829267 4.541592 6.136187 43 H 10.691774 5.131900 2.758222 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607659 2.210947 0.000000 39 H 8.326283 4.658932 2.450558 0.000000 40 H 6.548044 6.333964 4.960918 4.306063 0.000000 41 H 4.115063 4.805247 4.303163 4.959302 2.478216 42 H 2.668476 7.061660 8.473469 10.384600 8.879143 43 H 3.314865 6.033468 7.671601 9.781995 9.039481 41 42 43 41 H 0.000000 42 H 6.513067 0.000000 43 H 6.669565 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167520 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474844258 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000047 -0.000026 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3462 1164. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3195 994. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 6 cycles NFock= 6 Conv=0.87D-09 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000170 0.000000106 0.000000164 2 9 -0.000001550 -0.000000422 0.000000703 3 9 -0.000000490 -0.000000182 -0.000000405 4 8 -0.000000579 -0.000000137 -0.000000019 5 1 -0.000000581 -0.000000165 0.000000268 6 7 -0.000001514 -0.000000535 -0.000000735 7 7 -0.000001232 -0.000000446 -0.000000789 8 7 -0.000000955 -0.000000336 -0.000000717 9 7 0.000000528 0.000000193 0.000000041 10 7 0.000002568 0.000000835 0.000000513 11 6 -0.000001529 -0.000000572 -0.000000807 12 6 -0.000001172 -0.000000399 -0.000000624 13 6 -0.000000574 -0.000000232 -0.000000617 14 6 -0.000000527 -0.000000190 -0.000000208 15 6 -0.000000772 -0.000000226 0.000000002 16 6 -0.000001011 -0.000000305 0.000000317 17 6 -0.000001249 -0.000000318 0.000000455 18 6 -0.000001227 -0.000000283 0.000000343 19 6 -0.000000980 -0.000000394 0.000000040 20 6 -0.000000826 -0.000000249 -0.000000206 21 6 -0.000000121 -0.000000038 -0.000000084 22 6 0.000000197 0.000000043 -0.000000024 23 6 0.000000630 0.000000189 0.000000288 24 6 0.000000765 0.000000261 0.000000209 25 6 0.000001157 0.000000385 0.000000293 26 6 0.000001434 0.000000464 0.000000427 27 6 0.000001796 0.000000614 0.000000474 28 6 0.000001884 0.000000617 0.000000420 29 6 0.000001613 0.000000509 0.000000273 30 6 0.000001252 0.000000425 0.000000198 31 6 0.000002286 0.000000721 0.000000405 32 1 -0.000001795 -0.000000635 -0.000000911 33 1 -0.000001020 -0.000000361 -0.000000529 34 1 -0.000001071 -0.000000289 0.000000394 35 1 -0.000001414 -0.000000398 0.000000483 36 1 -0.000000054 -0.000000059 -0.000000229 37 1 0.000000776 0.000000258 0.000000423 38 1 0.000001370 0.000000455 0.000000460 39 1 0.000002015 0.000000665 0.000000560 40 1 0.000001694 0.000000534 0.000000193 41 1 0.000001042 0.000000325 0.000000097 42 1 -0.000000524 -0.000000238 -0.000000793 43 1 -0.000000410 -0.000000188 -0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002568 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000013 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= 2.64D-11 DEPred=-1.29D-11 R=-2.04D+00 Trust test=-2.04D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.09218527D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 -0.00000 0.00000 -0.00000 -0.00000 2.25318 A8 1.95705 -0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 -0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 -0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 -0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12912 0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 -0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 -0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 -0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 -0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00000 -0.00000 3.13751 D5 -2.86446 -0.00000 0.00000 -0.00000 -0.00000 -2.86446 D6 -0.76025 -0.00000 0.00000 -0.00000 -0.00000 -0.76025 D7 1.31340 0.00000 0.00000 0.00000 0.00000 1.31340 D8 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0.00000 0.00000 0.00000 0.00912 D27 -3.08017 0.00000 0.00000 0.00000 0.00000 -3.08017 D28 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D29 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D30 1.14861 -0.00000 0.00000 -0.00000 -0.00000 1.14861 D31 -0.97064 -0.00000 0.00000 -0.00000 -0.00000 -0.97064 D32 -3.01505 -0.00000 0.00000 -0.00000 -0.00000 -3.01505 D33 -3.04476 -0.00000 0.00000 -0.00000 -0.00000 -3.04476 D34 1.11917 0.00000 0.00000 -0.00000 -0.00000 1.11917 D35 -0.92523 -0.00000 0.00000 -0.00000 -0.00000 -0.92523 D36 -0.95396 0.00000 0.00000 -0.00000 -0.00000 -0.95396 D37 -3.07321 0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16557 -0.00000 0.00000 -0.00000 -0.00000 1.16557 D39 -0.04179 -0.00000 0.00000 -0.00000 -0.00000 -0.04179 D40 -3.12766 0.00000 0.00000 -0.00000 -0.00000 -3.12766 D41 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17969 0.00000 0.00000 -0.00000 -0.00000 -2.17969 D44 1.01763 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0.00000 -3.13896 D63 -3.10807 -0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08496 -0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 0.00000 0.00000 -0.00000 -0.00000 0.08437 D66 -3.00578 0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 0.00000 0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 -0.00000 -0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00000 -0.00000 0.08270 D72 -3.11815 0.00000 0.00000 -0.00000 -0.00000 -3.11815 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 -0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13213 -0.00000 0.00000 0.00000 0.00000 -3.13212 D78 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D79 -3.09284 0.00000 0.00000 0.00002 0.00002 -3.09282 D80 0.04957 0.00000 0.00000 0.00002 0.00002 0.04958 D81 0.05903 0.00000 0.00000 0.00002 0.00002 0.05905 D82 -3.08175 0.00000 0.00000 0.00002 0.00002 -3.08173 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.415018D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200606 5.357296 7.722657 2 9 0 -0.349919 7.417950 1.469613 3 9 0 2.952302 10.149495 4.814115 4 8 0 2.729743 5.925647 5.047759 5 1 0 1.785133 5.732434 4.980046 6 7 0 5.158139 6.088282 1.631980 7 7 0 4.906018 8.150115 2.525587 8 7 0 4.745844 7.199221 3.471110 9 7 0 1.882676 7.727844 8.746253 10 7 0 -0.105232 9.146649 15.942547 11 6 0 5.151699 7.433664 1.444590 12 6 0 4.894491 5.980069 2.920977 13 6 0 4.414075 7.549001 4.828425 14 6 0 2.914220 7.317102 5.135081 15 6 0 2.014236 8.094530 4.123090 16 6 0 1.193725 7.391111 3.236053 17 6 0 0.433831 8.105581 2.322587 18 6 0 0.417228 9.501104 2.306409 19 6 0 1.256598 10.199062 3.160036 20 6 0 2.045121 9.486322 4.023920 21 6 0 2.562534 7.842268 6.470885 22 6 0 2.206054 7.121808 7.593365 23 6 0 1.769413 5.504773 9.340495 24 6 0 1.643082 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070101 6.427766 12.128685 27 6 0 0.716147 6.893109 13.384918 28 6 0 0.558537 8.268833 13.596118 29 6 0 0.758855 9.171484 12.542726 30 6 0 1.112059 8.695795 11.291387 31 6 0 0.192529 8.752923 14.890560 32 1 0 5.339632 7.900383 0.486928 33 1 0 4.803694 5.067493 3.491976 34 1 0 1.168352 6.308364 3.198596 35 1 0 -0.298583 9.996205 1.649611 36 1 0 2.576520 8.920320 6.595971 37 1 0 1.619098 4.621715 9.947162 38 1 0 1.191609 5.359519 11.987061 39 1 0 0.562554 6.197426 14.202335 40 1 0 0.636450 10.235970 12.710063 41 1 0 1.268403 9.385569 10.469749 42 1 0 4.668005 8.597186 4.970535 43 1 0 4.998705 6.932086 5.515105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060597 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799154 4.441008 4.571678 0.966543 0.000000 6 N 6.810117 5.668605 5.611163 4.194175 4.765852 7 N 6.490657 5.410732 3.612739 4.005719 4.648599 8 N 5.286452 5.479109 3.704669 2.858754 3.632377 9 N 2.601601 7.617743 4.740274 4.200511 4.263272 10 N 9.340379 14.577863 11.584309 11.709327 11.636441 11 C 7.241159 5.501697 4.854563 4.595956 5.169855 12 C 5.540848 5.628302 4.973950 3.035177 3.737539 13 C 4.252011 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617725 2.362279 2.463943 2.523165 16 C 5.027905 2.346032 3.632018 2.790917 2.478404 17 C 6.311523 1.347095 4.089987 4.177307 3.810503 18 C 7.048923 2.372398 3.624307 5.064249 4.818959 19 C 6.719476 3.629464 2.369356 4.898543 4.852066 20 C 5.545600 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803029 2.867072 2.393048 2.697842 22 C 1.769251 6.642366 4.177081 2.860972 2.989476 23 C 1.680796 8.372729 6.592479 4.418930 4.366416 24 C 2.560246 8.511941 6.059133 4.890757 4.877706 25 C 3.989369 9.735117 7.067090 6.350120 6.313192 26 C 4.673011 10.798738 8.420029 7.290133 7.217880 27 C 6.051739 11.974408 9.437325 8.631267 8.551712 28 C 6.758031 12.190218 9.294653 9.125738 9.065018 29 C 6.313457 11.265793 8.093154 8.402046 8.371047 30 C 5.006630 10.011868 6.888744 7.019509 7.004824 31 C 8.181777 13.498082 10.540470 10.550434 10.482271 32 H 8.287132 5.793911 5.429770 5.613581 6.125568 33 H 4.975813 6.014509 5.567984 2.730964 3.430483 34 H 4.736794 2.554546 4.532843 2.450270 1.971213 35 H 8.040355 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091035 2.197065 3.374685 3.660618 37 H 2.414053 9.141378 7.660414 5.190175 5.092495 38 H 4.382148 10.827288 8.803128 7.130236 7.041988 39 H 6.736116 12.823591 10.462715 9.411526 9.314586 40 H 7.149983 11.630214 8.229012 9.037237 9.019671 41 H 4.964121 9.353765 5.950235 6.595797 6.614320 42 H 4.915193 6.231100 2.319001 3.301506 4.064215 43 H 3.896487 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929328 6.025305 0.000000 10 N 15.551496 14.356898 13.522653 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205802 1.345761 6.786722 14.303348 13 C 3.592297 2.430310 1.440389 4.667905 12.103732 14 C 4.337844 3.386831 2.477406 3.778009 11.369506 15 C 4.484951 3.304165 2.947599 4.639548 12.053989 16 C 4.470682 3.855122 3.565056 5.563304 12.892796 17 C 5.183196 4.477013 4.553466 6.595857 13.670323 18 C 5.880344 4.692808 5.039059 6.838390 13.650746 19 C 5.869880 4.233081 4.612012 6.140416 12.897858 20 C 5.192200 3.495022 3.581946 5.041732 12.115819 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732095 5.833489 4.842469 1.342015 8.896677 23 C 8.440684 7.954816 6.795584 2.303909 7.769469 24 C 8.856841 8.010771 6.990411 1.335829 6.853888 25 C 10.279969 9.321068 8.355244 2.435634 5.383617 26 C 11.269788 10.483331 9.437151 3.713668 4.829004 27 C 12.590100 11.707269 10.705875 4.855388 3.506361 28 C 13.001990 11.894172 11.008787 5.056402 2.591694 29 C 12.161588 10.889684 10.103470 4.214294 3.507998 30 C 10.792314 9.567190 8.752191 2.829927 4.828909 31 C 14.406511 13.246618 12.391549 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573983 13.991204 34 H 4.291984 4.220798 3.696801 5.770762 13.118162 35 H 6.711779 5.591355 6.048737 7.763098 14.319468 36 H 6.271077 4.752663 4.175273 2.554825 9.726330 37 H 9.155211 8.850606 7.639327 3.340612 7.706684 38 H 11.112703 10.540576 9.409490 4.073006 5.627612 39 H 13.384511 12.610516 11.561258 5.818396 3.488867 40 H 12.663843 11.238485 10.557803 4.853407 3.490797 41 H 10.203348 8.824301 8.115026 2.468971 5.647608 42 H 4.204853 2.496857 2.051497 4.771777 11.977928 43 H 3.976944 3.229458 2.076828 4.558858 11.818884 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769866 2.560141 1.561567 0.000000 16 C 4.344734 3.973157 3.596002 2.563570 1.398167 17 C 4.845682 4.977284 4.736174 3.831991 2.395750 18 C 5.237581 5.728984 5.113321 4.359612 2.798074 19 C 5.075628 5.575958 4.447022 3.867067 2.435271 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510215 3.564091 2.565697 3.609126 23 C 8.803737 7.155574 5.615325 4.720236 5.829930 24 C 9.012399 7.591636 5.669798 4.785901 5.750680 25 C 10.377492 9.017231 6.990700 6.156732 7.027684 26 C 11.481340 9.980395 8.107597 7.287125 8.231588 27 C 12.749030 11.304259 9.344434 8.548164 9.429205 28 C 13.017460 11.747237 9.604987 8.834262 9.585807 29 C 12.061746 10.948364 8.689276 7.934578 8.580564 30 C 10.717792 9.578399 7.347674 6.561149 7.249822 31 C 14.391939 13.155534 10.978043 10.229299 10.940315 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164413 34 H 4.495541 3.750861 3.838000 2.795637 2.181880 35 H 6.026128 6.686832 6.188926 5.445016 3.883761 36 H 5.947976 5.246298 2.895054 2.195119 2.667064 37 H 9.627048 7.870235 6.525516 5.665560 6.792377 38 H 11.451117 9.812762 8.150104 7.331381 8.366543 39 H 13.614279 12.086437 10.224048 9.433933 10.358453 40 H 12.455973 11.492163 9.143876 8.431392 8.956571 41 H 10.017156 9.040459 6.715115 5.953650 6.519442 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541372 4.670020 4.969601 4.268685 2.993036 22 C 4.481462 5.647095 6.067359 5.479540 4.284596 23 C 6.415130 7.602566 8.202281 7.778007 6.647910 24 C 6.527363 7.605175 7.972872 7.379805 6.293846 25 C 7.833036 8.820717 9.069368 8.415772 7.410309 26 C 8.945514 9.968925 10.312553 9.731090 8.717376 27 C 10.172294 11.132159 11.385269 10.759629 9.804040 28 C 10.416564 11.275403 11.357640 10.636017 9.763154 29 C 9.485410 10.280712 10.247318 9.451906 8.621116 30 C 8.160715 9.013752 9.047715 8.270403 7.369641 31 C 11.776436 12.586946 12.608374 11.867128 11.047797 32 H 5.000560 5.242007 5.486610 5.394498 5.087173 33 H 4.300764 5.449142 6.348508 6.247005 5.236291 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896540 2.686669 37 H 7.272515 8.466187 9.145164 8.792228 7.676632 38 H 8.983736 10.075572 10.557813 10.066865 9.009472 39 H 11.049099 12.032707 12.347002 11.765506 10.798841 40 H 9.907605 10.605625 10.431879 9.570212 8.831500 41 H 7.503985 8.289217 8.208408 7.354849 6.493238 42 H 4.066161 5.018120 5.097425 4.181102 2.926801 43 H 4.458997 5.692745 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470535 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805572 9.842310 10.005824 11.351615 33 H 4.647158 5.271559 6.603276 7.213128 8.658098 34 H 3.873562 4.588302 6.223340 6.566674 7.935353 35 H 6.005840 7.061415 9.143263 8.881439 9.916280 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202554 4.841418 2.712797 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477439 3.778543 4.072690 2.667574 2.149547 42 H 2.693317 3.888082 6.087808 5.899805 7.096051 43 H 2.770718 3.486268 5.205686 5.384645 6.699869 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487114 13.738609 13.958707 12.959224 11.629334 33 H 9.506987 10.858694 11.417689 10.729378 9.360746 34 H 8.931428 10.213109 10.598292 9.781509 8.437788 35 H 11.154284 12.180982 12.101136 10.975349 9.830810 36 H 6.252443 7.325324 7.314283 6.223413 4.923615 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300024 9.451080 9.560137 8.541038 7.253112 43 H 7.708937 8.959676 9.316908 8.507567 7.182070 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836392 4.164470 0.000000 34 H 11.984579 5.223720 3.852472 0.000000 35 H 13.308256 6.126481 7.329375 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821531 37 H 6.598421 10.681202 7.211782 6.970732 10.070352 38 H 4.576424 12.486599 9.235741 8.839569 11.427266 39 H 2.672291 14.623028 11.574792 11.020961 13.143179 40 H 2.674147 13.303380 11.360115 10.304224 11.102494 41 H 4.593617 10.882895 8.934953 7.896130 8.979040 42 H 10.883980 4.586868 3.829267 4.541591 6.136186 43 H 10.691770 5.131900 2.758222 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607657 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548047 6.333962 4.960918 4.306063 0.000000 41 H 4.115067 4.805245 4.303163 4.959302 2.478216 42 H 2.668477 7.061658 8.473456 10.384589 8.879152 43 H 3.314865 6.033464 7.671582 9.781980 9.039488 41 42 43 41 H 0.000000 42 H 6.513078 0.000000 43 H 6.669575 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167521 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474363970 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000018 0.000010 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2126. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 941 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2126. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2439 2008. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 3 cycles NFock= 3 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 0.000000138 0.000000093 0.000000328 2 9 -0.000001552 -0.000000431 0.000000687 3 9 -0.000000500 -0.000000138 -0.000000396 4 8 -0.000000607 -0.000000162 -0.000000014 5 1 -0.000000556 -0.000000166 0.000000261 6 7 -0.000001529 -0.000000489 -0.000000665 7 7 -0.000001206 -0.000000386 -0.000000829 8 7 -0.000000983 -0.000000388 -0.000000662 9 7 0.000000511 -0.000000036 0.000000108 10 7 0.000002575 0.000000828 0.000000488 11 6 -0.000001534 -0.000000622 -0.000000843 12 6 -0.000001149 -0.000000438 -0.000000686 13 6 -0.000000565 -0.000000213 -0.000000582 14 6 -0.000000598 -0.000000139 -0.000000065 15 6 -0.000000696 -0.000000419 0.000000045 16 6 -0.000001008 -0.000000242 0.000000300 17 6 -0.000001296 -0.000000508 0.000000470 18 6 -0.000001477 -0.000000760 0.000000106 19 6 -0.000000932 0.000000734 0.000000059 20 6 -0.000000607 -0.000000704 0.000000004 21 6 -0.000000165 -0.000000095 0.000000024 22 6 0.000000211 0.000000153 -0.000000070 23 6 0.000000664 0.000000236 0.000000156 24 6 0.000000811 0.000000410 0.000000076 25 6 0.000001158 0.000000347 0.000000261 26 6 0.000001439 0.000000497 0.000000362 27 6 0.000001804 0.000000521 0.000000436 28 6 0.000001897 0.000000607 0.000000367 29 6 0.000001642 0.000000547 0.000000196 30 6 0.000001265 0.000000376 0.000000196 31 6 0.000002247 0.000000768 0.000000547 32 1 -0.000001797 -0.000000625 -0.000000907 33 1 -0.000001020 -0.000000348 -0.000000532 34 1 -0.000001073 -0.000000272 0.000000384 35 1 -0.000001422 -0.000000330 0.000000455 36 1 -0.000000048 -0.000000132 -0.000000247 37 1 0.000000790 0.000000334 0.000000364 38 1 0.000001347 0.000000489 0.000000480 39 1 0.000001996 0.000000664 0.000000579 40 1 0.000001702 0.000000545 0.000000212 41 1 0.000001052 0.000000321 0.000000121 42 1 -0.000000520 -0.000000247 -0.000000803 43 1 -0.000000408 -0.000000180 -0.000000769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002575 RMS 0.000000800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000593 RMS 0.000000075 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= 3.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-4.21458274D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 -0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 -0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 -0.00000 -0.00000 2.06590 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 -0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00001 0.00001 3.13752 D5 -2.86446 0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 -0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 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0.00000 -0.00007 -0.00007 0.05897 D82 -3.08173 -0.00000 0.00000 -0.00007 -0.00007 -3.08181 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00001 -0.00001 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13516 D87 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00001 0.00001 3.13673 D94 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.101706D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200634 5.357296 7.722663 2 9 0 -0.349932 7.417915 1.469634 3 9 0 2.952285 10.149494 4.814111 4 8 0 2.729765 5.925646 5.047764 5 1 0 1.785156 5.732424 4.980054 6 7 0 5.158141 6.088302 1.631971 7 7 0 4.906009 8.150134 2.525580 8 7 0 4.745846 7.199238 3.471104 9 7 0 1.882684 7.727843 8.746254 10 7 0 -0.105250 9.146655 15.942538 11 6 0 5.151691 7.433684 1.444582 12 6 0 4.894500 5.980088 2.920969 13 6 0 4.414080 7.549016 4.828420 14 6 0 2.914229 7.317103 5.135083 15 6 0 2.014234 8.094521 4.123095 16 6 0 1.193723 7.391093 3.236065 17 6 0 0.433818 8.105554 2.322601 18 6 0 0.417204 9.501077 2.306419 19 6 0 1.256573 10.199046 3.160039 20 6 0 2.045106 9.486312 4.023921 21 6 0 2.562543 7.842268 6.470887 22 6 0 2.206069 7.121807 7.593368 23 6 0 1.769435 5.504772 9.340498 24 6 0 1.643092 6.851459 9.725532 25 6 0 1.270723 7.321067 11.068396 26 6 0 1.070023 6.427762 12.128666 27 6 0 0.716063 6.893106 13.384897 28 6 0 0.558530 8.268837 13.596113 29 6 0 0.758929 9.171492 12.542740 30 6 0 1.112137 8.695801 11.291403 31 6 0 0.192516 8.752928 14.890553 32 1 0 5.339616 7.900405 0.486918 33 1 0 4.803712 5.067510 3.491968 34 1 0 1.168357 6.308345 3.198610 35 1 0 -0.298613 9.996170 1.649622 36 1 0 2.576522 8.920320 6.595972 37 1 0 1.619131 4.621713 9.947167 38 1 0 1.191465 5.359509 11.987028 39 1 0 0.562406 6.197419 14.202298 40 1 0 0.636583 10.235983 12.710090 41 1 0 1.268543 9.385578 10.469780 42 1 0 4.668001 8.597203 4.970528 43 1 0 4.998720 6.932106 5.515097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060588 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951204 4.236154 0.000000 5 H 2.799151 4.441005 4.571678 0.966543 0.000000 6 N 6.810121 5.668606 5.611159 4.194176 4.765851 7 N 6.490660 5.410738 3.612735 4.005720 4.648600 8 N 5.286456 5.479111 3.704665 2.858755 3.632376 9 N 2.601600 7.617731 4.740273 4.200510 4.263270 10 N 9.340380 14.577839 11.584304 11.709326 11.636438 11 C 7.241162 5.501703 4.854559 4.595958 5.169855 12 C 5.540853 5.628302 4.973946 3.035177 3.737537 13 C 4.252014 5.830475 2.983209 2.349544 3.199100 14 C 3.323497 4.909219 2.850774 1.406344 1.951934 15 C 4.525929 3.617724 2.362279 2.463943 2.523164 16 C 5.027899 2.346032 3.632018 2.790917 2.478402 17 C 6.311516 1.347095 4.089987 4.177306 3.810501 18 C 7.048918 2.372398 3.624307 5.064249 4.818958 19 C 6.719474 3.629465 2.369356 4.898545 4.852068 20 C 5.545598 4.066799 1.373748 3.767672 3.882453 21 C 2.805888 5.803027 2.867072 2.393048 2.697843 22 C 1.769250 6.642359 4.177080 2.860971 2.989475 23 C 1.680796 8.372714 6.592478 4.418929 4.366412 24 C 2.560247 8.511925 6.059132 4.890757 4.877703 25 C 3.989369 9.735098 7.067088 6.350119 6.313188 26 C 4.673012 10.798686 8.420030 7.290132 7.217864 27 C 6.051740 11.974358 9.437326 8.631266 8.551697 28 C 6.758032 12.190196 9.294649 9.125737 9.065014 29 C 6.313458 11.265801 8.093145 8.402046 8.371055 30 C 5.006631 10.011883 6.888736 7.019509 7.004834 31 C 8.181779 13.498058 10.540465 10.550433 10.482268 32 H 8.287135 5.793918 5.429765 5.613583 6.125569 33 H 4.975819 6.014506 5.567981 2.730962 3.430479 34 H 4.736786 2.554546 4.532844 2.450270 1.971210 35 H 8.040349 2.585039 4.539365 6.106358 5.797707 36 H 3.755778 6.091034 2.197065 3.374685 3.660619 37 H 2.414051 9.141363 7.660413 5.190173 5.092490 38 H 4.382150 10.827212 8.803135 7.130235 7.041961 39 H 6.736117 12.823521 10.462718 9.411524 9.314565 40 H 7.149984 11.630244 8.229000 9.037237 9.019686 41 H 4.964121 9.353811 5.950222 6.595798 6.614342 42 H 4.915196 6.231102 2.318999 3.301506 4.064215 43 H 3.896494 6.723828 3.876966 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929330 6.025308 0.000000 10 N 15.551500 14.356899 13.522657 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005458 15.516457 12 C 1.320126 2.205803 1.345761 6.786724 14.303353 13 C 3.592297 2.430310 1.440389 4.667908 12.103736 14 C 4.337843 3.386832 2.477406 3.778009 11.369504 15 C 4.484949 3.304166 2.947598 4.639543 12.053980 16 C 4.470682 3.855127 3.565057 5.563296 12.892781 17 C 5.183195 4.477017 4.553466 6.595847 13.670303 18 C 5.880340 4.692808 5.039057 6.838382 13.650726 19 C 5.869876 4.233080 4.612010 6.140412 12.897843 20 C 5.192195 3.495020 3.581943 5.041728 12.115809 21 C 5.764428 4.599137 3.765501 2.377519 9.926265 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440689 7.954819 6.795589 2.303909 7.769472 24 C 8.856846 8.010774 6.990416 1.335829 6.853889 25 C 10.279974 9.321071 8.355249 2.435633 5.383617 26 C 11.269807 10.483349 9.437173 3.713669 4.829004 27 C 12.590116 11.707285 10.705894 4.855388 3.506361 28 C 13.001995 11.894174 11.008791 5.056401 2.591694 29 C 12.161579 10.889671 10.103459 4.214292 3.507998 30 C 10.792304 9.567177 8.752178 2.829924 4.828909 31 C 14.406515 13.246620 12.391553 6.454446 1.162050 32 H 2.151231 2.099171 3.122428 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573986 13.991213 34 H 4.291987 4.220805 3.696805 5.770753 13.118148 35 H 6.711774 5.591354 6.048735 7.763089 14.319446 36 H 6.271075 4.752661 4.175271 2.554824 9.726327 37 H 9.155215 8.850608 7.639331 3.340612 7.706690 38 H 11.112734 10.540608 9.409527 4.073009 5.627611 39 H 13.384536 12.610540 11.561286 5.818397 3.488867 40 H 12.663825 11.238461 10.557781 4.853404 3.490798 41 H 10.203326 8.824273 8.114998 2.468967 5.647608 42 H 4.204853 2.496856 2.051497 4.771780 11.977931 43 H 3.976945 3.229458 2.076828 4.558865 11.818895 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257511 1.548347 0.000000 15 C 4.177891 3.769863 2.560141 1.561567 0.000000 16 C 4.344737 3.973156 3.596003 2.563569 1.398167 17 C 4.845684 4.977282 4.736174 3.831990 2.395749 18 C 5.237579 5.728980 5.113320 4.359612 2.798073 19 C 5.075624 5.575955 4.447022 3.867068 2.435272 20 C 4.529585 4.650716 3.164233 2.587571 1.395662 21 C 5.668718 4.637634 2.492365 1.477787 2.424129 22 C 6.825066 5.510217 3.564093 2.565696 3.609123 23 C 8.803741 7.155579 5.615331 4.720235 5.829925 24 C 9.012402 7.591642 5.669803 4.785900 5.750674 25 C 10.377495 9.017237 6.990706 6.156731 7.027677 26 C 11.481356 9.980416 8.107621 7.287127 8.231572 27 C 12.749044 11.304279 9.344455 8.548166 9.429189 28 C 13.017462 11.747243 9.604991 8.834260 9.585799 29 C 12.061735 10.948355 8.689263 7.934574 8.580564 30 C 10.717781 9.578389 7.347659 6.561145 7.249825 31 C 14.391941 13.155540 10.978048 10.229297 10.940306 32 H 1.081787 3.132148 4.452946 5.275242 4.931291 33 H 3.148279 1.080315 2.845310 3.366101 4.164409 34 H 4.495548 3.750863 3.838002 2.795637 2.181880 35 H 6.026125 6.686827 6.188925 5.445016 3.883761 36 H 5.947974 5.246297 2.895053 2.195119 2.667064 37 H 9.627051 7.870240 6.525520 5.665559 6.792371 38 H 11.451147 9.812798 8.150145 7.331387 8.366521 39 H 13.614301 12.086466 10.224079 9.433936 10.358433 40 H 12.455953 11.492145 9.143851 8.431386 8.956577 41 H 10.017132 9.040435 6.715081 5.953643 6.519455 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104153 2.765267 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432952 1.395715 0.000000 19 C 2.809685 2.400195 1.385774 0.000000 20 C 2.394894 2.719785 2.366452 1.369695 0.000000 21 C 3.541370 4.670018 4.969600 4.268685 2.993036 22 C 4.481456 5.647089 6.067354 5.479538 4.284594 23 C 6.415120 7.602554 8.202271 7.778002 6.647906 24 C 6.527352 7.605162 7.972861 7.379799 6.293841 25 C 7.833023 8.820701 9.069354 8.415763 7.410303 26 C 8.945483 9.968884 10.312515 9.731066 8.717362 27 C 10.172263 11.132119 11.385231 10.759605 9.804026 28 C 10.416550 11.275384 11.357622 10.636005 9.763146 29 C 9.485414 10.280718 10.247325 9.451909 8.621116 30 C 8.160723 9.013763 9.047726 8.270410 7.369643 31 C 11.776422 12.586927 12.608356 11.867115 11.047788 32 H 5.000564 5.242010 5.486608 5.394494 5.087169 33 H 4.300761 5.449138 6.348503 6.247002 5.236286 34 H 1.083692 2.130000 3.399084 3.891892 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849404 4.837375 3.896542 2.686670 37 H 7.272505 8.466175 9.145154 8.792223 7.676628 38 H 8.983690 10.075512 10.557758 10.066830 9.009455 39 H 11.049058 12.032652 12.346950 11.765473 10.798822 40 H 9.907622 10.605648 10.431903 9.570226 8.831505 41 H 7.504012 8.289255 8.208445 7.354874 6.493250 42 H 4.066162 5.018121 5.097424 4.181101 2.926799 43 H 4.458998 5.692745 6.155121 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380616 0.000000 23 C 3.785179 2.420313 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803909 3.604220 2.556027 1.470536 0.000000 26 C 6.019876 4.726651 3.019100 2.506587 1.400873 27 C 7.218998 5.984499 4.403887 3.775191 2.420118 28 C 7.413965 6.329535 5.216953 4.262233 2.791924 29 C 6.472037 5.549028 4.971952 3.755124 2.420680 30 C 5.105837 4.165286 3.797464 2.476987 1.401704 31 C 8.794152 7.743634 6.621201 5.691853 4.221568 32 H 6.597226 7.805572 9.842313 10.005826 11.351617 33 H 4.647158 5.271562 6.603283 7.213135 8.658106 34 H 3.873560 4.588296 6.223329 6.566663 7.935340 35 H 6.005840 7.061410 9.143252 8.881427 9.916265 36 H 1.085374 2.089661 4.455310 3.865957 4.925982 37 H 4.831823 3.483580 1.081864 2.240862 2.943646 38 H 6.202560 4.841422 2.712797 2.746679 2.167458 39 H 8.153575 6.872705 5.057052 4.651568 3.403768 40 H 6.954628 6.192110 5.917927 4.623381 3.405000 41 H 4.477431 3.778539 4.072692 2.667574 2.149547 42 H 2.693317 3.888084 6.087812 5.899810 7.096057 43 H 2.770719 3.486273 5.205695 5.384655 6.699880 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418012 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487129 13.738622 13.958708 12.959212 11.629322 33 H 9.507011 10.858716 11.417698 10.729371 9.360738 34 H 8.931395 10.213077 10.598278 9.781514 8.437796 35 H 11.154240 12.180938 12.101117 10.975359 9.830825 36 H 6.252446 7.325326 7.314281 6.223406 4.923607 37 H 2.884834 4.218144 5.266991 5.308242 4.319977 38 H 1.084423 2.128841 3.384368 3.876482 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300052 9.451104 9.560141 8.541021 7.253093 43 H 7.708976 8.959711 9.316918 8.507552 7.182051 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836400 4.164470 0.000000 34 H 11.984564 5.223727 3.852471 0.000000 35 H 13.308235 6.126478 7.329369 4.260448 0.000000 36 H 8.632009 6.781994 5.425805 4.510810 5.821532 37 H 6.598426 10.681204 7.211788 6.970721 10.070342 38 H 4.576423 12.486626 9.235780 8.839520 11.427201 39 H 2.672291 14.623048 11.574823 11.020918 13.143117 40 H 2.674147 13.303359 11.360099 10.304241 11.102525 41 H 4.593617 10.882872 8.934931 7.896158 8.979086 42 H 10.883984 4.586867 3.829268 4.541593 6.136186 43 H 10.691780 5.131899 2.758224 4.519609 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533997 0.000000 38 H 6.607665 2.210944 0.000000 39 H 8.326286 4.658933 2.450557 0.000000 40 H 6.548036 6.333969 4.960918 4.306063 0.000000 41 H 4.115053 4.805251 4.303163 4.959302 2.478216 42 H 2.668474 7.061661 8.473502 10.384626 8.879119 43 H 3.314864 6.033472 7.671645 9.782030 9.039456 41 42 43 41 H 0.000000 42 H 6.513035 0.000000 43 H 6.669530 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167519 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6477407495 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.000066 -0.000037 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 767 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1951 1834. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000190 0.000000017 0.000000079 2 9 -0.000001486 -0.000000366 0.000000745 3 9 -0.000000597 -0.000000306 -0.000000558 4 8 -0.000000524 -0.000000267 -0.000000021 5 1 -0.000000596 -0.000000129 0.000000254 6 7 -0.000001514 -0.000000540 -0.000000741 7 7 -0.000001202 -0.000000541 -0.000000885 8 7 -0.000000971 -0.000000411 -0.000000647 9 7 0.000000554 0.000000328 -0.000000049 10 7 0.000002583 0.000000838 0.000000514 11 6 -0.000001532 -0.000000390 -0.000000882 12 6 -0.000001166 -0.000000398 -0.000000550 13 6 -0.000000681 -0.000000283 -0.000000641 14 6 -0.000000368 -0.000000098 -0.000000202 15 6 -0.000000794 -0.000000098 -0.000000002 16 6 -0.000001078 -0.000000282 0.000000244 17 6 -0.000001326 -0.000000237 0.000000368 18 6 -0.000001019 -0.000000068 0.000000498 19 6 -0.000001024 -0.000001118 0.000000026 20 6 -0.000000835 0.000000214 -0.000000146 21 6 -0.000000077 -0.000000047 -0.000000394 22 6 0.000000147 0.000000042 0.000000190 23 6 0.000000591 0.000000230 0.000000390 24 6 0.000000675 0.000000085 0.000000441 25 6 0.000001178 0.000000425 0.000000286 26 6 0.000001450 0.000000467 0.000000392 27 6 0.000001801 0.000000659 0.000000505 28 6 0.000001910 0.000000612 0.000000368 29 6 0.000001589 0.000000515 0.000000309 30 6 0.000001251 0.000000371 0.000000188 31 6 0.000002249 0.000000724 0.000000424 32 1 -0.000001783 -0.000000638 -0.000000943 33 1 -0.000001031 -0.000000366 -0.000000492 34 1 -0.000001092 -0.000000330 0.000000390 35 1 -0.000001426 -0.000000437 0.000000513 36 1 -0.000000058 0.000000059 -0.000000220 37 1 0.000000764 0.000000208 0.000000461 38 1 0.000001401 0.000000423 0.000000443 39 1 0.000002024 0.000000669 0.000000568 40 1 0.000001681 0.000000528 0.000000197 41 1 0.000001031 0.000000344 0.000000069 42 1 -0.000000488 -0.000000207 -0.000000774 43 1 -0.000000402 -0.000000200 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002583 RMS 0.000000798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000454 RMS 0.000000071 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= 1.96D-11 DEPred=-1.10D-11 R=-1.77D+00 Trust test=-1.77D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-4.72723678D-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: 0.36171 0.63829 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 -0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 0.00000 3.17624 R3 2.54564 -0.00000 -0.00000 0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 -0.00000 0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 -0.00000 0.00000 0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 -0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 -0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92595 -0.00000 -0.00000 0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 -0.00000 -0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 -0.00000 0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 -0.00000 0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 -0.00000 0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 -0.00000 0.00000 2.05106 R33 2.65759 0.00000 -0.00000 0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 -0.00000 0.00000 2.04443 R35 2.77891 -0.00000 -0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 0.00000 2.64727 R37 2.64884 -0.00000 -0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 -0.00000 0.00000 2.04926 R40 2.64701 -0.00000 -0.00000 0.00000 0.00000 2.64701 R41 2.04906 -0.00000 -0.00000 0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 -0.00000 0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 -0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 -0.00000 -0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 A1 1.55442 0.00000 -0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 -0.00000 0.00000 -0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 -0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 -0.00000 -0.00000 0.00000 -0.00000 2.25318 A8 1.95706 0.00000 -0.00000 0.00000 -0.00000 1.95706 A9 2.01031 -0.00000 -0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 -0.00000 0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 -0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 -0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 0.00000 1.87898 A17 1.90907 -0.00000 -0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 -0.00000 0.00000 -0.00000 1.88522 A20 1.91456 -0.00000 -0.00000 0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 -0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00360 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.689226D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200615 5.357296 7.722659 2 9 0 -0.349924 7.417937 1.469621 3 9 0 2.952296 10.149495 4.814114 4 8 0 2.729752 5.925647 5.047761 5 1 0 1.785142 5.732430 4.980048 6 7 0 5.158140 6.088289 1.631977 7 7 0 4.906015 8.150122 2.525585 8 7 0 4.745845 7.199227 3.471108 9 7 0 1.882679 7.727844 8.746253 10 7 0 -0.105238 9.146651 15.942544 11 6 0 5.151697 7.433671 1.444587 12 6 0 4.894494 5.980076 2.920974 13 6 0 4.414077 7.549007 4.828423 14 6 0 2.914224 7.317103 5.135082 15 6 0 2.014235 8.094527 4.123092 16 6 0 1.193724 7.391105 3.236057 17 6 0 0.433826 8.105571 2.322592 18 6 0 0.417219 9.501094 2.306413 19 6 0 1.256588 10.199057 3.160038 20 6 0 2.045115 9.486318 4.023921 21 6 0 2.562537 7.842268 6.470886 22 6 0 2.206059 7.121807 7.593366 23 6 0 1.769420 5.504773 9.340496 24 6 0 1.643085 6.851460 9.725531 25 6 0 1.270721 7.321068 11.068397 26 6 0 1.070073 6.427764 12.128678 27 6 0 0.716117 6.893108 13.384910 28 6 0 0.558534 8.268834 13.596116 29 6 0 0.758883 9.171487 12.542731 30 6 0 1.112088 8.695797 11.291393 31 6 0 0.192525 8.752925 14.890557 32 1 0 5.339627 7.900390 0.486924 33 1 0 4.803700 5.067499 3.491974 34 1 0 1.168354 6.308357 3.198601 35 1 0 -0.298594 9.996192 1.649615 36 1 0 2.576521 8.920320 6.595971 37 1 0 1.619109 4.621715 9.947163 38 1 0 1.191556 5.359515 11.987048 39 1 0 0.562500 6.197423 14.202321 40 1 0 0.636499 10.235975 12.710073 41 1 0 1.268454 9.385572 10.469760 42 1 0 4.668003 8.597193 4.970532 43 1 0 4.998711 6.932094 5.515102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060593 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799153 4.441006 4.571678 0.966543 0.000000 6 N 6.810118 5.668606 5.611162 4.194175 4.765851 7 N 6.490658 5.410734 3.612738 4.005719 4.648599 8 N 5.286453 5.479110 3.704668 2.858754 3.632376 9 N 2.601601 7.617738 4.740273 4.200510 4.263272 10 N 9.340379 14.577854 11.584307 11.709326 11.636441 11 C 7.241160 5.501700 4.854562 4.595957 5.169854 12 C 5.540850 5.628303 4.973949 3.035177 3.737537 13 C 4.252012 5.830474 2.983210 2.349544 3.199100 14 C 3.323497 4.909219 2.850774 1.406344 1.951934 15 C 4.525931 3.617724 2.362279 2.463943 2.523164 16 C 5.027902 2.346032 3.632018 2.790917 2.478402 17 C 6.311520 1.347095 4.089987 4.177307 3.810502 18 C 7.048920 2.372398 3.624307 5.064249 4.818958 19 C 6.719475 3.629465 2.369356 4.898545 4.852067 20 C 5.545599 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803028 2.867072 2.393048 2.697843 22 C 1.769250 6.642363 4.177080 2.860971 2.989477 23 C 1.680796 8.372723 6.592478 4.418930 4.366415 24 C 2.560246 8.511935 6.059132 4.890757 4.877706 25 C 3.989369 9.735110 7.067089 6.350120 6.313191 26 C 4.673011 10.798719 8.420029 7.290132 7.217875 27 C 6.051739 11.974390 9.437325 8.631266 8.551707 28 C 6.758031 12.190209 9.294651 9.125737 9.065017 29 C 6.313457 11.265796 8.093150 8.402046 8.371051 30 C 5.006630 10.011873 6.888740 7.019509 7.004828 31 C 8.181778 13.498073 10.540468 10.550434 10.482271 32 H 8.287133 5.793914 5.429769 5.613581 6.125567 33 H 4.975815 6.014509 5.567983 2.730963 3.430480 34 H 4.736791 2.554546 4.532843 2.450270 1.971211 35 H 8.040352 2.585039 4.539365 6.106358 5.797706 36 H 3.755778 6.091035 2.197065 3.374685 3.660619 37 H 2.414052 9.141372 7.660413 5.190174 5.092494 38 H 4.382148 10.827259 8.803130 7.130235 7.041979 39 H 6.736116 12.823565 10.462716 9.411525 9.314579 40 H 7.149984 11.630225 8.229008 9.037237 9.019678 41 H 4.964121 9.353782 5.950230 6.595798 6.614329 42 H 4.915194 6.231101 2.319000 3.301506 4.064215 43 H 3.896490 6.723827 3.876966 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929329 6.025306 0.000000 10 N 15.551497 14.356898 13.522654 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205802 1.345761 6.786722 14.303349 13 C 3.592297 2.430310 1.440389 4.667906 12.103733 14 C 4.337844 3.386832 2.477406 3.778009 11.369505 15 C 4.484951 3.304166 2.947598 4.639546 12.053986 16 C 4.470682 3.855124 3.565057 5.563301 12.892791 17 C 5.183196 4.477015 4.553466 6.595853 13.670316 18 C 5.880343 4.692809 5.039058 6.838386 13.650738 19 C 5.869880 4.233082 4.612012 6.140414 12.897852 20 C 5.192199 3.495022 3.581945 5.041730 12.115815 21 C 5.764428 4.599137 3.765501 2.377519 9.926266 22 C 6.732095 5.833489 4.842470 1.342015 8.896677 23 C 8.440686 7.954817 6.795586 2.303909 7.769470 24 C 8.856843 8.010772 6.990412 1.335829 6.853889 25 C 10.279970 9.321069 8.355245 2.435633 5.383617 26 C 11.269794 10.483337 9.437159 3.713668 4.829004 27 C 12.590105 11.707275 10.705881 4.855388 3.506362 28 C 13.001991 11.894173 11.008788 5.056402 2.591694 29 C 12.161585 10.889679 10.103466 4.214293 3.507998 30 C 10.792310 9.567186 8.752187 2.829926 4.828909 31 C 14.406512 13.246619 12.391551 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573983 13.991207 34 H 4.291985 4.220801 3.696803 5.770758 13.118157 35 H 6.711778 5.591355 6.048737 7.763094 14.319460 36 H 6.271076 4.752662 4.175272 2.554824 9.726329 37 H 9.155212 8.850606 7.639328 3.340612 7.706686 38 H 11.112714 10.540587 9.409503 4.073007 5.627612 39 H 13.384520 12.610524 11.561268 5.818396 3.488867 40 H 12.663837 11.238477 10.557795 4.853406 3.490798 41 H 10.203340 8.824291 8.115016 2.468970 5.647608 42 H 4.204853 2.496856 2.051497 4.771778 11.977929 43 H 3.976944 3.229458 2.076828 4.558861 11.818888 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344735 3.973157 3.596002 2.563570 1.398167 17 C 4.845683 4.977284 4.736174 3.831991 2.395749 18 C 5.237582 5.728983 5.113321 4.359612 2.798073 19 C 5.075628 5.575958 4.447022 3.867068 2.435272 20 C 4.529588 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492365 1.477787 2.424130 22 C 6.825065 5.510216 3.564092 2.565696 3.609124 23 C 8.803738 7.155575 5.615327 4.720235 5.829928 24 C 9.012400 7.591638 5.669800 4.785900 5.750677 25 C 10.377493 9.017233 6.990702 6.156732 7.027682 26 C 11.481345 9.980402 8.107605 7.287126 8.231582 27 C 12.749035 11.304266 9.344441 8.548165 9.429199 28 C 13.017461 11.747239 9.604988 8.834261 9.585804 29 C 12.061742 10.948360 8.689271 7.934577 8.580564 30 C 10.717788 9.578395 7.347669 6.561148 7.249823 31 C 14.391940 13.155536 10.978045 10.229298 10.940312 32 H 1.081787 3.132148 4.452946 5.275242 4.931291 33 H 3.148279 1.080315 2.845310 3.366102 4.164411 34 H 4.495544 3.750862 3.838001 2.795637 2.181880 35 H 6.026128 6.686831 6.188926 5.445016 3.883761 36 H 5.947976 5.246298 2.895054 2.195119 2.667064 37 H 9.627049 7.870237 6.525518 5.665560 6.792374 38 H 11.451127 9.812775 8.150118 7.331383 8.366534 39 H 13.614287 12.086447 10.224059 9.433934 10.358445 40 H 12.455966 11.492156 9.143867 8.431390 8.956573 41 H 10.017147 9.040450 6.715102 5.953648 6.519447 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104153 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809684 2.400194 1.385773 0.000000 20 C 2.394894 2.719786 2.366452 1.369695 0.000000 21 C 3.541372 4.670019 4.969600 4.268685 2.993036 22 C 4.481460 5.647092 6.067357 5.479539 4.284595 23 C 6.415126 7.602561 8.202277 7.778004 6.647908 24 C 6.527359 7.605170 7.972867 7.379802 6.293843 25 C 7.833031 8.820710 9.069362 8.415768 7.410306 26 C 8.945502 9.968910 10.312538 9.731081 8.717370 27 C 10.172282 11.132144 11.385255 10.759620 9.804035 28 C 10.416559 11.275396 11.357633 10.636013 9.763151 29 C 9.485411 10.280714 10.247320 9.451907 8.621116 30 C 8.160718 9.013756 9.047718 8.270405 7.369642 31 C 11.776431 12.586939 12.608367 11.867123 11.047794 32 H 5.000561 5.242009 5.486610 5.394498 5.087172 33 H 4.300763 5.449141 6.348507 6.247005 5.236289 34 H 1.083692 2.130000 3.399084 3.891891 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896541 2.686669 37 H 7.272511 8.466182 9.145159 8.792226 7.676630 38 H 8.983719 10.075549 10.557792 10.066852 9.009465 39 H 11.049084 12.032686 12.346982 11.765494 10.798834 40 H 9.907611 10.605633 10.431887 9.570217 8.831502 41 H 7.503995 8.289231 8.208421 7.354858 6.493243 42 H 4.066161 5.018121 5.097424 4.181102 2.926800 43 H 4.458998 5.692745 6.155121 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380616 0.000000 23 C 3.785179 2.420313 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470535 0.000000 26 C 6.019874 4.726649 3.019099 2.506586 1.400873 27 C 7.218997 5.984498 4.403886 3.775190 2.420118 28 C 7.413966 6.329535 5.216952 4.262233 2.791924 29 C 6.472040 5.549029 4.971950 3.755124 2.420680 30 C 5.105841 4.165288 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597227 7.805572 9.842311 10.005825 11.351615 33 H 4.647157 5.271560 6.603278 7.213130 8.658101 34 H 3.873562 4.588300 6.223335 6.566670 7.935348 35 H 6.005840 7.061412 9.143258 8.881434 9.916274 36 H 1.085375 2.089661 4.455310 3.865957 4.925983 37 H 4.831824 3.483581 1.081864 2.240861 2.943644 38 H 6.202556 4.841419 2.712797 2.746678 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954633 6.192112 5.917925 4.623381 3.405000 41 H 4.477437 3.778542 4.072691 2.667574 2.149547 42 H 2.693317 3.888083 6.087810 5.899807 7.096053 43 H 2.770718 3.486270 5.205689 5.384648 6.699873 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487119 13.738614 13.958707 12.959220 11.629329 33 H 9.506995 10.858701 11.417692 10.729375 9.360742 34 H 8.931416 10.213097 10.598287 9.781511 8.437791 35 H 11.154267 12.180965 12.101129 10.975353 9.830815 36 H 6.252444 7.325325 7.314282 6.223411 4.923612 37 H 2.884833 4.218142 5.266987 5.308238 4.319974 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300034 9.451088 9.560139 8.541032 7.253105 43 H 7.708951 8.959688 9.316911 8.507561 7.182063 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836394 4.164470 0.000000 34 H 11.984574 5.223723 3.852472 0.000000 35 H 13.308248 6.126481 7.329373 4.260448 0.000000 36 H 8.632011 6.781996 5.425805 4.510811 5.821532 37 H 6.598423 10.681202 7.211783 6.970727 10.070347 38 H 4.576424 12.486608 9.235754 8.839550 11.427241 39 H 2.672291 14.623035 11.574802 11.020945 13.143156 40 H 2.674147 13.303373 11.360109 10.304230 11.102506 41 H 4.593617 10.882887 8.934944 7.896140 8.979056 42 H 10.883982 4.586867 3.829267 4.541592 6.136186 43 H 10.691773 5.131900 2.758223 4.519609 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533997 0.000000 38 H 6.607660 2.210946 0.000000 39 H 8.326284 4.658932 2.450558 0.000000 40 H 6.548044 6.333964 4.960918 4.306063 0.000000 41 H 4.115062 4.805247 4.303163 4.959302 2.478216 42 H 2.668476 7.061659 8.473473 10.384603 8.879140 43 H 3.314864 6.033467 7.671605 9.781998 9.039476 41 42 43 41 H 0.000000 42 H 6.513063 0.000000 43 H 6.669559 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167520 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475567866 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000042 0.000024 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3043. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 941 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3043. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2448 2226. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000203 0.000000034 0.000000072 2 9 -0.000001504 -0.000000368 0.000000757 3 9 -0.000000534 -0.000000229 -0.000000471 4 8 -0.000000528 -0.000000189 -0.000000012 5 1 -0.000000621 -0.000000153 0.000000269 6 7 -0.000001517 -0.000000525 -0.000000720 7 7 -0.000001212 -0.000000471 -0.000000816 8 7 -0.000000979 -0.000000338 -0.000000683 9 7 0.000000516 0.000000301 0.000000046 10 7 0.000002574 0.000000833 0.000000500 11 6 -0.000001542 -0.000000529 -0.000000826 12 6 -0.000001155 -0.000000411 -0.000000623 13 6 -0.000000599 -0.000000252 -0.000000665 14 6 -0.000000448 -0.000000165 -0.000000279 15 6 -0.000000842 -0.000000136 -0.000000064 16 6 -0.000001052 -0.000000294 0.000000288 17 6 -0.000001247 -0.000000253 0.000000431 18 6 -0.000001095 -0.000000100 0.000000470 19 6 -0.000001041 -0.000000972 -0.000000016 20 6 -0.000000850 0.000000031 -0.000000194 21 6 -0.000000073 -0.000000016 -0.000000268 22 6 0.000000148 -0.000000007 0.000000110 23 6 0.000000606 0.000000202 0.000000391 24 6 0.000000754 0.000000153 0.000000303 25 6 0.000001153 0.000000404 0.000000282 26 6 0.000001421 0.000000467 0.000000435 27 6 0.000001790 0.000000609 0.000000471 28 6 0.000001891 0.000000617 0.000000405 29 6 0.000001623 0.000000512 0.000000276 30 6 0.000001263 0.000000416 0.000000200 31 6 0.000002271 0.000000727 0.000000434 32 1 -0.000001792 -0.000000633 -0.000000920 33 1 -0.000001024 -0.000000371 -0.000000516 34 1 -0.000001071 -0.000000301 0.000000388 35 1 -0.000001398 -0.000000423 0.000000512 36 1 -0.000000058 0.000000034 -0.000000215 37 1 0.000000766 0.000000235 0.000000432 38 1 0.000001371 0.000000446 0.000000457 39 1 0.000002010 0.000000669 0.000000565 40 1 0.000001694 0.000000538 0.000000201 41 1 0.000001047 0.000000334 0.000000085 42 1 -0.000000518 -0.000000217 -0.000000777 43 1 -0.000000401 -0.000000206 -0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002574 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000050 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= 2.59D-11 DEPred=-1.69D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.77758981D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 -0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95706 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 -0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93411 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 -0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 -0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 0.00000 0.00000 -0.00000 -0.00000 2.07060 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06590 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 -0.00000 0.00000 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2.09799 0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 -0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00000 0.00000 3.13751 D5 -2.86446 -0.00000 0.00000 -0.00000 -0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 -0.00000 -0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 -0.00000 -0.00000 1.31340 D8 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D9 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D11 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10797 0.00000 0.00000 0.00000 0.00000 -3.10797 D14 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D15 -3.13258 0.00000 0.00000 0.00000 0.00000 -3.13258 D16 0.00642 -0.00000 0.00000 -0.00000 -0.00000 0.00642 D17 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 D18 3.10576 -0.00000 0.00000 -0.00000 -0.00000 3.10576 D19 -0.03724 -0.00000 0.00000 -0.00000 -0.00000 -0.03724 D20 1.78166 -0.00000 0.00000 -0.00000 -0.00000 1.78166 D21 -0.33354 0.00000 0.00000 -0.00000 -0.00000 -0.33354 D22 -2.41290 -0.00000 0.00000 -0.00000 -0.00000 -2.41290 D23 -1.31351 -0.00000 0.00000 -0.00000 -0.00000 -1.31351 D24 2.85448 0.00000 0.00000 -0.00000 -0.00000 2.85448 D25 0.77512 -0.00000 0.00000 -0.00000 -0.00000 0.77512 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 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-0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.769822D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200624 5.357294 7.722661 2 9 0 -0.349930 7.417929 1.469631 3 9 0 2.952295 10.149494 4.814112 4 8 0 2.729759 5.925645 5.047762 5 1 0 1.785150 5.732427 4.980051 6 7 0 5.158140 6.088296 1.631971 7 7 0 4.906012 8.150127 2.525581 8 7 0 4.745847 7.199231 3.471104 9 7 0 1.882683 7.727842 8.746254 10 7 0 -0.105246 9.146656 15.942540 11 6 0 5.151693 7.433678 1.444583 12 6 0 4.894497 5.980081 2.920969 13 6 0 4.414080 7.549009 4.828421 14 6 0 2.914229 7.317101 5.135082 15 6 0 2.014236 8.094524 4.123094 16 6 0 1.193723 7.391100 3.236063 17 6 0 0.433821 8.105565 2.322599 18 6 0 0.417211 9.501087 2.306420 19 6 0 1.256582 10.199050 3.160042 20 6 0 2.045114 9.486315 4.023923 21 6 0 2.562543 7.842266 6.470886 22 6 0 2.206065 7.121806 7.593367 23 6 0 1.769426 5.504771 9.340497 24 6 0 1.643088 6.851458 9.725532 25 6 0 1.270721 7.321067 11.068396 26 6 0 1.070052 6.427764 12.128673 27 6 0 0.716093 6.893108 13.384905 28 6 0 0.558530 8.268837 13.596114 29 6 0 0.758900 9.171490 12.542733 30 6 0 1.112107 8.695799 11.291396 31 6 0 0.192518 8.752928 14.890554 32 1 0 5.339620 7.900399 0.486920 33 1 0 4.803707 5.067503 3.491967 34 1 0 1.168354 6.308352 3.198606 35 1 0 -0.298605 9.996184 1.649625 36 1 0 2.576525 8.920318 6.595972 37 1 0 1.619117 4.621713 9.947165 38 1 0 1.191519 5.359513 11.987041 39 1 0 0.562460 6.197423 14.202312 40 1 0 0.636531 10.235979 12.710078 41 1 0 1.268489 9.385574 10.469766 42 1 0 4.668005 8.597195 4.970530 43 1 0 4.998717 6.932096 5.515098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060590 0.000000 3 F 5.655957 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799152 4.441006 4.571679 0.966543 0.000000 6 N 6.810123 5.668608 5.611158 4.194176 4.765852 7 N 6.490661 5.410737 3.612734 4.005720 4.648600 8 N 5.286457 5.479112 3.704665 2.858754 3.632377 9 N 2.601600 7.617732 4.740275 4.200511 4.263270 10 N 9.340380 14.577841 11.584306 11.709327 11.636439 11 C 7.241163 5.501702 4.854558 4.595957 5.169856 12 C 5.540854 5.628304 4.973946 3.035178 3.737539 13 C 4.252015 5.830476 2.983210 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525930 3.617724 2.362279 2.463943 2.523164 16 C 5.027900 2.346032 3.632018 2.790917 2.478403 17 C 6.311517 1.347095 4.089987 4.177307 3.810502 18 C 7.048918 2.372397 3.624307 5.064249 4.818959 19 C 6.719473 3.629464 2.369356 4.898544 4.852066 20 C 5.545599 4.066800 1.373748 3.767673 3.882453 21 C 2.805889 5.803027 2.867073 2.393048 2.697842 22 C 1.769250 6.642360 4.177082 2.860972 2.989475 23 C 1.680796 8.372717 6.592480 4.418931 4.366413 24 C 2.560247 8.511928 6.059134 4.890758 4.877704 25 C 3.989369 9.735101 7.067090 6.350121 6.313189 26 C 4.673012 10.798702 8.420031 7.290134 7.217870 27 C 6.051740 11.974372 9.437327 8.631268 8.551703 28 C 6.758032 12.190198 9.294651 9.125738 9.065015 29 C 6.313458 11.265792 8.093149 8.402046 8.371051 30 C 5.006630 10.011872 6.888740 7.019509 7.004829 31 C 8.181779 13.498061 10.540467 10.550435 10.482269 32 H 8.287136 5.793917 5.429764 5.613582 6.125569 33 H 4.975821 6.014509 5.567982 2.730964 3.430482 34 H 4.736788 2.554546 4.532844 2.450271 1.971211 35 H 8.040349 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091033 2.197067 3.374685 3.660618 37 H 2.414052 9.141366 7.660415 5.190175 5.092492 38 H 4.382150 10.827237 8.803134 7.130237 7.041972 39 H 6.736117 12.823543 10.462718 9.411527 9.314573 40 H 7.149984 11.630226 8.229005 9.037237 9.019679 41 H 4.964121 9.353788 5.950228 6.595798 6.614332 42 H 4.915196 6.231103 2.319000 3.301506 4.064215 43 H 3.896494 6.723828 3.876967 2.525770 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001859 6.929330 6.025308 0.000000 10 N 15.551501 14.356899 13.522657 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005458 15.516458 12 C 1.320126 2.205802 1.345761 6.786725 14.303354 13 C 3.592297 2.430310 1.440389 4.667909 12.103736 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484950 3.304165 2.947598 4.639543 12.053981 16 C 4.470683 3.855126 3.565058 5.563297 12.892783 17 C 5.183197 4.477017 4.553468 6.595848 13.670305 18 C 5.880343 4.692809 5.039059 6.838382 13.650727 19 C 5.869877 4.233080 4.612011 6.140410 12.897843 20 C 5.192196 3.495020 3.581944 5.041728 12.115810 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732097 5.833490 4.842472 1.342015 8.896677 23 C 8.440691 7.954820 6.795590 2.303909 7.769471 24 C 8.856847 8.010774 6.990416 1.335829 6.853889 25 C 10.279974 9.321071 8.355249 2.435633 5.383617 26 C 11.269803 10.483344 9.437167 3.713669 4.829004 27 C 12.590113 11.707280 10.705889 4.855388 3.506361 28 C 13.001995 11.894174 11.008791 5.056402 2.591694 29 C 12.161584 10.889676 10.103464 4.214292 3.507998 30 C 10.792309 9.567182 8.752185 2.829925 4.828909 31 C 14.406515 13.246620 12.391553 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955266 16.433986 33 H 2.151099 3.232173 2.132615 6.573987 13.991214 34 H 4.291988 4.220804 3.696805 5.770755 13.118150 35 H 6.711779 5.591357 6.048738 7.763088 14.319445 36 H 6.271076 4.752661 4.175272 2.554824 9.726328 37 H 9.155217 8.850610 7.639333 3.340613 7.706688 38 H 11.112726 10.540598 9.409516 4.073008 5.627612 39 H 13.384530 12.610532 11.561278 5.818397 3.488867 40 H 12.663833 11.238470 10.557790 4.853405 3.490798 41 H 10.203335 8.824283 8.115009 2.468968 5.647608 42 H 4.204853 2.496856 2.051497 4.771780 11.977931 43 H 3.976945 3.229458 2.076828 4.558865 11.818894 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344737 3.973159 3.596003 2.563570 1.398167 17 C 4.845684 4.977284 4.736175 3.831991 2.395749 18 C 5.237582 5.728983 5.113322 4.359612 2.798073 19 C 5.075625 5.575956 4.447022 3.867067 2.435271 20 C 4.529586 4.650718 3.164234 2.587571 1.395662 21 C 5.668718 4.637635 2.492365 1.477787 2.424129 22 C 6.825067 5.510219 3.564094 2.565697 3.609123 23 C 8.803742 7.155581 5.615331 4.720237 5.829927 24 C 9.012403 7.591643 5.669804 4.785901 5.750675 25 C 10.377495 9.017238 6.990705 6.156732 7.027679 26 C 11.481352 9.980412 8.107614 7.287127 8.231577 27 C 12.749041 11.304275 9.344449 8.548166 9.429194 28 C 13.017463 11.747244 9.604991 8.834261 9.585800 29 C 12.061739 10.948361 8.689269 7.934576 8.580562 30 C 10.717786 9.578395 7.347667 6.561147 7.249822 31 C 14.391941 13.155541 10.978048 10.229298 10.940308 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495547 3.750865 3.838002 2.795638 2.181880 35 H 6.026129 6.686832 6.188927 5.445016 3.883761 36 H 5.947974 5.246298 2.895054 2.195119 2.667064 37 H 9.627053 7.870243 6.525521 5.665561 6.792373 38 H 11.451138 9.812789 8.150132 7.331386 8.366529 39 H 13.614295 12.086459 10.224070 9.433936 10.358439 40 H 12.455960 11.492154 9.143862 8.431388 8.956572 41 H 10.017141 9.040446 6.715095 5.953645 6.519447 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541370 4.670018 4.969599 4.268683 2.993036 22 C 4.481457 5.647090 6.067354 5.479537 4.284594 23 C 6.415122 7.602556 8.202272 7.778001 6.647907 24 C 6.527354 7.605164 7.972862 7.379798 6.293842 25 C 7.833025 8.820703 9.069355 8.415763 7.410303 26 C 8.945492 9.968896 10.312525 9.731071 8.717366 27 C 10.172272 11.132130 11.385241 10.759610 9.804030 28 C 10.416552 11.275386 11.357623 10.636005 9.763146 29 C 9.485408 10.280710 10.247316 9.451903 8.621113 30 C 8.160717 9.013754 9.047716 8.270403 7.369639 31 C 11.776424 12.586929 12.608356 11.867115 11.047789 32 H 5.000563 5.242010 5.486610 5.394495 5.087169 33 H 4.300764 5.449141 6.348507 6.247003 5.236288 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942035 4.849404 4.837374 3.896540 2.686669 37 H 7.272508 8.466177 9.145155 8.792222 7.676629 38 H 8.983706 10.075532 10.557775 10.066840 9.009460 39 H 11.049071 12.032669 12.346964 11.765481 10.798828 40 H 9.907611 10.605633 10.431887 9.570215 8.831500 41 H 7.503998 8.289236 8.208425 7.354860 6.493242 42 H 4.066163 5.018123 5.097426 4.181103 2.926801 43 H 4.458998 5.692745 6.155122 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524176 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019100 2.506587 1.400873 27 C 7.218998 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216953 4.262233 2.791924 29 C 6.472039 5.549028 4.971951 3.755124 2.420680 30 C 5.105839 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621200 5.691853 4.221568 32 H 6.597226 7.805573 9.842315 10.005827 11.351617 33 H 4.647159 5.271564 6.603285 7.213136 8.658107 34 H 3.873560 4.588297 6.223332 6.566665 7.935343 35 H 6.005838 7.061409 9.143252 8.881427 9.916264 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943646 38 H 6.202559 4.841421 2.712797 2.746678 2.167458 39 H 8.153575 6.872705 5.057052 4.651567 3.403768 40 H 6.954631 6.192111 5.917926 4.623381 3.405000 41 H 4.477434 3.778540 4.072691 2.667574 2.149547 42 H 2.693317 3.888084 6.087813 5.899810 7.096056 43 H 2.770720 3.486273 5.205695 5.384654 6.699879 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487125 13.738619 13.958708 12.959217 11.629326 33 H 9.507007 10.858712 11.417698 10.729377 9.360744 34 H 8.931406 10.213087 10.598280 9.781509 8.437790 35 H 11.154250 12.180947 12.101116 10.975347 9.830812 36 H 6.252445 7.325325 7.314282 6.223409 4.923610 37 H 2.884834 4.218144 5.266989 5.308240 4.319975 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300043 9.451096 9.560141 8.541029 7.253101 43 H 7.708965 8.959701 9.316918 8.507561 7.182061 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836401 4.164470 0.000000 34 H 11.984567 5.223726 3.852474 0.000000 35 H 13.308234 6.126482 7.329373 4.260448 0.000000 36 H 8.632010 6.781994 5.425806 4.510810 5.821530 37 H 6.598425 10.681206 7.211791 6.970724 10.070341 38 H 4.576424 12.486618 9.235770 8.839537 11.427220 39 H 2.672291 14.623042 11.574816 11.020932 13.143134 40 H 2.674147 13.303367 11.360108 10.304231 11.102504 41 H 4.593617 10.882880 8.934941 7.896144 8.979060 42 H 10.883984 4.586868 3.829267 4.541593 6.136188 43 H 10.691780 5.131900 2.758223 4.519609 7.238242 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607662 2.210946 0.000000 39 H 8.326285 4.658933 2.450558 0.000000 40 H 6.548040 6.333967 4.960918 4.306063 0.000000 41 H 4.115058 4.805249 4.303163 4.959302 2.478216 42 H 2.668475 7.061662 8.473486 10.384613 8.879132 43 H 3.314865 6.033473 7.671625 9.782015 9.039472 41 42 43 41 H 0.000000 42 H 6.513052 0.000000 43 H 6.669550 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167518 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475504351 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.000018 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1374. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2180 1844. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1374. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2381 1525. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000163 0.000000091 0.000000178 2 9 -0.000001543 -0.000000420 0.000000704 3 9 -0.000000504 -0.000000203 -0.000000418 4 8 -0.000000580 -0.000000153 -0.000000026 5 1 -0.000000572 -0.000000152 0.000000264 6 7 -0.000001515 -0.000000558 -0.000000715 7 7 -0.000001233 -0.000000420 -0.000000817 8 7 -0.000000951 -0.000000376 -0.000000731 9 7 0.000000520 0.000000175 0.000000077 10 7 0.000002567 0.000000838 0.000000523 11 6 -0.000001528 -0.000000538 -0.000000795 12 6 -0.000001172 -0.000000414 -0.000000621 13 6 -0.000000591 -0.000000223 -0.000000603 14 6 -0.000000507 -0.000000221 -0.000000204 15 6 -0.000000752 -0.000000200 0.000000024 16 6 -0.000001034 -0.000000317 0.000000282 17 6 -0.000001268 -0.000000353 0.000000446 18 6 -0.000001222 -0.000000286 0.000000336 19 6 -0.000000947 -0.000000387 0.000000078 20 6 -0.000000816 -0.000000200 -0.000000196 21 6 -0.000000125 -0.000000045 -0.000000091 22 6 0.000000194 0.000000048 0.000000002 23 6 0.000000624 0.000000222 0.000000287 24 6 0.000000759 0.000000256 0.000000206 25 6 0.000001166 0.000000378 0.000000280 26 6 0.000001447 0.000000469 0.000000393 27 6 0.000001802 0.000000616 0.000000479 28 6 0.000001891 0.000000619 0.000000389 29 6 0.000001603 0.000000517 0.000000279 30 6 0.000001248 0.000000401 0.000000198 31 6 0.000002283 0.000000722 0.000000410 32 1 -0.000001794 -0.000000633 -0.000000917 33 1 -0.000001023 -0.000000351 -0.000000527 34 1 -0.000001076 -0.000000296 0.000000399 35 1 -0.000001430 -0.000000397 0.000000471 36 1 -0.000000054 -0.000000042 -0.000000232 37 1 0.000000780 0.000000274 0.000000412 38 1 0.000001378 0.000000459 0.000000458 39 1 0.000002017 0.000000665 0.000000566 40 1 0.000001691 0.000000528 0.000000195 41 1 0.000001038 0.000000328 0.000000094 42 1 -0.000000516 -0.000000233 -0.000000795 43 1 -0.000000415 -0.000000187 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002567 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000015 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 DE= -5.78D-11 DEPred=-1.77D-12 R= 3.26D+01 Trust test= 3.26D+01 RLast= 3.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-3.65330653D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 -0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11307 A7 2.25318 -0.00000 0.00000 -0.00000 -0.00000 2.25318 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93411 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 -0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 -0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07060 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 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2.09501 A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00000 -0.00000 3.13751 D5 -2.86446 0.00000 0.00000 -0.00000 -0.00000 -2.86446 D6 -0.76025 -0.00000 0.00000 -0.00000 -0.00000 -0.76025 D7 1.31340 0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 -0.00000 0.00000 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0.00912 D27 -3.08017 0.00000 0.00000 0.00000 0.00000 -3.08017 D28 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D29 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D30 1.14861 -0.00000 0.00000 -0.00000 -0.00000 1.14861 D31 -0.97064 -0.00000 0.00000 -0.00000 -0.00000 -0.97064 D32 -3.01504 -0.00000 0.00000 -0.00000 -0.00000 -3.01505 D33 -3.04476 -0.00000 0.00000 -0.00000 -0.00000 -3.04476 D34 1.11917 -0.00000 0.00000 -0.00000 -0.00000 1.11917 D35 -0.92523 -0.00000 0.00000 -0.00000 -0.00000 -0.92523 D36 -0.95396 -0.00000 0.00000 -0.00000 -0.00000 -0.95396 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16557 0.00000 0.00000 -0.00000 -0.00000 1.16557 D39 -0.04179 0.00000 0.00000 -0.00000 -0.00000 -0.04179 D40 -3.12766 0.00000 0.00000 -0.00000 -0.00000 -3.12766 D41 2.00511 0.00000 0.00000 -0.00000 -0.00000 2.00511 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17968 -0.00000 0.00000 -0.00000 -0.00000 -2.17969 D44 1.01763 0.00000 0.00000 -0.00000 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-3.10807 -0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08437 -0.00000 0.00000 -0.00000 -0.00000 0.08437 D66 -3.00578 0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 -0.00000 0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 -0.00000 -0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00000 -0.00000 0.08270 D72 -3.11815 -0.00000 0.00000 -0.00001 -0.00001 -3.11815 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13213 -0.00000 0.00000 0.00001 0.00001 -3.13212 D78 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D79 -3.09286 0.00000 0.00000 0.00006 0.00006 -3.09281 D80 0.04954 0.00000 0.00000 0.00006 0.00006 0.04960 D81 0.05900 0.00000 0.00000 0.00006 0.00006 0.05906 D82 -3.08178 0.00000 0.00000 0.00006 0.00006 -3.08172 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.554405D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200600 5.357297 7.722656 2 9 0 -0.349916 7.417957 1.469609 3 9 0 2.952305 10.149495 4.814116 4 8 0 2.729739 5.925648 5.047759 5 1 0 1.785129 5.732436 4.980044 6 7 0 5.158139 6.088277 1.631982 7 7 0 4.906020 8.150111 2.525588 8 7 0 4.745844 7.199217 3.471112 9 7 0 1.882674 7.727845 8.746253 10 7 0 -0.105228 9.146647 15.942549 11 6 0 5.151702 7.433659 1.444592 12 6 0 4.894490 5.980066 2.920979 13 6 0 4.414073 7.548999 4.828426 14 6 0 2.914219 7.317103 5.135081 15 6 0 2.014237 8.094532 4.123089 16 6 0 1.193725 7.391115 3.236051 17 6 0 0.433833 8.105586 2.322584 18 6 0 0.417232 9.501109 2.306407 19 6 0 1.256601 10.199065 3.160036 20 6 0 2.045123 9.486324 4.023920 21 6 0 2.562532 7.842268 6.470885 22 6 0 2.206050 7.121808 7.593364 23 6 0 1.769407 5.504774 9.340493 24 6 0 1.643079 6.851461 9.725530 25 6 0 1.270719 7.321068 11.068397 26 6 0 1.070116 6.427767 12.128688 27 6 0 0.716163 6.893109 13.384922 28 6 0 0.558538 8.268832 13.596119 29 6 0 0.758842 9.171483 12.542723 30 6 0 1.112045 8.695794 11.291384 31 6 0 0.192532 8.752921 14.890561 32 1 0 5.339636 7.900377 0.486929 33 1 0 4.803691 5.067489 3.491979 34 1 0 1.168351 6.308367 3.198593 35 1 0 -0.298578 9.996211 1.649609 36 1 0 2.576519 8.920320 6.595971 37 1 0 1.619091 4.621716 9.947160 38 1 0 1.191636 5.359521 11.987067 39 1 0 0.562583 6.197426 14.202341 40 1 0 0.636425 10.235968 12.710058 41 1 0 1.268376 9.385567 10.469743 42 1 0 4.668005 8.597184 4.970536 43 1 0 4.998703 6.932083 5.515107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060598 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799154 4.441007 4.571678 0.966543 0.000000 6 N 6.810116 5.668606 5.611165 4.194175 4.765851 7 N 6.490656 5.410731 3.612741 4.005718 4.648598 8 N 5.286451 5.479109 3.704670 2.858753 3.632376 9 N 2.601601 7.617745 4.740274 4.200511 4.263273 10 N 9.340378 14.577868 11.584310 11.709327 11.636443 11 C 7.241158 5.501697 4.854565 4.595955 5.169854 12 C 5.540847 5.628304 4.973951 3.035176 3.737539 13 C 4.252010 5.830474 2.983211 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617725 2.362279 2.463943 2.523164 16 C 5.027906 2.346032 3.632018 2.790917 2.478404 17 C 6.311524 1.347095 4.089987 4.177307 3.810503 18 C 7.048924 2.372398 3.624307 5.064249 4.818959 19 C 6.719476 3.629464 2.369356 4.898543 4.852066 20 C 5.545600 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803029 2.867072 2.393048 2.697842 22 C 1.769251 6.642367 4.177081 2.860972 2.989477 23 C 1.680796 8.372731 6.592479 4.418930 4.366417 24 C 2.560246 8.511943 6.059133 4.890757 4.877708 25 C 3.989368 9.735121 7.067090 6.350120 6.313193 26 C 4.673010 10.798747 8.420028 7.290133 7.217884 27 C 6.051738 11.974418 9.437325 8.631267 8.551715 28 C 6.758030 12.190222 9.294654 9.125738 9.065019 29 C 6.313457 11.265791 8.093155 8.402046 8.371047 30 C 5.006630 10.011866 6.888745 7.019509 7.004823 31 C 8.181777 13.498086 10.540471 10.550434 10.482273 32 H 8.287131 5.793910 5.429772 5.613580 6.125567 33 H 4.975811 6.014511 5.567985 2.730963 3.430483 34 H 4.736794 2.554546 4.532843 2.450270 1.971213 35 H 8.040355 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091035 2.197065 3.374685 3.660618 37 H 2.414053 9.141380 7.660414 5.190175 5.092496 38 H 4.382147 10.827301 8.803126 7.130235 7.041993 39 H 6.736115 12.823604 10.462715 9.411526 9.314591 40 H 7.149983 11.630209 8.229015 9.037237 9.019670 41 H 4.964121 9.353757 5.950237 6.595797 6.614317 42 H 4.915193 6.231100 2.319001 3.301506 4.064215 43 H 3.896486 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025305 0.000000 10 N 15.551495 14.356898 13.522652 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516456 12 C 1.320126 2.205802 1.345761 6.786721 14.303346 13 C 3.592297 2.430310 1.440389 4.667904 12.103731 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484953 3.304165 2.947599 4.639548 12.053991 16 C 4.470683 3.855122 3.565056 5.563305 12.892799 17 C 5.183198 4.477013 4.553466 6.595858 13.670327 18 C 5.880347 4.692809 5.039060 6.838391 13.650750 19 C 5.869883 4.233083 4.612013 6.140417 12.897861 20 C 5.192202 3.495024 3.581947 5.041732 12.115821 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833489 4.842469 1.342015 8.896677 23 C 8.440683 7.954815 6.795583 2.303909 7.769468 24 C 8.856840 8.010770 6.990410 1.335829 6.853888 25 C 10.279968 9.321068 8.355243 2.435634 5.383617 26 C 11.269784 10.483328 9.437147 3.713667 4.829004 27 C 12.590096 11.707266 10.705871 4.855388 3.506361 28 C 13.001989 11.894172 11.008786 5.056402 2.591694 29 C 12.161589 10.889687 10.103472 4.214295 3.507998 30 C 10.792315 9.567194 8.752194 2.829928 4.828909 31 C 14.406509 13.246619 12.391548 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433987 33 H 2.151099 3.232173 2.132615 6.573981 13.991201 34 H 4.291984 4.220797 3.696801 5.770763 13.118165 35 H 6.711782 5.591356 6.048738 7.763099 14.319473 36 H 6.271078 4.752663 4.175273 2.554825 9.726331 37 H 9.155209 8.850605 7.639326 3.340612 7.706683 38 H 11.112696 10.540570 9.409482 4.073005 5.627613 39 H 13.384505 12.610511 11.561252 5.818395 3.488867 40 H 12.663847 11.238490 10.557808 4.853408 3.490797 41 H 10.203352 8.824307 8.115032 2.468972 5.647608 42 H 4.204853 2.496857 2.051497 4.771777 11.977927 43 H 3.976944 3.229459 2.076828 4.558857 11.818881 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177893 3.769867 2.560141 1.561567 0.000000 16 C 4.344734 3.973159 3.596002 2.563570 1.398167 17 C 4.845682 4.977286 4.736174 3.831991 2.395750 18 C 5.237583 5.728986 5.113321 4.359612 2.798074 19 C 5.075630 5.575961 4.447022 3.867067 2.435271 20 C 4.529591 4.650722 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492365 1.477787 2.424130 22 C 6.825065 5.510215 3.564090 2.565697 3.609126 23 C 8.803736 7.155572 5.615324 4.720236 5.829931 24 C 9.012398 7.591635 5.669797 4.785901 5.750681 25 C 10.377491 9.017229 6.990699 6.156732 7.027686 26 C 11.481336 9.980390 8.107592 7.287124 8.231591 27 C 12.749027 11.304254 9.344429 8.548164 9.429208 28 C 13.017460 11.747235 9.604985 8.834262 9.585808 29 C 12.061748 10.948365 8.689278 7.934579 8.580564 30 C 10.717795 9.578400 7.347677 6.561150 7.249822 31 C 14.391939 13.155532 10.978042 10.229299 10.940317 32 H 1.081787 3.132148 4.452946 5.275241 4.931292 33 H 3.148279 1.080315 2.845309 3.366103 4.164414 34 H 4.495540 3.750862 3.838000 2.795637 2.181880 35 H 6.026131 6.686835 6.188926 5.445016 3.883761 36 H 5.947977 5.246299 2.895054 2.195119 2.667064 37 H 9.627047 7.870233 6.525516 5.665560 6.792378 38 H 11.451111 9.812754 8.150095 7.331380 8.366546 39 H 13.614274 12.086430 10.224041 9.433932 10.358457 40 H 12.455978 11.492166 9.143881 8.431394 8.956570 41 H 10.017161 9.040463 6.715121 5.953652 6.519440 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541373 4.670020 4.969601 4.268684 2.993036 22 C 4.481463 5.647096 6.067360 5.479540 4.284596 23 C 6.415131 7.602567 8.202282 7.778007 6.647910 24 C 6.527365 7.605177 7.972874 7.379806 6.293846 25 C 7.833038 8.820719 9.069370 8.415774 7.410310 26 C 8.945520 9.968933 10.312560 9.731095 8.717378 27 C 10.172299 11.132167 11.385276 10.759634 9.804043 28 C 10.416567 11.275406 11.357643 10.636020 9.763156 29 C 9.485409 10.280711 10.247317 9.451905 8.621117 30 C 8.160714 9.013750 9.047713 8.270402 7.369641 31 C 11.776439 12.586950 12.608378 11.867131 11.047799 32 H 5.000559 5.242008 5.486612 5.394501 5.087175 33 H 4.300766 5.449144 6.348510 6.247007 5.236292 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849405 4.837375 3.896540 2.686669 37 H 7.272517 8.466188 9.145165 8.792228 7.676632 38 H 8.983744 10.075582 10.557822 10.066871 9.009475 39 H 11.049107 12.032717 12.347011 11.765513 10.798844 40 H 9.907603 10.605621 10.431875 9.570210 8.831500 41 H 7.503980 8.289211 8.208401 7.354845 6.493237 42 H 4.066160 5.018120 5.097424 4.181102 2.926801 43 H 4.458998 5.692745 6.155121 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403885 3.775190 2.420118 28 C 7.413967 6.329536 5.216950 4.262233 2.791923 29 C 6.472043 5.549030 4.971949 3.755124 2.420680 30 C 5.105843 4.165289 3.797461 2.476987 1.401704 31 C 8.794154 7.743634 6.621197 5.691853 4.221567 32 H 6.597227 7.805572 9.842309 10.005824 11.351614 33 H 4.647157 5.271558 6.603273 7.213126 8.658096 34 H 3.873563 4.588303 6.223341 6.566676 7.935355 35 H 6.005840 7.061415 9.143264 8.881441 9.916282 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240861 2.943643 38 H 6.202552 4.841417 2.712797 2.746677 2.167458 39 H 8.153571 6.872703 5.057051 4.651567 3.403768 40 H 6.954637 6.192114 5.917923 4.623381 3.405000 41 H 4.477441 3.778544 4.072689 2.667574 2.149547 42 H 2.693318 3.888082 6.087807 5.899805 7.096051 43 H 2.770717 3.486267 5.205684 5.384642 6.699866 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487111 13.738607 13.958707 12.959227 11.629336 33 H 9.506981 10.858688 11.417686 10.729378 9.360746 34 H 8.931434 10.213114 10.598294 9.781508 8.437787 35 H 11.154292 12.180990 12.101140 10.975348 9.830807 36 H 6.252442 7.325324 7.314284 6.223415 4.923617 37 H 2.884832 4.218141 5.266984 5.308234 4.319970 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300019 9.451075 9.560137 8.541042 7.253117 43 H 7.708929 8.959669 9.316905 8.507569 7.182073 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836389 4.164470 0.000000 34 H 11.984582 5.223719 3.852474 0.000000 35 H 13.308260 6.126483 7.329377 4.260448 0.000000 36 H 8.632013 6.781998 5.425806 4.510811 5.821531 37 H 6.598419 10.681201 7.211779 6.970733 10.070353 38 H 4.576424 12.486593 9.235732 8.839577 11.427277 39 H 2.672291 14.623023 11.574784 11.020968 13.143191 40 H 2.674147 13.303385 11.360117 10.304221 11.102489 41 H 4.593617 10.882900 8.934956 7.896125 8.979031 42 H 10.883980 4.586868 3.829267 4.541591 6.136186 43 H 10.691767 5.131900 2.758222 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607655 2.210948 0.000000 39 H 8.326281 4.658931 2.450558 0.000000 40 H 6.548050 6.333961 4.960918 4.306063 0.000000 41 H 4.115070 4.805244 4.303163 4.959302 2.478216 42 H 2.668477 7.061658 8.473447 10.384583 8.879159 43 H 3.314864 6.033463 7.671569 9.781969 9.039494 41 42 43 41 H 0.000000 42 H 6.513087 0.000000 43 H 6.669583 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167521 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473780786 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000054 0.000031 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2113. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2843 1374. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2113. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1951 1834. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000185 0.000000074 0.000000167 2 9 -0.000001552 -0.000000411 0.000000716 3 9 -0.000000533 -0.000000188 -0.000000432 4 8 -0.000000554 -0.000000132 -0.000000004 5 1 -0.000000610 -0.000000166 0.000000280 6 7 -0.000001524 -0.000000514 -0.000000690 7 7 -0.000001205 -0.000000404 -0.000000792 8 7 -0.000000995 -0.000000329 -0.000000691 9 7 0.000000487 0.000000151 0.000000157 10 7 0.000002569 0.000000830 0.000000492 11 6 -0.000001549 -0.000000617 -0.000000810 12 6 -0.000001145 -0.000000428 -0.000000668 13 6 -0.000000529 -0.000000222 -0.000000634 14 6 -0.000000543 -0.000000247 -0.000000228 15 6 -0.000000785 -0.000000185 -0.000000035 16 6 -0.000001033 -0.000000339 0.000000315 17 6 -0.000001237 -0.000000340 0.000000461 18 6 -0.000001272 -0.000000317 0.000000327 19 6 -0.000000979 -0.000000306 0.000000025 20 6 -0.000000749 -0.000000273 -0.000000154 21 6 -0.000000106 -0.000000002 -0.000000078 22 6 0.000000174 -0.000000003 -0.000000030 23 6 0.000000633 0.000000219 0.000000310 24 6 0.000000829 0.000000281 0.000000142 25 6 0.000001143 0.000000363 0.000000256 26 6 0.000001419 0.000000486 0.000000430 27 6 0.000001801 0.000000538 0.000000438 28 6 0.000001884 0.000000625 0.000000406 29 6 0.000001642 0.000000518 0.000000218 30 6 0.000001260 0.000000421 0.000000217 31 6 0.000002273 0.000000742 0.000000483 32 1 -0.000001798 -0.000000628 -0.000000906 33 1 -0.000001018 -0.000000363 -0.000000541 34 1 -0.000001061 -0.000000285 0.000000377 35 1 -0.000001395 -0.000000382 0.000000483 36 1 -0.000000053 -0.000000049 -0.000000229 37 1 0.000000775 0.000000293 0.000000383 38 1 0.000001349 0.000000480 0.000000482 39 1 0.000002005 0.000000665 0.000000575 40 1 0.000001696 0.000000546 0.000000205 41 1 0.000001049 0.000000325 0.000000106 42 1 -0.000000542 -0.000000232 -0.000000788 43 1 -0.000000406 -0.000000196 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002569 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 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= 1.18D-11 DEPred=-5.55D-12 R=-2.13D+00 Trust test=-2.13D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-4.03761734D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.25318 A8 1.95705 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 -0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 -0.00000 0.00000 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D63 -3.10807 -0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08496 -0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 0.00000 0.00000 -0.00000 -0.00000 0.08437 D66 -3.00578 -0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 -0.00000 0.00000 -0.00000 -0.00000 -0.03646 D68 3.05114 0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08270 -0.00000 0.00000 0.00000 0.00000 0.08270 D72 -3.11815 0.00000 0.00000 0.00000 0.00000 -3.11815 D73 -3.06582 -0.00000 0.00000 0.00000 0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D76 3.13500 -0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13212 0.00000 0.00000 -0.00001 -0.00001 -3.13213 D78 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D79 -3.09281 -0.00000 0.00000 -0.00005 -0.00005 -3.09286 D80 0.04960 -0.00000 0.00000 -0.00005 -0.00005 0.04955 D81 0.05906 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-0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.822410D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200623 5.357295 7.722661 2 9 0 -0.349926 7.417931 1.469624 3 9 0 2.952293 10.149495 4.814112 4 8 0 2.729755 5.925646 5.047762 5 1 0 1.785145 5.732428 4.980052 6 7 0 5.158139 6.088294 1.631974 7 7 0 4.906013 8.150126 2.525584 8 7 0 4.745845 7.199230 3.471107 9 7 0 1.882681 7.727843 8.746254 10 7 0 -0.105243 9.146654 15.942542 11 6 0 5.151694 7.433676 1.444585 12 6 0 4.894495 5.980080 2.920972 13 6 0 4.414077 7.549009 4.828422 14 6 0 2.914225 7.317102 5.135082 15 6 0 2.014235 8.094525 4.123093 16 6 0 1.193724 7.391102 3.236059 17 6 0 0.433824 8.105567 2.322594 18 6 0 0.417216 9.501089 2.306414 19 6 0 1.256585 10.199052 3.160038 20 6 0 2.045114 9.486317 4.023921 21 6 0 2.562539 7.842267 6.470886 22 6 0 2.206062 7.121807 7.593367 23 6 0 1.769426 5.504772 9.340498 24 6 0 1.643088 6.851459 9.725532 25 6 0 1.270722 7.321067 11.068397 26 6 0 1.070058 6.427763 12.128675 27 6 0 0.716100 6.893108 13.384907 28 6 0 0.558532 8.268836 13.596115 29 6 0 0.758896 9.171489 12.542733 30 6 0 1.112102 8.695798 11.291396 31 6 0 0.192521 8.752927 14.890556 32 1 0 5.339623 7.900397 0.486923 33 1 0 4.803703 5.067502 3.491970 34 1 0 1.168355 6.308354 3.198603 35 1 0 -0.298598 9.996187 1.649616 36 1 0 2.576521 8.920319 6.595972 37 1 0 1.619119 4.621714 9.947166 38 1 0 1.191529 5.359513 11.987044 39 1 0 0.562472 6.197423 14.202315 40 1 0 0.636523 10.235977 12.710077 41 1 0 1.268480 9.385573 10.469766 42 1 0 4.668003 8.597195 4.970532 43 1 0 4.998713 6.932096 5.515100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060594 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799152 4.441008 4.571679 0.966543 0.000000 6 N 6.810120 5.668604 5.611160 4.194176 4.765853 7 N 6.490659 5.410734 3.612736 4.005720 4.648601 8 N 5.286454 5.479110 3.704666 2.858754 3.632378 9 N 2.601601 7.617738 4.740275 4.200511 4.263270 10 N 9.340380 14.577850 11.584307 11.709327 11.636438 11 C 7.241161 5.501699 4.854559 4.595957 5.169857 12 C 5.540851 5.628302 4.973947 3.035177 3.737540 13 C 4.252012 5.830474 2.983210 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525932 3.617724 2.362279 2.463943 2.523165 16 C 5.027903 2.346032 3.632018 2.790917 2.478404 17 C 6.311521 1.347095 4.089987 4.177307 3.810504 18 C 7.048922 2.372398 3.624307 5.064249 4.818960 19 C 6.719475 3.629464 2.369356 4.898543 4.852067 20 C 5.545600 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803028 2.867073 2.393048 2.697841 22 C 1.769250 6.642363 4.177082 2.860972 2.989474 23 C 1.680796 8.372723 6.592480 4.418931 4.366413 24 C 2.560247 8.511934 6.059134 4.890758 4.877703 25 C 3.989369 9.735108 7.067090 6.350120 6.313189 26 C 4.673012 10.798711 8.420031 7.290134 7.217870 27 C 6.051740 11.974382 9.437327 8.631267 8.551703 28 C 6.758032 12.190206 9.294651 9.125738 9.065014 29 C 6.313457 11.265798 8.093150 8.402046 8.371050 30 C 5.006630 10.011877 6.888740 7.019509 7.004827 31 C 8.181779 13.498069 10.540468 10.550434 10.482268 32 H 8.287134 5.793914 5.429766 5.613582 6.125570 33 H 4.975817 6.014507 5.567982 2.730964 3.430482 34 H 4.736791 2.554546 4.532843 2.450270 1.971213 35 H 8.040354 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091034 2.197066 3.374685 3.660617 37 H 2.414052 9.141372 7.660415 5.190175 5.092492 38 H 4.382150 10.827248 8.803133 7.130237 7.041973 39 H 6.736117 12.823554 10.462718 9.411526 9.314574 40 H 7.149984 11.630230 8.229006 9.037237 9.019677 41 H 4.964121 9.353791 5.950228 6.595797 6.614330 42 H 4.915194 6.231101 2.319000 3.301506 4.064215 43 H 3.896490 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929329 6.025307 0.000000 10 N 15.551499 14.356898 13.522655 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205803 1.345761 6.786724 14.303352 13 C 3.592297 2.430310 1.440389 4.667907 12.103734 14 C 4.337844 3.386832 2.477406 3.778009 11.369505 15 C 4.484950 3.304165 2.947598 4.639546 12.053984 16 C 4.470681 3.855124 3.565057 5.563300 12.892788 17 C 5.183194 4.477015 4.553466 6.595853 13.670312 18 C 5.880340 4.692807 5.039057 6.838387 13.650735 19 C 5.869876 4.233078 4.612009 6.140414 12.897850 20 C 5.192196 3.495020 3.581943 5.041731 12.115813 21 C 5.764428 4.599137 3.765501 2.377520 9.926266 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440688 7.954818 6.795588 2.303909 7.769471 24 C 8.856844 8.010772 6.990414 1.335829 6.853889 25 C 10.279972 9.321070 8.355247 2.435633 5.383617 26 C 11.269800 10.483341 9.437164 3.713668 4.829004 27 C 12.590110 11.707278 10.705886 4.855388 3.506362 28 C 13.001993 11.894173 11.008789 5.056401 2.591694 29 C 12.161583 10.889676 10.103464 4.214292 3.507998 30 C 10.792309 9.567182 8.752184 2.829925 4.828909 31 C 14.406513 13.246619 12.391552 6.454446 1.162050 32 H 2.151231 2.099171 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573985 13.991210 34 H 4.291985 4.220802 3.696803 5.770757 13.118154 35 H 6.711775 5.591354 6.048736 7.763094 14.319456 36 H 6.271076 4.752662 4.175272 2.554825 9.726328 37 H 9.155214 8.850607 7.639329 3.340613 7.706688 38 H 11.112722 10.540595 9.409511 4.073008 5.627612 39 H 13.384526 12.610529 11.561274 5.818396 3.488867 40 H 12.663833 11.238471 10.557791 4.853405 3.490798 41 H 10.203336 8.824285 8.115010 2.468968 5.647608 42 H 4.204853 2.496856 2.051497 4.771779 11.977929 43 H 3.976945 3.229458 2.076828 4.558862 11.818891 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769864 2.560141 1.561567 0.000000 16 C 4.344735 3.973157 3.596002 2.563570 1.398167 17 C 4.845682 4.977282 4.736174 3.831991 2.395749 18 C 5.237579 5.728981 5.113321 4.359612 2.798073 19 C 5.075624 5.575955 4.447021 3.867067 2.435270 20 C 4.529586 4.650717 3.164234 2.587571 1.395662 21 C 5.668718 4.637635 2.492365 1.477787 2.424130 22 C 6.825066 5.510217 3.564092 2.565697 3.609125 23 C 8.803740 7.155578 5.615328 4.720236 5.829929 24 C 9.012401 7.591640 5.669801 4.785901 5.750678 25 C 10.377494 9.017235 6.990703 6.156732 7.027681 26 C 11.481349 9.980408 8.107611 7.287127 8.231580 27 C 12.749038 11.304271 9.344446 8.548166 9.429197 28 C 13.017461 11.747241 9.604989 8.834261 9.585803 29 C 12.061739 10.948359 8.689269 7.934576 8.580564 30 C 10.717786 9.578394 7.347666 6.561147 7.249824 31 C 14.391940 13.155538 10.978046 10.229298 10.940311 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845310 3.366102 4.164411 34 H 4.495544 3.750862 3.838001 2.795637 2.181880 35 H 6.026125 6.686829 6.188925 5.445016 3.883761 36 H 5.947975 5.246298 2.895054 2.195119 2.667064 37 H 9.627050 7.870239 6.525518 5.665560 6.792376 38 H 11.451135 9.812784 8.150127 7.331386 8.366532 39 H 13.614292 12.086454 10.224066 9.433936 10.358443 40 H 12.455961 11.492153 9.143862 8.431389 8.956574 41 H 10.017142 9.040446 6.715095 5.953646 6.519449 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765267 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541372 4.670020 4.969601 4.268685 2.993037 22 C 4.481460 5.647093 6.067358 5.479540 4.284595 23 C 6.415126 7.602562 8.202278 7.778005 6.647909 24 C 6.527358 7.605169 7.972868 7.379803 6.293844 25 C 7.833030 8.820709 9.069362 8.415768 7.410306 26 C 8.945498 9.968904 10.312534 9.731078 8.717369 27 C 10.172278 11.132139 11.385250 10.759616 9.804033 28 C 10.416557 11.275393 11.357631 10.636011 9.763150 29 C 9.485412 10.280716 10.247322 9.451908 8.621116 30 C 8.160720 9.013759 9.047722 8.270407 7.369642 31 C 11.776429 12.586936 12.608365 11.867121 11.047792 32 H 5.000561 5.242007 5.486607 5.394493 5.087169 33 H 4.300762 5.449139 6.348505 6.247002 5.236288 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896541 2.686669 37 H 7.272512 8.466183 9.145161 8.792226 7.676631 38 H 8.983713 10.075541 10.557784 10.066847 9.009464 39 H 11.049078 12.032678 12.346974 11.765489 10.798831 40 H 9.907614 10.605638 10.431892 9.570220 8.831503 41 H 7.504000 8.289238 8.208429 7.354863 6.493245 42 H 4.066162 5.018121 5.097425 4.181101 2.926800 43 H 4.458998 5.692745 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019100 2.506587 1.400873 27 C 7.218997 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216953 4.262233 2.791924 29 C 6.472039 5.549028 4.971951 3.755124 2.420680 30 C 5.105839 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621200 5.691853 4.221568 32 H 6.597226 7.805572 9.842312 10.005826 11.351616 33 H 4.647158 5.271562 6.603281 7.213133 8.658104 34 H 3.873561 4.588299 6.223335 6.566669 7.935347 35 H 6.005840 7.061413 9.143259 8.881434 9.916273 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202558 4.841420 2.712798 2.746678 2.167458 39 H 8.153574 6.872705 5.057052 4.651567 3.403768 40 H 6.954631 6.192111 5.917925 4.623381 3.405000 41 H 4.477434 3.778540 4.072691 2.667574 2.149547 42 H 2.693317 3.888082 6.087810 5.899808 7.096054 43 H 2.770719 3.486270 5.205690 5.384650 6.699875 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487123 13.738617 13.958707 12.959217 11.629327 33 H 9.507002 10.858708 11.417695 10.729375 9.360742 34 H 8.931411 10.213092 10.598284 9.781511 8.437793 35 H 11.154261 12.180959 12.101126 10.975355 9.830819 36 H 6.252445 7.325325 7.314282 6.223409 4.923610 37 H 2.884834 4.218144 5.266989 5.308239 4.319975 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300039 9.451093 9.560139 8.541028 7.253101 43 H 7.708959 8.959696 9.316914 8.507559 7.182060 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836398 4.164470 0.000000 34 H 11.984571 5.223723 3.852471 0.000000 35 H 13.308244 6.126478 7.329371 4.260448 0.000000 36 H 8.632010 6.781995 5.425806 4.510810 5.821532 37 H 6.598425 10.681204 7.211786 6.970728 10.070349 38 H 4.576424 12.486615 9.235765 8.839543 11.427232 39 H 2.672291 14.623039 11.574811 11.020938 13.143146 40 H 2.674147 13.303368 11.360107 10.304233 11.102511 41 H 4.593617 10.882881 8.934941 7.896145 8.979065 42 H 10.883982 4.586867 3.829267 4.541592 6.136186 43 H 10.691776 5.131900 2.758223 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607662 2.210946 0.000000 39 H 8.326285 4.658933 2.450557 0.000000 40 H 6.548040 6.333966 4.960918 4.306063 0.000000 41 H 4.115059 4.805249 4.303163 4.959302 2.478216 42 H 2.668476 7.061659 8.473481 10.384609 8.879133 43 H 3.314865 6.033468 7.671618 9.782008 9.039471 41 42 43 41 H 0.000000 42 H 6.513054 0.000000 43 H 6.669550 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167520 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475406268 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.000050 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 956. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2027 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2988 859. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000154 0.000000072 0.000000202 2 9 -0.000001516 -0.000000401 0.000000717 3 9 -0.000000502 -0.000000206 -0.000000439 4 8 -0.000000573 -0.000000198 -0.000000024 5 1 -0.000000572 -0.000000150 0.000000254 6 7 -0.000001513 -0.000000541 -0.000000744 7 7 -0.000001227 -0.000000494 -0.000000835 8 7 -0.000000953 -0.000000398 -0.000000686 9 7 0.000000548 0.000000189 -0.000000004 10 7 0.000002579 0.000000832 0.000000509 11 6 -0.000001521 -0.000000481 -0.000000849 12 6 -0.000001179 -0.000000381 -0.000000579 13 6 -0.000000632 -0.000000253 -0.000000613 14 6 -0.000000463 -0.000000121 -0.000000177 15 6 -0.000000743 -0.000000289 0.000000044 16 6 -0.000001046 -0.000000255 0.000000258 17 6 -0.000001293 -0.000000339 0.000000431 18 6 -0.000001209 -0.000000357 0.000000331 19 6 -0.000000989 -0.000000333 0.000000040 20 6 -0.000000800 -0.000000187 -0.000000140 21 6 -0.000000125 -0.000000071 -0.000000173 22 6 0.000000187 0.000000084 0.000000073 23 6 0.000000622 0.000000218 0.000000269 24 6 0.000000714 0.000000223 0.000000265 25 6 0.000001179 0.000000392 0.000000289 26 6 0.000001453 0.000000470 0.000000385 27 6 0.000001801 0.000000631 0.000000492 28 6 0.000001904 0.000000600 0.000000371 29 6 0.000001596 0.000000525 0.000000286 30 6 0.000001250 0.000000386 0.000000186 31 6 0.000002258 0.000000736 0.000000444 32 1 -0.000001788 -0.000000635 -0.000000930 33 1 -0.000001026 -0.000000359 -0.000000509 34 1 -0.000001085 -0.000000297 0.000000399 35 1 -0.000001430 -0.000000400 0.000000487 36 1 -0.000000056 -0.000000025 -0.000000233 37 1 0.000000780 0.000000257 0.000000429 38 1 0.000001386 0.000000442 0.000000450 39 1 0.000002018 0.000000668 0.000000563 40 1 0.000001689 0.000000529 0.000000197 41 1 0.000001036 0.000000332 0.000000089 42 1 -0.000000499 -0.000000228 -0.000000789 43 1 -0.000000411 -0.000000186 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002579 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000019 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= 4.23D-11 DEPred=-4.82D-12 R=-8.77D+00 Trust test=-8.77D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-6.82018431D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 -0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11307 A7 2.25318 -0.00000 0.00000 -0.00000 -0.00000 2.25318 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 -0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 -0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 -0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 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A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00001 -0.00001 3.13751 D5 -2.86446 0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 -0.00000 0.00000 -0.00000 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-3.08017 0.00000 0.00000 0.00000 0.00000 -3.08017 D28 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00794 D29 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D30 1.14861 -0.00000 0.00000 -0.00000 -0.00000 1.14861 D31 -0.97064 -0.00000 0.00000 -0.00000 -0.00000 -0.97064 D32 -3.01505 -0.00000 0.00000 -0.00000 -0.00000 -3.01505 D33 -3.04476 -0.00000 0.00000 -0.00000 -0.00000 -3.04476 D34 1.11917 -0.00000 0.00000 -0.00000 -0.00000 1.11917 D35 -0.92523 0.00000 0.00000 -0.00000 -0.00000 -0.92524 D36 -0.95396 -0.00000 0.00000 -0.00000 -0.00000 -0.95396 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16557 0.00000 0.00000 -0.00000 -0.00000 1.16557 D39 -0.04179 0.00000 0.00000 -0.00000 -0.00000 -0.04179 D40 -3.12766 0.00000 0.00000 -0.00000 -0.00000 -3.12766 D41 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 D42 -1.08076 -0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17969 0.00000 0.00000 -0.00000 -0.00000 -2.17969 D44 1.01763 -0.00000 0.00000 -0.00000 -0.00000 1.01763 D45 0.10065 0.00000 0.00000 0.00001 0.00001 0.10065 D46 -3.03392 0.00000 0.00000 0.00000 0.00000 -3.03392 D47 -1.94677 0.00000 0.00000 0.00001 0.00001 -1.94676 D48 1.20185 0.00000 0.00000 0.00000 0.00000 1.20185 D49 2.23870 0.00000 0.00000 0.00001 0.00001 2.23870 D50 -0.89587 0.00000 0.00000 0.00000 0.00000 -0.89587 D51 -3.10981 0.00000 0.00000 -0.00000 -0.00000 -3.10981 D52 -0.02704 0.00000 0.00000 0.00000 0.00000 -0.02704 D53 -0.02174 0.00000 0.00000 -0.00000 -0.00000 -0.02174 D54 3.06102 0.00000 0.00000 0.00000 0.00000 3.06102 D55 0.05271 0.00000 0.00000 0.00000 0.00000 0.05271 D56 -3.12603 0.00000 0.00000 0.00000 0.00000 -3.12603 D57 -3.03419 0.00000 0.00000 0.00000 0.00000 -3.03418 D58 0.07026 -0.00000 0.00000 0.00000 0.00000 0.07026 D59 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D60 -0.05385 -0.00000 0.00000 -0.00000 -0.00000 -0.05385 D61 0.05274 -0.00000 0.00000 -0.00000 -0.00000 0.05274 D62 -3.13896 -0.00000 0.00000 -0.00000 -0.00000 -3.13896 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08437 0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 -0.00000 -0.00000 3.05114 D69 3.06302 -0.00000 0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 -0.00000 -0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00000 -0.00000 0.08269 D72 -3.11815 -0.00000 0.00000 -0.00001 -0.00001 -3.11816 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13213 -0.00000 0.00000 0.00001 0.00001 -3.13212 D78 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00026 D79 -3.09286 0.00000 0.00000 0.00008 0.00008 -3.09278 D80 0.04955 0.00000 0.00000 0.00008 0.00008 0.04962 D81 0.05901 0.00000 0.00000 0.00008 0.00008 0.05909 D82 -3.08177 0.00000 0.00000 0.00008 0.00008 -3.08169 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.057353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200589 5.357297 7.722653 2 9 0 -0.349910 7.417969 1.469600 3 9 0 2.952309 10.149495 4.814118 4 8 0 2.729730 5.925649 5.047757 5 1 0 1.785119 5.732440 4.980041 6 7 0 5.158139 6.088269 1.631987 7 7 0 4.906023 8.150104 2.525592 8 7 0 4.745843 7.199211 3.471115 9 7 0 1.882671 7.727846 8.746252 10 7 0 -0.105220 9.146643 15.942553 11 6 0 5.151705 7.433651 1.444596 12 6 0 4.894486 5.980059 2.920983 13 6 0 4.414070 7.548994 4.828429 14 6 0 2.914214 7.317103 5.135080 15 6 0 2.014237 8.094536 4.123087 16 6 0 1.193727 7.391122 3.236046 17 6 0 0.433839 8.105596 2.322578 18 6 0 0.417241 9.501118 2.306402 19 6 0 1.256610 10.199072 3.160034 20 6 0 2.045128 9.486327 4.023919 21 6 0 2.562527 7.842269 6.470884 22 6 0 2.206044 7.121809 7.593363 23 6 0 1.769399 5.504774 9.340492 24 6 0 1.643075 6.851461 9.725530 25 6 0 1.270718 7.321068 11.068397 26 6 0 1.070146 6.427768 12.128696 27 6 0 0.716195 6.893109 13.384931 28 6 0 0.558542 8.268830 13.596121 29 6 0 0.758815 9.171480 12.542719 30 6 0 1.112016 8.695792 11.291379 31 6 0 0.192538 8.752919 14.890565 32 1 0 5.339643 7.900368 0.486934 33 1 0 4.803683 5.067483 3.491983 34 1 0 1.168349 6.308374 3.198586 35 1 0 -0.298565 9.996223 1.649602 36 1 0 2.576517 8.920320 6.595971 37 1 0 1.619079 4.621717 9.947159 38 1 0 1.191690 5.359524 11.987079 39 1 0 0.562639 6.197428 14.202355 40 1 0 0.636376 10.235963 12.710049 41 1 0 1.268324 9.385564 10.469732 42 1 0 4.668006 8.597178 4.970539 43 1 0 4.998696 6.932076 5.515111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060602 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799155 4.441008 4.571678 0.966543 0.000000 6 N 6.810113 5.668604 5.611168 4.194174 4.765852 7 N 6.490654 5.410728 3.612744 4.005717 4.648598 8 N 5.286449 5.479107 3.704672 2.858753 3.632376 9 N 2.601601 7.617750 4.740274 4.200511 4.263274 10 N 9.340378 14.577880 11.584312 11.709327 11.636445 11 C 7.241156 5.501695 4.854568 4.595955 5.169854 12 C 5.540844 5.628303 4.973953 3.035176 3.737539 13 C 4.252008 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617725 2.362279 2.463943 2.523165 16 C 5.027909 2.346032 3.632017 2.790917 2.478405 17 C 6.311527 1.347095 4.089987 4.177307 3.810504 18 C 7.048926 2.372398 3.624307 5.064249 4.818959 19 C 6.719477 3.629464 2.369356 4.898543 4.852066 20 C 5.545601 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803031 2.867072 2.393048 2.697842 22 C 1.769251 6.642371 4.177080 2.860971 2.989478 23 C 1.680796 8.372737 6.592478 4.418930 4.366418 24 C 2.560246 8.511951 6.059133 4.890757 4.877709 25 C 3.989368 9.735129 7.067090 6.350120 6.313195 26 C 4.673010 10.798768 8.420026 7.290133 7.217890 27 C 6.051738 11.974438 9.437324 8.631267 8.551720 28 C 6.758030 12.190233 9.294655 9.125738 9.065021 29 C 6.313456 11.265791 8.093158 8.402046 8.371044 30 C 5.006629 10.011863 6.888747 7.019509 7.004820 31 C 8.181776 13.498098 10.540472 10.550434 10.482275 32 H 8.287129 5.793907 5.429775 5.613579 6.125567 33 H 4.975808 6.014511 5.567987 2.730964 3.430483 34 H 4.736797 2.554546 4.532843 2.450270 1.971214 35 H 8.040358 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091036 2.197064 3.374685 3.660617 37 H 2.414053 9.141387 7.660414 5.190175 5.092498 38 H 4.382146 10.827331 8.803123 7.130235 7.042003 39 H 6.736114 12.823632 10.462713 9.411526 9.314599 40 H 7.149983 11.630200 8.229019 9.037237 9.019665 41 H 4.964121 9.353742 5.950241 6.595797 6.614310 42 H 4.915191 6.231098 2.319002 3.301506 4.064215 43 H 3.896483 6.723826 3.876968 2.525771 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001855 6.929328 6.025303 0.000000 10 N 15.551492 14.356898 13.522650 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786719 14.303343 13 C 3.592297 2.430310 1.440389 4.667903 12.103728 14 C 4.337844 3.386831 2.477406 3.778010 11.369507 15 C 4.484953 3.304165 2.947599 4.639550 12.053996 16 C 4.470682 3.855120 3.565055 5.563309 12.892807 17 C 5.183197 4.477011 4.553466 6.595863 13.670337 18 C 5.880348 4.692808 5.039060 6.838395 13.650760 19 C 5.869885 4.233084 4.612014 6.140420 12.897868 20 C 5.192204 3.495025 3.581948 5.041734 12.115825 21 C 5.764429 4.599138 3.765501 2.377520 9.926268 22 C 6.732093 5.833488 4.842468 1.342015 8.896678 23 C 8.440679 7.954813 6.795580 2.303909 7.769468 24 C 8.856837 8.010768 6.990407 1.335829 6.853888 25 C 10.279965 9.321066 8.355240 2.435634 5.383617 26 C 11.269776 10.483320 9.437138 3.713667 4.829004 27 C 12.590088 11.707260 10.705862 4.855387 3.506362 28 C 13.001986 11.894171 11.008783 5.056403 2.591694 29 C 12.161592 10.889691 10.103476 4.214296 3.507998 30 C 10.792318 9.567199 8.752198 2.829929 4.828909 31 C 14.406507 13.246618 12.391546 6.454448 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433987 33 H 2.151099 3.232173 2.132615 6.573979 13.991197 34 H 4.291981 4.220794 3.696799 5.770767 13.118172 35 H 6.711783 5.591355 6.048738 7.763104 14.319484 36 H 6.271079 4.752664 4.175274 2.554825 9.726332 37 H 9.155206 8.850603 7.639323 3.340612 7.706680 38 H 11.112682 10.540557 9.409468 4.073003 5.627613 39 H 13.384495 12.610501 11.561240 5.818395 3.488867 40 H 12.663853 11.238499 10.557816 4.853410 3.490797 41 H 10.203360 8.824318 8.115042 2.468974 5.647608 42 H 4.204853 2.496857 2.051497 4.771775 11.977925 43 H 3.976944 3.229459 2.076827 4.558853 11.818876 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465218 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177893 3.769867 2.560141 1.561567 0.000000 16 C 4.344732 3.973158 3.596001 2.563570 1.398167 17 C 4.845681 4.977286 4.736173 3.831991 2.395750 18 C 5.237584 5.728987 5.113321 4.359612 2.798074 19 C 5.075632 5.575962 4.447022 3.867067 2.435271 20 C 4.529593 4.650724 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825064 5.510213 3.564089 2.565697 3.609128 23 C 8.803734 7.155568 5.615321 4.720235 5.829933 24 C 9.012396 7.591631 5.669794 4.785900 5.750683 25 C 10.377490 9.017226 6.990696 6.156732 7.027689 26 C 11.481329 9.980380 8.107582 7.287123 8.231597 27 C 12.749021 11.304246 9.344420 8.548163 9.429214 28 C 13.017459 11.747232 9.604983 8.834262 9.585812 29 C 12.061752 10.948367 8.689282 7.934581 8.580565 30 C 10.717799 9.578403 7.347682 6.561152 7.249822 31 C 14.391938 13.155529 10.978039 10.229299 10.940321 32 H 1.081787 3.132148 4.452946 5.275241 4.931292 33 H 3.148279 1.080315 2.845309 3.366103 4.164415 34 H 4.495537 3.750860 3.837998 2.795637 2.181880 35 H 6.026131 6.686835 6.188926 5.445016 3.883761 36 H 5.947978 5.246299 2.895055 2.195119 2.667065 37 H 9.627044 7.870230 6.525513 5.665560 6.792380 38 H 11.451099 9.812739 8.150079 7.331377 8.366555 39 H 13.614264 12.086418 10.224028 9.433931 10.358465 40 H 12.455986 11.492173 9.143889 8.431396 8.956569 41 H 10.017170 9.040472 6.715133 5.953654 6.519436 42 H 3.744334 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541374 4.670022 4.969602 4.268685 2.993036 22 C 4.481466 5.647099 6.067362 5.479542 4.284597 23 C 6.415136 7.602573 8.202287 7.778010 6.647912 24 C 6.527369 7.605183 7.972879 7.379810 6.293848 25 C 7.833044 8.820726 9.069377 8.415778 7.410313 26 C 8.945532 9.968949 10.312576 9.731105 8.717384 27 C 10.172311 11.132183 11.385292 10.759645 9.804049 28 C 10.416573 11.275415 11.357652 10.636026 9.763160 29 C 9.485409 10.280710 10.247317 9.451906 8.621118 30 C 8.160713 9.013748 9.047710 8.270401 7.369641 31 C 11.776446 12.586960 12.608388 11.867138 11.047803 32 H 5.000557 5.242006 5.486612 5.394503 5.087177 33 H 4.300766 5.449145 6.348512 6.247009 5.236294 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837375 3.896540 2.686669 37 H 7.272521 8.466194 9.145170 8.792231 7.676634 38 H 8.983762 10.075606 10.557844 10.066884 9.009482 39 H 11.049123 12.032739 12.347032 11.765527 10.798851 40 H 9.907598 10.605614 10.431869 9.570206 8.831500 41 H 7.503971 8.289198 8.208389 7.354837 6.493234 42 H 4.066160 5.018119 5.097424 4.181102 2.926801 43 H 4.458997 5.692744 6.155121 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019871 4.726648 3.019098 2.506586 1.400873 27 C 7.218995 5.984497 4.403885 3.775190 2.420118 28 C 7.413968 6.329536 5.216950 4.262232 2.791923 29 C 6.472044 5.549031 4.971948 3.755124 2.420680 30 C 5.105845 4.165290 3.797461 2.476987 1.401704 31 C 8.794155 7.743634 6.621197 5.691852 4.221567 32 H 6.597227 7.805571 9.842307 10.005822 11.351613 33 H 4.647157 5.271556 6.603269 7.213122 8.658091 34 H 3.873564 4.588306 6.223346 6.566681 7.935361 35 H 6.005841 7.061418 9.143270 8.881447 9.916290 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202550 4.841415 2.712797 2.746676 2.167458 39 H 8.153570 6.872702 5.057050 4.651566 3.403768 40 H 6.954640 6.192115 5.917922 4.623381 3.405000 41 H 4.477445 3.778545 4.072688 2.667574 2.149547 42 H 2.693318 3.888081 6.087805 5.899802 7.096048 43 H 2.770717 3.486264 5.205679 5.384637 6.699861 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487105 13.738602 13.958707 12.959231 11.629341 33 H 9.506970 10.858678 11.417682 10.729379 9.360748 34 H 8.931447 10.213127 10.598301 9.781508 8.437785 35 H 11.154311 12.181010 12.101150 10.975347 9.830805 36 H 6.252441 7.325323 7.314285 6.223418 4.923620 37 H 2.884831 4.218139 5.266982 5.308232 4.319968 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145392 1.084122 42 H 8.300009 9.451066 9.560134 8.541048 7.253123 43 H 7.708913 8.959654 9.316899 8.507573 7.182078 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836384 4.164470 0.000000 34 H 11.984588 5.223715 3.852473 0.000000 35 H 13.308271 6.126484 7.329378 4.260448 0.000000 36 H 8.632014 6.781999 5.425806 4.510812 5.821532 37 H 6.598417 10.681199 7.211775 6.970738 10.070359 38 H 4.576425 12.486583 9.235715 8.839596 11.427304 39 H 2.672291 14.623015 11.574770 11.020985 13.143216 40 H 2.674147 13.303393 11.360122 10.304216 11.102481 41 H 4.593617 10.882909 8.934964 7.896116 8.979017 42 H 10.883978 4.586868 3.829267 4.541589 6.136186 43 H 10.691762 5.131900 2.758221 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607652 2.210949 0.000000 39 H 8.326280 4.658930 2.450559 0.000000 40 H 6.548054 6.333958 4.960919 4.306063 0.000000 41 H 4.115076 4.805242 4.303163 4.959302 2.478216 42 H 2.668478 7.061656 8.473429 10.384569 8.879170 43 H 3.314864 6.033458 7.671544 9.781949 9.039505 41 42 43 41 H 0.000000 42 H 6.513103 0.000000 43 H 6.669599 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167523 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6472815068 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000075 0.000042 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2664 625. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2988 859. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000193 0.000000070 0.000000156 2 9 -0.000001550 -0.000000405 0.000000726 3 9 -0.000000531 -0.000000177 -0.000000424 4 8 -0.000000551 -0.000000131 -0.000000006 5 1 -0.000000620 -0.000000167 0.000000283 6 7 -0.000001522 -0.000000517 -0.000000680 7 7 -0.000001205 -0.000000389 -0.000000767 8 7 -0.000000997 -0.000000300 -0.000000713 9 7 0.000000475 0.000000140 0.000000181 10 7 0.000002568 0.000000827 0.000000484 11 6 -0.000001558 -0.000000638 -0.000000790 12 6 -0.000001146 -0.000000438 -0.000000677 13 6 -0.000000503 -0.000000217 -0.000000661 14 6 -0.000000563 -0.000000251 -0.000000226 15 6 -0.000000797 -0.000000185 -0.000000056 16 6 -0.000001030 -0.000000340 0.000000324 17 6 -0.000001230 -0.000000341 0.000000467 18 6 -0.000001293 -0.000000342 0.000000318 19 6 -0.000000990 -0.000000265 0.000000007 20 6 -0.000000725 -0.000000318 -0.000000136 21 6 -0.000000107 -0.000000003 -0.000000059 22 6 0.000000173 -0.000000004 -0.000000043 23 6 0.000000639 0.000000218 0.000000317 24 6 0.000000857 0.000000295 0.000000109 25 6 0.000001132 0.000000355 0.000000251 26 6 0.000001409 0.000000488 0.000000442 27 6 0.000001798 0.000000523 0.000000425 28 6 0.000001880 0.000000625 0.000000411 29 6 0.000001655 0.000000516 0.000000208 30 6 0.000001264 0.000000432 0.000000221 31 6 0.000002275 0.000000746 0.000000497 32 1 -0.000001800 -0.000000627 -0.000000901 33 1 -0.000001016 -0.000000367 -0.000000549 34 1 -0.000001054 -0.000000284 0.000000376 35 1 -0.000001384 -0.000000374 0.000000485 36 1 -0.000000053 -0.000000050 -0.000000224 37 1 0.000000772 0.000000302 0.000000374 38 1 0.000001340 0.000000486 0.000000485 39 1 0.000002000 0.000000665 0.000000576 40 1 0.000001700 0.000000549 0.000000208 41 1 0.000001054 0.000000322 0.000000110 42 1 -0.000000551 -0.000000233 -0.000000788 43 1 -0.000000407 -0.000000199 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002568 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000027 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= -9.00D-11 DEPred=-1.06D-11 R= 8.52D+00 Trust test= 8.52D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.18492980D-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: 0.44070 0.55930 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 -0.00000 0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 -0.00000 0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 -0.00000 0.00000 2.54312 R12 2.72194 -0.00000 -0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 -0.00000 0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 -0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 -0.00000 0.00000 -0.00000 2.05569 R20 2.06483 0.00000 -0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 0.00000 2.95093 R22 2.79261 0.00000 -0.00000 0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 -0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 0.00000 2.63752 R28 2.61873 0.00000 -0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 -0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 0.00000 2.60899 R32 2.05106 -0.00000 -0.00000 0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 -0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 -0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 -0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 -0.00000 0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 -0.00000 0.00000 1.90745 A3 1.78742 -0.00000 -0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 -0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11307 -0.00000 -0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 -0.00000 0.00000 1.95705 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 -0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 -0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 -0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 -0.00000 0.00000 -0.00000 1.95345 A16 1.87898 0.00000 -0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 -0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 -0.00000 0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 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0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14059 0.00000 -0.00000 0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.171837D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200608 5.357296 7.722658 2 9 0 -0.349918 7.417948 1.469612 3 9 0 2.952300 10.149495 4.814115 4 8 0 2.729744 5.925647 5.047760 5 1 0 1.785133 5.732434 4.980047 6 7 0 5.158139 6.088283 1.631980 7 7 0 4.906018 8.150116 2.525587 8 7 0 4.745844 7.199222 3.471111 9 7 0 1.882676 7.727844 8.746253 10 7 0 -0.105233 9.146649 15.942547 11 6 0 5.151699 7.433665 1.444590 12 6 0 4.894491 5.980070 2.920977 13 6 0 4.414074 7.549002 4.828425 14 6 0 2.914220 7.317102 5.135081 15 6 0 2.014236 8.094530 4.123090 16 6 0 1.193725 7.391111 3.236053 17 6 0 0.433831 8.105580 2.322586 18 6 0 0.417227 9.501102 2.306408 19 6 0 1.256596 10.199061 3.160035 20 6 0 2.045120 9.486321 4.023920 21 6 0 2.562534 7.842268 6.470885 22 6 0 2.206054 7.121808 7.593365 23 6 0 1.769415 5.504773 9.340495 24 6 0 1.643083 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070097 6.427765 12.128684 27 6 0 0.716142 6.893108 13.384918 28 6 0 0.558537 8.268833 13.596118 29 6 0 0.758860 9.171485 12.542727 30 6 0 1.112064 8.695795 11.291388 31 6 0 0.192529 8.752923 14.890560 32 1 0 5.339632 7.900384 0.486928 33 1 0 4.803694 5.067493 3.491976 34 1 0 1.168352 6.308363 3.198595 35 1 0 -0.298583 9.996203 1.649609 36 1 0 2.576519 8.920320 6.595971 37 1 0 1.619102 4.621715 9.947163 38 1 0 1.191601 5.359518 11.987059 39 1 0 0.562546 6.197425 14.202333 40 1 0 0.636458 10.235971 12.710065 41 1 0 1.268411 9.385569 10.469751 42 1 0 4.668004 8.597187 4.970535 43 1 0 4.998705 6.932087 5.515105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060598 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799153 4.441008 4.571678 0.966543 0.000000 6 N 6.810117 5.668604 5.611163 4.194175 4.765853 7 N 6.490657 5.410731 3.612739 4.005719 4.648600 8 N 5.286451 5.479108 3.704669 2.858754 3.632377 9 N 2.601601 7.617744 4.740275 4.200511 4.263272 10 N 9.340379 14.577864 11.584309 11.709327 11.636441 11 C 7.241159 5.501697 4.854563 4.595956 5.169856 12 C 5.540848 5.628302 4.973950 3.035177 3.737540 13 C 4.252010 5.830473 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617725 2.362279 2.463943 2.523165 16 C 5.027906 2.346032 3.632018 2.790917 2.478405 17 C 6.311524 1.347095 4.089987 4.177307 3.810504 18 C 7.048924 2.372398 3.624307 5.064249 4.818960 19 C 6.719477 3.629464 2.369356 4.898543 4.852067 20 C 5.545601 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803030 2.867072 2.393048 2.697841 22 C 1.769251 6.642367 4.177081 2.860971 2.989476 23 C 1.680796 8.372730 6.592479 4.418930 4.366415 24 C 2.560246 8.511942 6.059133 4.890757 4.877706 25 C 3.989369 9.735118 7.067090 6.350120 6.313191 26 C 4.673011 10.798737 8.420029 7.290133 7.217879 27 C 6.051739 11.974408 9.437326 8.631267 8.551710 28 C 6.758031 12.190219 9.294653 9.125738 9.065017 29 C 6.313457 11.265795 8.093153 8.402046 8.371047 30 C 5.006630 10.011871 6.888743 7.019509 7.004824 31 C 8.181778 13.498083 10.540469 10.550434 10.482271 32 H 8.287132 5.793910 5.429770 5.613581 6.125569 33 H 4.975813 6.014508 5.567984 2.730963 3.430483 34 H 4.736794 2.554546 4.532843 2.450270 1.971214 35 H 8.040356 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091035 2.197065 3.374685 3.660617 37 H 2.414053 9.141379 7.660414 5.190175 5.092494 38 H 4.382148 10.827285 8.803129 7.130236 7.041986 39 H 6.736116 12.823589 10.462716 9.411526 9.314585 40 H 7.149983 11.630218 8.229011 9.037237 9.019671 41 H 4.964121 9.353770 5.950234 6.595797 6.614321 42 H 4.915192 6.231100 2.319001 3.301506 4.064215 43 H 3.896486 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929328 6.025305 0.000000 10 N 15.551496 14.356898 13.522653 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205802 1.345761 6.786722 14.303348 13 C 3.592297 2.430310 1.440389 4.667905 12.103731 14 C 4.337844 3.386831 2.477406 3.778010 11.369505 15 C 4.484951 3.304165 2.947598 4.639548 12.053990 16 C 4.470681 3.855122 3.565056 5.563304 12.892797 17 C 5.183195 4.477013 4.553465 6.595858 13.670324 18 C 5.880343 4.692807 5.039058 6.838391 13.650747 19 C 5.869879 4.233081 4.612011 6.140417 12.897859 20 C 5.192199 3.495022 3.581945 5.041732 12.115819 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732095 5.833489 4.842469 1.342015 8.896677 23 C 8.440684 7.954815 6.795584 2.303909 7.769469 24 C 8.856841 8.010770 6.990411 1.335829 6.853888 25 C 10.279969 9.321068 8.355244 2.435633 5.383617 26 C 11.269789 10.483332 9.437152 3.713668 4.829004 27 C 12.590100 11.707270 10.705875 4.855388 3.506362 28 C 13.001990 11.894172 11.008787 5.056402 2.591694 29 C 12.161587 10.889683 10.103469 4.214294 3.507998 30 C 10.792313 9.567189 8.752190 2.829927 4.828909 31 C 14.406510 13.246618 12.391549 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573982 13.991204 34 H 4.291983 4.220798 3.696801 5.770762 13.118163 35 H 6.711778 5.591354 6.048736 7.763099 14.319469 36 H 6.271077 4.752663 4.175273 2.554825 9.726330 37 H 9.155210 8.850605 7.639326 3.340612 7.706685 38 H 11.112704 10.540578 9.409492 4.073006 5.627612 39 H 13.384512 12.610517 11.561259 5.818396 3.488867 40 H 12.663842 11.238483 10.557802 4.853407 3.490798 41 H 10.203346 8.824299 8.115024 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771777 11.977927 43 H 3.976944 3.229458 2.076828 4.558858 11.818884 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344733 3.973157 3.596002 2.563570 1.398167 17 C 4.845681 4.977283 4.736174 3.831991 2.395750 18 C 5.237581 5.728983 5.113321 4.359612 2.798074 19 C 5.075627 5.575958 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510215 3.564091 2.565697 3.609126 23 C 8.803737 7.155573 5.615325 4.720236 5.829931 24 C 9.012399 7.591636 5.669798 4.785901 5.750680 25 C 10.377492 9.017231 6.990700 6.156732 7.027685 26 C 11.481340 9.980396 8.107598 7.287125 8.231588 27 C 12.749030 11.304260 9.344435 8.548164 9.429205 28 C 13.017460 11.747237 9.604986 8.834262 9.585807 29 C 12.061745 10.948363 8.689274 7.934578 8.580564 30 C 10.717791 9.578398 7.347673 6.561149 7.249823 31 C 14.391939 13.155534 10.978043 10.229298 10.940315 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495541 3.750861 3.837999 2.795637 2.181880 35 H 6.026127 6.686831 6.188925 5.445016 3.883761 36 H 5.947976 5.246298 2.895055 2.195119 2.667064 37 H 9.627047 7.870235 6.525516 5.665560 6.792378 38 H 11.451119 9.812764 8.150106 7.331382 8.366542 39 H 13.614280 12.086438 10.224049 9.433934 10.358453 40 H 12.455972 11.492162 9.143874 8.431392 8.956572 41 H 10.017154 9.040457 6.715112 5.953649 6.519443 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541373 4.670021 4.969601 4.268685 2.993037 22 C 4.481463 5.647096 6.067360 5.479541 4.284596 23 C 6.415131 7.602567 8.202283 7.778008 6.647911 24 C 6.527364 7.605176 7.972874 7.379806 6.293846 25 C 7.833036 8.820718 9.069369 8.415773 7.410309 26 C 8.945514 9.968925 10.312553 9.731090 8.717376 27 C 10.172293 11.132159 11.385269 10.759629 9.804041 28 C 10.416564 11.275403 11.357641 10.636018 9.763154 29 C 9.485411 10.280714 10.247321 9.451907 8.621117 30 C 8.160717 9.013754 9.047717 8.270405 7.369642 31 C 11.776437 12.586947 12.608376 11.867129 11.047797 32 H 5.000559 5.242006 5.486609 5.394497 5.087172 33 H 4.300764 5.449141 6.348507 6.247005 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849405 4.837375 3.896541 2.686669 37 H 7.272516 8.466188 9.145165 8.792229 7.676633 38 H 8.983735 10.075570 10.557811 10.066864 9.009472 39 H 11.049098 12.032706 12.347001 11.765506 10.798841 40 H 9.907607 10.605628 10.431882 9.570214 8.831501 41 H 7.503988 8.289221 8.208412 7.354852 6.493240 42 H 4.066161 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470535 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805572 9.842310 10.005824 11.351615 33 H 4.647158 5.271559 6.603275 7.213128 8.658098 34 H 3.873562 4.588302 6.223340 6.566674 7.935353 35 H 6.005841 7.061416 9.143265 8.881441 9.916281 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202555 4.841418 2.712798 2.746677 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477439 3.778543 4.072690 2.667574 2.149547 42 H 2.693317 3.888082 6.087807 5.899805 7.096051 43 H 2.770718 3.486267 5.205685 5.384644 6.699868 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487115 13.738610 13.958707 12.959223 11.629333 33 H 9.506988 10.858694 11.417689 10.729377 9.360745 34 H 8.931428 10.213108 10.598292 9.781510 8.437790 35 H 11.154284 12.180982 12.101138 10.975352 9.830813 36 H 6.252443 7.325324 7.314283 6.223413 4.923614 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300025 9.451080 9.560137 8.541037 7.253111 43 H 7.708939 8.959677 9.316907 8.507565 7.182068 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836392 4.164470 0.000000 34 H 11.984579 5.223720 3.852471 0.000000 35 H 13.308257 6.126480 7.329374 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821532 37 H 6.598421 10.681201 7.211781 6.970733 10.070354 38 H 4.576424 12.486601 9.235743 8.839567 11.427264 39 H 2.672291 14.623028 11.574793 11.020960 13.143178 40 H 2.674147 13.303379 11.360114 10.304226 11.102499 41 H 4.593617 10.882893 8.934951 7.896133 8.979045 42 H 10.883980 4.586868 3.829267 4.541591 6.136186 43 H 10.691769 5.131900 2.758222 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607657 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548046 6.333963 4.960918 4.306063 0.000000 41 H 4.115066 4.805246 4.303163 4.959302 2.478216 42 H 2.668477 7.061657 8.473458 10.384591 8.879149 43 H 3.314865 6.033463 7.671585 9.781982 9.039486 41 42 43 41 H 0.000000 42 H 6.513075 0.000000 43 H 6.669572 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167521 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474272112 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000042 -0.000024 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1697 178. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3316 3198. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000173 0.000000072 0.000000165 2 9 -0.000001532 -0.000000403 0.000000718 3 9 -0.000000534 -0.000000210 -0.000000450 4 8 -0.000000568 -0.000000175 -0.000000017 5 1 -0.000000584 -0.000000154 0.000000267 6 7 -0.000001518 -0.000000542 -0.000000709 7 7 -0.000001216 -0.000000445 -0.000000816 8 7 -0.000000970 -0.000000369 -0.000000699 9 7 0.000000524 0.000000170 0.000000055 10 7 0.000002572 0.000000835 0.000000512 11 6 -0.000001537 -0.000000531 -0.000000824 12 6 -0.000001165 -0.000000410 -0.000000619 13 6 -0.000000584 -0.000000237 -0.000000622 14 6 -0.000000503 -0.000000176 -0.000000181 15 6 -0.000000773 -0.000000218 -0.000000006 16 6 -0.000001039 -0.000000289 0.000000287 17 6 -0.000001270 -0.000000354 0.000000445 18 6 -0.000001240 -0.000000341 0.000000326 19 6 -0.000000972 -0.000000327 0.000000047 20 6 -0.000000759 -0.000000225 -0.000000132 21 6 -0.000000117 -0.000000044 -0.000000130 22 6 0.000000182 0.000000061 0.000000018 23 6 0.000000625 0.000000213 0.000000299 24 6 0.000000769 0.000000258 0.000000217 25 6 0.000001159 0.000000378 0.000000278 26 6 0.000001438 0.000000475 0.000000416 27 6 0.000001802 0.000000613 0.000000472 28 6 0.000001891 0.000000623 0.000000396 29 6 0.000001610 0.000000504 0.000000275 30 6 0.000001248 0.000000411 0.000000208 31 6 0.000002278 0.000000720 0.000000415 32 1 -0.000001792 -0.000000631 -0.000000920 33 1 -0.000001022 -0.000000357 -0.000000529 34 1 -0.000001073 -0.000000293 0.000000389 35 1 -0.000001417 -0.000000387 0.000000482 36 1 -0.000000054 -0.000000042 -0.000000230 37 1 0.000000775 0.000000266 0.000000413 38 1 0.000001372 0.000000457 0.000000463 39 1 0.000002016 0.000000666 0.000000566 40 1 0.000001691 0.000000530 0.000000197 41 1 0.000001040 0.000000328 0.000000092 42 1 -0.000000519 -0.000000231 -0.000000790 43 1 -0.000000409 -0.000000189 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002572 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000034 RMS 0.000000008 Search for a local minimum. Step number 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= 6.09D-11 DEPred=-1.17D-11 R=-5.20D+00 Trust test=-5.20D+00 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.63035409D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 -0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 -0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11307 A7 2.25318 -0.00000 0.00000 -0.00000 -0.00000 2.25318 A8 1.95705 0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 -0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 -0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 -0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 -0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 -0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 -0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00000 -0.00000 3.13751 D5 -2.86446 0.00000 0.00000 -0.00000 -0.00000 -2.86446 D6 -0.76025 -0.00000 0.00000 -0.00000 -0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 -0.00000 0.00000 -0.00000 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1.01763 D45 0.10065 0.00000 0.00000 0.00000 0.00000 0.10065 D46 -3.03392 0.00000 0.00000 0.00000 0.00000 -3.03392 D47 -1.94677 0.00000 0.00000 0.00000 0.00000 -1.94676 D48 1.20185 0.00000 0.00000 0.00000 0.00000 1.20185 D49 2.23870 0.00000 0.00000 0.00000 0.00000 2.23870 D50 -0.89587 0.00000 0.00000 0.00000 0.00000 -0.89587 D51 -3.10981 0.00000 0.00000 0.00000 0.00000 -3.10981 D52 -0.02704 0.00000 0.00000 0.00000 0.00000 -0.02704 D53 -0.02174 0.00000 0.00000 -0.00000 -0.00000 -0.02174 D54 3.06102 -0.00000 0.00000 -0.00000 -0.00000 3.06102 D55 0.05271 -0.00000 0.00000 0.00000 0.00000 0.05271 D56 -3.12603 -0.00000 0.00000 -0.00000 -0.00000 -3.12603 D57 -3.03418 0.00000 0.00000 0.00000 0.00000 -3.03418 D58 0.07026 -0.00000 0.00000 0.00000 0.00000 0.07026 D59 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D60 -0.05385 0.00000 0.00000 0.00000 0.00000 -0.05385 D61 0.05274 0.00000 0.00000 -0.00000 -0.00000 0.05274 D62 -3.13896 0.00000 0.00000 -0.00000 -0.00000 -3.13896 D63 -3.10807 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0.00004 0.05908 D82 -3.08174 0.00000 0.00000 0.00004 0.00004 -3.08170 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.709444D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200592 5.357297 7.722654 2 9 0 -0.349909 7.417967 1.469597 3 9 0 2.952307 10.149496 4.814118 4 8 0 2.729730 5.925649 5.047757 5 1 0 1.785118 5.732440 4.980043 6 7 0 5.158138 6.088270 1.631987 7 7 0 4.906023 8.150105 2.525593 8 7 0 4.745842 7.199212 3.471116 9 7 0 1.882671 7.727845 8.746253 10 7 0 -0.105220 9.146644 15.942553 11 6 0 5.151705 7.433652 1.444597 12 6 0 4.894485 5.980060 2.920983 13 6 0 4.414069 7.548995 4.828429 14 6 0 2.914213 7.317103 5.135080 15 6 0 2.014236 8.094535 4.123087 16 6 0 1.193727 7.391121 3.236045 17 6 0 0.433840 8.105594 2.322576 18 6 0 0.417242 9.501117 2.306400 19 6 0 1.256610 10.199071 3.160031 20 6 0 2.045127 9.486327 4.023918 21 6 0 2.562526 7.842269 6.470884 22 6 0 2.206044 7.121809 7.593364 23 6 0 1.769402 5.504774 9.340493 24 6 0 1.643077 6.851461 9.725530 25 6 0 1.270718 7.321067 11.068398 26 6 0 1.070142 6.427768 12.128695 27 6 0 0.716191 6.893109 13.384930 28 6 0 0.558542 8.268830 13.596121 29 6 0 0.758819 9.171480 12.542720 30 6 0 1.112020 8.695792 11.291380 31 6 0 0.192538 8.752919 14.890565 32 1 0 5.339643 7.900370 0.486935 33 1 0 4.803682 5.067484 3.491982 34 1 0 1.168350 6.308373 3.198586 35 1 0 -0.298564 9.996221 1.649598 36 1 0 2.576515 8.920321 6.595971 37 1 0 1.619084 4.621717 9.947160 38 1 0 1.191683 5.359523 11.987078 39 1 0 0.562632 6.197428 14.202354 40 1 0 0.636383 10.235963 12.710051 41 1 0 1.268331 9.385564 10.469734 42 1 0 4.668004 8.597178 4.970540 43 1 0 4.998695 6.932077 5.515111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060604 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799155 4.441010 4.571678 0.966543 0.000000 6 N 6.810112 5.668602 5.611167 4.194175 4.765853 7 N 6.490654 5.410727 3.612743 4.005718 4.648599 8 N 5.286448 5.479106 3.704672 2.858753 3.632377 9 N 2.601601 7.617752 4.740274 4.200511 4.263273 10 N 9.340378 14.577882 11.584311 11.709327 11.636443 11 C 7.241155 5.501693 4.854568 4.595955 5.169855 12 C 5.540843 5.628300 4.973953 3.035176 3.737540 13 C 4.252007 5.830472 2.983213 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525935 3.617725 2.362279 2.463943 2.523165 16 C 5.027910 2.346032 3.632018 2.790917 2.478406 17 C 6.311529 1.347095 4.089987 4.177306 3.810505 18 C 7.048929 2.372398 3.624307 5.064249 4.818960 19 C 6.719479 3.629464 2.369356 4.898543 4.852067 20 C 5.545602 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803032 2.867071 2.393048 2.697841 22 C 1.769251 6.642373 4.177080 2.860971 2.989477 23 C 1.680796 8.372740 6.592478 4.418930 4.366418 24 C 2.560246 8.511953 6.059133 4.890757 4.877708 25 C 3.989368 9.735132 7.067090 6.350120 6.313194 26 C 4.673010 10.798769 8.420027 7.290133 7.217888 27 C 6.051738 11.974439 9.437324 8.631267 8.551719 28 C 6.758030 12.190235 9.294654 9.125737 9.065020 29 C 6.313456 11.265794 8.093157 8.402046 8.371044 30 C 5.006629 10.011867 6.888747 7.019509 7.004819 31 C 8.181777 13.498100 10.540471 10.550434 10.482273 32 H 8.287129 5.793905 5.429775 5.613580 6.125568 33 H 4.975807 6.014508 5.567987 2.730963 3.430484 34 H 4.736799 2.554547 4.532843 2.450269 1.971215 35 H 8.040361 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091036 2.197064 3.374685 3.660617 37 H 2.414053 9.141390 7.660414 5.190175 5.092497 38 H 4.382147 10.827331 8.803124 7.130235 7.042001 39 H 6.736115 12.823632 10.462713 9.411526 9.314597 40 H 7.149983 11.630205 8.229018 9.037237 9.019664 41 H 4.964120 9.353748 5.950240 6.595797 6.614310 42 H 4.915190 6.231098 2.319002 3.301506 4.064215 43 H 3.896481 6.723826 3.876968 2.525771 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001854 6.929327 6.025303 0.000000 10 N 15.551492 14.356897 13.522650 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005455 15.516454 12 C 1.320126 2.205802 1.345761 6.786719 14.303342 13 C 3.592297 2.430310 1.440389 4.667902 12.103728 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484952 3.304165 2.947599 4.639551 12.053996 16 C 4.470680 3.855119 3.565054 5.563310 12.892808 17 C 5.183195 4.477010 4.553464 6.595865 13.670339 18 C 5.880345 4.692807 5.039058 6.838398 13.650762 19 C 5.869883 4.233082 4.612013 6.140421 12.897870 20 C 5.192202 3.495024 3.581947 5.041735 12.115826 21 C 5.764429 4.599137 3.765501 2.377520 9.926268 22 C 6.732093 5.833488 4.842467 1.342015 8.896678 23 C 8.440679 7.954812 6.795579 2.303909 7.769468 24 C 8.856837 8.010768 6.990407 1.335829 6.853888 25 C 10.279965 9.321066 8.355240 2.435634 5.383617 26 C 11.269776 10.483321 9.437138 3.713667 4.829004 27 C 12.590089 11.707260 10.705863 4.855387 3.506362 28 C 13.001986 11.894171 11.008783 5.056402 2.591694 29 C 12.161590 10.889690 10.103474 4.214295 3.507998 30 C 10.792317 9.567197 8.752196 2.829928 4.828909 31 C 14.406506 13.246617 12.391545 6.454448 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573978 13.991197 34 H 4.291980 4.220793 3.696798 5.770768 13.118173 35 H 6.711780 5.591353 6.048737 7.763107 14.319488 36 H 6.271078 4.752664 4.175274 2.554825 9.726332 37 H 9.155205 8.850602 7.639322 3.340612 7.706681 38 H 11.112684 10.540558 9.409469 4.073004 5.627613 39 H 13.384496 12.610502 11.561241 5.818395 3.488867 40 H 12.663851 11.238497 10.557814 4.853409 3.490797 41 H 10.203358 8.824315 8.115040 2.468974 5.647608 42 H 4.204853 2.496857 2.051497 4.771775 11.977924 43 H 3.976944 3.229459 2.076828 4.558852 11.818875 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177892 3.769866 2.560141 1.561567 0.000000 16 C 4.344731 3.973156 3.596000 2.563569 1.398167 17 C 4.845679 4.977283 4.736173 3.831991 2.395750 18 C 5.237581 5.728985 5.113320 4.359612 2.798074 19 C 5.075630 5.575960 4.447022 3.867067 2.435270 20 C 4.529592 4.650722 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825064 5.510213 3.564088 2.565697 3.609129 23 C 8.803733 7.155567 5.615320 4.720235 5.829934 24 C 9.012396 7.591631 5.669793 4.785900 5.750684 25 C 10.377489 9.017226 6.990695 6.156732 7.027690 26 C 11.481329 9.980381 8.107582 7.287123 8.231598 27 C 12.749021 11.304246 9.344421 8.548163 9.429215 28 C 13.017458 11.747232 9.604982 8.834262 9.585813 29 C 12.061751 10.948366 8.689280 7.934580 8.580566 30 C 10.717798 9.578402 7.347680 6.561151 7.249823 31 C 14.391937 13.155529 10.978039 10.229299 10.940322 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845309 3.366103 4.164414 34 H 4.495536 3.750858 3.837998 2.795637 2.181880 35 H 6.026127 6.686833 6.188925 5.445016 3.883761 36 H 5.947978 5.246299 2.895055 2.195119 2.667065 37 H 9.627044 7.870229 6.525512 5.665560 6.792381 38 H 11.451100 9.812741 8.150080 7.331378 8.366555 39 H 13.614265 12.086419 10.224029 9.433931 10.358465 40 H 12.455984 11.492171 9.143887 8.431396 8.956570 41 H 10.017168 9.040470 6.715130 5.953654 6.519438 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541374 4.670022 4.969603 4.268686 2.993037 22 C 4.481467 5.647101 6.067364 5.479544 4.284598 23 C 6.415138 7.602575 8.202290 7.778013 6.647913 24 C 6.527371 7.605185 7.972882 7.379812 6.293850 25 C 7.833045 8.820729 9.069380 8.415781 7.410314 26 C 8.945533 9.968950 10.312577 9.731106 8.717385 27 C 10.172312 11.132184 11.385294 10.759646 9.804050 28 C 10.416575 11.275417 11.357654 10.636028 9.763160 29 C 9.485411 10.280714 10.247321 9.451909 8.621119 30 C 8.160715 9.013751 9.047714 8.270404 7.369643 31 C 11.776448 12.586962 12.608390 11.867140 11.047804 32 H 5.000556 5.242004 5.486609 5.394500 5.087175 33 H 4.300764 5.449142 6.348509 6.247007 5.236292 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942038 4.849406 4.837376 3.896541 2.686669 37 H 7.272523 8.466197 9.145173 8.792234 7.676635 38 H 8.983762 10.075606 10.557845 10.066885 9.009483 39 H 11.049123 12.032740 12.347033 11.765528 10.798852 40 H 9.907601 10.605618 10.431873 9.570210 8.831501 41 H 7.503975 8.289203 8.208394 7.354841 6.493235 42 H 4.066159 5.018119 5.097423 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019872 4.726648 3.019099 2.506586 1.400873 27 C 7.218995 5.984497 4.403885 3.775190 2.420118 28 C 7.413968 6.329536 5.216950 4.262232 2.791923 29 C 6.472044 5.549031 4.971948 3.755124 2.420680 30 C 5.105845 4.165289 3.797461 2.476987 1.401704 31 C 8.794155 7.743634 6.621197 5.691853 4.221567 32 H 6.597227 7.805571 9.842306 10.005822 11.351613 33 H 4.647157 5.271556 6.603268 7.213122 8.658091 34 H 3.873564 4.588307 6.223348 6.566682 7.935362 35 H 6.005843 7.061420 9.143273 8.881451 9.916294 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202550 4.841416 2.712798 2.746676 2.167458 39 H 8.153570 6.872703 5.057051 4.651567 3.403768 40 H 6.954639 6.192114 5.917922 4.623381 3.405000 41 H 4.477444 3.778545 4.072688 2.667574 2.149547 42 H 2.693317 3.888080 6.087803 5.899801 7.096047 43 H 2.770717 3.486263 5.205677 5.384636 6.699860 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487105 13.738602 13.958706 12.959230 11.629339 33 H 9.506971 10.858679 11.417682 10.729378 9.360747 34 H 8.931448 10.213128 10.598302 9.781510 8.437787 35 H 11.154313 12.181012 12.101154 10.975353 9.830810 36 H 6.252441 7.325323 7.314285 6.223417 4.923619 37 H 2.884832 4.218140 5.266983 5.308232 4.319969 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300009 9.451066 9.560133 8.541046 7.253121 43 H 7.708914 8.959655 9.316899 8.507571 7.182076 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836384 4.164470 0.000000 34 H 11.984589 5.223715 3.852471 0.000000 35 H 13.308275 6.126480 7.329376 4.260448 0.000000 36 H 8.632014 6.781999 5.425806 4.510812 5.821533 37 H 6.598418 10.681198 7.211774 6.970740 10.070363 38 H 4.576424 12.486584 9.235717 8.839596 11.427305 39 H 2.672291 14.623016 11.574772 11.020985 13.143218 40 H 2.674147 13.303391 11.360121 10.304218 11.102487 41 H 4.593617 10.882907 8.934962 7.896119 8.979024 42 H 10.883977 4.586868 3.829267 4.541589 6.136185 43 H 10.691761 5.131900 2.758222 4.519606 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607652 2.210949 0.000000 39 H 8.326280 4.658931 2.450559 0.000000 40 H 6.548053 6.333959 4.960919 4.306063 0.000000 41 H 4.115074 4.805242 4.303163 4.959302 2.478216 42 H 2.668478 7.061654 8.473431 10.384569 8.879167 43 H 3.314865 6.033456 7.671546 9.781951 9.039502 41 42 43 41 H 0.000000 42 H 6.513100 0.000000 43 H 6.669596 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167524 0.0585082 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6472992870 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000038 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 3364 2697. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 979. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2295 73. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000181 0.000000071 0.000000169 2 9 -0.000001544 -0.000000405 0.000000722 3 9 -0.000000525 -0.000000185 -0.000000431 4 8 -0.000000560 -0.000000153 -0.000000010 5 1 -0.000000606 -0.000000164 0.000000275 6 7 -0.000001520 -0.000000517 -0.000000706 7 7 -0.000001212 -0.000000427 -0.000000788 8 7 -0.000000985 -0.000000322 -0.000000694 9 7 0.000000499 0.000000157 0.000000116 10 7 0.000002571 0.000000828 0.000000491 11 6 -0.000001545 -0.000000600 -0.000000809 12 6 -0.000001154 -0.000000416 -0.000000654 13 6 -0.000000541 -0.000000227 -0.000000646 14 6 -0.000000537 -0.000000200 -0.000000212 15 6 -0.000000785 -0.000000220 -0.000000030 16 6 -0.000001028 -0.000000317 0.000000314 17 6 -0.000001246 -0.000000334 0.000000453 18 6 -0.000001267 -0.000000342 0.000000324 19 6 -0.000000996 -0.000000284 0.000000010 20 6 -0.000000743 -0.000000283 -0.000000133 21 6 -0.000000108 -0.000000022 -0.000000097 22 6 0.000000176 0.000000021 0.000000001 23 6 0.000000634 0.000000214 0.000000301 24 6 0.000000808 0.000000275 0.000000156 25 6 0.000001149 0.000000369 0.000000262 26 6 0.000001420 0.000000478 0.000000427 27 6 0.000001794 0.000000554 0.000000445 28 6 0.000001885 0.000000619 0.000000409 29 6 0.000001641 0.000000519 0.000000231 30 6 0.000001264 0.000000422 0.000000207 31 6 0.000002271 0.000000742 0.000000480 32 1 -0.000001797 -0.000000630 -0.000000908 33 1 -0.000001019 -0.000000366 -0.000000536 34 1 -0.000001064 -0.000000286 0.000000382 35 1 -0.000001395 -0.000000383 0.000000488 36 1 -0.000000055 -0.000000045 -0.000000227 37 1 0.000000776 0.000000285 0.000000393 38 1 0.000001351 0.000000471 0.000000473 39 1 0.000002004 0.000000665 0.000000570 40 1 0.000001699 0.000000545 0.000000205 41 1 0.000001051 0.000000324 0.000000105 42 1 -0.000000535 -0.000000232 -0.000000788 43 1 -0.000000407 -0.000000196 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002571 RMS 0.000000790 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 0.000000015 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= 3.64D-12 DEPred=-2.71D-12 R=-1.34D+00 Trust test=-1.34D+00 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-4.68762447D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609782D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 -0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00001 0.00001 3.13751 D5 -2.86446 -0.00000 0.00000 -0.00000 -0.00000 -2.86446 D6 -0.76025 -0.00000 0.00000 -0.00000 -0.00000 -0.76025 D7 1.31340 0.00000 0.00000 -0.00000 -0.00000 1.31340 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D63 -3.10807 -0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08496 -0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 0.00000 0.00000 -0.00000 -0.00000 0.08437 D66 -3.00578 -0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 -0.00000 0.00000 -0.00000 -0.00000 -0.03646 D68 3.05114 0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08269 -0.00000 0.00000 0.00000 0.00000 0.08270 D72 -3.11816 0.00000 0.00000 0.00001 0.00001 -3.11815 D73 -3.06582 -0.00000 0.00000 0.00000 0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D76 3.13500 -0.00000 0.00000 0.00000 0.00000 3.13500 D77 -3.13212 0.00000 0.00000 -0.00001 -0.00001 -3.13213 D78 -0.00026 -0.00000 0.00000 -0.00001 -0.00001 -0.00026 D79 -3.09278 -0.00000 0.00000 -0.00007 -0.00007 -3.09285 D80 0.04962 -0.00000 0.00000 -0.00007 -0.00007 0.04955 D81 0.05908 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-0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-7.524314D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200620 5.357295 7.722661 2 9 0 -0.349922 7.417935 1.469619 3 9 0 2.952294 10.149495 4.814113 4 8 0 2.729750 5.925647 5.047761 5 1 0 1.785140 5.732430 4.980052 6 7 0 5.158139 6.088292 1.631976 7 7 0 4.906014 8.150124 2.525586 8 7 0 4.745844 7.199228 3.471108 9 7 0 1.882679 7.727843 8.746254 10 7 0 -0.105240 9.146653 15.942544 11 6 0 5.151695 7.433674 1.444587 12 6 0 4.894493 5.980078 2.920973 13 6 0 4.414075 7.549007 4.828423 14 6 0 2.914223 7.317102 5.135082 15 6 0 2.014235 8.094526 4.123091 16 6 0 1.193724 7.391104 3.236056 17 6 0 0.433827 8.105570 2.322590 18 6 0 0.417220 9.501092 2.306410 19 6 0 1.256588 10.199054 3.160035 20 6 0 2.045115 9.486318 4.023920 21 6 0 2.562536 7.842267 6.470886 22 6 0 2.206060 7.121807 7.593367 23 6 0 1.769425 5.504772 9.340498 24 6 0 1.643087 6.851459 9.725532 25 6 0 1.270722 7.321067 11.068398 26 6 0 1.070068 6.427764 12.128678 27 6 0 0.716111 6.893108 13.384910 28 6 0 0.558534 8.268835 13.596116 29 6 0 0.758888 9.171487 12.542732 30 6 0 1.112093 8.695797 11.291395 31 6 0 0.192523 8.752926 14.890557 32 1 0 5.339626 7.900394 0.486925 33 1 0 4.803699 5.067500 3.491971 34 1 0 1.168355 6.308356 3.198600 35 1 0 -0.298592 9.996190 1.649611 36 1 0 2.576518 8.920319 6.595972 37 1 0 1.619117 4.621714 9.947166 38 1 0 1.191547 5.359514 11.987048 39 1 0 0.562491 6.197423 14.202320 40 1 0 0.636507 10.235975 12.710075 41 1 0 1.268464 9.385572 10.469762 42 1 0 4.668002 8.597193 4.970533 43 1 0 4.998710 6.932093 5.515102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060598 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951203 4.236155 0.000000 5 H 2.799152 4.441009 4.571679 0.966543 0.000000 6 N 6.810119 5.668602 5.611161 4.194176 4.765854 7 N 6.490658 5.410733 3.612737 4.005720 4.648602 8 N 5.286453 5.479108 3.704667 2.858755 3.632379 9 N 2.601601 7.617741 4.740275 4.200511 4.263269 10 N 9.340380 14.577856 11.584307 11.709327 11.636438 11 C 7.241160 5.501697 4.854560 4.595957 5.169858 12 C 5.540850 5.628299 4.973948 3.035177 3.737541 13 C 4.252011 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617724 2.362279 2.463943 2.523166 16 C 5.027906 2.346032 3.632018 2.790917 2.478405 17 C 6.311524 1.347095 4.089987 4.177306 3.810505 18 C 7.048925 2.372397 3.624307 5.064249 4.818961 19 C 6.719477 3.629463 2.369356 4.898543 4.852067 20 C 5.545601 4.066800 1.373748 3.767672 3.882454 21 C 2.805888 5.803029 2.867073 2.393048 2.697841 22 C 1.769250 6.642366 4.177082 2.860971 2.989474 23 C 1.680796 8.372728 6.592480 4.418931 4.366413 24 C 2.560247 8.511938 6.059134 4.890757 4.877703 25 C 3.989369 9.735113 7.067090 6.350120 6.313188 26 C 4.673012 10.798720 8.420030 7.290134 7.217872 27 C 6.051740 11.974391 9.437326 8.631267 8.551704 28 C 6.758032 12.190212 9.294652 9.125738 9.065014 29 C 6.313457 11.265800 8.093150 8.402046 8.371048 30 C 5.006630 10.011878 6.888741 7.019509 7.004826 31 C 8.181779 13.498075 10.540468 10.550434 10.482268 32 H 8.287133 5.793911 5.429767 5.613582 6.125571 33 H 4.975815 6.014505 5.567983 2.730963 3.430483 34 H 4.736793 2.554547 4.532843 2.450269 1.971214 35 H 8.040357 2.585040 4.539365 6.106358 5.797709 36 H 3.755778 6.091035 2.197066 3.374685 3.660617 37 H 2.414053 9.141377 7.660415 5.190175 5.092492 38 H 4.382150 10.827260 8.803132 7.130237 7.041975 39 H 6.736117 12.823566 10.462717 9.411526 9.314576 40 H 7.149984 11.630230 8.229007 9.037237 9.019675 41 H 4.964121 9.353788 5.950229 6.595797 6.614327 42 H 4.915192 6.231100 2.319001 3.301506 4.064215 43 H 3.896487 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929328 6.025306 0.000000 10 N 15.551498 14.356897 13.522654 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205803 1.345761 6.786723 14.303350 13 C 3.592297 2.430310 1.440389 4.667906 12.103733 14 C 4.337844 3.386832 2.477406 3.778009 11.369505 15 C 4.484949 3.304165 2.947597 4.639547 12.053987 16 C 4.470679 3.855123 3.565055 5.563302 12.892792 17 C 5.183192 4.477013 4.553464 6.595856 13.670318 18 C 5.880339 4.692806 5.039056 6.838390 13.650741 19 C 5.869875 4.233078 4.612009 6.140417 12.897854 20 C 5.192196 3.495020 3.581943 5.041732 12.115816 21 C 5.764428 4.599137 3.765501 2.377520 9.926266 22 C 6.732095 5.833489 4.842470 1.342015 8.896677 23 C 8.440686 7.954817 6.795586 2.303909 7.769471 24 C 8.856843 8.010771 6.990412 1.335829 6.853889 25 C 10.279971 9.321069 8.355246 2.435633 5.383617 26 C 11.269797 10.483339 9.437161 3.713668 4.829004 27 C 12.590107 11.707276 10.705883 4.855388 3.506362 28 C 13.001992 11.894172 11.008788 5.056402 2.591694 29 C 12.161584 10.889677 10.103464 4.214293 3.507998 30 C 10.792309 9.567183 8.752185 2.829925 4.828909 31 C 14.406512 13.246618 12.391550 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955265 16.433985 33 H 2.151099 3.232173 2.132615 6.573984 13.991209 34 H 4.291983 4.220800 3.696802 5.770760 13.118158 35 H 6.711773 5.591352 6.048734 7.763098 14.319463 36 H 6.271077 4.752662 4.175273 2.554824 9.726328 37 H 9.155212 8.850606 7.639328 3.340613 7.706688 38 H 11.112718 10.540590 9.409506 4.073007 5.627612 39 H 13.384523 12.610526 11.561270 5.818396 3.488867 40 H 12.663835 11.238473 10.557793 4.853406 3.490798 41 H 10.203338 8.824287 8.115013 2.468969 5.647608 42 H 4.204853 2.496856 2.051497 4.771777 11.977928 43 H 3.976945 3.229458 2.076828 4.558861 11.818888 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177890 3.769863 2.560141 1.561567 0.000000 16 C 4.344733 3.973155 3.596002 2.563570 1.398167 17 C 4.845680 4.977280 4.736174 3.831991 2.395749 18 C 5.237577 5.728980 5.113320 4.359612 2.798073 19 C 5.075623 5.575954 4.447021 3.867067 2.435270 20 C 4.529586 4.650717 3.164234 2.587571 1.395662 21 C 5.668718 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510216 3.564091 2.565697 3.609126 23 C 8.803739 7.155576 5.615326 4.720236 5.829930 24 C 9.012400 7.591638 5.669799 4.785901 5.750679 25 C 10.377493 9.017234 6.990702 6.156732 7.027683 26 C 11.481347 9.980405 8.107607 7.287127 8.231583 27 C 12.749036 11.304268 9.344443 8.548165 9.429200 28 C 13.017461 11.747240 9.604988 8.834261 9.585805 29 C 12.061740 10.948360 8.689269 7.934576 8.580565 30 C 10.717787 9.578394 7.347667 6.561147 7.249824 31 C 14.391939 13.155537 10.978044 10.229298 10.940313 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845310 3.366102 4.164410 34 H 4.495542 3.750860 3.838000 2.795637 2.181880 35 H 6.026123 6.686827 6.188925 5.445016 3.883761 36 H 5.947975 5.246298 2.895055 2.195119 2.667065 37 H 9.627049 7.870237 6.525516 5.665560 6.792377 38 H 11.451131 9.812779 8.150121 7.331385 8.366536 39 H 13.614289 12.086450 10.224061 9.433935 10.358446 40 H 12.455963 11.492155 9.143864 8.431389 8.956574 41 H 10.017144 9.040448 6.715099 5.953646 6.519448 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765267 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541372 4.670020 4.969602 4.268685 2.993037 22 C 4.481462 5.647095 6.067360 5.479541 4.284596 23 C 6.415130 7.602566 8.202282 7.778008 6.647911 24 C 6.527361 7.605173 7.972872 7.379805 6.293846 25 C 7.833033 8.820714 9.069366 8.415771 7.410308 26 C 8.945504 9.968912 10.312541 9.731083 8.717372 27 C 10.172283 11.132146 11.385257 10.759622 9.804036 28 C 10.416560 11.275398 11.357636 10.636015 9.763152 29 C 9.485413 10.280717 10.247325 9.451910 8.621117 30 C 8.160721 9.013760 9.047723 8.270409 7.369643 31 C 11.776432 12.586942 12.608370 11.867125 11.047795 32 H 5.000560 5.242005 5.486605 5.394492 5.087169 33 H 4.300761 5.449138 6.348503 6.247001 5.236288 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395629 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837376 3.896541 2.686670 37 H 7.272515 8.466187 9.145165 8.792229 7.676633 38 H 8.983720 10.075550 10.557794 10.066853 9.009467 39 H 11.049085 12.032687 12.346984 11.765495 10.798835 40 H 9.907614 10.605637 10.431892 9.570220 8.831503 41 H 7.503998 8.289236 8.208427 7.354863 6.493244 42 H 4.066161 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019100 2.506587 1.400873 27 C 7.218997 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216952 4.262233 2.791924 29 C 6.472039 5.549029 4.971951 3.755124 2.420680 30 C 5.105840 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621200 5.691853 4.221568 32 H 6.597226 7.805572 9.842311 10.005825 11.351615 33 H 4.647158 5.271561 6.603279 7.213131 8.658102 34 H 3.873562 4.588301 6.223338 6.566672 7.935350 35 H 6.005841 7.061416 9.143264 8.881439 9.916278 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202558 4.841420 2.712798 2.746678 2.167458 39 H 8.153574 6.872705 5.057052 4.651567 3.403768 40 H 6.954632 6.192111 5.917925 4.623381 3.405000 41 H 4.477435 3.778541 4.072691 2.667574 2.149547 42 H 2.693317 3.888081 6.087808 5.899806 7.096052 43 H 2.770719 3.486269 5.205687 5.384648 6.699872 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487120 13.738615 13.958706 12.959218 11.629327 33 H 9.506999 10.858704 11.417693 10.729375 9.360742 34 H 8.931417 10.213098 10.598288 9.781513 8.437794 35 H 11.154270 12.180968 12.101132 10.975358 9.830821 36 H 6.252445 7.325325 7.314282 6.223410 4.923611 37 H 2.884834 4.218144 5.266989 5.308239 4.319974 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300035 9.451089 9.560137 8.541029 7.253102 43 H 7.708953 8.959690 9.316911 8.507559 7.182061 31 32 33 34 35 31 C 0.000000 32 H 15.319402 0.000000 33 H 12.836396 4.164470 0.000000 34 H 11.984575 5.223722 3.852469 0.000000 35 H 13.308251 6.126475 7.329369 4.260449 0.000000 36 H 8.632010 6.781995 5.425806 4.510810 5.821532 37 H 6.598424 10.681203 7.211784 6.970731 10.070354 38 H 4.576424 12.486611 9.235759 8.839551 11.427243 39 H 2.672291 14.623036 11.574807 11.020945 13.143158 40 H 2.674147 13.303370 11.360108 10.304232 11.102511 41 H 4.593617 10.882884 8.934943 7.896143 8.979064 42 H 10.883980 4.586867 3.829268 4.541591 6.136186 43 H 10.691773 5.131900 2.758223 4.519607 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607661 2.210947 0.000000 39 H 8.326284 4.658933 2.450558 0.000000 40 H 6.548042 6.333966 4.960918 4.306063 0.000000 41 H 4.115060 4.805248 4.303163 4.959302 2.478216 42 H 2.668476 7.061657 8.473475 10.384604 8.879136 43 H 3.314866 6.033464 7.671609 9.782001 9.039473 41 42 43 41 H 0.000000 42 H 6.513058 0.000000 43 H 6.669554 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167521 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475163483 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000063 -0.000036 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2665. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1711 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2665. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2835 2589. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000152 0.000000068 0.000000207 2 9 -0.000001514 -0.000000402 0.000000713 3 9 -0.000000508 -0.000000214 -0.000000448 4 8 -0.000000572 -0.000000212 -0.000000025 5 1 -0.000000564 -0.000000145 0.000000251 6 7 -0.000001515 -0.000000534 -0.000000738 7 7 -0.000001225 -0.000000491 -0.000000855 8 7 -0.000000951 -0.000000409 -0.000000681 9 7 0.000000548 0.000000179 -0.000000008 10 7 0.000002580 0.000000833 0.000000510 11 6 -0.000001519 -0.000000470 -0.000000855 12 6 -0.000001177 -0.000000395 -0.000000580 13 6 -0.000000651 -0.000000255 -0.000000602 14 6 -0.000000457 -0.000000108 -0.000000168 15 6 -0.000000738 -0.000000285 0.000000052 16 6 -0.000001044 -0.000000249 0.000000254 17 6 -0.000001308 -0.000000350 0.000000424 18 6 -0.000001201 -0.000000359 0.000000330 19 6 -0.000000980 -0.000000325 0.000000052 20 6 -0.000000799 -0.000000180 -0.000000133 21 6 -0.000000126 -0.000000081 -0.000000194 22 6 0.000000185 0.000000099 0.000000086 23 6 0.000000620 0.000000227 0.000000268 24 6 0.000000706 0.000000221 0.000000288 25 6 0.000001180 0.000000395 0.000000291 26 6 0.000001457 0.000000471 0.000000363 27 6 0.000001803 0.000000618 0.000000491 28 6 0.000001909 0.000000595 0.000000356 29 6 0.000001598 0.000000540 0.000000275 30 6 0.000001254 0.000000365 0.000000177 31 6 0.000002247 0.000000746 0.000000472 32 1 -0.000001788 -0.000000635 -0.000000930 33 1 -0.000001028 -0.000000356 -0.000000504 34 1 -0.000001090 -0.000000300 0.000000400 35 1 -0.000001438 -0.000000399 0.000000484 36 1 -0.000000054 -0.000000023 -0.000000233 37 1 0.000000780 0.000000258 0.000000429 38 1 0.000001388 0.000000443 0.000000449 39 1 0.000002016 0.000000667 0.000000568 40 1 0.000001689 0.000000530 0.000000201 41 1 0.000001036 0.000000333 0.000000091 42 1 -0.000000493 -0.000000226 -0.000000790 43 1 -0.000000409 -0.000000186 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002580 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000021 Search for a local minimum. Step number 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= 9.09D-13 DEPred=-7.52D-12 R=-1.21D-01 Trust test=-1.21D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-7.61626362D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45576 0.54424 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 -0.00000 0.00000 3.34340 R2 3.17624 -0.00000 -0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 -0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 -0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 -0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 -0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 -0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 -0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 -0.00000 0.00000 2.06049 R30 2.58835 -0.00000 -0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 -0.00000 0.00000 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-0.00000 -0.00361 D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.582676D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200605 5.357296 7.722657 2 9 0 -0.349915 7.417953 1.469608 3 9 0 2.952301 10.149495 4.814116 4 8 0 2.729740 5.925648 5.047759 5 1 0 1.785129 5.732435 4.980047 6 7 0 5.158138 6.088280 1.631982 7 7 0 4.906019 8.150114 2.525589 8 7 0 4.745843 7.199219 3.471112 9 7 0 1.882675 7.727844 8.746253 10 7 0 -0.105230 9.146648 15.942549 11 6 0 5.151701 7.433662 1.444592 12 6 0 4.894489 5.980068 2.920978 13 6 0 4.414072 7.549000 4.828426 14 6 0 2.914218 7.317103 5.135081 15 6 0 2.014236 8.094531 4.123089 16 6 0 1.193726 7.391113 3.236050 17 6 0 0.433834 8.105583 2.322583 18 6 0 0.417231 9.501106 2.306405 19 6 0 1.256600 10.199063 3.160034 20 6 0 2.045121 9.486323 4.023919 21 6 0 2.562531 7.842268 6.470885 22 6 0 2.206051 7.121808 7.593365 23 6 0 1.769412 5.504773 9.340495 24 6 0 1.643081 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070108 6.427766 12.128687 27 6 0 0.716154 6.893109 13.384921 28 6 0 0.558538 8.268833 13.596119 29 6 0 0.758850 9.171483 12.542725 30 6 0 1.112054 8.695794 11.291386 31 6 0 0.192531 8.752922 14.890561 32 1 0 5.339635 7.900381 0.486930 33 1 0 4.803690 5.067491 3.491977 34 1 0 1.168352 6.308366 3.198593 35 1 0 -0.298577 9.996207 1.649605 36 1 0 2.576517 8.920320 6.595971 37 1 0 1.619099 4.621715 9.947162 38 1 0 1.191621 5.359519 11.987064 39 1 0 0.562567 6.197426 14.202338 40 1 0 0.636440 10.235969 12.710062 41 1 0 1.268392 9.385568 10.469747 42 1 0 4.668003 8.597185 4.970537 43 1 0 4.998702 6.932084 5.515107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060601 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441009 4.571678 0.966543 0.000000 6 N 6.810115 5.668602 5.611164 4.194175 4.765853 7 N 6.490656 5.410730 3.612740 4.005719 4.648600 8 N 5.286450 5.479107 3.704670 2.858754 3.632378 9 N 2.601601 7.617746 4.740274 4.200511 4.263272 10 N 9.340379 14.577870 11.584309 11.709327 11.636441 11 C 7.241157 5.501695 4.854564 4.595956 5.169856 12 C 5.540846 5.628300 4.973951 3.035177 3.737540 13 C 4.252009 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617725 2.362279 2.463943 2.523165 16 C 5.027908 2.346032 3.632018 2.790917 2.478405 17 C 6.311526 1.347095 4.089987 4.177306 3.810504 18 C 7.048926 2.372398 3.624307 5.064249 4.818960 19 C 6.719478 3.629464 2.369356 4.898543 4.852067 20 C 5.545602 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803030 2.867072 2.393048 2.697841 22 C 1.769251 6.642369 4.177081 2.860971 2.989476 23 C 1.680796 8.372734 6.592479 4.418930 4.366416 24 C 2.560246 8.511946 6.059133 4.890757 4.877706 25 C 3.989369 9.735123 7.067090 6.350120 6.313191 26 C 4.673011 10.798746 8.420028 7.290133 7.217881 27 C 6.051739 11.974416 9.437325 8.631267 8.551712 28 C 6.758031 12.190224 9.294653 9.125738 9.065017 29 C 6.313457 11.265796 8.093154 8.402046 8.371046 30 C 5.006630 10.011871 6.888744 7.019509 7.004822 31 C 8.181777 13.498088 10.540470 10.550434 10.482271 32 H 8.287131 5.793908 5.429771 5.613581 6.125570 33 H 4.975811 6.014507 5.567985 2.730963 3.430483 34 H 4.736796 2.554546 4.532843 2.450270 1.971215 35 H 8.040359 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091036 2.197065 3.374685 3.660617 37 H 2.414053 9.141383 7.660414 5.190175 5.092495 38 H 4.382148 10.827297 8.803128 7.130236 7.041989 39 H 6.736116 12.823601 10.462715 9.411526 9.314587 40 H 7.149983 11.630216 8.229013 9.037237 9.019669 41 H 4.964121 9.353766 5.950235 6.595797 6.614318 42 H 4.915191 6.231099 2.319002 3.301506 4.064215 43 H 3.896484 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025304 0.000000 10 N 15.551495 14.356897 13.522652 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786721 14.303346 13 C 3.592297 2.430310 1.440389 4.667904 12.103730 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484951 3.304165 2.947598 4.639549 12.053992 16 C 4.470680 3.855121 3.565055 5.563306 12.892800 17 C 5.183194 4.477012 4.553465 6.595860 13.670328 18 C 5.880342 4.692807 5.039058 6.838394 13.650752 19 C 5.869879 4.233081 4.612011 6.140419 12.897862 20 C 5.192200 3.495022 3.581946 5.041733 12.115821 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833489 4.842469 1.342015 8.896677 23 C 8.440683 7.954814 6.795583 2.303909 7.769469 24 C 8.856840 8.010770 6.990409 1.335829 6.853888 25 C 10.279968 9.321067 8.355243 2.435634 5.383617 26 C 11.269786 10.483329 9.437149 3.713668 4.829004 27 C 12.590097 11.707267 10.705872 4.855388 3.506362 28 C 13.001989 11.894171 11.008785 5.056402 2.591694 29 C 12.161587 10.889684 10.103470 4.214294 3.507998 30 C 10.792314 9.567191 8.752191 2.829927 4.828909 31 C 14.406509 13.246618 12.391548 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573981 13.991202 34 H 4.291981 4.220797 3.696800 5.770764 13.118166 35 H 6.711777 5.591353 6.048736 7.763102 14.319475 36 H 6.271078 4.752663 4.175273 2.554825 9.726330 37 H 9.155209 8.850604 7.639325 3.340612 7.706684 38 H 11.112700 10.540573 9.409486 4.073005 5.627612 39 H 13.384508 12.610513 11.561255 5.818396 3.488867 40 H 12.663844 11.238486 10.557804 4.853408 3.490798 41 H 10.203349 8.824303 8.115028 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771776 11.977926 43 H 3.976944 3.229458 2.076828 4.558856 11.818882 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344732 3.973156 3.596001 2.563570 1.398167 17 C 4.845680 4.977282 4.736173 3.831991 2.395750 18 C 5.237580 5.728983 5.113320 4.359612 2.798074 19 C 5.075627 5.575958 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825065 5.510214 3.564090 2.565697 3.609127 23 C 8.803736 7.155571 5.615323 4.720236 5.829932 24 C 9.012398 7.591635 5.669796 4.785900 5.750682 25 C 10.377491 9.017229 6.990698 6.156732 7.027686 26 C 11.481337 9.980392 8.107594 7.287125 8.231591 27 C 12.749028 11.304257 9.344431 8.548164 9.429208 28 C 13.017459 11.747235 9.604985 8.834262 9.585809 29 C 12.061746 10.948363 8.689276 7.934578 8.580565 30 C 10.717793 9.578399 7.347674 6.561150 7.249823 31 C 14.391938 13.155533 10.978042 10.229299 10.940317 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495539 3.750859 3.837999 2.795637 2.181880 35 H 6.026126 6.686831 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627046 7.870233 6.525514 5.665560 6.792379 38 H 11.451114 9.812758 8.150099 7.331381 8.366546 39 H 13.614276 12.086434 10.224044 9.433933 10.358456 40 H 12.455975 11.492164 9.143877 8.431393 8.956572 41 H 10.017157 9.040460 6.715116 5.953650 6.519442 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670021 4.969602 4.268685 2.993037 22 C 4.481464 5.647098 6.067362 5.479542 4.284597 23 C 6.415134 7.602570 8.202286 7.778010 6.647912 24 C 6.527366 7.605179 7.972877 7.379808 6.293847 25 C 7.833039 8.820721 9.069373 8.415776 7.410311 26 C 8.945519 9.968932 10.312560 9.731095 8.717378 27 C 10.172299 11.132166 11.385276 10.759634 9.804043 28 C 10.416568 11.275408 11.357645 10.636022 9.763156 29 C 9.485412 10.280715 10.247322 9.451909 8.621118 30 C 8.160717 9.013755 9.047718 8.270406 7.369642 31 C 11.776440 12.586952 12.608380 11.867133 11.047800 32 H 5.000558 5.242005 5.486608 5.394497 5.087173 33 H 4.300763 5.449141 6.348507 6.247005 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686669 37 H 7.272519 8.466192 9.145168 8.792231 7.676634 38 H 8.983742 10.075580 10.557821 10.066870 9.009475 39 H 11.049105 12.032715 12.347010 11.765512 10.798844 40 H 9.907606 10.605626 10.431881 9.570214 8.831502 41 H 7.503985 8.289218 8.208409 7.354850 6.493239 42 H 4.066160 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470535 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971949 3.755124 2.420680 30 C 5.105843 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805571 9.842309 10.005823 11.351614 33 H 4.647157 5.271558 6.603273 7.213126 8.658096 34 H 3.873563 4.588304 6.223343 6.566677 7.935356 35 H 6.005842 7.061418 9.143268 8.881444 9.916286 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240861 2.943643 38 H 6.202554 4.841418 2.712798 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954636 6.192113 5.917924 4.623381 3.405000 41 H 4.477440 3.778543 4.072689 2.667574 2.149547 42 H 2.693317 3.888081 6.087806 5.899804 7.096050 43 H 2.770718 3.486266 5.205682 5.384642 6.699866 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487112 13.738608 13.958706 12.959224 11.629334 33 H 9.506984 10.858691 11.417687 10.729377 9.360745 34 H 8.931433 10.213114 10.598295 9.781511 8.437790 35 H 11.154292 12.180991 12.101143 10.975354 9.830814 36 H 6.252443 7.325324 7.314283 6.223414 4.923615 37 H 2.884833 4.218142 5.266985 5.308235 4.319971 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300021 9.451077 9.560135 8.541039 7.253113 43 H 7.708932 8.959671 9.316905 8.507566 7.182069 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836390 4.164470 0.000000 34 H 11.984582 5.223718 3.852470 0.000000 35 H 13.308263 6.126479 7.329373 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821532 37 H 6.598421 10.681200 7.211779 6.970736 10.070358 38 H 4.576424 12.486596 9.235737 8.839575 11.427276 39 H 2.672291 14.623025 11.574788 11.020967 13.143189 40 H 2.674147 13.303382 11.360115 10.304224 11.102497 41 H 4.593617 10.882897 8.934953 7.896130 8.979041 42 H 10.883979 4.586868 3.829267 4.541590 6.136186 43 H 10.691767 5.131900 2.758222 4.519607 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607656 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548048 6.333962 4.960918 4.306063 0.000000 41 H 4.115068 4.805245 4.303163 4.959302 2.478216 42 H 2.668477 7.061656 8.473451 10.384586 8.879153 43 H 3.314865 6.033460 7.671575 9.781974 9.039489 41 42 43 41 H 0.000000 42 H 6.513081 0.000000 43 H 6.669577 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473928212 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000035 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2661. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2353 1845. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2661. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3195 994. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000171 0.000000076 0.000000187 2 9 -0.000001532 -0.000000405 0.000000717 3 9 -0.000000505 -0.000000186 -0.000000426 4 8 -0.000000564 -0.000000172 -0.000000015 5 1 -0.000000590 -0.000000158 0.000000264 6 7 -0.000001517 -0.000000518 -0.000000725 7 7 -0.000001217 -0.000000459 -0.000000804 8 7 -0.000000973 -0.000000344 -0.000000696 9 7 0.000000519 0.000000169 0.000000055 10 7 0.000002572 0.000000832 0.000000502 11 6 -0.000001536 -0.000000555 -0.000000827 12 6 -0.000001162 -0.000000406 -0.000000619 13 6 -0.000000582 -0.000000238 -0.000000637 14 6 -0.000000509 -0.000000158 -0.000000189 15 6 -0.000000768 -0.000000255 0.000000000 16 6 -0.000001027 -0.000000286 0.000000297 17 6 -0.000001270 -0.000000337 0.000000445 18 6 -0.000001244 -0.000000355 0.000000326 19 6 -0.000000997 -0.000000280 0.000000016 20 6 -0.000000774 -0.000000271 -0.000000137 21 6 -0.000000119 -0.000000051 -0.000000133 22 6 0.000000179 0.000000052 0.000000032 23 6 0.000000634 0.000000209 0.000000280 24 6 0.000000775 0.000000255 0.000000203 25 6 0.000001157 0.000000385 0.000000274 26 6 0.000001425 0.000000468 0.000000421 27 6 0.000001789 0.000000613 0.000000471 28 6 0.000001889 0.000000609 0.000000406 29 6 0.000001624 0.000000509 0.000000275 30 6 0.000001263 0.000000412 0.000000200 31 6 0.000002277 0.000000724 0.000000425 32 1 -0.000001794 -0.000000632 -0.000000916 33 1 -0.000001023 -0.000000366 -0.000000522 34 1 -0.000001074 -0.000000290 0.000000389 35 1 -0.000001410 -0.000000389 0.000000488 36 1 -0.000000053 -0.000000039 -0.000000229 37 1 0.000000775 0.000000274 0.000000409 38 1 0.000001364 0.000000458 0.000000460 39 1 0.000002006 0.000000667 0.000000562 40 1 0.000001700 0.000000536 0.000000201 41 1 0.000001050 0.000000327 0.000000097 42 1 -0.000000519 -0.000000233 -0.000000788 43 1 -0.000000407 -0.000000193 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002572 RMS 0.000000790 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 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= -1.05D-11 DEPred=-7.58D-12 R= 1.38D+00 Trust test= 1.38D+00 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.60241901D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 -0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 -0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 -0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 -0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 -0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 -0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 -0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 -0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 -0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 -0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 -0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 -0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 -0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00000 0.00000 3.13751 D5 -2.86446 -0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 0.00000 0.00000 -0.00000 -0.00000 1.31340 D8 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-3.10807 0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08496 0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 -0.00000 0.00000 -0.00000 -0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 -0.00000 -0.00000 3.05114 D69 3.06302 0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08270 -0.00000 0.00000 0.00000 0.00000 0.08270 D72 -3.11815 -0.00000 0.00000 0.00000 0.00000 -3.11815 D73 -3.06582 -0.00000 0.00000 0.00000 0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D76 3.13500 0.00000 0.00000 0.00000 0.00000 3.13500 D77 -3.13212 0.00000 0.00000 -0.00000 -0.00000 -3.13213 D78 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D79 -3.09281 -0.00000 0.00000 -0.00004 -0.00004 -3.09286 D80 0.04959 -0.00000 0.00000 -0.00004 -0.00004 0.04955 D81 0.05905 -0.00000 0.00000 -0.00004 -0.00004 0.05901 D82 -3.08173 -0.00000 0.00000 -0.00004 -0.00004 -3.08177 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D87 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.701470D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200621 5.357295 7.722661 2 9 0 -0.349925 7.417934 1.469623 3 9 0 2.952295 10.149495 4.814113 4 8 0 2.729754 5.925646 5.047762 5 1 0 1.785144 5.732429 4.980052 6 7 0 5.158139 6.088293 1.631974 7 7 0 4.906014 8.150125 2.525584 8 7 0 4.745845 7.199229 3.471107 9 7 0 1.882680 7.727843 8.746254 10 7 0 -0.105242 9.146653 15.942542 11 6 0 5.151695 7.433675 1.444586 12 6 0 4.894494 5.980079 2.920972 13 6 0 4.414077 7.549008 4.828422 14 6 0 2.914225 7.317102 5.135082 15 6 0 2.014235 8.094526 4.123092 16 6 0 1.193724 7.391103 3.236058 17 6 0 0.433825 8.105568 2.322593 18 6 0 0.417217 9.501091 2.306414 19 6 0 1.256586 10.199053 3.160038 20 6 0 2.045114 9.486317 4.023921 21 6 0 2.562539 7.842267 6.470886 22 6 0 2.206061 7.121806 7.593367 23 6 0 1.769425 5.504772 9.340497 24 6 0 1.643087 6.851459 9.725532 25 6 0 1.270721 7.321067 11.068397 26 6 0 1.070063 6.427764 12.128676 27 6 0 0.716106 6.893108 13.384908 28 6 0 0.558533 8.268835 13.596115 29 6 0 0.758891 9.171488 12.542732 30 6 0 1.112097 8.695798 11.291395 31 6 0 0.192522 8.752927 14.890556 32 1 0 5.339624 7.900396 0.486923 33 1 0 4.803702 5.067501 3.491970 34 1 0 1.168355 6.308355 3.198602 35 1 0 -0.298597 9.996189 1.649616 36 1 0 2.576521 8.920319 6.595972 37 1 0 1.619116 4.621714 9.947166 38 1 0 1.191538 5.359514 11.987046 39 1 0 0.562481 6.197423 14.202317 40 1 0 0.636515 10.235976 12.710076 41 1 0 1.268471 9.385572 10.469764 42 1 0 4.668003 8.597193 4.970532 43 1 0 4.998712 6.932094 5.515101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060595 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799152 4.441008 4.571679 0.966543 0.000000 6 N 6.810120 5.668604 5.611160 4.194176 4.765853 7 N 6.490659 5.410734 3.612736 4.005720 4.648601 8 N 5.286454 5.479109 3.704667 2.858754 3.632378 9 N 2.601601 7.617738 4.740275 4.200511 4.263270 10 N 9.340380 14.577851 11.584307 11.709327 11.636438 11 C 7.241161 5.501699 4.854560 4.595957 5.169857 12 C 5.540851 5.628301 4.973947 3.035177 3.737540 13 C 4.252012 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525932 3.617724 2.362279 2.463943 2.523165 16 C 5.027904 2.346032 3.632018 2.790917 2.478404 17 C 6.311521 1.347095 4.089987 4.177307 3.810504 18 C 7.048922 2.372398 3.624307 5.064249 4.818960 19 C 6.719475 3.629463 2.369356 4.898543 4.852067 20 C 5.545600 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803028 2.867073 2.393048 2.697841 22 C 1.769250 6.642364 4.177082 2.860972 2.989474 23 C 1.680796 8.372724 6.592480 4.418931 4.366413 24 C 2.560247 8.511935 6.059134 4.890758 4.877704 25 C 3.989369 9.735109 7.067090 6.350120 6.313189 26 C 4.673012 10.798714 8.420031 7.290134 7.217871 27 C 6.051740 11.974385 9.437326 8.631267 8.551704 28 C 6.758032 12.190207 9.294651 9.125738 9.065015 29 C 6.313457 11.265797 8.093150 8.402046 8.371049 30 C 5.006630 10.011876 6.888740 7.019509 7.004827 31 C 8.181778 13.498070 10.540468 10.550434 10.482268 32 H 8.287134 5.793913 5.429766 5.613582 6.125570 33 H 4.975817 6.014506 5.567983 2.730963 3.430482 34 H 4.736791 2.554546 4.532843 2.450270 1.971213 35 H 8.040354 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091034 2.197066 3.374685 3.660617 37 H 2.414053 9.141373 7.660415 5.190175 5.092492 38 H 4.382149 10.827252 8.803133 7.130237 7.041974 39 H 6.736117 12.823558 10.462718 9.411526 9.314575 40 H 7.149984 11.630228 8.229006 9.037237 9.019676 41 H 4.964121 9.353788 5.950229 6.595797 6.614329 42 H 4.915193 6.231101 2.319000 3.301506 4.064215 43 H 3.896489 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929329 6.025307 0.000000 10 N 15.551499 14.356898 13.522655 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205802 1.345761 6.786724 14.303351 13 C 3.592297 2.430310 1.440389 4.667907 12.103734 14 C 4.337844 3.386832 2.477406 3.778009 11.369505 15 C 4.484950 3.304165 2.947598 4.639546 12.053985 16 C 4.470681 3.855124 3.565056 5.563300 12.892789 17 C 5.183194 4.477015 4.553466 6.595853 13.670313 18 C 5.880340 4.692807 5.039057 6.838387 13.650736 19 C 5.869876 4.233079 4.612010 6.140414 12.897850 20 C 5.192196 3.495020 3.581944 5.041731 12.115814 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440688 7.954818 6.795587 2.303909 7.769471 24 C 8.856844 8.010772 6.990414 1.335829 6.853889 25 C 10.279972 9.321070 8.355247 2.435633 5.383617 26 C 11.269799 10.483340 9.437163 3.713668 4.829004 27 C 12.590109 11.707277 10.705885 4.855388 3.506361 28 C 13.001993 11.894173 11.008789 5.056402 2.591694 29 C 12.161584 10.889677 10.103465 4.214293 3.507998 30 C 10.792309 9.567183 8.752185 2.829925 4.828909 31 C 14.406513 13.246619 12.391551 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573985 13.991210 34 H 4.291984 4.220801 3.696803 5.770758 13.118155 35 H 6.711775 5.591354 6.048736 7.763094 14.319457 36 H 6.271076 4.752662 4.175272 2.554824 9.726328 37 H 9.155214 8.850607 7.639329 3.340613 7.706688 38 H 11.112720 10.540593 9.409509 4.073008 5.627612 39 H 13.384525 12.610528 11.561273 5.818396 3.488867 40 H 12.663834 11.238473 10.557792 4.853406 3.490798 41 H 10.203337 8.824286 8.115012 2.468969 5.647608 42 H 4.204853 2.496856 2.051497 4.771778 11.977929 43 H 3.976945 3.229458 2.076828 4.558862 11.818890 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769864 2.560141 1.561567 0.000000 16 C 4.344735 3.973156 3.596002 2.563570 1.398167 17 C 4.845682 4.977282 4.736174 3.831991 2.395749 18 C 5.237579 5.728981 5.113321 4.359612 2.798073 19 C 5.075624 5.575955 4.447021 3.867067 2.435270 20 C 4.529586 4.650717 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825066 5.510217 3.564092 2.565697 3.609125 23 C 8.803740 7.155577 5.615328 4.720236 5.829929 24 C 9.012401 7.591640 5.669801 4.785901 5.750678 25 C 10.377494 9.017235 6.990703 6.156732 7.027682 26 C 11.481348 9.980407 8.107609 7.287127 8.231581 27 C 12.749038 11.304270 9.344445 8.548165 9.429198 28 C 13.017461 11.747241 9.604989 8.834261 9.585803 29 C 12.061740 10.948360 8.689270 7.934576 8.580564 30 C 10.717786 9.578394 7.347667 6.561147 7.249823 31 C 14.391940 13.155538 10.978046 10.229298 10.940311 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845310 3.366102 4.164411 34 H 4.495544 3.750861 3.838000 2.795637 2.181880 35 H 6.026126 6.686829 6.188926 5.445016 3.883761 36 H 5.947975 5.246298 2.895054 2.195119 2.667064 37 H 9.627050 7.870239 6.525518 5.665560 6.792376 38 H 11.451133 9.812782 8.150125 7.331385 8.366533 39 H 13.614291 12.086453 10.224064 9.433935 10.358444 40 H 12.455963 11.492154 9.143863 8.431389 8.956573 41 H 10.017143 9.040447 6.715098 5.953646 6.519448 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765267 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541372 4.670020 4.969601 4.268685 2.993036 22 C 4.481460 5.647093 6.067358 5.479540 4.284595 23 C 6.415127 7.602562 8.202278 7.778005 6.647909 24 C 6.527359 7.605170 7.972868 7.379803 6.293844 25 C 7.833030 8.820710 9.069362 8.415768 7.410306 26 C 8.945500 9.968906 10.312536 9.731079 8.717370 27 C 10.172280 11.132141 11.385252 10.759618 9.804034 28 C 10.416557 11.275394 11.357631 10.636011 9.763150 29 C 9.485412 10.280715 10.247322 9.451907 8.621116 30 C 8.160719 9.013758 9.047720 8.270407 7.369642 31 C 11.776429 12.586937 12.608365 11.867122 11.047793 32 H 5.000561 5.242007 5.486607 5.394494 5.087169 33 H 4.300762 5.449139 6.348505 6.247002 5.236288 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896541 2.686669 37 H 7.272512 8.466184 9.145161 8.792226 7.676631 38 H 8.983715 10.075544 10.557787 10.066849 9.009465 39 H 11.049080 12.032681 12.346977 11.765490 10.798832 40 H 9.907613 10.605636 10.431890 9.570218 8.831502 41 H 7.503998 8.289236 8.208426 7.354861 6.493244 42 H 4.066162 5.018121 5.097425 4.181101 2.926800 43 H 4.458998 5.692745 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019100 2.506587 1.400873 27 C 7.218997 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216952 4.262233 2.791924 29 C 6.472039 5.549028 4.971951 3.755124 2.420680 30 C 5.105840 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621200 5.691853 4.221568 32 H 6.597226 7.805572 9.842312 10.005826 11.351616 33 H 4.647158 5.271561 6.603281 7.213133 8.658103 34 H 3.873561 4.588300 6.223336 6.566669 7.935347 35 H 6.005840 7.061413 9.143260 8.881435 9.916273 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202558 4.841420 2.712798 2.746678 2.167458 39 H 8.153574 6.872705 5.057052 4.651567 3.403768 40 H 6.954631 6.192111 5.917925 4.623381 3.405000 41 H 4.477435 3.778541 4.072691 2.667574 2.149547 42 H 2.693317 3.888082 6.087810 5.899808 7.096054 43 H 2.770719 3.486270 5.205690 5.384650 6.699875 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487122 13.738616 13.958707 12.959218 11.629327 33 H 9.507001 10.858706 11.417695 10.729376 9.360743 34 H 8.931413 10.213094 10.598285 9.781511 8.437792 35 H 11.154263 12.180961 12.101127 10.975354 9.830818 36 H 6.252445 7.325325 7.314282 6.223409 4.923611 37 H 2.884834 4.218144 5.266989 5.308239 4.319975 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300038 9.451091 9.560139 8.541030 7.253102 43 H 7.708957 8.959694 9.316913 8.507560 7.182061 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836398 4.164470 0.000000 34 H 11.984572 5.223723 3.852471 0.000000 35 H 13.308245 6.126478 7.329371 4.260448 0.000000 36 H 8.632010 6.781995 5.425806 4.510810 5.821532 37 H 6.598424 10.681204 7.211786 6.970728 10.070349 38 H 4.576424 12.486613 9.235762 8.839546 11.427235 39 H 2.672291 14.623038 11.574809 11.020941 13.143150 40 H 2.674147 13.303369 11.360108 10.304232 11.102508 41 H 4.593617 10.882883 8.934942 7.896143 8.979062 42 H 10.883982 4.586867 3.829267 4.541592 6.136187 43 H 10.691775 5.131900 2.758223 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607661 2.210946 0.000000 39 H 8.326284 4.658933 2.450558 0.000000 40 H 6.548041 6.333966 4.960918 4.306063 0.000000 41 H 4.115060 4.805248 4.303163 4.959302 2.478216 42 H 2.668476 7.061659 8.473479 10.384607 8.879135 43 H 3.314866 6.033467 7.671614 9.782005 9.039473 41 42 43 41 H 0.000000 42 H 6.513056 0.000000 43 H 6.669553 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167520 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475304435 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000038 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2482. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3462 1164. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2482. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3218 1007. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000161 0.000000068 0.000000192 2 9 -0.000001519 -0.000000401 0.000000716 3 9 -0.000000515 -0.000000210 -0.000000445 4 8 -0.000000570 -0.000000197 -0.000000023 5 1 -0.000000572 -0.000000148 0.000000255 6 7 -0.000001515 -0.000000540 -0.000000722 7 7 -0.000001220 -0.000000470 -0.000000840 8 7 -0.000000961 -0.000000393 -0.000000693 9 7 0.000000536 0.000000170 0.000000025 10 7 0.000002577 0.000000833 0.000000509 11 6 -0.000001528 -0.000000491 -0.000000841 12 6 -0.000001169 -0.000000405 -0.000000595 13 6 -0.000000627 -0.000000246 -0.000000611 14 6 -0.000000474 -0.000000138 -0.000000165 15 6 -0.000000750 -0.000000256 0.000000030 16 6 -0.000001043 -0.000000265 0.000000264 17 6 -0.000001297 -0.000000360 0.000000431 18 6 -0.000001219 -0.000000357 0.000000326 19 6 -0.000000974 -0.000000312 0.000000052 20 6 -0.000000784 -0.000000206 -0.000000133 21 6 -0.000000124 -0.000000072 -0.000000172 22 6 0.000000182 0.000000087 0.000000062 23 6 0.000000622 0.000000224 0.000000279 24 6 0.000000734 0.000000239 0.000000258 25 6 0.000001171 0.000000389 0.000000284 26 6 0.000001450 0.000000469 0.000000379 27 6 0.000001805 0.000000605 0.000000479 28 6 0.000001903 0.000000605 0.000000367 29 6 0.000001605 0.000000533 0.000000266 30 6 0.000001254 0.000000379 0.000000185 31 6 0.000002253 0.000000744 0.000000471 32 1 -0.000001790 -0.000000634 -0.000000926 33 1 -0.000001026 -0.000000355 -0.000000514 34 1 -0.000001084 -0.000000299 0.000000396 35 1 -0.000001431 -0.000000393 0.000000481 36 1 -0.000000054 -0.000000029 -0.000000233 37 1 0.000000777 0.000000266 0.000000420 38 1 0.000001382 0.000000452 0.000000454 39 1 0.000002014 0.000000665 0.000000570 40 1 0.000001690 0.000000532 0.000000201 41 1 0.000001038 0.000000330 0.000000092 42 1 -0.000000502 -0.000000228 -0.000000790 43 1 -0.000000409 -0.000000188 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002577 RMS 0.000000790 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 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 DE= -2.59D-11 DEPred=-2.70D-12 R= 9.59D+00 Trust test= 9.59D+00 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.86177973D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 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1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 -0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 -0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 -0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 -0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 -0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 -0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 -0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 -0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00000 -0.00000 3.13751 D5 -2.86446 0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D11 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10797 -0.00000 0.00000 -0.00000 -0.00000 -3.10797 D14 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13258 0.00000 0.00000 0.00000 0.00000 -3.13258 D16 0.00642 0.00000 0.00000 0.00000 0.00000 0.00642 D17 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 D18 3.10576 0.00000 0.00000 0.00000 0.00000 3.10576 D19 -0.03724 0.00000 0.00000 0.00000 0.00000 -0.03724 D20 1.78166 0.00000 0.00000 -0.00000 -0.00000 1.78166 D21 -0.33354 -0.00000 0.00000 -0.00000 -0.00000 -0.33354 D22 -2.41290 0.00000 0.00000 -0.00000 -0.00000 -2.41290 D23 -1.31351 0.00000 0.00000 -0.00000 -0.00000 -1.31351 D24 2.85448 -0.00000 0.00000 -0.00000 -0.00000 2.85448 D25 0.77512 0.00000 0.00000 -0.00000 -0.00000 0.77512 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 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1.01763 D45 0.10065 0.00000 0.00000 0.00000 0.00000 0.10065 D46 -3.03392 0.00000 0.00000 0.00000 0.00000 -3.03392 D47 -1.94677 0.00000 0.00000 0.00000 0.00000 -1.94677 D48 1.20185 0.00000 0.00000 0.00000 0.00000 1.20185 D49 2.23870 0.00000 0.00000 0.00000 0.00000 2.23870 D50 -0.89587 0.00000 0.00000 0.00000 0.00000 -0.89587 D51 -3.10981 0.00000 0.00000 -0.00000 -0.00000 -3.10981 D52 -0.02704 0.00000 0.00000 0.00000 0.00000 -0.02704 D53 -0.02174 0.00000 0.00000 -0.00000 -0.00000 -0.02174 D54 3.06102 0.00000 0.00000 0.00000 0.00000 3.06102 D55 0.05271 0.00000 0.00000 0.00000 0.00000 0.05271 D56 -3.12603 0.00000 0.00000 0.00000 0.00000 -3.12603 D57 -3.03419 0.00000 0.00000 0.00000 0.00000 -3.03418 D58 0.07026 -0.00000 0.00000 0.00000 0.00000 0.07026 D59 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D60 -0.05385 -0.00000 0.00000 -0.00000 -0.00000 -0.05385 D61 0.05274 -0.00000 0.00000 -0.00000 -0.00000 0.05274 D62 -3.13896 -0.00000 0.00000 -0.00000 -0.00000 -3.13896 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08437 -0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 -0.00000 -0.00000 3.05114 D69 3.06302 -0.00000 0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 -0.00000 -0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00000 -0.00000 0.08269 D72 -3.11815 -0.00000 0.00000 -0.00001 -0.00001 -3.11815 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13213 -0.00000 0.00000 0.00001 0.00001 -3.13212 D78 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D79 -3.09286 0.00000 0.00000 0.00006 0.00006 -3.09279 D80 0.04955 0.00000 0.00000 0.00006 0.00006 0.04961 D81 0.05901 0.00000 0.00000 0.00006 0.00006 0.05907 D82 -3.08177 0.00000 0.00000 0.00006 0.00006 -3.08171 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.996550D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200596 5.357297 7.722655 2 9 0 -0.349913 7.417962 1.469604 3 9 0 2.952306 10.149495 4.814117 4 8 0 2.729735 5.925648 5.047758 5 1 0 1.785124 5.732438 4.980043 6 7 0 5.158139 6.088273 1.631984 7 7 0 4.906022 8.150108 2.525590 8 7 0 4.745843 7.199215 3.471114 9 7 0 1.882673 7.727845 8.746253 10 7 0 -0.105225 9.146645 15.942551 11 6 0 5.151703 7.433656 1.444594 12 6 0 4.894488 5.980063 2.920981 13 6 0 4.414072 7.548997 4.828427 14 6 0 2.914216 7.317103 5.135081 15 6 0 2.014237 8.094534 4.123088 16 6 0 1.193726 7.391118 3.236048 17 6 0 0.433836 8.105590 2.322581 18 6 0 0.417236 9.501113 2.306405 19 6 0 1.256606 10.199068 3.160034 20 6 0 2.045125 9.486325 4.023920 21 6 0 2.562530 7.842268 6.470884 22 6 0 2.206048 7.121809 7.593364 23 6 0 1.769404 5.504774 9.340493 24 6 0 1.643078 6.851461 9.725530 25 6 0 1.270718 7.321068 11.068397 26 6 0 1.070129 6.427767 12.128692 27 6 0 0.716177 6.893109 13.384926 28 6 0 0.558540 8.268831 13.596120 29 6 0 0.758830 9.171481 12.542721 30 6 0 1.112032 8.695793 11.291382 31 6 0 0.192534 8.752920 14.890563 32 1 0 5.339640 7.900374 0.486932 33 1 0 4.803687 5.067486 3.491980 34 1 0 1.168350 6.308370 3.198590 35 1 0 -0.298572 9.996216 1.649605 36 1 0 2.576518 8.920320 6.595971 37 1 0 1.619087 4.621716 9.947160 38 1 0 1.191659 5.359522 11.987072 39 1 0 0.562607 6.197427 14.202348 40 1 0 0.636404 10.235966 12.710054 41 1 0 1.268354 9.385566 10.469738 42 1 0 4.668005 8.597181 4.970538 43 1 0 4.998700 6.932080 5.515109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060600 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799155 4.441008 4.571678 0.966543 0.000000 6 N 6.810114 5.668604 5.611166 4.194175 4.765852 7 N 6.490655 5.410729 3.612742 4.005718 4.648599 8 N 5.286450 5.479108 3.704671 2.858753 3.632377 9 N 2.601601 7.617748 4.740274 4.200511 4.263273 10 N 9.340378 14.577874 11.584311 11.709327 11.636443 11 C 7.241157 5.501696 4.854566 4.595955 5.169855 12 C 5.540845 5.628302 4.973952 3.035176 3.737539 13 C 4.252009 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617725 2.362279 2.463943 2.523165 16 C 5.027908 2.346032 3.632018 2.790917 2.478404 17 C 6.311526 1.347095 4.089987 4.177307 3.810503 18 C 7.048925 2.372398 3.624307 5.064249 4.818959 19 C 6.719477 3.629464 2.369356 4.898543 4.852066 20 C 5.545601 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803030 2.867072 2.393048 2.697842 22 C 1.769251 6.642370 4.177081 2.860972 2.989477 23 C 1.680796 8.372735 6.592479 4.418930 4.366417 24 C 2.560246 8.511947 6.059133 4.890757 4.877708 25 C 3.989368 9.735125 7.067090 6.350120 6.313194 26 C 4.673010 10.798757 8.420027 7.290133 7.217886 27 C 6.051738 11.974427 9.437325 8.631267 8.551717 28 C 6.758030 12.190227 9.294654 9.125738 9.065020 29 C 6.313456 11.265792 8.093156 8.402046 8.371045 30 C 5.006630 10.011865 6.888746 7.019509 7.004821 31 C 8.181777 13.498092 10.540471 10.550434 10.482273 32 H 8.287130 5.793909 5.429773 5.613580 6.125568 33 H 4.975810 6.014510 5.567986 2.730963 3.430483 34 H 4.736796 2.554546 4.532843 2.450270 1.971214 35 H 8.040357 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091036 2.197065 3.374685 3.660617 37 H 2.414053 9.141384 7.660414 5.190175 5.092497 38 H 4.382147 10.827315 8.803125 7.130235 7.041997 39 H 6.736115 12.823617 10.462714 9.411526 9.314594 40 H 7.149983 11.630206 8.229016 9.037237 9.019667 41 H 4.964121 9.353751 5.950239 6.595797 6.614314 42 H 4.915192 6.231099 2.319002 3.301506 4.064215 43 H 3.896484 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001855 6.929328 6.025304 0.000000 10 N 15.551494 14.356898 13.522651 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786720 14.303344 13 C 3.592297 2.430310 1.440389 4.667904 12.103729 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484952 3.304165 2.947599 4.639549 12.053993 16 C 4.470681 3.855121 3.565055 5.563307 12.892803 17 C 5.183197 4.477012 4.553466 6.595861 13.670332 18 C 5.880346 4.692808 5.039059 6.838394 13.650755 19 C 5.869883 4.233083 4.612013 6.140418 12.897864 20 C 5.192202 3.495024 3.581947 5.041733 12.115823 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833489 4.842468 1.342015 8.896678 23 C 8.440681 7.954814 6.795582 2.303909 7.769468 24 C 8.856839 8.010769 6.990409 1.335829 6.853888 25 C 10.279967 9.321067 8.355241 2.435634 5.383617 26 C 11.269780 10.483324 9.437143 3.713667 4.829004 27 C 12.590092 11.707264 10.705867 4.855387 3.506362 28 C 13.001988 11.894172 11.008785 5.056402 2.591694 29 C 12.161590 10.889689 10.103473 4.214295 3.507998 30 C 10.792317 9.567195 8.752195 2.829928 4.828909 31 C 14.406508 13.246618 12.391547 6.454448 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433987 33 H 2.151099 3.232173 2.132615 6.573980 13.991200 34 H 4.291982 4.220795 3.696800 5.770765 13.118169 35 H 6.711782 5.591355 6.048738 7.763102 14.319478 36 H 6.271078 4.752664 4.175274 2.554825 9.726331 37 H 9.155208 8.850604 7.639324 3.340612 7.706682 38 H 11.112690 10.540564 9.409476 4.073004 5.627613 39 H 13.384501 12.610507 11.561247 5.818395 3.488867 40 H 12.663849 11.238494 10.557811 4.853409 3.490797 41 H 10.203355 8.824311 8.115036 2.468973 5.647608 42 H 4.204853 2.496857 2.051497 4.771776 11.977926 43 H 3.976944 3.229459 2.076828 4.558855 11.818879 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177893 3.769867 2.560141 1.561567 0.000000 16 C 4.344733 3.973158 3.596001 2.563570 1.398167 17 C 4.845681 4.977285 4.736174 3.831991 2.395750 18 C 5.237583 5.728986 5.113321 4.359612 2.798074 19 C 5.075631 5.575961 4.447022 3.867067 2.435271 20 C 4.529592 4.650722 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825065 5.510214 3.564090 2.565697 3.609127 23 C 8.803735 7.155570 5.615323 4.720236 5.829932 24 C 9.012397 7.591633 5.669795 4.785900 5.750682 25 C 10.377491 9.017228 6.990697 6.156732 7.027687 26 C 11.481333 9.980386 8.107587 7.287124 8.231594 27 C 12.749024 11.304251 9.344425 8.548164 9.429211 28 C 13.017459 11.747234 9.604984 8.834262 9.585810 29 C 12.061750 10.948366 8.689280 7.934580 8.580564 30 C 10.717797 9.578401 7.347679 6.561151 7.249822 31 C 14.391938 13.155531 10.978041 10.229299 10.940319 32 H 1.081787 3.132148 4.452946 5.275241 4.931292 33 H 3.148279 1.080315 2.845309 3.366103 4.164414 34 H 4.495539 3.750860 3.837999 2.795637 2.181880 35 H 6.026130 6.686834 6.188926 5.445016 3.883761 36 H 5.947978 5.246299 2.895055 2.195119 2.667065 37 H 9.627046 7.870232 6.525514 5.665560 6.792379 38 H 11.451106 9.812748 8.150088 7.331379 8.366550 39 H 13.614270 12.086425 10.224036 9.433932 10.358461 40 H 12.455981 11.492169 9.143884 8.431395 8.956570 41 H 10.017165 9.040467 6.715126 5.953653 6.519438 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670021 4.969602 4.268685 2.993036 22 C 4.481464 5.647098 6.067361 5.479541 4.284597 23 C 6.415134 7.602571 8.202285 7.778009 6.647911 24 C 6.527367 7.605180 7.972877 7.379808 6.293847 25 C 7.833041 8.820723 9.069374 8.415776 7.410311 26 C 8.945526 9.968940 10.312568 9.731100 8.717381 27 C 10.172305 11.132174 11.385284 10.759639 9.804046 28 C 10.416570 11.275410 11.357647 10.636023 9.763157 29 C 9.485410 10.280711 10.247318 9.451906 8.621117 30 C 8.160714 9.013750 9.047712 8.270402 7.369641 31 C 11.776443 12.586955 12.608383 11.867135 11.047801 32 H 5.000558 5.242006 5.486611 5.394501 5.087175 33 H 4.300765 5.449144 6.348510 6.247007 5.236292 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837375 3.896540 2.686669 37 H 7.272519 8.466192 9.145168 8.792230 7.676634 38 H 8.983752 10.075593 10.557833 10.066877 9.009479 39 H 11.049115 12.032727 12.347021 11.765519 10.798848 40 H 9.907601 10.605618 10.431873 9.570209 8.831500 41 H 7.503977 8.289206 8.208396 7.354842 6.493235 42 H 4.066160 5.018120 5.097424 4.181102 2.926801 43 H 4.458997 5.692744 6.155121 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019872 4.726648 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403885 3.775190 2.420118 28 C 7.413967 6.329536 5.216950 4.262233 2.791923 29 C 6.472043 5.549030 4.971949 3.755124 2.420680 30 C 5.105844 4.165289 3.797461 2.476987 1.401704 31 C 8.794154 7.743634 6.621197 5.691853 4.221567 32 H 6.597227 7.805571 9.842308 10.005823 11.351614 33 H 4.647157 5.271557 6.603271 7.213124 8.658094 34 H 3.873563 4.588304 6.223344 6.566678 7.935358 35 H 6.005841 7.061417 9.143267 8.881445 9.916287 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202551 4.841416 2.712797 2.746676 2.167458 39 H 8.153571 6.872703 5.057051 4.651567 3.403768 40 H 6.954638 6.192114 5.917923 4.623381 3.405000 41 H 4.477443 3.778544 4.072689 2.667574 2.149547 42 H 2.693318 3.888081 6.087806 5.899803 7.096049 43 H 2.770717 3.486266 5.205681 5.384640 6.699864 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487108 13.738605 13.958707 12.959228 11.629338 33 H 9.506977 10.858684 11.417685 10.729378 9.360747 34 H 8.931440 10.213120 10.598297 9.781508 8.437787 35 H 11.154301 12.181000 12.101145 10.975348 9.830807 36 H 6.252442 7.325323 7.314284 6.223416 4.923618 37 H 2.884832 4.218140 5.266984 5.308233 4.319970 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300014 9.451071 9.560135 8.541044 7.253119 43 H 7.708922 8.959662 9.316902 8.507570 7.182075 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836387 4.164470 0.000000 34 H 11.984585 5.223717 3.852472 0.000000 35 H 13.308266 6.126483 7.329377 4.260448 0.000000 36 H 8.632013 6.781998 5.425806 4.510811 5.821532 37 H 6.598419 10.681200 7.211777 6.970736 10.070357 38 H 4.576424 12.486589 9.235725 8.839586 11.427290 39 H 2.672291 14.623020 11.574778 11.020976 13.143203 40 H 2.674147 13.303389 11.360119 10.304219 11.102486 41 H 4.593617 10.882904 8.934959 7.896122 8.979026 42 H 10.883979 4.586868 3.829267 4.541590 6.136186 43 H 10.691764 5.131900 2.758222 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607653 2.210948 0.000000 39 H 8.326280 4.658931 2.450559 0.000000 40 H 6.548051 6.333960 4.960918 4.306063 0.000000 41 H 4.115072 4.805243 4.303163 4.959302 2.478216 42 H 2.668477 7.061656 8.473439 10.384576 8.879163 43 H 3.314865 6.033460 7.671558 9.781961 9.039498 41 42 43 41 H 0.000000 42 H 6.513094 0.000000 43 H 6.669590 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473330779 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000057 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 178. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2798 118. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3023. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2586 1219. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000188 0.000000068 0.000000159 2 9 -0.000001545 -0.000000403 0.000000725 3 9 -0.000000532 -0.000000185 -0.000000432 4 8 -0.000000557 -0.000000141 -0.000000008 5 1 -0.000000612 -0.000000165 0.000000278 6 7 -0.000001522 -0.000000521 -0.000000688 7 7 -0.000001207 -0.000000405 -0.000000782 8 7 -0.000000995 -0.000000316 -0.000000701 9 7 0.000000490 0.000000147 0.000000140 10 7 0.000002569 0.000000829 0.000000490 11 6 -0.000001553 -0.000000615 -0.000000799 12 6 -0.000001145 -0.000000429 -0.000000671 13 6 -0.000000526 -0.000000219 -0.000000650 14 6 -0.000000547 -0.000000228 -0.000000207 15 6 -0.000000794 -0.000000193 -0.000000046 16 6 -0.000001028 -0.000000327 0.000000319 17 6 -0.000001243 -0.000000347 0.000000457 18 6 -0.000001279 -0.000000342 0.000000321 19 6 -0.000000989 -0.000000272 0.000000011 20 6 -0.000000731 -0.000000303 -0.000000129 21 6 -0.000000109 -0.000000018 -0.000000081 22 6 0.000000175 0.000000020 -0.000000023 23 6 0.000000636 0.000000213 0.000000309 24 6 0.000000830 0.000000287 0.000000137 25 6 0.000001140 0.000000365 0.000000259 26 6 0.000001414 0.000000485 0.000000437 27 6 0.000001796 0.000000551 0.000000438 28 6 0.000001883 0.000000624 0.000000409 29 6 0.000001644 0.000000510 0.000000229 30 6 0.000001262 0.000000426 0.000000218 31 6 0.000002277 0.000000737 0.000000470 32 1 -0.000001798 -0.000000628 -0.000000905 33 1 -0.000001019 -0.000000365 -0.000000542 34 1 -0.000001059 -0.000000286 0.000000379 35 1 -0.000001392 -0.000000378 0.000000485 36 1 -0.000000053 -0.000000049 -0.000000227 37 1 0.000000773 0.000000291 0.000000385 38 1 0.000001348 0.000000477 0.000000479 39 1 0.000002003 0.000000666 0.000000573 40 1 0.000001699 0.000000544 0.000000206 41 1 0.000001052 0.000000324 0.000000105 42 1 -0.000000541 -0.000000233 -0.000000788 43 1 -0.000000406 -0.000000198 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002569 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000019 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= -8.19D-12 DEPred=-6.00D-12 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-6.52689608D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609782D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-9.457740D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200628 5.357295 7.722662 2 9 0 -0.349927 7.417926 1.469627 3 9 0 2.952291 10.149495 4.814112 4 8 0 2.729758 5.925646 5.047762 5 1 0 1.785148 5.732427 4.980054 6 7 0 5.158139 6.088297 1.631972 7 7 0 4.906011 8.150129 2.525583 8 7 0 4.745845 7.199233 3.471105 9 7 0 1.882682 7.727842 8.746254 10 7 0 -0.105246 9.146655 15.942540 11 6 0 5.151692 7.433680 1.444584 12 6 0 4.894496 5.980083 2.920970 13 6 0 4.414078 7.549010 4.828421 14 6 0 2.914226 7.317102 5.135082 15 6 0 2.014234 8.094524 4.123093 16 6 0 1.193723 7.391099 3.236061 17 6 0 0.433823 8.105563 2.322596 18 6 0 0.417212 9.501085 2.306415 19 6 0 1.256582 10.199049 3.160038 20 6 0 2.045112 9.486315 4.023921 21 6 0 2.562540 7.842267 6.470886 22 6 0 2.206065 7.121806 7.593367 23 6 0 1.769430 5.504771 9.340499 24 6 0 1.643090 6.851458 9.725533 25 6 0 1.270722 7.321067 11.068397 26 6 0 1.070047 6.427763 12.128673 27 6 0 0.716088 6.893108 13.384904 28 6 0 0.558531 8.268836 13.596115 29 6 0 0.758907 9.171490 12.542735 30 6 0 1.112114 8.695799 11.291398 31 6 0 0.192519 8.752928 14.890555 32 1 0 5.339620 7.900401 0.486921 33 1 0 4.803705 5.067505 3.491968 34 1 0 1.168356 6.308351 3.198605 35 1 0 -0.298602 9.996182 1.649618 36 1 0 2.576521 8.920319 6.595972 37 1 0 1.619124 4.621713 9.947167 38 1 0 1.191508 5.359512 11.987039 39 1 0 0.562450 6.197422 14.202310 40 1 0 0.636542 10.235979 12.710081 41 1 0 1.268501 9.385574 10.469770 42 1 0 4.668002 8.597197 4.970531 43 1 0 4.998715 6.932098 5.515099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060594 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951203 4.236155 0.000000 5 H 2.799151 4.441008 4.571679 0.966543 0.000000 6 N 6.810121 5.668603 5.611159 4.194176 4.765854 7 N 6.490659 5.410735 3.612734 4.005720 4.648602 8 N 5.286455 5.479110 3.704666 2.858755 3.632378 9 N 2.601601 7.617736 4.740275 4.200511 4.263269 10 N 9.340380 14.577846 11.584306 11.709327 11.636437 11 C 7.241162 5.501699 4.854558 4.595958 5.169858 12 C 5.540852 5.628300 4.973946 3.035177 3.737540 13 C 4.252013 5.830474 2.983210 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525932 3.617724 2.362279 2.463943 2.523165 16 C 5.027903 2.346032 3.632018 2.790917 2.478404 17 C 6.311521 1.347095 4.089987 4.177306 3.810504 18 C 7.048922 2.372398 3.624307 5.064249 4.818960 19 C 6.719475 3.629463 2.369356 4.898543 4.852067 20 C 5.545600 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803028 2.867073 2.393048 2.697841 22 C 1.769250 6.642363 4.177082 2.860971 2.989474 23 C 1.680796 8.372721 6.592480 4.418931 4.366412 24 C 2.560247 8.511932 6.059134 4.890758 4.877702 25 C 3.989369 9.735106 7.067090 6.350120 6.313188 26 C 4.673012 10.798704 8.420032 7.290134 7.217868 27 C 6.051740 11.974375 9.437327 8.631267 8.551700 28 C 6.758032 12.190203 9.294651 9.125738 9.065013 29 C 6.313458 11.265799 8.093148 8.402046 8.371050 30 C 5.006630 10.011879 6.888739 7.019509 7.004828 31 C 8.181779 13.498066 10.540467 10.550434 10.482267 32 H 8.287135 5.793914 5.429764 5.613583 6.125571 33 H 4.975818 6.014505 5.567982 2.730963 3.430482 34 H 4.736791 2.554546 4.532843 2.450270 1.971213 35 H 8.040354 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091034 2.197067 3.374685 3.660617 37 H 2.414052 9.141371 7.660415 5.190175 5.092491 38 H 4.382150 10.827237 8.803135 7.130237 7.041969 39 H 6.736117 12.823544 10.462719 9.411526 9.314570 40 H 7.149984 11.630235 8.229004 9.037237 9.019678 41 H 4.964121 9.353798 5.950226 6.595797 6.614332 42 H 4.915194 6.231102 2.319000 3.301506 4.064215 43 H 3.896490 6.723827 3.876967 2.525770 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001859 6.929329 6.025307 0.000000 10 N 15.551500 14.356898 13.522656 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205803 1.345761 6.786724 14.303353 13 C 3.592297 2.430310 1.440389 4.667908 12.103735 14 C 4.337844 3.386832 2.477406 3.778009 11.369504 15 C 4.484949 3.304165 2.947598 4.639545 12.053983 16 C 4.470680 3.855125 3.565056 5.563299 12.892786 17 C 5.183193 4.477015 4.553465 6.595851 13.670309 18 C 5.880338 4.692807 5.039056 6.838386 13.650732 19 C 5.869874 4.233077 4.612008 6.140414 12.897848 20 C 5.192195 3.495019 3.581943 5.041730 12.115812 21 C 5.764428 4.599137 3.765501 2.377520 9.926265 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440689 7.954819 6.795589 2.303909 7.769471 24 C 8.856845 8.010773 6.990415 1.335829 6.853889 25 C 10.279973 9.321070 8.355248 2.435633 5.383617 26 C 11.269803 10.483344 9.437167 3.713669 4.829004 27 C 12.590113 11.707280 10.705889 4.855388 3.506362 28 C 13.001994 11.894173 11.008790 5.056401 2.591694 29 C 12.161582 10.889674 10.103462 4.214292 3.507998 30 C 10.792307 9.567180 8.752182 2.829925 4.828909 31 C 14.406514 13.246619 12.391552 6.454446 1.162050 32 H 2.151231 2.099171 3.122429 8.955265 16.433985 33 H 2.151099 3.232173 2.132615 6.573986 13.991212 34 H 4.291985 4.220803 3.696804 5.770756 13.118152 35 H 6.711773 5.591353 6.048735 7.763093 14.319452 36 H 6.271076 4.752661 4.175272 2.554824 9.726327 37 H 9.155215 8.850608 7.639330 3.340613 7.706689 38 H 11.112728 10.540600 9.409517 4.073008 5.627612 39 H 13.384531 12.610533 11.561279 5.818397 3.488867 40 H 12.663830 11.238467 10.557787 4.853405 3.490798 41 H 10.203332 8.824280 8.115006 2.468967 5.647608 42 H 4.204853 2.496856 2.051497 4.771779 11.977929 43 H 3.976945 3.229458 2.076828 4.558864 11.818892 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769863 2.560141 1.561567 0.000000 16 C 4.344735 3.973156 3.596002 2.563570 1.398167 17 C 4.845681 4.977281 4.736174 3.831991 2.395749 18 C 5.237578 5.728979 5.113321 4.359612 2.798073 19 C 5.075622 5.575953 4.447021 3.867067 2.435270 20 C 4.529584 4.650716 3.164233 2.587571 1.395662 21 C 5.668718 4.637635 2.492365 1.477787 2.424130 22 C 6.825066 5.510217 3.564092 2.565697 3.609125 23 C 8.803741 7.155579 5.615329 4.720236 5.829928 24 C 9.012402 7.591641 5.669802 4.785901 5.750677 25 C 10.377494 9.017236 6.990704 6.156732 7.027680 26 C 11.481352 9.980412 8.107614 7.287128 8.231578 27 C 12.749041 11.304275 9.344449 8.548166 9.429195 28 C 13.017462 11.747242 9.604990 8.834261 9.585801 29 C 12.061737 10.948358 8.689267 7.934575 8.580564 30 C 10.717784 9.578392 7.347664 6.561146 7.249824 31 C 14.391940 13.155540 10.978047 10.229298 10.940309 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845310 3.366102 4.164410 34 H 4.495545 3.750861 3.838001 2.795637 2.181880 35 H 6.026124 6.686827 6.188925 5.445016 3.883761 36 H 5.947975 5.246298 2.895054 2.195119 2.667064 37 H 9.627051 7.870240 6.525519 5.665560 6.792375 38 H 11.451140 9.812790 8.150133 7.331387 8.366529 39 H 13.614296 12.086459 10.224071 9.433936 10.358440 40 H 12.455958 11.492151 9.143858 8.431387 8.956574 41 H 10.017138 9.040442 6.715090 5.953644 6.519450 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765267 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541371 4.670019 4.969601 4.268685 2.993037 22 C 4.481459 5.647092 6.067357 5.479540 4.284595 23 C 6.415126 7.602561 8.202277 7.778005 6.647909 24 C 6.527357 7.605168 7.972867 7.379802 6.293844 25 C 7.833028 8.820707 9.069360 8.415767 7.410305 26 C 8.945494 9.968898 10.312528 9.731074 8.717367 27 C 10.172274 11.132133 11.385244 10.759613 9.804031 28 C 10.416555 11.275391 11.357628 10.636009 9.763148 29 C 9.485413 10.280717 10.247323 9.451908 8.621116 30 C 8.160721 9.013760 9.047723 8.270408 7.369642 31 C 11.776426 12.586934 12.608362 11.867119 11.047791 32 H 5.000561 5.242007 5.486606 5.394491 5.087168 33 H 4.300761 5.449138 6.348503 6.247000 5.236287 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395629 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896541 2.686670 37 H 7.272511 8.466182 9.145160 8.792226 7.676631 38 H 8.983706 10.075533 10.557777 10.066842 9.009462 39 H 11.049072 12.032670 12.346967 11.765484 10.798829 40 H 9.907616 10.605641 10.431895 9.570221 8.831503 41 H 7.504004 8.289244 8.208435 7.354867 6.493246 42 H 4.066162 5.018121 5.097425 4.181101 2.926800 43 H 4.458998 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556027 1.470536 0.000000 26 C 6.019876 4.726651 3.019100 2.506587 1.400873 27 C 7.218998 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216953 4.262233 2.791924 29 C 6.472038 5.549028 4.971951 3.755124 2.420680 30 C 5.105839 4.165287 3.797464 2.476987 1.401704 31 C 8.794152 7.743634 6.621200 5.691853 4.221568 32 H 6.597226 7.805572 9.842313 10.005826 11.351616 33 H 4.647158 5.271562 6.603282 7.213134 8.658106 34 H 3.873561 4.588299 6.223334 6.566667 7.935345 35 H 6.005840 7.061413 9.143258 8.881433 9.916271 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943646 38 H 6.202560 4.841421 2.712798 2.746678 2.167458 39 H 8.153575 6.872705 5.057052 4.651568 3.403768 40 H 6.954630 6.192110 5.917926 4.623381 3.405000 41 H 4.477433 3.778540 4.072691 2.667574 2.149547 42 H 2.693317 3.888082 6.087810 5.899808 7.096055 43 H 2.770719 3.486271 5.205692 5.384652 6.699877 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487125 13.738619 13.958707 12.959215 11.629324 33 H 9.507007 10.858712 11.417697 10.729375 9.360741 34 H 8.931407 10.213088 10.598282 9.781512 8.437794 35 H 11.154255 12.180952 12.101123 10.975356 9.830821 36 H 6.252446 7.325326 7.314281 6.223408 4.923609 37 H 2.884834 4.218144 5.266990 5.308241 4.319976 38 H 1.084423 2.128841 3.384369 3.876482 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300043 9.451096 9.560139 8.541026 7.253098 43 H 7.708965 8.959701 9.316916 8.507557 7.182057 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836400 4.164470 0.000000 34 H 11.984569 5.223724 3.852470 0.000000 35 H 13.308241 6.126476 7.329369 4.260449 0.000000 36 H 8.632009 6.781994 5.425806 4.510810 5.821532 37 H 6.598426 10.681205 7.211788 6.970727 10.070348 38 H 4.576423 12.486619 9.235772 8.839537 11.427223 39 H 2.672291 14.623043 11.574817 11.020932 13.143137 40 H 2.674147 13.303364 11.360105 10.304235 11.102515 41 H 4.593617 10.882877 8.934938 7.896149 8.979072 42 H 10.883982 4.586867 3.829268 4.541592 6.136187 43 H 10.691778 5.131900 2.758223 4.519608 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607663 2.210946 0.000000 39 H 8.326285 4.658934 2.450557 0.000000 40 H 6.548039 6.333968 4.960918 4.306063 0.000000 41 H 4.115056 4.805250 4.303163 4.959302 2.478216 42 H 2.668475 7.061659 8.473488 10.384615 8.879128 43 H 3.314866 6.033468 7.671627 9.782016 9.039466 41 42 43 41 H 0.000000 42 H 6.513047 0.000000 43 H 6.669543 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167520 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475853255 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.000071 -0.000040 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 941 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2448 2226. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000149 0.000000065 0.000000208 2 9 -0.000001512 -0.000000401 0.000000713 3 9 -0.000000521 -0.000000227 -0.000000461 4 8 -0.000000575 -0.000000218 -0.000000026 5 1 -0.000000558 -0.000000143 0.000000250 6 7 -0.000001516 -0.000000540 -0.000000733 7 7 -0.000001224 -0.000000489 -0.000000872 8 7 -0.000000950 -0.000000426 -0.000000670 9 7 0.000000554 0.000000181 -0.000000017 10 7 0.000002579 0.000000835 0.000000516 11 6 -0.000001516 -0.000000456 -0.000000858 12 6 -0.000001175 -0.000000395 -0.000000584 13 6 -0.000000661 -0.000000254 -0.000000591 14 6 -0.000000450 -0.000000108 -0.000000159 15 6 -0.000000736 -0.000000274 0.000000056 16 6 -0.000001047 -0.000000248 0.000000250 17 6 -0.000001316 -0.000000362 0.000000415 18 6 -0.000001196 -0.000000356 0.000000330 19 6 -0.000000971 -0.000000334 0.000000065 20 6 -0.000000790 -0.000000159 -0.000000125 21 6 -0.000000125 -0.000000083 -0.000000202 22 6 0.000000187 0.000000109 0.000000090 23 6 0.000000617 0.000000232 0.000000269 24 6 0.000000691 0.000000215 0.000000304 25 6 0.000001187 0.000000395 0.000000293 26 6 0.000001465 0.000000473 0.000000351 27 6 0.000001805 0.000000621 0.000000496 28 6 0.000001910 0.000000601 0.000000354 29 6 0.000001592 0.000000542 0.000000278 30 6 0.000001250 0.000000359 0.000000176 31 6 0.000002247 0.000000743 0.000000464 32 1 -0.000001787 -0.000000636 -0.000000932 33 1 -0.000001028 -0.000000351 -0.000000502 34 1 -0.000001092 -0.000000302 0.000000401 35 1 -0.000001444 -0.000000400 0.000000481 36 1 -0.000000055 -0.000000022 -0.000000235 37 1 0.000000781 0.000000254 0.000000433 38 1 0.000001392 0.000000440 0.000000448 39 1 0.000002018 0.000000667 0.000000569 40 1 0.000001686 0.000000528 0.000000200 41 1 0.000001033 0.000000334 0.000000089 42 1 -0.000000489 -0.000000225 -0.000000790 43 1 -0.000000409 -0.000000185 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002579 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000026 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 DE= 4.46D-11 DEPred=-9.46D-12 R=-4.71D+00 Trust test=-4.71D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.24396968D-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: 0.41499 0.58501 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 -0.00000 0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 -0.00000 0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 0.00000 2.59601 R5 1.82650 -0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 -0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 -0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 -0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 -0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92595 -0.00000 -0.00000 0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 -0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 0.00000 2.04788 R27 2.63752 -0.00000 -0.00000 0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 -0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 -0.00000 -0.00000 -0.00000 2.60899 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-0.00000 -0.00360 D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.235012D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200609 5.357296 7.722658 2 9 0 -0.349919 7.417947 1.469613 3 9 0 2.952300 10.149495 4.814115 4 8 0 2.729744 5.925647 5.047760 5 1 0 1.785134 5.732433 4.980048 6 7 0 5.158139 6.088283 1.631979 7 7 0 4.906017 8.150117 2.525587 8 7 0 4.745844 7.199222 3.471110 9 7 0 1.882677 7.727844 8.746253 10 7 0 -0.105233 9.146649 15.942547 11 6 0 5.151699 7.433666 1.444590 12 6 0 4.894491 5.980071 2.920976 13 6 0 4.414074 7.549003 4.828425 14 6 0 2.914220 7.317102 5.135081 15 6 0 2.014236 8.094529 4.123090 16 6 0 1.193725 7.391110 3.236053 17 6 0 0.433831 8.105579 2.322587 18 6 0 0.417227 9.501101 2.306409 19 6 0 1.256596 10.199060 3.160036 20 6 0 2.045120 9.486321 4.023920 21 6 0 2.562534 7.842268 6.470885 22 6 0 2.206055 7.121808 7.593365 23 6 0 1.769415 5.504773 9.340495 24 6 0 1.643083 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070095 6.427765 12.128684 27 6 0 0.716140 6.893108 13.384917 28 6 0 0.558536 8.268833 13.596118 29 6 0 0.758862 9.171485 12.542727 30 6 0 1.112066 8.695795 11.291389 31 6 0 0.192528 8.752923 14.890559 32 1 0 5.339632 7.900385 0.486927 33 1 0 4.803694 5.067494 3.491975 34 1 0 1.168352 6.308362 3.198596 35 1 0 -0.298584 9.996202 1.649610 36 1 0 2.576519 8.920320 6.595971 37 1 0 1.619103 4.621715 9.947163 38 1 0 1.191597 5.359518 11.987059 39 1 0 0.562542 6.197425 14.202332 40 1 0 0.636461 10.235971 12.710066 41 1 0 1.268415 9.385569 10.469752 42 1 0 4.668004 8.597187 4.970535 43 1 0 4.998706 6.932087 5.515105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060598 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799153 4.441008 4.571678 0.966543 0.000000 6 N 6.810117 5.668604 5.611163 4.194175 4.765853 7 N 6.490657 5.410732 3.612739 4.005719 4.648600 8 N 5.286452 5.479108 3.704669 2.858754 3.632377 9 N 2.601601 7.617743 4.740275 4.200511 4.263272 10 N 9.340379 14.577863 11.584309 11.709327 11.636440 11 C 7.241159 5.501697 4.854563 4.595956 5.169856 12 C 5.540848 5.628301 4.973950 3.035177 3.737540 13 C 4.252010 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617725 2.362279 2.463943 2.523165 16 C 5.027906 2.346032 3.632018 2.790917 2.478405 17 C 6.311524 1.347095 4.089987 4.177307 3.810504 18 C 7.048924 2.372398 3.624307 5.064249 4.818960 19 C 6.719476 3.629464 2.369356 4.898543 4.852067 20 C 5.545601 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803029 2.867072 2.393048 2.697842 22 C 1.769251 6.642367 4.177081 2.860971 2.989476 23 C 1.680796 8.372729 6.592479 4.418930 4.366415 24 C 2.560246 8.511941 6.059133 4.890757 4.877706 25 C 3.989369 9.735117 7.067090 6.350120 6.313191 26 C 4.673011 10.798735 8.420029 7.290133 7.217878 27 C 6.051739 11.974406 9.437326 8.631267 8.551710 28 C 6.758031 12.190218 9.294653 9.125738 9.065017 29 C 6.313457 11.265795 8.093153 8.402046 8.371047 30 C 5.006630 10.011871 6.888743 7.019509 7.004824 31 C 8.181778 13.498082 10.540469 10.550434 10.482271 32 H 8.287132 5.793911 5.429770 5.613581 6.125569 33 H 4.975813 6.014508 5.567984 2.730963 3.430483 34 H 4.736794 2.554546 4.532843 2.450270 1.971214 35 H 8.040356 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091035 2.197065 3.374685 3.660617 37 H 2.414053 9.141379 7.660414 5.190175 5.092494 38 H 4.382148 10.827283 8.803129 7.130236 7.041985 39 H 6.736116 12.823587 10.462716 9.411526 9.314584 40 H 7.149983 11.630218 8.229011 9.037237 9.019672 41 H 4.964121 9.353771 5.950234 6.595797 6.614321 42 H 4.915192 6.231100 2.319001 3.301506 4.064215 43 H 3.896486 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929328 6.025305 0.000000 10 N 15.551496 14.356898 13.522653 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205802 1.345761 6.786722 14.303348 13 C 3.592297 2.430310 1.440389 4.667905 12.103732 14 C 4.337844 3.386831 2.477406 3.778010 11.369505 15 C 4.484951 3.304165 2.947598 4.639548 12.053989 16 C 4.470681 3.855122 3.565056 5.563304 12.892796 17 C 5.183195 4.477013 4.553465 6.595857 13.670323 18 C 5.880343 4.692807 5.039058 6.838391 13.650746 19 C 5.869879 4.233081 4.612011 6.140417 12.897858 20 C 5.192199 3.495022 3.581945 5.041732 12.115818 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732095 5.833489 4.842469 1.342015 8.896677 23 C 8.440684 7.954816 6.795584 2.303909 7.769469 24 C 8.856841 8.010771 6.990411 1.335829 6.853888 25 C 10.279969 9.321068 8.355244 2.435633 5.383617 26 C 11.269790 10.483333 9.437153 3.713668 4.829004 27 C 12.590101 11.707271 10.705876 4.855388 3.506362 28 C 13.001990 11.894172 11.008787 5.056402 2.591694 29 C 12.161587 10.889682 10.103469 4.214294 3.507998 30 C 10.792313 9.567189 8.752190 2.829927 4.828909 31 C 14.406511 13.246618 12.391549 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573983 13.991205 34 H 4.291983 4.220798 3.696801 5.770762 13.118162 35 H 6.711778 5.591354 6.048737 7.763098 14.319468 36 H 6.271077 4.752663 4.175273 2.554825 9.726330 37 H 9.155211 8.850605 7.639327 3.340612 7.706685 38 H 11.112706 10.540579 9.409493 4.073006 5.627612 39 H 13.384513 12.610518 11.561260 5.818396 3.488867 40 H 12.663841 11.238483 10.557801 4.853407 3.490798 41 H 10.203346 8.824298 8.115024 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771777 11.977927 43 H 3.976944 3.229458 2.076828 4.558858 11.818885 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344733 3.973157 3.596002 2.563570 1.398167 17 C 4.845681 4.977283 4.736174 3.831991 2.395750 18 C 5.237581 5.728983 5.113321 4.359612 2.798074 19 C 5.075627 5.575957 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510215 3.564091 2.565697 3.609126 23 C 8.803737 7.155574 5.615325 4.720236 5.829931 24 C 9.012399 7.591636 5.669798 4.785901 5.750680 25 C 10.377492 9.017231 6.990700 6.156732 7.027685 26 C 11.481341 9.980397 8.107598 7.287125 8.231588 27 C 12.749031 11.304261 9.344435 8.548165 9.429205 28 C 13.017460 11.747237 9.604987 8.834262 9.585807 29 C 12.061744 10.948363 8.689274 7.934578 8.580564 30 C 10.717791 9.578398 7.347673 6.561149 7.249823 31 C 14.391939 13.155535 10.978043 10.229298 10.940315 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495541 3.750861 3.838000 2.795637 2.181880 35 H 6.026127 6.686831 6.188926 5.445016 3.883761 36 H 5.947976 5.246298 2.895055 2.195119 2.667064 37 H 9.627048 7.870235 6.525516 5.665560 6.792378 38 H 11.451120 9.812765 8.150107 7.331382 8.366542 39 H 13.614280 12.086439 10.224050 9.433934 10.358452 40 H 12.455971 11.492161 9.143873 8.431392 8.956572 41 H 10.017153 9.040457 6.715111 5.953649 6.519443 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670020 4.969601 4.268685 2.993037 22 C 4.481462 5.647096 6.067360 5.479541 4.284596 23 C 6.415131 7.602567 8.202282 7.778007 6.647910 24 C 6.527363 7.605175 7.972873 7.379806 6.293846 25 C 7.833036 8.820717 9.069369 8.415773 7.410309 26 C 8.945513 9.968923 10.312552 9.731089 8.717375 27 C 10.172292 11.132158 11.385268 10.759628 9.804040 28 C 10.416564 11.275403 11.357640 10.636018 9.763154 29 C 9.485411 10.280714 10.247321 9.451907 8.621117 30 C 8.160717 9.013754 9.047717 8.270405 7.369642 31 C 11.776436 12.586946 12.608375 11.867129 11.047797 32 H 5.000559 5.242007 5.486609 5.394497 5.087172 33 H 4.300763 5.449141 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849405 4.837375 3.896541 2.686669 37 H 7.272516 8.466188 9.145165 8.792229 7.676633 38 H 8.983733 10.075568 10.557810 10.066863 9.009472 39 H 11.049097 12.032704 12.346999 11.765505 10.798840 40 H 9.907608 10.605628 10.431882 9.570214 8.831501 41 H 7.503988 8.289222 8.208412 7.354852 6.493240 42 H 4.066161 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805572 9.842310 10.005824 11.351615 33 H 4.647158 5.271559 6.603276 7.213128 8.658099 34 H 3.873562 4.588302 6.223340 6.566674 7.935353 35 H 6.005841 7.061415 9.143264 8.881440 9.916280 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202555 4.841418 2.712797 2.746677 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477439 3.778542 4.072690 2.667574 2.149547 42 H 2.693317 3.888082 6.087807 5.899805 7.096051 43 H 2.770718 3.486268 5.205685 5.384645 6.699869 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487115 13.738610 13.958707 12.959223 11.629332 33 H 9.506989 10.858695 11.417690 10.729377 9.360745 34 H 8.931427 10.213107 10.598291 9.781510 8.437790 35 H 11.154282 12.180980 12.101137 10.975352 9.830813 36 H 6.252443 7.325324 7.314283 6.223413 4.923614 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300026 9.451081 9.560137 8.541036 7.253110 43 H 7.708940 8.959678 9.316908 8.507565 7.182067 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836392 4.164470 0.000000 34 H 11.984579 5.223720 3.852471 0.000000 35 H 13.308256 6.126480 7.329373 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821532 37 H 6.598422 10.681202 7.211781 6.970732 10.070353 38 H 4.576424 12.486601 9.235744 8.839566 11.427262 39 H 2.672291 14.623029 11.574794 11.020958 13.143176 40 H 2.674147 13.303378 11.360113 10.304226 11.102499 41 H 4.593617 10.882893 8.934950 7.896133 8.979045 42 H 10.883980 4.586868 3.829267 4.541591 6.136186 43 H 10.691770 5.131900 2.758222 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607658 2.210947 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548046 6.333963 4.960918 4.306063 0.000000 41 H 4.115066 4.805246 4.303163 4.959302 2.478216 42 H 2.668477 7.061657 8.473459 10.384592 8.879149 43 H 3.314865 6.033463 7.671587 9.781983 9.039485 41 42 43 41 H 0.000000 42 H 6.513074 0.000000 43 H 6.669571 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167521 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474359344 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000042 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2173. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3462 1164. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2173. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2443 2201. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000170 0.000000073 0.000000190 2 9 -0.000001531 -0.000000403 0.000000719 3 9 -0.000000508 -0.000000187 -0.000000429 4 8 -0.000000564 -0.000000172 -0.000000014 5 1 -0.000000591 -0.000000158 0.000000264 6 7 -0.000001518 -0.000000516 -0.000000722 7 7 -0.000001216 -0.000000457 -0.000000810 8 7 -0.000000976 -0.000000347 -0.000000687 9 7 0.000000519 0.000000169 0.000000058 10 7 0.000002572 0.000000833 0.000000502 11 6 -0.000001536 -0.000000558 -0.000000828 12 6 -0.000001159 -0.000000406 -0.000000627 13 6 -0.000000583 -0.000000238 -0.000000636 14 6 -0.000000508 -0.000000160 -0.000000191 15 6 -0.000000769 -0.000000255 -0.000000001 16 6 -0.000001028 -0.000000287 0.000000296 17 6 -0.000001271 -0.000000338 0.000000442 18 6 -0.000001244 -0.000000356 0.000000327 19 6 -0.000001000 -0.000000280 0.000000013 20 6 -0.000000770 -0.000000268 -0.000000133 21 6 -0.000000117 -0.000000050 -0.000000133 22 6 0.000000179 0.000000053 0.000000034 23 6 0.000000633 0.000000212 0.000000279 24 6 0.000000772 0.000000251 0.000000203 25 6 0.000001159 0.000000384 0.000000273 26 6 0.000001426 0.000000470 0.000000419 27 6 0.000001789 0.000000611 0.000000471 28 6 0.000001889 0.000000611 0.000000408 29 6 0.000001624 0.000000510 0.000000273 30 6 0.000001263 0.000000411 0.000000200 31 6 0.000002277 0.000000724 0.000000425 32 1 -0.000001794 -0.000000632 -0.000000915 33 1 -0.000001023 -0.000000366 -0.000000521 34 1 -0.000001074 -0.000000290 0.000000389 35 1 -0.000001410 -0.000000390 0.000000488 36 1 -0.000000054 -0.000000038 -0.000000230 37 1 0.000000776 0.000000275 0.000000408 38 1 0.000001364 0.000000457 0.000000461 39 1 0.000002007 0.000000667 0.000000562 40 1 0.000001699 0.000000536 0.000000200 41 1 0.000001049 0.000000328 0.000000098 42 1 -0.000000518 -0.000000231 -0.000000788 43 1 -0.000000407 -0.000000193 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002572 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000031 RMS 0.000000007 Search for a local minimum. Step number 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-12 DEPred=-1.24D-11 R= 7.36D-01 Trust test= 7.36D-01 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.28941187D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 -0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 -0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 -0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 -0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 -0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 -0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 -0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 -0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 -0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 -0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 -0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00000 0.00000 3.13751 D5 -2.86446 -0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 0.00000 0.00000 -0.00000 -0.00000 1.31340 D8 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-0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.154220D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200624 5.357295 7.722661 2 9 0 -0.349927 7.417930 1.469627 3 9 0 2.952294 10.149494 4.814112 4 8 0 2.729757 5.925646 5.047762 5 1 0 1.785147 5.732428 4.980052 6 7 0 5.158139 6.088295 1.631973 7 7 0 4.906013 8.150127 2.525583 8 7 0 4.745846 7.199231 3.471106 9 7 0 1.882682 7.727842 8.746254 10 7 0 -0.105244 9.146654 15.942541 11 6 0 5.151694 7.433677 1.444584 12 6 0 4.894496 5.980080 2.920970 13 6 0 4.414079 7.549009 4.828421 14 6 0 2.914227 7.317102 5.135082 15 6 0 2.014235 8.094524 4.123093 16 6 0 1.193723 7.391101 3.236060 17 6 0 0.433823 8.105566 2.322596 18 6 0 0.417214 9.501088 2.306416 19 6 0 1.256583 10.199051 3.160039 20 6 0 2.045113 9.486316 4.023921 21 6 0 2.562541 7.842267 6.470886 22 6 0 2.206063 7.121806 7.593367 23 6 0 1.769426 5.504772 9.340498 24 6 0 1.643088 6.851459 9.725532 25 6 0 1.270722 7.321067 11.068397 26 6 0 1.070055 6.427763 12.128674 27 6 0 0.716097 6.893108 13.384906 28 6 0 0.558531 8.268836 13.596115 29 6 0 0.758899 9.171489 12.542733 30 6 0 1.112105 8.695798 11.291396 31 6 0 0.192520 8.752927 14.890555 32 1 0 5.339622 7.900398 0.486921 33 1 0 4.803704 5.067503 3.491969 34 1 0 1.168355 6.308353 3.198605 35 1 0 -0.298602 9.996185 1.649620 36 1 0 2.576522 8.920319 6.595972 37 1 0 1.619119 4.621713 9.947166 38 1 0 1.191523 5.359513 11.987042 39 1 0 0.562466 6.197423 14.202313 40 1 0 0.636528 10.235978 12.710078 41 1 0 1.268486 9.385573 10.469766 42 1 0 4.668004 8.597195 4.970531 43 1 0 4.998715 6.932096 5.515099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060593 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799152 4.441007 4.571679 0.966543 0.000000 6 N 6.810121 5.668605 5.611159 4.194176 4.765853 7 N 6.490660 5.410736 3.612735 4.005720 4.648601 8 N 5.286455 5.479110 3.704666 2.858754 3.632378 9 N 2.601601 7.617735 4.740275 4.200511 4.263270 10 N 9.340380 14.577846 11.584306 11.709327 11.636438 11 C 7.241162 5.501700 4.854559 4.595957 5.169857 12 C 5.540852 5.628302 4.973947 3.035177 3.737539 13 C 4.252013 5.830475 2.983210 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525931 3.617724 2.362279 2.463943 2.523165 16 C 5.027902 2.346032 3.632018 2.790917 2.478404 17 C 6.311520 1.347095 4.089987 4.177307 3.810503 18 C 7.048921 2.372398 3.624307 5.064249 4.818960 19 C 6.719474 3.629464 2.369356 4.898543 4.852067 20 C 5.545600 4.066800 1.373748 3.767673 3.882454 21 C 2.805889 5.803028 2.867073 2.393048 2.697842 22 C 1.769250 6.642362 4.177082 2.860972 2.989475 23 C 1.680796 8.372720 6.592480 4.418931 4.366413 24 C 2.560247 8.511931 6.059134 4.890758 4.877703 25 C 3.989369 9.735105 7.067090 6.350120 6.313189 26 C 4.673012 10.798707 8.420031 7.290134 7.217870 27 C 6.051740 11.974378 9.437327 8.631267 8.551702 28 C 6.758032 12.190203 9.294651 9.125738 9.065015 29 C 6.313457 11.265796 8.093149 8.402046 8.371050 30 C 5.006630 10.011875 6.888740 7.019509 7.004828 31 C 8.181779 13.498066 10.540467 10.550434 10.482268 32 H 8.287135 5.793915 5.429765 5.613582 6.125570 33 H 4.975818 6.014507 5.567982 2.730963 3.430482 34 H 4.736790 2.554546 4.532843 2.450270 1.971212 35 H 8.040352 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091034 2.197066 3.374685 3.660618 37 H 2.414052 9.141370 7.660415 5.190175 5.092492 38 H 4.382150 10.827243 8.803134 7.130237 7.041972 39 H 6.736117 12.823549 10.462718 9.411526 9.314573 40 H 7.149984 11.630229 8.229005 9.037237 9.019678 41 H 4.964121 9.353790 5.950228 6.595797 6.614331 42 H 4.915195 6.231102 2.319000 3.301506 4.064215 43 H 3.896491 6.723827 3.876967 2.525770 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001859 6.929329 6.025307 0.000000 10 N 15.551500 14.356898 13.522656 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005458 15.516457 12 C 1.320126 2.205802 1.345761 6.786724 14.303353 13 C 3.592297 2.430310 1.440389 4.667908 12.103735 14 C 4.337844 3.386832 2.477406 3.778009 11.369505 15 C 4.484950 3.304165 2.947598 4.639545 12.053983 16 C 4.470682 3.855125 3.565057 5.563299 12.892786 17 C 5.183195 4.477016 4.553466 6.595851 13.670309 18 C 5.880341 4.692808 5.039058 6.838385 13.650732 19 C 5.869876 4.233079 4.612010 6.140413 12.897847 20 C 5.192196 3.495020 3.581944 5.041730 12.115812 21 C 5.764429 4.599137 3.765501 2.377520 9.926265 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440689 7.954819 6.795589 2.303909 7.769471 24 C 8.856845 8.010773 6.990415 1.335829 6.853889 25 C 10.279973 9.321070 8.355248 2.435633 5.383617 26 C 11.269801 10.483343 9.437166 3.713669 4.829004 27 C 12.590111 11.707279 10.705887 4.855388 3.506361 28 C 13.001994 11.894173 11.008790 5.056402 2.591694 29 C 12.161583 10.889676 10.103464 4.214292 3.507998 30 C 10.792309 9.567182 8.752184 2.829925 4.828909 31 C 14.406514 13.246619 12.391552 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955266 16.433986 33 H 2.151099 3.232173 2.132615 6.573986 13.991212 34 H 4.291986 4.220802 3.696804 5.770756 13.118152 35 H 6.711776 5.591355 6.048736 7.763092 14.319451 36 H 6.271076 4.752661 4.175272 2.554824 9.726328 37 H 9.155215 8.850608 7.639331 3.340613 7.706688 38 H 11.112724 10.540596 9.409514 4.073008 5.627612 39 H 13.384528 12.610531 11.561276 5.818397 3.488867 40 H 12.663833 11.238470 10.557790 4.853405 3.490798 41 H 10.203335 8.824284 8.115010 2.468968 5.647608 42 H 4.204853 2.496856 2.051497 4.771779 11.977930 43 H 3.976945 3.229458 2.076828 4.558864 11.818892 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769864 2.560141 1.561567 0.000000 16 C 4.344735 3.973157 3.596003 2.563570 1.398167 17 C 4.845683 4.977283 4.736175 3.831991 2.395749 18 C 5.237580 5.728982 5.113321 4.359612 2.798073 19 C 5.075624 5.575955 4.447021 3.867067 2.435270 20 C 4.529586 4.650717 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825066 5.510218 3.564093 2.565697 3.609124 23 C 8.803741 7.155579 5.615329 4.720236 5.829928 24 C 9.012402 7.591641 5.669802 4.785901 5.750677 25 C 10.377495 9.017236 6.990704 6.156732 7.027680 26 C 11.481351 9.980410 8.107612 7.287127 8.231579 27 C 12.749040 11.304273 9.344448 8.548166 9.429196 28 C 13.017462 11.747242 9.604990 8.834261 9.585801 29 C 12.061739 10.948360 8.689269 7.934576 8.580563 30 C 10.717786 9.578394 7.347666 6.561147 7.249823 31 C 14.391940 13.155539 10.978047 10.229298 10.940309 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366102 4.164411 34 H 4.495545 3.750863 3.838001 2.795637 2.181880 35 H 6.026127 6.686830 6.188926 5.445016 3.883761 36 H 5.947975 5.246298 2.895054 2.195119 2.667064 37 H 9.627051 7.870240 6.525520 5.665560 6.792375 38 H 11.451136 9.812786 8.150129 7.331386 8.366531 39 H 13.614294 12.086456 10.224068 9.433936 10.358441 40 H 12.455961 11.492153 9.143861 8.431388 8.956573 41 H 10.017141 9.040445 6.715095 5.953645 6.519448 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765267 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541371 4.670019 4.969600 4.268684 2.993036 22 C 4.481459 5.647092 6.067356 5.479539 4.284595 23 C 6.415125 7.602559 8.202276 7.778003 6.647908 24 C 6.527356 7.605167 7.972865 7.379801 6.293843 25 C 7.833028 8.820707 9.069359 8.415766 7.410305 26 C 8.945496 9.968901 10.312530 9.731075 8.717368 27 C 10.172275 11.132135 11.385246 10.759613 9.804032 28 C 10.416555 11.275390 11.357627 10.636008 9.763148 29 C 9.485411 10.280714 10.247320 9.451906 8.621115 30 C 8.160719 9.013757 9.047720 8.270406 7.369641 31 C 11.776426 12.586933 12.608361 11.867119 11.047791 32 H 5.000562 5.242009 5.486608 5.394494 5.087169 33 H 4.300763 5.449140 6.348505 6.247002 5.236288 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849404 4.837375 3.896541 2.686669 37 H 7.272510 8.466181 9.145159 8.792225 7.676630 38 H 8.983710 10.075537 10.557780 10.066844 9.009462 39 H 11.049075 12.032674 12.346970 11.765485 10.798830 40 H 9.907613 10.605636 10.431890 9.570218 8.831502 41 H 7.504000 8.289238 8.208428 7.354862 6.493244 42 H 4.066162 5.018122 5.097425 4.181102 2.926800 43 H 4.458998 5.692745 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019100 2.506587 1.400873 27 C 7.218997 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216953 4.262233 2.791924 29 C 6.472039 5.549028 4.971951 3.755124 2.420680 30 C 5.105839 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621200 5.691853 4.221568 32 H 6.597226 7.805572 9.842313 10.005826 11.351616 33 H 4.647158 5.271562 6.603282 7.213134 8.658105 34 H 3.873561 4.588298 6.223334 6.566667 7.935345 35 H 6.005840 7.061411 9.143256 8.881431 9.916269 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943646 38 H 6.202559 4.841420 2.712798 2.746678 2.167458 39 H 8.153574 6.872705 5.057052 4.651567 3.403768 40 H 6.954631 6.192111 5.917926 4.623381 3.405000 41 H 4.477434 3.778540 4.072691 2.667574 2.149547 42 H 2.693317 3.888083 6.087811 5.899809 7.096055 43 H 2.770719 3.486272 5.205692 5.384652 6.699877 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487124 13.738618 13.958707 12.959217 11.629326 33 H 9.507004 10.858710 11.417696 10.729376 9.360743 34 H 8.931409 10.213090 10.598283 9.781510 8.437792 35 H 11.154256 12.180954 12.101122 10.975352 9.830816 36 H 6.252445 7.325325 7.314282 6.223409 4.923610 37 H 2.884834 4.218144 5.266989 5.308240 4.319975 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300041 9.451094 9.560140 8.541028 7.253101 43 H 7.708962 8.959698 9.316915 8.507559 7.182060 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836399 4.164470 0.000000 34 H 11.984569 5.223725 3.852472 0.000000 35 H 13.308240 6.126480 7.329372 4.260448 0.000000 36 H 8.632010 6.781995 5.425806 4.510810 5.821531 37 H 6.598425 10.681205 7.211788 6.970726 10.070346 38 H 4.576424 12.486617 9.235767 8.839540 11.427226 39 H 2.672291 14.623041 11.574813 11.020935 13.143141 40 H 2.674147 13.303367 11.360107 10.304232 11.102509 41 H 4.593617 10.882880 8.934941 7.896145 8.979064 42 H 10.883983 4.586867 3.829267 4.541592 6.136187 43 H 10.691778 5.131900 2.758223 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607662 2.210946 0.000000 39 H 8.326285 4.658933 2.450557 0.000000 40 H 6.548040 6.333967 4.960918 4.306063 0.000000 41 H 4.115058 4.805249 4.303163 4.959302 2.478216 42 H 2.668475 7.061660 8.473484 10.384611 8.879132 43 H 3.314865 6.033470 7.671621 9.782011 9.039471 41 42 43 41 H 0.000000 42 H 6.513052 0.000000 43 H 6.669549 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167519 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475553715 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.000034 -0.000019 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2127. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3020 2923. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2482 1735. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000162 0.000000066 0.000000188 2 9 -0.000001519 -0.000000401 0.000000716 3 9 -0.000000528 -0.000000219 -0.000000455 4 8 -0.000000570 -0.000000196 -0.000000023 5 1 -0.000000571 -0.000000147 0.000000257 6 7 -0.000001518 -0.000000543 -0.000000709 7 7 -0.000001218 -0.000000454 -0.000000848 8 7 -0.000000963 -0.000000402 -0.000000692 9 7 0.000000534 0.000000168 0.000000035 10 7 0.000002575 0.000000836 0.000000514 11 6 -0.000001530 -0.000000492 -0.000000837 12 6 -0.000001166 -0.000000415 -0.000000606 13 6 -0.000000624 -0.000000242 -0.000000606 14 6 -0.000000477 -0.000000151 -0.000000164 15 6 -0.000000751 -0.000000238 0.000000026 16 6 -0.000001045 -0.000000271 0.000000264 17 6 -0.000001299 -0.000000368 0.000000429 18 6 -0.000001221 -0.000000353 0.000000325 19 6 -0.000000965 -0.000000317 0.000000061 20 6 -0.000000771 -0.000000196 -0.000000126 21 6 -0.000000123 -0.000000067 -0.000000168 22 6 0.000000184 0.000000086 0.000000050 23 6 0.000000622 0.000000229 0.000000284 24 6 0.000000737 0.000000239 0.000000260 25 6 0.000001170 0.000000385 0.000000281 26 6 0.000001451 0.000000473 0.000000376 27 6 0.000001806 0.000000605 0.000000477 28 6 0.000001901 0.000000613 0.000000371 29 6 0.000001604 0.000000530 0.000000266 30 6 0.000001251 0.000000379 0.000000190 31 6 0.000002258 0.000000738 0.000000457 32 1 -0.000001790 -0.000000633 -0.000000926 33 1 -0.000001026 -0.000000352 -0.000000516 34 1 -0.000001082 -0.000000300 0.000000396 35 1 -0.000001432 -0.000000392 0.000000478 36 1 -0.000000054 -0.000000031 -0.000000233 37 1 0.000000777 0.000000267 0.000000417 38 1 0.000001382 0.000000454 0.000000456 39 1 0.000002015 0.000000665 0.000000571 40 1 0.000001689 0.000000531 0.000000200 41 1 0.000001037 0.000000331 0.000000091 42 1 -0.000000504 -0.000000227 -0.000000791 43 1 -0.000000409 -0.000000188 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002575 RMS 0.000000790 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 0.000000015 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= 1.09D-11 DEPred=-2.15D-12 R=-5.07D+00 Trust test=-5.07D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-4.53428065D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 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1.95706 0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 -0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 -0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 -0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 -0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 -0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 -0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 -0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 -0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 -0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00001 -0.00001 3.13751 D5 -2.86446 0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D11 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10797 -0.00000 0.00000 -0.00000 -0.00000 -3.10797 D14 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13258 0.00000 0.00000 0.00000 0.00000 -3.13258 D16 0.00642 0.00000 0.00000 0.00000 0.00000 0.00642 D17 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 D18 3.10576 0.00000 0.00000 0.00000 0.00000 3.10576 D19 -0.03724 0.00000 0.00000 0.00000 0.00000 -0.03724 D20 1.78166 0.00000 0.00000 -0.00000 -0.00000 1.78166 D21 -0.33354 -0.00000 0.00000 -0.00000 -0.00000 -0.33354 D22 -2.41290 0.00000 0.00000 -0.00000 -0.00000 -2.41290 D23 -1.31351 0.00000 0.00000 -0.00000 -0.00000 -1.31351 D24 2.85448 -0.00000 0.00000 -0.00000 -0.00000 2.85448 D25 0.77512 0.00000 0.00000 -0.00000 -0.00000 0.77512 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 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1.01763 D45 0.10065 0.00000 0.00000 0.00000 0.00000 0.10065 D46 -3.03392 0.00000 0.00000 0.00000 0.00000 -3.03392 D47 -1.94677 0.00000 0.00000 0.00001 0.00001 -1.94677 D48 1.20184 0.00000 0.00000 0.00000 0.00000 1.20185 D49 2.23870 0.00000 0.00000 0.00001 0.00001 2.23870 D50 -0.89587 0.00000 0.00000 0.00000 0.00000 -0.89587 D51 -3.10981 0.00000 0.00000 -0.00000 -0.00000 -3.10981 D52 -0.02704 0.00000 0.00000 0.00000 0.00000 -0.02704 D53 -0.02174 0.00000 0.00000 -0.00000 -0.00000 -0.02174 D54 3.06102 0.00000 0.00000 0.00000 0.00000 3.06102 D55 0.05271 0.00000 0.00000 0.00000 0.00000 0.05271 D56 -3.12603 -0.00000 0.00000 0.00000 0.00000 -3.12603 D57 -3.03419 0.00000 0.00000 0.00000 0.00000 -3.03418 D58 0.07026 -0.00000 0.00000 0.00000 0.00000 0.07026 D59 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D60 -0.05385 -0.00000 0.00000 0.00000 0.00000 -0.05385 D61 0.05274 -0.00000 0.00000 -0.00000 -0.00000 0.05274 D62 -3.13896 -0.00000 0.00000 -0.00000 -0.00000 -3.13896 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08437 -0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 -0.00000 0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 -0.00000 -0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00000 -0.00000 0.08269 D72 -3.11815 -0.00000 0.00000 -0.00001 -0.00001 -3.11815 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13213 -0.00000 0.00000 0.00001 0.00001 -3.13212 D78 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00026 D79 -3.09286 0.00000 0.00000 0.00007 0.00007 -3.09279 D80 0.04954 0.00000 0.00000 0.00007 0.00007 0.04961 D81 0.05900 0.00000 0.00000 0.00007 0.00007 0.05907 D82 -3.08178 0.00000 0.00000 0.00007 0.00007 -3.08171 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-7.402660D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200595 5.357297 7.722655 2 9 0 -0.349914 7.417962 1.469605 3 9 0 2.952307 10.149495 4.814117 4 8 0 2.729736 5.925648 5.047758 5 1 0 1.785125 5.732438 4.980043 6 7 0 5.158139 6.088273 1.631984 7 7 0 4.906021 8.150108 2.525590 8 7 0 4.745843 7.199215 3.471113 9 7 0 1.882673 7.727845 8.746253 10 7 0 -0.105225 9.146645 15.942551 11 6 0 5.151703 7.433656 1.444594 12 6 0 4.894488 5.980063 2.920981 13 6 0 4.414072 7.548997 4.828427 14 6 0 2.914217 7.317103 5.135081 15 6 0 2.014237 8.094534 4.123088 16 6 0 1.193726 7.391118 3.236049 17 6 0 0.433836 8.105590 2.322581 18 6 0 0.417236 9.501113 2.306405 19 6 0 1.256605 10.199068 3.160035 20 6 0 2.045125 9.486325 4.023920 21 6 0 2.562530 7.842268 6.470884 22 6 0 2.206048 7.121809 7.593364 23 6 0 1.769404 5.504774 9.340493 24 6 0 1.643078 6.851461 9.725530 25 6 0 1.270718 7.321068 11.068397 26 6 0 1.070129 6.427767 12.128692 27 6 0 0.716176 6.893109 13.384926 28 6 0 0.558540 8.268831 13.596120 29 6 0 0.758831 9.171481 12.542721 30 6 0 1.112033 8.695793 11.291382 31 6 0 0.192534 8.752920 14.890563 32 1 0 5.339639 7.900374 0.486931 33 1 0 4.803687 5.067487 3.491980 34 1 0 1.168350 6.308370 3.198590 35 1 0 -0.298572 9.996216 1.649606 36 1 0 2.576518 8.920320 6.595971 37 1 0 1.619086 4.621717 9.947160 38 1 0 1.191658 5.359522 11.987072 39 1 0 0.562606 6.197427 14.202347 40 1 0 0.636405 10.235966 12.710054 41 1 0 1.268354 9.385566 10.469739 42 1 0 4.668005 8.597181 4.970537 43 1 0 4.998700 6.932080 5.515108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060600 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799155 4.441008 4.571678 0.966543 0.000000 6 N 6.810115 5.668605 5.611166 4.194174 4.765852 7 N 6.490656 5.410730 3.612742 4.005718 4.648598 8 N 5.286450 5.479108 3.704671 2.858753 3.632376 9 N 2.601601 7.617747 4.740274 4.200511 4.263274 10 N 9.340378 14.577873 11.584311 11.709327 11.636444 11 C 7.241157 5.501696 4.854566 4.595955 5.169854 12 C 5.540846 5.628303 4.973952 3.035176 3.737539 13 C 4.252009 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617725 2.362279 2.463943 2.523164 16 C 5.027907 2.346032 3.632018 2.790917 2.478404 17 C 6.311525 1.347095 4.089987 4.177307 3.810503 18 C 7.048925 2.372398 3.624307 5.064249 4.818959 19 C 6.719477 3.629464 2.369356 4.898543 4.852066 20 C 5.545601 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803030 2.867072 2.393048 2.697842 22 C 1.769251 6.642369 4.177081 2.860972 2.989477 23 C 1.680796 8.372734 6.592479 4.418930 4.366417 24 C 2.560246 8.511947 6.059133 4.890757 4.877708 25 C 3.989368 9.735124 7.067090 6.350120 6.313194 26 C 4.673010 10.798756 8.420027 7.290133 7.217886 27 C 6.051738 11.974426 9.437325 8.631267 8.551717 28 C 6.758030 12.190227 9.294654 9.125738 9.065020 29 C 6.313456 11.265791 8.093156 8.402046 8.371046 30 C 5.006630 10.011865 6.888746 7.019509 7.004822 31 C 8.181777 13.498091 10.540471 10.550434 10.482274 32 H 8.287131 5.793909 5.429773 5.613580 6.125567 33 H 4.975810 6.014511 5.567986 2.730963 3.430483 34 H 4.736796 2.554546 4.532843 2.450270 1.971214 35 H 8.040357 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091036 2.197065 3.374685 3.660618 37 H 2.414053 9.141383 7.660414 5.190175 5.092497 38 H 4.382147 10.827314 8.803125 7.130235 7.041997 39 H 6.736115 12.823616 10.462714 9.411526 9.314594 40 H 7.149983 11.630205 8.229016 9.037237 9.019667 41 H 4.964121 9.353751 5.950239 6.595797 6.614314 42 H 4.915192 6.231099 2.319002 3.301506 4.064215 43 H 3.896485 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001855 6.929328 6.025304 0.000000 10 N 15.551494 14.356898 13.522651 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786720 14.303345 13 C 3.592297 2.430310 1.440389 4.667904 12.103730 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484953 3.304165 2.947599 4.639549 12.053993 16 C 4.470682 3.855121 3.565055 5.563307 12.892802 17 C 5.183197 4.477012 4.553466 6.595860 13.670331 18 C 5.880347 4.692809 5.039060 6.838393 13.650754 19 C 5.869884 4.233083 4.612014 6.140418 12.897864 20 C 5.192202 3.495024 3.581947 5.041733 12.115823 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833489 4.842468 1.342015 8.896678 23 C 8.440681 7.954814 6.795582 2.303909 7.769468 24 C 8.856839 8.010769 6.990409 1.335829 6.853888 25 C 10.279967 9.321067 8.355242 2.435634 5.383617 26 C 11.269780 10.483325 9.437143 3.713667 4.829004 27 C 12.590093 11.707264 10.705867 4.855387 3.506362 28 C 13.001988 11.894172 11.008785 5.056402 2.591694 29 C 12.161590 10.889689 10.103474 4.214295 3.507998 30 C 10.792317 9.567196 8.752195 2.829928 4.828909 31 C 14.406508 13.246618 12.391547 6.454448 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433987 33 H 2.151099 3.232173 2.132615 6.573980 13.991200 34 H 4.291982 4.220796 3.696800 5.770765 13.118168 35 H 6.711783 5.591356 6.048738 7.763101 14.319477 36 H 6.271078 4.752664 4.175274 2.554825 9.726331 37 H 9.155208 8.850604 7.639325 3.340612 7.706682 38 H 11.112690 10.540565 9.409476 4.073004 5.627613 39 H 13.384501 12.610507 11.561247 5.818395 3.488867 40 H 12.663849 11.238494 10.557811 4.853409 3.490797 41 H 10.203356 8.824312 8.115036 2.468973 5.647608 42 H 4.204853 2.496857 2.051497 4.771776 11.977926 43 H 3.976944 3.229459 2.076828 4.558855 11.818879 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177893 3.769867 2.560141 1.561567 0.000000 16 C 4.344733 3.973158 3.596001 2.563570 1.398167 17 C 4.845682 4.977285 4.736174 3.831991 2.395750 18 C 5.237583 5.728986 5.113321 4.359612 2.798074 19 C 5.075631 5.575961 4.447022 3.867067 2.435271 20 C 4.529592 4.650722 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424130 22 C 6.825065 5.510214 3.564090 2.565697 3.609127 23 C 8.803735 7.155570 5.615323 4.720236 5.829932 24 C 9.012397 7.591633 5.669796 4.785900 5.750682 25 C 10.377491 9.017228 6.990697 6.156732 7.027687 26 C 11.481333 9.980386 8.107587 7.287124 8.231594 27 C 12.749024 11.304251 9.344426 8.548164 9.429211 28 C 13.017459 11.747234 9.604984 8.834262 9.585810 29 C 12.061750 10.948366 8.689280 7.934580 8.580564 30 C 10.717797 9.578401 7.347679 6.561151 7.249822 31 C 14.391939 13.155531 10.978041 10.229299 10.940319 32 H 1.081787 3.132148 4.452946 5.275241 4.931292 33 H 3.148279 1.080315 2.845309 3.366103 4.164414 34 H 4.495539 3.750861 3.837999 2.795637 2.181880 35 H 6.026131 6.686835 6.188926 5.445016 3.883761 36 H 5.947978 5.246299 2.895055 2.195119 2.667064 37 H 9.627046 7.870232 6.525514 5.665560 6.792379 38 H 11.451106 9.812748 8.150088 7.331379 8.366550 39 H 13.614270 12.086425 10.224036 9.433932 10.358460 40 H 12.455981 11.492169 9.143884 8.431395 8.956570 41 H 10.017165 9.040467 6.715126 5.953653 6.519438 42 H 3.744334 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670021 4.969601 4.268685 2.993036 22 C 4.481464 5.647097 6.067361 5.479541 4.284596 23 C 6.415134 7.602570 8.202285 7.778009 6.647911 24 C 6.527367 7.605180 7.972876 7.379808 6.293847 25 C 7.833040 8.820722 9.069373 8.415776 7.410311 26 C 8.945525 9.968940 10.312567 9.731099 8.717380 27 C 10.172304 11.132174 11.385283 10.759638 9.804046 28 C 10.416569 11.275410 11.357647 10.636022 9.763157 29 C 9.485409 10.280710 10.247317 9.451906 8.621117 30 C 8.160714 9.013749 9.047712 8.270401 7.369641 31 C 11.776442 12.586954 12.608382 11.867134 11.047801 32 H 5.000559 5.242007 5.486612 5.394502 5.087175 33 H 4.300766 5.449144 6.348511 6.247008 5.236293 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837375 3.896540 2.686669 37 H 7.272519 8.466191 9.145167 8.792230 7.676633 38 H 8.983752 10.075592 10.557831 10.066876 9.009478 39 H 11.049114 12.032726 12.347020 11.765518 10.798847 40 H 9.907601 10.605618 10.431872 9.570208 8.831500 41 H 7.503977 8.289206 8.208396 7.354841 6.493235 42 H 4.066160 5.018120 5.097424 4.181102 2.926801 43 H 4.458997 5.692745 6.155121 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019872 4.726648 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403885 3.775190 2.420118 28 C 7.413967 6.329536 5.216950 4.262233 2.791923 29 C 6.472043 5.549030 4.971949 3.755124 2.420680 30 C 5.105844 4.165289 3.797461 2.476987 1.401704 31 C 8.794154 7.743634 6.621197 5.691853 4.221567 32 H 6.597227 7.805571 9.842308 10.005823 11.351614 33 H 4.647157 5.271557 6.603271 7.213124 8.658094 34 H 3.873563 4.588304 6.223343 6.566678 7.935358 35 H 6.005841 7.061416 9.143267 8.881444 9.916286 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202551 4.841416 2.712797 2.746676 2.167458 39 H 8.153571 6.872703 5.057050 4.651567 3.403768 40 H 6.954638 6.192114 5.917923 4.623381 3.405000 41 H 4.477443 3.778544 4.072689 2.667574 2.149547 42 H 2.693318 3.888081 6.087806 5.899803 7.096050 43 H 2.770717 3.486266 5.205682 5.384640 6.699864 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487108 13.738605 13.958707 12.959228 11.629338 33 H 9.506977 10.858684 11.417685 10.729378 9.360747 34 H 8.931440 10.213120 10.598297 9.781508 8.437786 35 H 11.154300 12.180998 12.101144 10.975348 9.830806 36 H 6.252442 7.325323 7.314284 6.223416 4.923618 37 H 2.884832 4.218140 5.266983 5.308233 4.319970 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300015 9.451071 9.560136 8.541044 7.253119 43 H 7.708923 8.959663 9.316902 8.507571 7.182075 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836387 4.164470 0.000000 34 H 11.984584 5.223717 3.852473 0.000000 35 H 13.308265 6.126484 7.329377 4.260448 0.000000 36 H 8.632013 6.781998 5.425806 4.510811 5.821532 37 H 6.598419 10.681200 7.211778 6.970736 10.070356 38 H 4.576424 12.486589 9.235725 8.839585 11.427288 39 H 2.672291 14.623020 11.574778 11.020976 13.143201 40 H 2.674147 13.303389 11.360119 10.304219 11.102486 41 H 4.593617 10.882904 8.934959 7.896121 8.979025 42 H 10.883979 4.586868 3.829267 4.541590 6.136186 43 H 10.691765 5.131900 2.758221 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607653 2.210948 0.000000 39 H 8.326281 4.658931 2.450559 0.000000 40 H 6.548052 6.333960 4.960918 4.306063 0.000000 41 H 4.115072 4.805243 4.303163 4.959302 2.478216 42 H 2.668477 7.061657 8.473440 10.384577 8.879163 43 H 3.314864 6.033461 7.671559 9.781961 9.039498 41 42 43 41 H 0.000000 42 H 6.513094 0.000000 43 H 6.669590 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473349813 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000063 0.000036 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 366 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2900 231. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000189 0.000000066 0.000000160 2 9 -0.000001546 -0.000000402 0.000000727 3 9 -0.000000532 -0.000000181 -0.000000430 4 8 -0.000000555 -0.000000135 -0.000000006 5 1 -0.000000617 -0.000000168 0.000000280 6 7 -0.000001522 -0.000000520 -0.000000689 7 7 -0.000001206 -0.000000405 -0.000000778 8 7 -0.000000999 -0.000000310 -0.000000696 9 7 0.000000487 0.000000146 0.000000149 10 7 0.000002570 0.000000828 0.000000485 11 6 -0.000001554 -0.000000624 -0.000000797 12 6 -0.000001143 -0.000000424 -0.000000678 13 6 -0.000000518 -0.000000219 -0.000000654 14 6 -0.000000550 -0.000000233 -0.000000216 15 6 -0.000000798 -0.000000196 -0.000000052 16 6 -0.000001027 -0.000000330 0.000000322 17 6 -0.000001237 -0.000000342 0.000000459 18 6 -0.000001283 -0.000000344 0.000000323 19 6 -0.000000996 -0.000000268 0.000000002 20 6 -0.000000727 -0.000000310 -0.000000128 21 6 -0.000000107 -0.000000014 -0.000000073 22 6 0.000000173 0.000000015 -0.000000025 23 6 0.000000636 0.000000213 0.000000309 24 6 0.000000837 0.000000290 0.000000125 25 6 0.000001139 0.000000363 0.000000257 26 6 0.000001413 0.000000486 0.000000441 27 6 0.000001797 0.000000541 0.000000434 28 6 0.000001883 0.000000623 0.000000409 29 6 0.000001647 0.000000513 0.000000220 30 6 0.000001262 0.000000429 0.000000218 31 6 0.000002275 0.000000742 0.000000485 32 1 -0.000001799 -0.000000628 -0.000000904 33 1 -0.000001018 -0.000000367 -0.000000543 34 1 -0.000001057 -0.000000285 0.000000378 35 1 -0.000001387 -0.000000377 0.000000486 36 1 -0.000000054 -0.000000049 -0.000000226 37 1 0.000000773 0.000000293 0.000000382 38 1 0.000001346 0.000000479 0.000000481 39 1 0.000002003 0.000000666 0.000000574 40 1 0.000001699 0.000000547 0.000000206 41 1 0.000001052 0.000000323 0.000000107 42 1 -0.000000544 -0.000000233 -0.000000787 43 1 -0.000000406 -0.000000198 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002570 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000021 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 DE= -1.82D-12 DEPred=-7.40D-12 R= 2.46D-01 Trust test= 2.46D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-7.41036543D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45855 0.54145 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 -0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 -0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 -0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 -0.00000 0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 -0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 -0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 -0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 -0.00000 0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 -0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 -0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 -0.00000 0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 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A4 1.78573 -0.00000 -0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11307 -0.00000 -0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95705 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 -0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 -0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 -0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 -0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 -0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 -0.00000 0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 -0.00000 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0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14059 0.00000 -0.00000 0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.318603D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200611 5.357296 7.722658 2 9 0 -0.349920 7.417945 1.469616 3 9 0 2.952299 10.149495 4.814114 4 8 0 2.729746 5.925647 5.047760 5 1 0 1.785136 5.732433 4.980048 6 7 0 5.158139 6.088285 1.631978 7 7 0 4.906017 8.150118 2.525586 8 7 0 4.745844 7.199223 3.471110 9 7 0 1.882677 7.727844 8.746253 10 7 0 -0.105235 9.146650 15.942546 11 6 0 5.151698 7.433667 1.444589 12 6 0 4.894492 5.980072 2.920975 13 6 0 4.414075 7.549004 4.828424 14 6 0 2.914221 7.317102 5.135081 15 6 0 2.014236 8.094529 4.123091 16 6 0 1.193725 7.391109 3.236054 17 6 0 0.433829 8.105577 2.322588 18 6 0 0.417224 9.501100 2.306410 19 6 0 1.256594 10.199059 3.160036 20 6 0 2.045119 9.486320 4.023920 21 6 0 2.562535 7.842268 6.470885 22 6 0 2.206056 7.121807 7.593366 23 6 0 1.769417 5.504773 9.340496 24 6 0 1.643084 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070089 6.427765 12.128682 27 6 0 0.716134 6.893108 13.384915 28 6 0 0.558536 8.268834 13.596117 29 6 0 0.758867 9.171485 12.542728 30 6 0 1.112072 8.695796 11.291390 31 6 0 0.192527 8.752924 14.890559 32 1 0 5.339630 7.900387 0.486926 33 1 0 4.803696 5.067495 3.491974 34 1 0 1.168353 6.308361 3.198597 35 1 0 -0.298587 9.996199 1.649612 36 1 0 2.576520 8.920320 6.595971 37 1 0 1.619104 4.621715 9.947163 38 1 0 1.191586 5.359517 11.987056 39 1 0 0.562531 6.197425 14.202329 40 1 0 0.636471 10.235972 12.710067 41 1 0 1.268425 9.385570 10.469754 42 1 0 4.668004 8.597189 4.970534 43 1 0 4.998707 6.932089 5.515104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060597 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799153 4.441008 4.571678 0.966543 0.000000 6 N 6.810118 5.668604 5.611163 4.194175 4.765853 7 N 6.490657 5.410732 3.612738 4.005719 4.648600 8 N 5.286452 5.479109 3.704668 2.858754 3.632377 9 N 2.601601 7.617742 4.740275 4.200511 4.263271 10 N 9.340379 14.577860 11.584308 11.709327 11.636440 11 C 7.241159 5.501698 4.854562 4.595956 5.169856 12 C 5.540849 5.628302 4.973949 3.035177 3.737539 13 C 4.252011 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617725 2.362279 2.463943 2.523165 16 C 5.027905 2.346032 3.632018 2.790917 2.478404 17 C 6.311523 1.347095 4.089987 4.177307 3.810503 18 C 7.048923 2.372398 3.624307 5.064249 4.818960 19 C 6.719476 3.629464 2.369356 4.898543 4.852066 20 C 5.545600 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803029 2.867072 2.393048 2.697842 22 C 1.769250 6.642366 4.177081 2.860972 2.989476 23 C 1.680796 8.372728 6.592479 4.418930 4.366415 24 C 2.560246 8.511939 6.059133 4.890757 4.877706 25 C 3.989369 9.735115 7.067090 6.350120 6.313191 26 C 4.673011 10.798731 8.420029 7.290133 7.217877 27 C 6.051739 11.974401 9.437326 8.631267 8.551709 28 C 6.758031 12.190215 9.294652 9.125738 9.065017 29 C 6.313457 11.265795 8.093152 8.402046 8.371048 30 C 5.006630 10.011871 6.888743 7.019509 7.004825 31 C 8.181778 13.498079 10.540469 10.550434 10.482271 32 H 8.287133 5.793912 5.429769 5.613581 6.125569 33 H 4.975814 6.014508 5.567984 2.730963 3.430482 34 H 4.736793 2.554546 4.532843 2.450270 1.971213 35 H 8.040355 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091035 2.197066 3.374685 3.660617 37 H 2.414053 9.141377 7.660415 5.190175 5.092494 38 H 4.382148 10.827277 8.803130 7.130236 7.041983 39 H 6.736116 12.823581 10.462716 9.411526 9.314583 40 H 7.149983 11.630219 8.229010 9.037237 9.019673 41 H 4.964121 9.353773 5.950233 6.595797 6.614323 42 H 4.915193 6.231100 2.319001 3.301506 4.064215 43 H 3.896487 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929329 6.025306 0.000000 10 N 15.551497 14.356898 13.522654 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205802 1.345761 6.786722 14.303349 13 C 3.592297 2.430310 1.440389 4.667906 12.103732 14 C 4.337844 3.386831 2.477406 3.778010 11.369505 15 C 4.484951 3.304165 2.947598 4.639547 12.053988 16 C 4.470681 3.855123 3.565056 5.563303 12.892794 17 C 5.183195 4.477014 4.553466 6.595856 13.670320 18 C 5.880343 4.692808 5.039058 6.838389 13.650743 19 C 5.869879 4.233081 4.612011 6.140416 12.897856 20 C 5.192199 3.495022 3.581945 5.041732 12.115817 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732095 5.833489 4.842470 1.342015 8.896677 23 C 8.440685 7.954816 6.795585 2.303909 7.769470 24 C 8.856842 8.010771 6.990412 1.335829 6.853888 25 C 10.279970 9.321069 8.355245 2.435633 5.383617 26 C 11.269791 10.483334 9.437155 3.713668 4.829004 27 C 12.590102 11.707272 10.705878 4.855388 3.506362 28 C 13.001991 11.894172 11.008787 5.056402 2.591694 29 C 12.161586 10.889682 10.103468 4.214294 3.507998 30 C 10.792312 9.567188 8.752189 2.829926 4.828909 31 C 14.406511 13.246619 12.391550 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573983 13.991206 34 H 4.291984 4.220799 3.696802 5.770761 13.118160 35 H 6.711778 5.591355 6.048737 7.763097 14.319465 36 H 6.271077 4.752663 4.175273 2.554825 9.726329 37 H 9.155211 8.850606 7.639327 3.340612 7.706685 38 H 11.112708 10.540581 9.409496 4.073006 5.627612 39 H 13.384515 12.610520 11.561262 5.818396 3.488867 40 H 12.663840 11.238481 10.557800 4.853407 3.490798 41 H 10.203344 8.824296 8.115022 2.468970 5.647608 42 H 4.204853 2.496856 2.051497 4.771777 11.977928 43 H 3.976944 3.229458 2.076828 4.558859 11.818886 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344734 3.973157 3.596002 2.563570 1.398167 17 C 4.845682 4.977283 4.736174 3.831991 2.395750 18 C 5.237581 5.728983 5.113321 4.359612 2.798074 19 C 5.075627 5.575957 4.447021 3.867067 2.435270 20 C 4.529588 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510216 3.564091 2.565697 3.609126 23 C 8.803738 7.155574 5.615326 4.720236 5.829930 24 C 9.012400 7.591637 5.669799 4.785901 5.750679 25 C 10.377493 9.017232 6.990701 6.156732 7.027684 26 C 11.481342 9.980398 8.107600 7.287126 8.231586 27 C 12.749032 11.304262 9.344437 8.548165 9.429203 28 C 13.017461 11.747238 9.604987 8.834262 9.585806 29 C 12.061744 10.948362 8.689273 7.934577 8.580564 30 C 10.717790 9.578397 7.347672 6.561149 7.249823 31 C 14.391939 13.155535 10.978044 10.229298 10.940314 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495542 3.750861 3.838000 2.795637 2.181880 35 H 6.026128 6.686831 6.188926 5.445016 3.883761 36 H 5.947976 5.246298 2.895054 2.195119 2.667064 37 H 9.627048 7.870236 6.525517 5.665560 6.792377 38 H 11.451122 9.812768 8.150110 7.331383 8.366540 39 H 13.614282 12.086442 10.224053 9.433934 10.358450 40 H 12.455970 11.492160 9.143872 8.431391 8.956572 41 H 10.017152 9.040455 6.715109 5.953649 6.519444 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541372 4.670020 4.969601 4.268685 2.993036 22 C 4.481462 5.647095 6.067359 5.479540 4.284596 23 C 6.415130 7.602565 8.202281 7.778007 6.647910 24 C 6.527362 7.605174 7.972871 7.379805 6.293845 25 C 7.833034 8.820715 9.069367 8.415771 7.410308 26 C 8.945510 9.968920 10.312548 9.731087 8.717374 27 C 10.172289 11.132154 11.385264 10.759626 9.804039 28 C 10.416562 11.275400 11.357638 10.636016 9.763153 29 C 9.485411 10.280713 10.247320 9.451907 8.621116 30 C 8.160717 9.013754 9.047717 8.270405 7.369642 31 C 11.776434 12.586944 12.608372 11.867127 11.047796 32 H 5.000560 5.242007 5.486609 5.394497 5.087172 33 H 4.300764 5.449141 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896541 2.686669 37 H 7.272515 8.466186 9.145164 8.792228 7.676632 38 H 8.983730 10.075563 10.557805 10.066860 9.009470 39 H 11.049094 12.032699 12.346994 11.765502 10.798838 40 H 9.907608 10.605629 10.431883 9.570214 8.831501 41 H 7.503990 8.289224 8.208414 7.354854 6.493240 42 H 4.066161 5.018121 5.097425 4.181101 2.926800 43 H 4.458997 5.692745 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726649 3.019099 2.506586 1.400873 27 C 7.218997 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216952 4.262233 2.791924 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105841 4.165288 3.797462 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597227 7.805572 9.842311 10.005824 11.351615 33 H 4.647158 5.271560 6.603277 7.213129 8.658100 34 H 3.873562 4.588301 6.223339 6.566673 7.935351 35 H 6.005841 7.061414 9.143262 8.881438 9.916278 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202555 4.841418 2.712797 2.746677 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954634 6.192112 5.917924 4.623381 3.405000 41 H 4.477438 3.778542 4.072690 2.667574 2.149547 42 H 2.693317 3.888082 6.087808 5.899806 7.096052 43 H 2.770718 3.486268 5.205687 5.384646 6.699870 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487116 13.738611 13.958707 12.959222 11.629332 33 H 9.506991 10.858697 11.417691 10.729376 9.360744 34 H 8.931424 10.213104 10.598290 9.781510 8.437790 35 H 11.154278 12.180976 12.101134 10.975352 9.830813 36 H 6.252444 7.325324 7.314283 6.223412 4.923614 37 H 2.884833 4.218142 5.266987 5.308237 4.319973 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300029 9.451083 9.560137 8.541035 7.253109 43 H 7.708943 8.959681 9.316909 8.507564 7.182066 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836393 4.164470 0.000000 34 H 11.984577 5.223721 3.852472 0.000000 35 H 13.308253 6.126480 7.329374 4.260448 0.000000 36 H 8.632011 6.781996 5.425806 4.510811 5.821532 37 H 6.598422 10.681202 7.211783 6.970731 10.070352 38 H 4.576424 12.486604 9.235747 8.839562 11.427256 39 H 2.672291 14.623031 11.574797 11.020955 13.143170 40 H 2.674147 13.303377 11.360112 10.304227 11.102500 41 H 4.593617 10.882891 8.934949 7.896135 8.979048 42 H 10.883981 4.586868 3.829267 4.541591 6.136186 43 H 10.691771 5.131900 2.758222 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607658 2.210947 0.000000 39 H 8.326283 4.658932 2.450558 0.000000 40 H 6.548045 6.333963 4.960918 4.306063 0.000000 41 H 4.115065 4.805246 4.303163 4.959302 2.478216 42 H 2.668476 7.061658 8.473463 10.384595 8.879146 43 H 3.314865 6.033465 7.671592 9.781988 9.039483 41 42 43 41 H 0.000000 42 H 6.513071 0.000000 43 H 6.669568 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167521 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474550466 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000034 -0.000019 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 799. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2844 1234. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2800 1228. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000171 0.000000066 0.000000172 2 9 -0.000001529 -0.000000400 0.000000721 3 9 -0.000000539 -0.000000213 -0.000000455 4 8 -0.000000567 -0.000000175 -0.000000017 5 1 -0.000000586 -0.000000154 0.000000267 6 7 -0.000001520 -0.000000541 -0.000000702 7 7 -0.000001214 -0.000000438 -0.000000826 8 7 -0.000000974 -0.000000375 -0.000000688 9 7 0.000000522 0.000000169 0.000000064 10 7 0.000002572 0.000000835 0.000000513 11 6 -0.000001537 -0.000000533 -0.000000823 12 6 -0.000001159 -0.000000412 -0.000000632 13 6 -0.000000586 -0.000000234 -0.000000619 14 6 -0.000000501 -0.000000181 -0.000000184 15 6 -0.000000772 -0.000000216 -0.000000006 16 6 -0.000001041 -0.000000292 0.000000284 17 6 -0.000001274 -0.000000357 0.000000439 18 6 -0.000001239 -0.000000343 0.000000327 19 6 -0.000000974 -0.000000323 0.000000044 20 6 -0.000000750 -0.000000220 -0.000000123 21 6 -0.000000115 -0.000000045 -0.000000133 22 6 0.000000182 0.000000062 0.000000021 23 6 0.000000624 0.000000219 0.000000297 24 6 0.000000767 0.000000251 0.000000217 25 6 0.000001162 0.000000376 0.000000275 26 6 0.000001439 0.000000478 0.000000410 27 6 0.000001803 0.000000609 0.000000471 28 6 0.000001891 0.000000625 0.000000397 29 6 0.000001610 0.000000506 0.000000273 30 6 0.000001248 0.000000407 0.000000209 31 6 0.000002278 0.000000720 0.000000415 32 1 -0.000001793 -0.000000632 -0.000000920 33 1 -0.000001023 -0.000000356 -0.000000527 34 1 -0.000001073 -0.000000294 0.000000389 35 1 -0.000001416 -0.000000387 0.000000481 36 1 -0.000000055 -0.000000038 -0.000000230 37 1 0.000000776 0.000000270 0.000000410 38 1 0.000001372 0.000000458 0.000000464 39 1 0.000002015 0.000000666 0.000000567 40 1 0.000001691 0.000000531 0.000000197 41 1 0.000001040 0.000000329 0.000000093 42 1 -0.000000518 -0.000000229 -0.000000789 43 1 -0.000000409 -0.000000191 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002572 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000034 RMS 0.000000008 Search for a local minimum. Step number 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= -1.82D-12 DEPred=-7.32D-12 R= 2.49D-01 Trust test= 2.49D-01 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.58370213D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 -0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 -0.00000 0.00000 -0.00000 -0.00000 2.25318 A8 1.95705 0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 -0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 -0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 -0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 -0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 -0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 -0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 -0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 -0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00000 -0.00000 3.13751 D5 -2.86446 0.00000 0.00000 -0.00000 -0.00000 -2.86446 D6 -0.76025 -0.00000 0.00000 -0.00000 -0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 -0.00000 0.00000 -0.00000 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D27 -3.08017 0.00000 0.00000 0.00000 0.00000 -3.08017 D28 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D29 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D30 1.14861 -0.00000 0.00000 -0.00000 -0.00000 1.14861 D31 -0.97064 -0.00000 0.00000 -0.00000 -0.00000 -0.97064 D32 -3.01505 -0.00000 0.00000 -0.00000 -0.00000 -3.01505 D33 -3.04476 0.00000 0.00000 -0.00000 -0.00000 -3.04476 D34 1.11917 -0.00000 0.00000 -0.00000 -0.00000 1.11917 D35 -0.92523 -0.00000 0.00000 -0.00000 -0.00000 -0.92523 D36 -0.95396 0.00000 0.00000 -0.00000 -0.00000 -0.95396 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16557 0.00000 0.00000 -0.00000 -0.00000 1.16557 D39 -0.04179 0.00000 0.00000 -0.00000 -0.00000 -0.04179 D40 -3.12766 0.00000 0.00000 -0.00000 -0.00000 -3.12766 D41 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17969 -0.00000 0.00000 -0.00000 -0.00000 -2.17969 D44 1.01763 0.00000 0.00000 -0.00000 -0.00000 1.01763 D45 0.10065 0.00000 0.00000 0.00000 0.00000 0.10065 D46 -3.03392 0.00000 0.00000 0.00000 0.00000 -3.03392 D47 -1.94677 0.00000 0.00000 0.00000 0.00000 -1.94676 D48 1.20185 0.00000 0.00000 0.00000 0.00000 1.20185 D49 2.23870 0.00000 0.00000 0.00000 0.00000 2.23870 D50 -0.89587 0.00000 0.00000 0.00000 0.00000 -0.89587 D51 -3.10981 0.00000 0.00000 0.00000 0.00000 -3.10981 D52 -0.02704 0.00000 0.00000 0.00000 0.00000 -0.02704 D53 -0.02174 0.00000 0.00000 -0.00000 -0.00000 -0.02174 D54 3.06102 -0.00000 0.00000 -0.00000 -0.00000 3.06102 D55 0.05271 -0.00000 0.00000 0.00000 0.00000 0.05271 D56 -3.12603 -0.00000 0.00000 0.00000 0.00000 -3.12603 D57 -3.03418 0.00000 0.00000 0.00000 0.00000 -3.03418 D58 0.07026 -0.00000 0.00000 0.00000 0.00000 0.07026 D59 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D60 -0.05385 0.00000 0.00000 0.00000 0.00000 -0.05385 D61 0.05274 0.00000 0.00000 -0.00000 -0.00000 0.05274 D62 -3.13896 0.00000 0.00000 -0.00000 -0.00000 -3.13896 D63 -3.10807 -0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08496 -0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08437 -0.00000 0.00000 -0.00000 -0.00000 0.08437 D66 -3.00578 -0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 -0.00000 0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 0.00000 0.00000 -0.00000 -0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00000 -0.00000 0.08269 D72 -3.11815 0.00000 0.00000 -0.00000 -0.00000 -3.11815 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 -0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13213 -0.00000 0.00000 0.00000 0.00000 -3.13212 D78 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D79 -3.09283 0.00000 0.00000 0.00004 0.00004 -3.09279 D80 0.04957 0.00000 0.00000 0.00004 0.00004 0.04961 D81 0.05904 0.00000 0.00000 0.00004 0.00004 0.05908 D82 -3.08175 0.00000 0.00000 0.00004 0.00004 -3.08170 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.669819D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200594 5.357297 7.722655 2 9 0 -0.349911 7.417964 1.469601 3 9 0 2.952306 10.149495 4.814117 4 8 0 2.729733 5.925648 5.047758 5 1 0 1.785121 5.732439 4.980043 6 7 0 5.158138 6.088272 1.631986 7 7 0 4.906022 8.150107 2.525591 8 7 0 4.745842 7.199214 3.471115 9 7 0 1.882672 7.727845 8.746253 10 7 0 -0.105223 9.146645 15.942552 11 6 0 5.151704 7.433655 1.444595 12 6 0 4.894486 5.980062 2.920982 13 6 0 4.414070 7.548996 4.828428 14 6 0 2.914215 7.317103 5.135080 15 6 0 2.014236 8.094534 4.123087 16 6 0 1.193726 7.391119 3.236046 17 6 0 0.433838 8.105592 2.322578 18 6 0 0.417239 9.501114 2.306402 19 6 0 1.256607 10.199069 3.160033 20 6 0 2.045126 9.486326 4.023919 21 6 0 2.562528 7.842269 6.470884 22 6 0 2.206046 7.121809 7.593364 23 6 0 1.769404 5.504774 9.340493 24 6 0 1.643078 6.851461 9.725530 25 6 0 1.270719 7.321067 11.068398 26 6 0 1.070134 6.427767 12.128693 27 6 0 0.716182 6.893109 13.384928 28 6 0 0.558541 8.268831 13.596121 29 6 0 0.758827 9.171481 12.542721 30 6 0 1.112028 8.695793 11.291381 31 6 0 0.192536 8.752920 14.890564 32 1 0 5.339641 7.900373 0.486933 33 1 0 4.803685 5.067486 3.491981 34 1 0 1.168350 6.308372 3.198588 35 1 0 -0.298568 9.996218 1.649601 36 1 0 2.576516 8.920320 6.595971 37 1 0 1.619087 4.621717 9.947160 38 1 0 1.191668 5.359523 11.987074 39 1 0 0.562616 6.197427 14.202350 40 1 0 0.636397 10.235965 12.710053 41 1 0 1.268346 9.385565 10.469737 42 1 0 4.668004 8.597180 4.970539 43 1 0 4.998697 6.932079 5.515110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060603 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799155 4.441009 4.571678 0.966543 0.000000 6 N 6.810113 5.668603 5.611167 4.194175 4.765853 7 N 6.490655 5.410728 3.612743 4.005718 4.648599 8 N 5.286449 5.479107 3.704671 2.858753 3.632377 9 N 2.601601 7.617750 4.740274 4.200511 4.263273 10 N 9.340378 14.577878 11.584311 11.709327 11.636443 11 C 7.241156 5.501694 4.854567 4.595955 5.169855 12 C 5.540844 5.628301 4.973953 3.035176 3.737540 13 C 4.252008 5.830472 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525935 3.617725 2.362279 2.463943 2.523165 16 C 5.027909 2.346032 3.632018 2.790917 2.478405 17 C 6.311528 1.347095 4.089987 4.177306 3.810504 18 C 7.048927 2.372398 3.624307 5.064249 4.818960 19 C 6.719478 3.629464 2.369356 4.898543 4.852066 20 C 5.545602 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803031 2.867072 2.393048 2.697842 22 C 1.769251 6.642371 4.177081 2.860971 2.989477 23 C 1.680796 8.372738 6.592479 4.418930 4.366417 24 C 2.560246 8.511950 6.059133 4.890757 4.877708 25 C 3.989368 9.735129 7.067090 6.350120 6.313194 26 C 4.673010 10.798762 8.420027 7.290133 7.217887 27 C 6.051738 11.974433 9.437325 8.631267 8.551717 28 C 6.758030 12.190231 9.294654 9.125738 9.065019 29 C 6.313456 11.265794 8.093157 8.402046 8.371045 30 C 5.006630 10.011867 6.888746 7.019509 7.004820 31 C 8.181777 13.498096 10.540471 10.550434 10.482273 32 H 8.287130 5.793907 5.429774 5.613580 6.125568 33 H 4.975808 6.014509 5.567986 2.730963 3.430483 34 H 4.736798 2.554546 4.532843 2.450270 1.971215 35 H 8.040360 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091036 2.197065 3.374685 3.660617 37 H 2.414053 9.141387 7.660414 5.190175 5.092497 38 H 4.382147 10.827322 8.803124 7.130235 7.041998 39 H 6.736115 12.823623 10.462714 9.411526 9.314595 40 H 7.149983 11.630207 8.229017 9.037237 9.019666 41 H 4.964121 9.353751 5.950239 6.595797 6.614312 42 H 4.915190 6.231098 2.319002 3.301506 4.064215 43 H 3.896482 6.723826 3.876968 2.525771 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001855 6.929328 6.025303 0.000000 10 N 15.551493 14.356897 13.522650 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786719 14.303343 13 C 3.592297 2.430310 1.440389 4.667903 12.103728 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484952 3.304165 2.947599 4.639551 12.053995 16 C 4.470680 3.855120 3.565054 5.563309 12.892805 17 C 5.183195 4.477011 4.553465 6.595863 13.670335 18 C 5.880345 4.692807 5.039059 6.838396 13.650759 19 C 5.869882 4.233082 4.612013 6.140420 12.897867 20 C 5.192202 3.495024 3.581947 5.041734 12.115824 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732093 5.833488 4.842468 1.342015 8.896678 23 C 8.440680 7.954813 6.795580 2.303909 7.769468 24 C 8.856838 8.010768 6.990407 1.335829 6.853888 25 C 10.279966 9.321066 8.355240 2.435634 5.383617 26 C 11.269779 10.483323 9.437141 3.713667 4.829004 27 C 12.590091 11.707262 10.705865 4.855387 3.506362 28 C 13.001987 11.894171 11.008784 5.056402 2.591694 29 C 12.161590 10.889689 10.103473 4.214295 3.507998 30 C 10.792317 9.567196 8.752195 2.829928 4.828909 31 C 14.406507 13.246617 12.391546 6.454448 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573979 13.991198 34 H 4.291981 4.220794 3.696799 5.770767 13.118171 35 H 6.711780 5.591354 6.048737 7.763104 14.319484 36 H 6.271078 4.752664 4.175274 2.554825 9.726331 37 H 9.155206 8.850603 7.639323 3.340612 7.706682 38 H 11.112688 10.540562 9.409473 4.073004 5.627613 39 H 13.384499 12.610505 11.561244 5.818395 3.488867 40 H 12.663849 11.238495 10.557812 4.853409 3.490797 41 H 10.203356 8.824313 8.115037 2.468973 5.647608 42 H 4.204853 2.496857 2.051497 4.771775 11.977925 43 H 3.976944 3.229459 2.076828 4.558854 11.818877 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177892 3.769866 2.560141 1.561567 0.000000 16 C 4.344731 3.973157 3.596001 2.563570 1.398167 17 C 4.845680 4.977284 4.736173 3.831991 2.395750 18 C 5.237581 5.728985 5.113320 4.359612 2.798074 19 C 5.075630 5.575960 4.447022 3.867067 2.435270 20 C 4.529591 4.650722 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825064 5.510213 3.564089 2.565697 3.609128 23 C 8.803734 7.155569 5.615321 4.720235 5.829933 24 C 9.012397 7.591632 5.669794 4.785900 5.750683 25 C 10.377490 9.017227 6.990696 6.156732 7.027689 26 C 11.481331 9.980384 8.107585 7.287124 8.231596 27 C 12.749023 11.304249 9.344423 8.548163 9.429213 28 C 13.017459 11.747233 9.604983 8.834262 9.585812 29 C 12.061750 10.948365 8.689279 7.934580 8.580565 30 C 10.717797 9.578401 7.347679 6.561151 7.249823 31 C 14.391938 13.155530 10.978040 10.229299 10.940320 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845309 3.366103 4.164414 34 H 4.495538 3.750859 3.837998 2.795637 2.181880 35 H 6.026128 6.686833 6.188925 5.445016 3.883761 36 H 5.947978 5.246299 2.895055 2.195119 2.667065 37 H 9.627044 7.870230 6.525513 5.665560 6.792380 38 H 11.451104 9.812745 8.150085 7.331378 8.366552 39 H 13.614268 12.086423 10.224033 9.433932 10.358463 40 H 12.455982 11.492169 9.143885 8.431395 8.956570 41 H 10.017166 9.040468 6.715127 5.953653 6.519438 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541374 4.670022 4.969602 4.268685 2.993037 22 C 4.481466 5.647100 6.067363 5.479543 4.284597 23 C 6.415136 7.602573 8.202288 7.778011 6.647913 24 C 6.527369 7.605183 7.972880 7.379810 6.293849 25 C 7.833043 8.820726 9.069377 8.415779 7.410313 26 C 8.945529 9.968945 10.312572 9.731103 8.717383 27 C 10.172308 11.132179 11.385288 10.759643 9.804048 28 C 10.416572 11.275414 11.357651 10.636026 9.763159 29 C 9.485411 10.280713 10.247320 9.451908 8.621119 30 C 8.160715 9.013751 9.047714 8.270404 7.369642 31 C 11.776445 12.586958 12.608387 11.867138 11.047803 32 H 5.000557 5.242005 5.486610 5.394500 5.087175 33 H 4.300764 5.449143 6.348509 6.247007 5.236292 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686669 37 H 7.272521 8.466195 9.145171 8.792232 7.676635 38 H 8.983756 10.075599 10.557838 10.066881 9.009481 39 H 11.049118 12.032733 12.347027 11.765523 10.798850 40 H 9.907602 10.605619 10.431874 9.570210 8.831501 41 H 7.503977 8.289206 8.208397 7.354842 6.493236 42 H 4.066160 5.018119 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019872 4.726648 3.019099 2.506586 1.400873 27 C 7.218995 5.984498 4.403885 3.775190 2.420118 28 C 7.413967 6.329536 5.216950 4.262233 2.791923 29 C 6.472044 5.549030 4.971949 3.755124 2.420680 30 C 5.105844 4.165289 3.797461 2.476987 1.401704 31 C 8.794154 7.743634 6.621197 5.691853 4.221567 32 H 6.597227 7.805571 9.842307 10.005822 11.351613 33 H 4.647157 5.271557 6.603270 7.213123 8.658093 34 H 3.873564 4.588306 6.223346 6.566680 7.935360 35 H 6.005842 7.061419 9.143271 8.881448 9.916291 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202551 4.841416 2.712797 2.746677 2.167458 39 H 8.153571 6.872703 5.057051 4.651567 3.403768 40 H 6.954638 6.192114 5.917923 4.623381 3.405000 41 H 4.477443 3.778544 4.072689 2.667574 2.149547 42 H 2.693317 3.888080 6.087804 5.899802 7.096048 43 H 2.770717 3.486264 5.205679 5.384638 6.699862 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487107 13.738603 13.958706 12.959229 11.629338 33 H 9.506975 10.858682 11.417683 10.729378 9.360747 34 H 8.931444 10.213124 10.598300 9.781510 8.437788 35 H 11.154307 12.181006 12.101150 10.975352 9.830810 36 H 6.252441 7.325323 7.314284 6.223416 4.923618 37 H 2.884832 4.218140 5.266983 5.308233 4.319969 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300012 9.451069 9.560134 8.541044 7.253119 43 H 7.708919 8.959659 9.316900 8.507570 7.182075 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836386 4.164470 0.000000 34 H 11.984587 5.223716 3.852471 0.000000 35 H 13.308271 6.126481 7.329376 4.260448 0.000000 36 H 8.632013 6.781998 5.425806 4.510811 5.821532 37 H 6.598418 10.681199 7.211776 6.970739 10.070360 38 H 4.576424 12.486587 9.235722 8.839590 11.427296 39 H 2.672291 14.623018 11.574776 11.020980 13.143210 40 H 2.674147 13.303389 11.360120 10.304219 11.102488 41 H 4.593617 10.882905 8.934960 7.896121 8.979027 42 H 10.883978 4.586868 3.829267 4.541589 6.136185 43 H 10.691763 5.131900 2.758222 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607653 2.210949 0.000000 39 H 8.326280 4.658931 2.450559 0.000000 40 H 6.548052 6.333959 4.960918 4.306063 0.000000 41 H 4.115073 4.805243 4.303163 4.959302 2.478216 42 H 2.668478 7.061655 8.473436 10.384574 8.879164 43 H 3.314865 6.033458 7.671554 9.781957 9.039499 41 42 43 41 H 0.000000 42 H 6.513095 0.000000 43 H 6.669591 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167523 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473242231 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000038 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2499. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2878 2729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2499. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2835 2589. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000181 0.000000069 0.000000171 2 9 -0.000001542 -0.000000404 0.000000724 3 9 -0.000000528 -0.000000188 -0.000000434 4 8 -0.000000559 -0.000000152 -0.000000010 5 1 -0.000000606 -0.000000163 0.000000275 6 7 -0.000001521 -0.000000518 -0.000000702 7 7 -0.000001211 -0.000000422 -0.000000794 8 7 -0.000000986 -0.000000327 -0.000000690 9 7 0.000000499 0.000000156 0.000000117 10 7 0.000002571 0.000000829 0.000000491 11 6 -0.000001545 -0.000000599 -0.000000808 12 6 -0.000001152 -0.000000418 -0.000000660 13 6 -0.000000542 -0.000000227 -0.000000645 14 6 -0.000000536 -0.000000204 -0.000000212 15 6 -0.000000785 -0.000000217 -0.000000030 16 6 -0.000001029 -0.000000317 0.000000312 17 6 -0.000001249 -0.000000337 0.000000451 18 6 -0.000001266 -0.000000344 0.000000325 19 6 -0.000000996 -0.000000282 0.000000010 20 6 -0.000000739 -0.000000282 -0.000000127 21 6 -0.000000109 -0.000000023 -0.000000096 22 6 0.000000176 0.000000025 -0.000000002 23 6 0.000000634 0.000000216 0.000000300 24 6 0.000000808 0.000000272 0.000000158 25 6 0.000001148 0.000000368 0.000000261 26 6 0.000001421 0.000000481 0.000000425 27 6 0.000001796 0.000000554 0.000000446 28 6 0.000001885 0.000000620 0.000000408 29 6 0.000001640 0.000000519 0.000000231 30 6 0.000001262 0.000000420 0.000000208 31 6 0.000002271 0.000000741 0.000000479 32 1 -0.000001797 -0.000000630 -0.000000908 33 1 -0.000001020 -0.000000366 -0.000000535 34 1 -0.000001063 -0.000000287 0.000000382 35 1 -0.000001396 -0.000000382 0.000000488 36 1 -0.000000055 -0.000000044 -0.000000227 37 1 0.000000776 0.000000285 0.000000392 38 1 0.000001352 0.000000471 0.000000474 39 1 0.000002004 0.000000665 0.000000571 40 1 0.000001698 0.000000544 0.000000204 41 1 0.000001050 0.000000325 0.000000105 42 1 -0.000000534 -0.000000232 -0.000000788 43 1 -0.000000407 -0.000000196 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002571 RMS 0.000000790 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 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= -1.18D-11 DEPred=-2.67D-12 R= 4.43D+00 Trust test= 4.43D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-3.81649636D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609782D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 -0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00000 0.00000 3.13751 D5 -2.86446 -0.00000 0.00000 -0.00000 -0.00000 -2.86446 D6 -0.76025 -0.00000 0.00000 -0.00000 -0.00000 -0.76025 D7 1.31340 0.00000 0.00000 -0.00000 -0.00000 1.31340 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D63 -3.10807 -0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08496 -0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 0.00000 0.00000 -0.00000 -0.00000 0.08437 D66 -3.00578 -0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 -0.00000 0.00000 -0.00000 -0.00000 -0.03646 D68 3.05114 0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08269 -0.00000 0.00000 0.00000 0.00000 0.08270 D72 -3.11815 0.00000 0.00000 0.00001 0.00001 -3.11815 D73 -3.06582 -0.00000 0.00000 0.00000 0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D76 3.13500 -0.00000 0.00000 0.00000 0.00000 3.13500 D77 -3.13212 0.00000 0.00000 -0.00001 -0.00001 -3.13213 D78 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D79 -3.09279 -0.00000 0.00000 -0.00006 -0.00006 -3.09285 D80 0.04961 -0.00000 0.00000 -0.00006 -0.00006 0.04955 D81 0.05908 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-0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.878642D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200620 5.357295 7.722661 2 9 0 -0.349922 7.417936 1.469619 3 9 0 2.952294 10.149495 4.814113 4 8 0 2.729751 5.925647 5.047761 5 1 0 1.785141 5.732430 4.980052 6 7 0 5.158139 6.088291 1.631976 7 7 0 4.906014 8.150124 2.525585 8 7 0 4.745844 7.199228 3.471108 9 7 0 1.882679 7.727843 8.746254 10 7 0 -0.105240 9.146653 15.942544 11 6 0 5.151695 7.433674 1.444587 12 6 0 4.894493 5.980077 2.920973 13 6 0 4.414076 7.549007 4.828423 14 6 0 2.914223 7.317102 5.135082 15 6 0 2.014235 8.094526 4.123092 16 6 0 1.193724 7.391104 3.236056 17 6 0 0.433827 8.105570 2.322590 18 6 0 0.417220 9.501093 2.306411 19 6 0 1.256588 10.199054 3.160036 20 6 0 2.045115 9.486318 4.023920 21 6 0 2.562537 7.842267 6.470886 22 6 0 2.206060 7.121807 7.593367 23 6 0 1.769424 5.504772 9.340498 24 6 0 1.643087 6.851459 9.725532 25 6 0 1.270721 7.321067 11.068398 26 6 0 1.070068 6.427764 12.128678 27 6 0 0.716112 6.893108 13.384910 28 6 0 0.558534 8.268835 13.596116 29 6 0 0.758887 9.171487 12.542732 30 6 0 1.112093 8.695797 11.291394 31 6 0 0.192523 8.752926 14.890557 32 1 0 5.339626 7.900394 0.486925 33 1 0 4.803699 5.067500 3.491971 34 1 0 1.168355 6.308356 3.198600 35 1 0 -0.298593 9.996191 1.649612 36 1 0 2.576519 8.920319 6.595972 37 1 0 1.619116 4.621714 9.947166 38 1 0 1.191548 5.359514 11.987048 39 1 0 0.562491 6.197423 14.202320 40 1 0 0.636506 10.235975 12.710074 41 1 0 1.268463 9.385572 10.469762 42 1 0 4.668002 8.597192 4.970533 43 1 0 4.998710 6.932093 5.515102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060597 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951203 4.236155 0.000000 5 H 2.799152 4.441009 4.571679 0.966543 0.000000 6 N 6.810119 5.668602 5.611161 4.194176 4.765854 7 N 6.490658 5.410733 3.612737 4.005720 4.648602 8 N 5.286453 5.479108 3.704667 2.858754 3.632378 9 N 2.601601 7.617741 4.740275 4.200511 4.263270 10 N 9.340380 14.577856 11.584307 11.709327 11.636438 11 C 7.241160 5.501697 4.854560 4.595957 5.169858 12 C 5.540850 5.628300 4.973948 3.035177 3.737540 13 C 4.252011 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617724 2.362279 2.463943 2.523165 16 C 5.027905 2.346032 3.632018 2.790917 2.478405 17 C 6.311523 1.347095 4.089987 4.177306 3.810504 18 C 7.048924 2.372398 3.624307 5.064249 4.818961 19 C 6.719477 3.629464 2.369356 4.898543 4.852067 20 C 5.545601 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803029 2.867073 2.393048 2.697841 22 C 1.769250 6.642366 4.177082 2.860971 2.989474 23 C 1.680796 8.372727 6.592480 4.418931 4.366413 24 C 2.560247 8.511938 6.059134 4.890757 4.877704 25 C 3.989369 9.735113 7.067090 6.350120 6.313189 26 C 4.673012 10.798720 8.420030 7.290134 7.217872 27 C 6.051740 11.974391 9.437326 8.631267 8.551704 28 C 6.758032 12.190212 9.294652 9.125738 9.065014 29 C 6.313457 11.265799 8.093150 8.402046 8.371048 30 C 5.006630 10.011877 6.888741 7.019509 7.004826 31 C 8.181778 13.498075 10.540468 10.550434 10.482268 32 H 8.287133 5.793911 5.429767 5.613582 6.125571 33 H 4.975815 6.014505 5.567983 2.730963 3.430483 34 H 4.736793 2.554546 4.532843 2.450270 1.971214 35 H 8.040356 2.585040 4.539365 6.106358 5.797709 36 H 3.755778 6.091035 2.197066 3.374685 3.660617 37 H 2.414053 9.141377 7.660415 5.190175 5.092492 38 H 4.382150 10.827260 8.803132 7.130237 7.041976 39 H 6.736117 12.823565 10.462717 9.411526 9.314576 40 H 7.149984 11.630229 8.229007 9.037237 9.019675 41 H 4.964121 9.353787 5.950229 6.595797 6.614327 42 H 4.915192 6.231101 2.319000 3.301506 4.064215 43 H 3.896487 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929329 6.025306 0.000000 10 N 15.551498 14.356897 13.522654 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205803 1.345761 6.786723 14.303350 13 C 3.592297 2.430310 1.440389 4.667906 12.103733 14 C 4.337844 3.386832 2.477406 3.778009 11.369505 15 C 4.484949 3.304165 2.947598 4.639547 12.053986 16 C 4.470680 3.855123 3.565056 5.563302 12.892792 17 C 5.183192 4.477013 4.553465 6.595855 13.670317 18 C 5.880339 4.692806 5.039056 6.838389 13.650740 19 C 5.869875 4.233078 4.612009 6.140416 12.897854 20 C 5.192196 3.495020 3.581944 5.041732 12.115815 21 C 5.764428 4.599137 3.765501 2.377520 9.926266 22 C 6.732095 5.833489 4.842470 1.342015 8.896677 23 C 8.440687 7.954817 6.795586 2.303909 7.769471 24 C 8.856843 8.010771 6.990413 1.335829 6.853889 25 C 10.279971 9.321069 8.355246 2.435633 5.383617 26 C 11.269797 10.483339 9.437161 3.713668 4.829004 27 C 12.590107 11.707276 10.705883 4.855388 3.506362 28 C 13.001992 11.894172 11.008788 5.056402 2.591694 29 C 12.161584 10.889677 10.103465 4.214293 3.507998 30 C 10.792309 9.567184 8.752185 2.829925 4.828909 31 C 14.406512 13.246618 12.391550 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955265 16.433985 33 H 2.151099 3.232173 2.132615 6.573984 13.991209 34 H 4.291983 4.220800 3.696802 5.770759 13.118158 35 H 6.711774 5.591353 6.048735 7.763097 14.319462 36 H 6.271077 4.752662 4.175273 2.554824 9.726328 37 H 9.155213 8.850606 7.639328 3.340613 7.706687 38 H 11.112717 10.540590 9.409506 4.073007 5.627612 39 H 13.384523 12.610526 11.561270 5.818396 3.488867 40 H 12.663835 11.238474 10.557793 4.853406 3.490798 41 H 10.203338 8.824288 8.115013 2.468969 5.647608 42 H 4.204853 2.496856 2.051497 4.771778 11.977928 43 H 3.976945 3.229458 2.076828 4.558861 11.818888 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769864 2.560141 1.561567 0.000000 16 C 4.344733 3.973155 3.596002 2.563570 1.398167 17 C 4.845680 4.977281 4.736174 3.831991 2.395749 18 C 5.237578 5.728980 5.113320 4.359612 2.798073 19 C 5.075623 5.575954 4.447021 3.867067 2.435270 20 C 4.529586 4.650717 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510216 3.564091 2.565697 3.609126 23 C 8.803739 7.155576 5.615327 4.720236 5.829930 24 C 9.012400 7.591638 5.669800 4.785901 5.750679 25 C 10.377493 9.017234 6.990702 6.156732 7.027683 26 C 11.481347 9.980405 8.107607 7.287127 8.231583 27 C 12.749036 11.304268 9.344443 8.548165 9.429200 28 C 13.017461 11.747240 9.604988 8.834261 9.585804 29 C 12.061740 10.948360 8.689270 7.934576 8.580565 30 C 10.717787 9.578394 7.347667 6.561147 7.249824 31 C 14.391939 13.155537 10.978044 10.229298 10.940312 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845310 3.366102 4.164411 34 H 4.495543 3.750860 3.838000 2.795637 2.181880 35 H 6.026124 6.686828 6.188925 5.445016 3.883761 36 H 5.947975 5.246298 2.895055 2.195119 2.667065 37 H 9.627049 7.870237 6.525517 5.665560 6.792377 38 H 11.451130 9.812779 8.150121 7.331385 8.366536 39 H 13.614289 12.086450 10.224061 9.433935 10.358446 40 H 12.455963 11.492155 9.143864 8.431389 8.956574 41 H 10.017144 9.040448 6.715099 5.953646 6.519448 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765267 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541372 4.670020 4.969602 4.268685 2.993037 22 C 4.481461 5.647095 6.067360 5.479541 4.284596 23 C 6.415129 7.602565 8.202281 7.778007 6.647910 24 C 6.527361 7.605173 7.972871 7.379805 6.293845 25 C 7.833033 8.820713 9.069366 8.415771 7.410308 26 C 8.945503 9.968911 10.312541 9.731082 8.717372 27 C 10.172283 11.132146 11.385257 10.759621 9.804036 28 C 10.416560 11.275398 11.357635 10.636014 9.763152 29 C 9.485413 10.280717 10.247324 9.451909 8.621117 30 C 8.160720 9.013759 9.047722 8.270408 7.369643 31 C 11.776432 12.586941 12.608370 11.867125 11.047794 32 H 5.000560 5.242006 5.486606 5.394493 5.087169 33 H 4.300761 5.449138 6.348504 6.247001 5.236288 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395629 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837376 3.896541 2.686670 37 H 7.272514 8.466186 9.145164 8.792229 7.676633 38 H 8.983720 10.075550 10.557793 10.066853 9.009467 39 H 11.049085 12.032687 12.346983 11.765495 10.798835 40 H 9.907613 10.605637 10.431891 9.570220 8.831503 41 H 7.503998 8.289236 8.208426 7.354862 6.493244 42 H 4.066161 5.018121 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019100 2.506587 1.400873 27 C 7.218997 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216952 4.262233 2.791924 29 C 6.472039 5.549029 4.971951 3.755124 2.420680 30 C 5.105840 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842311 10.005825 11.351615 33 H 4.647158 5.271561 6.603279 7.213131 8.658102 34 H 3.873562 4.588301 6.223338 6.566671 7.935349 35 H 6.005841 7.061415 9.143263 8.881438 9.916277 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202558 4.841420 2.712798 2.746678 2.167458 39 H 8.153574 6.872705 5.057052 4.651567 3.403768 40 H 6.954632 6.192111 5.917925 4.623381 3.405000 41 H 4.477435 3.778541 4.072691 2.667574 2.149547 42 H 2.693317 3.888082 6.087808 5.899806 7.096053 43 H 2.770719 3.486269 5.205688 5.384648 6.699873 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487120 13.738615 13.958707 12.959218 11.629328 33 H 9.506998 10.858704 11.417693 10.729375 9.360742 34 H 8.931417 10.213098 10.598287 9.781512 8.437793 35 H 11.154269 12.180967 12.101132 10.975357 9.830820 36 H 6.252445 7.325325 7.314282 6.223410 4.923611 37 H 2.884834 4.218144 5.266989 5.308239 4.319974 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300035 9.451089 9.560138 8.541030 7.253103 43 H 7.708953 8.959690 9.316911 8.507560 7.182061 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836396 4.164470 0.000000 34 H 11.984574 5.223722 3.852470 0.000000 35 H 13.308250 6.126476 7.329370 4.260449 0.000000 36 H 8.632010 6.781995 5.425806 4.510810 5.821532 37 H 6.598424 10.681203 7.211784 6.970730 10.070353 38 H 4.576424 12.486611 9.235759 8.839551 11.427243 39 H 2.672291 14.623036 11.574806 11.020945 13.143157 40 H 2.674147 13.303370 11.360108 10.304232 11.102510 41 H 4.593617 10.882884 8.934943 7.896143 8.979063 42 H 10.883981 4.586867 3.829267 4.541591 6.136186 43 H 10.691774 5.131900 2.758223 4.519607 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607661 2.210947 0.000000 39 H 8.326284 4.658933 2.450558 0.000000 40 H 6.548042 6.333966 4.960918 4.306063 0.000000 41 H 4.115060 4.805248 4.303163 4.959302 2.478216 42 H 2.668476 7.061658 8.473475 10.384604 8.879136 43 H 3.314866 6.033465 7.671609 9.782001 9.039474 41 42 43 41 H 0.000000 42 H 6.513058 0.000000 43 H 6.669555 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167521 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475160136 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000056 -0.000032 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2297. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 968 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2297. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2710 2482. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000154 0.000000067 0.000000204 2 9 -0.000001515 -0.000000401 0.000000714 3 9 -0.000000512 -0.000000214 -0.000000449 4 8 -0.000000571 -0.000000207 -0.000000024 5 1 -0.000000567 -0.000000146 0.000000253 6 7 -0.000001515 -0.000000535 -0.000000735 7 7 -0.000001224 -0.000000486 -0.000000852 8 7 -0.000000954 -0.000000405 -0.000000680 9 7 0.000000546 0.000000178 -0.000000001 10 7 0.000002579 0.000000833 0.000000510 11 6 -0.000001521 -0.000000477 -0.000000851 12 6 -0.000001175 -0.000000396 -0.000000586 13 6 -0.000000643 -0.000000253 -0.000000606 14 6 -0.000000462 -0.000000116 -0.000000171 15 6 -0.000000743 -0.000000278 0.000000045 16 6 -0.000001044 -0.000000254 0.000000258 17 6 -0.000001304 -0.000000350 0.000000425 18 6 -0.000001206 -0.000000359 0.000000330 19 6 -0.000000982 -0.000000324 0.000000049 20 6 -0.000000791 -0.000000185 -0.000000131 21 6 -0.000000124 -0.000000077 -0.000000186 22 6 0.000000184 0.000000095 0.000000079 23 6 0.000000621 0.000000227 0.000000271 24 6 0.000000712 0.000000224 0.000000279 25 6 0.000001179 0.000000393 0.000000289 26 6 0.000001455 0.000000472 0.000000369 27 6 0.000001803 0.000000618 0.000000489 28 6 0.000001906 0.000000599 0.000000362 29 6 0.000001599 0.000000535 0.000000275 30 6 0.000001253 0.000000371 0.000000180 31 6 0.000002251 0.000000743 0.000000464 32 1 -0.000001788 -0.000000635 -0.000000929 33 1 -0.000001027 -0.000000356 -0.000000506 34 1 -0.000001088 -0.000000299 0.000000399 35 1 -0.000001435 -0.000000398 0.000000484 36 1 -0.000000055 -0.000000024 -0.000000233 37 1 0.000000780 0.000000259 0.000000427 38 1 0.000001386 0.000000444 0.000000451 39 1 0.000002016 0.000000667 0.000000568 40 1 0.000001689 0.000000530 0.000000201 41 1 0.000001036 0.000000332 0.000000091 42 1 -0.000000496 -0.000000227 -0.000000789 43 1 -0.000000409 -0.000000187 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002579 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000019 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= -7.28D-12 DEPred=-5.88D-12 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-6.38820047D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 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1.95706 0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 -0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 -0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 -0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 -0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 -0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 -0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 -0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 -0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00001 -0.00001 3.13751 D5 -2.86446 0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D11 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10797 -0.00000 0.00000 -0.00000 -0.00000 -3.10797 D14 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13258 0.00000 0.00000 0.00000 0.00000 -3.13258 D16 0.00642 0.00000 0.00000 0.00000 0.00000 0.00642 D17 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 D18 3.10576 0.00000 0.00000 0.00000 0.00000 3.10576 D19 -0.03724 0.00000 0.00000 0.00000 0.00000 -0.03724 D20 1.78166 0.00000 0.00000 -0.00000 -0.00000 1.78166 D21 -0.33354 -0.00000 0.00000 -0.00000 -0.00000 -0.33354 D22 -2.41290 0.00000 0.00000 -0.00000 -0.00000 -2.41290 D23 -1.31351 0.00000 0.00000 -0.00000 -0.00000 -1.31351 D24 2.85448 -0.00000 0.00000 -0.00000 -0.00000 2.85448 D25 0.77512 0.00000 0.00000 -0.00000 -0.00000 0.77512 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08017 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D82 -3.08177 0.00000 0.00000 0.00008 0.00008 -3.08169 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-9.240815D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200588 5.357297 7.722653 2 9 0 -0.349908 7.417971 1.469597 3 9 0 2.952309 10.149496 4.814118 4 8 0 2.729728 5.925649 5.047757 5 1 0 1.785117 5.732441 4.980041 6 7 0 5.158138 6.088268 1.631988 7 7 0 4.906024 8.150103 2.525593 8 7 0 4.745842 7.199210 3.471116 9 7 0 1.882670 7.727846 8.746253 10 7 0 -0.105219 9.146643 15.942554 11 6 0 5.151706 7.433650 1.444597 12 6 0 4.894485 5.980058 2.920984 13 6 0 4.414069 7.548994 4.828429 14 6 0 2.914213 7.317103 5.135080 15 6 0 2.014237 8.094536 4.123087 16 6 0 1.193727 7.391123 3.236044 17 6 0 0.433840 8.105597 2.322576 18 6 0 0.417243 9.501120 2.306400 19 6 0 1.256612 10.199073 3.160032 20 6 0 2.045128 9.486328 4.023919 21 6 0 2.562526 7.842269 6.470884 22 6 0 2.206043 7.121809 7.593363 23 6 0 1.769399 5.504774 9.340492 24 6 0 1.643075 6.851461 9.725530 25 6 0 1.270718 7.321068 11.068398 26 6 0 1.070150 6.427768 12.128697 27 6 0 0.716199 6.893109 13.384932 28 6 0 0.558543 8.268830 13.596122 29 6 0 0.758811 9.171479 12.542718 30 6 0 1.112012 8.695792 11.291378 31 6 0 0.192539 8.752918 14.890565 32 1 0 5.339645 7.900367 0.486935 33 1 0 4.803681 5.067482 3.491984 34 1 0 1.168349 6.308375 3.198585 35 1 0 -0.298562 9.996225 1.649599 36 1 0 2.576516 8.920321 6.595971 37 1 0 1.619079 4.621717 9.947159 38 1 0 1.191697 5.359525 11.987081 39 1 0 0.562646 6.197428 14.202357 40 1 0 0.636370 10.235962 12.710048 41 1 0 1.268317 9.385563 10.469731 42 1 0 4.668005 8.597177 4.970540 43 1 0 4.998695 6.932075 5.515111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060604 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799156 4.441009 4.571678 0.966543 0.000000 6 N 6.810112 5.668603 5.611168 4.194174 4.765852 7 N 6.490654 5.410727 3.612744 4.005717 4.648598 8 N 5.286448 5.479107 3.704672 2.858753 3.632377 9 N 2.601601 7.617752 4.740274 4.200511 4.263274 10 N 9.340378 14.577883 11.584312 11.709327 11.636444 11 C 7.241155 5.501694 4.854569 4.595955 5.169855 12 C 5.540843 5.628302 4.973954 3.035176 3.737539 13 C 4.252007 5.830472 2.983213 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525935 3.617725 2.362279 2.463943 2.523165 16 C 5.027910 2.346032 3.632017 2.790917 2.478405 17 C 6.311528 1.347095 4.089987 4.177307 3.810504 18 C 7.048928 2.372398 3.624307 5.064249 4.818960 19 C 6.719478 3.629464 2.369356 4.898543 4.852066 20 C 5.545602 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803031 2.867071 2.393048 2.697842 22 C 1.769251 6.642372 4.177080 2.860971 2.989477 23 C 1.680796 8.372740 6.592478 4.418930 4.366419 24 C 2.560246 8.511953 6.059133 4.890757 4.877709 25 C 3.989368 9.735132 7.067090 6.350120 6.313195 26 C 4.673010 10.798772 8.420026 7.290133 7.217890 27 C 6.051738 11.974443 9.437324 8.631267 8.551721 28 C 6.758030 12.190236 9.294655 9.125738 9.065021 29 C 6.313456 11.265792 8.093158 8.402046 8.371044 30 C 5.006629 10.011864 6.888748 7.019509 7.004819 31 C 8.181776 13.498101 10.540472 10.550434 10.482275 32 H 8.287129 5.793906 5.429776 5.613579 6.125567 33 H 4.975807 6.014510 5.567987 2.730963 3.430483 34 H 4.736799 2.554546 4.532843 2.450270 1.971215 35 H 8.040360 2.585040 4.539366 6.106358 5.797708 36 H 3.755778 6.091036 2.197064 3.374685 3.660617 37 H 2.414053 9.141389 7.660414 5.190175 5.092498 38 H 4.382146 10.827336 8.803123 7.130235 7.042004 39 H 6.736114 12.823637 10.462713 9.411526 9.314600 40 H 7.149983 11.630200 8.229019 9.037237 9.019664 41 H 4.964120 9.353742 5.950242 6.595797 6.614309 42 H 4.915190 6.231098 2.319002 3.301506 4.064215 43 H 3.896481 6.723826 3.876968 2.525772 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001854 6.929328 6.025303 0.000000 10 N 15.551492 14.356897 13.522650 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786718 14.303342 13 C 3.592297 2.430310 1.440389 4.667902 12.103728 14 C 4.337844 3.386831 2.477406 3.778010 11.369507 15 C 4.484953 3.304165 2.947599 4.639551 12.053997 16 C 4.470681 3.855119 3.565054 5.563310 12.892808 17 C 5.183196 4.477011 4.553465 6.595865 13.670339 18 C 5.880347 4.692808 5.039059 6.838397 13.650762 19 C 5.869885 4.233084 4.612014 6.140421 12.897870 20 C 5.192204 3.495025 3.581948 5.041735 12.115826 21 C 5.764429 4.599138 3.765501 2.377520 9.926268 22 C 6.732093 5.833488 4.842467 1.342015 8.896678 23 C 8.440679 7.954812 6.795579 2.303909 7.769468 24 C 8.856837 8.010768 6.990406 1.335829 6.853888 25 C 10.279964 9.321066 8.355239 2.435634 5.383617 26 C 11.269774 10.483319 9.437136 3.713667 4.829004 27 C 12.590087 11.707259 10.705861 4.855387 3.506362 28 C 13.001986 11.894171 11.008783 5.056403 2.591695 29 C 12.161592 10.889692 10.103476 4.214296 3.507998 30 C 10.792319 9.567199 8.752198 2.829929 4.828909 31 C 14.406506 13.246618 12.391545 6.454448 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433987 33 H 2.151099 3.232173 2.132615 6.573978 13.991196 34 H 4.291980 4.220793 3.696798 5.770768 13.118174 35 H 6.711782 5.591355 6.048738 7.763105 14.319488 36 H 6.271079 4.752665 4.175274 2.554825 9.726332 37 H 9.155205 8.850602 7.639322 3.340612 7.706680 38 H 11.112680 10.540555 9.409465 4.073003 5.627613 39 H 13.384493 12.610500 11.561238 5.818395 3.488867 40 H 12.663853 11.238500 10.557816 4.853410 3.490797 41 H 10.203361 8.824319 8.115043 2.468974 5.647608 42 H 4.204853 2.496857 2.051497 4.771775 11.977925 43 H 3.976944 3.229459 2.076827 4.558852 11.818875 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465218 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177893 3.769867 2.560141 1.561567 0.000000 16 C 4.344731 3.973157 3.596001 2.563570 1.398167 17 C 4.845680 4.977285 4.736173 3.831991 2.395750 18 C 5.237583 5.728986 5.113321 4.359612 2.798074 19 C 5.075632 5.575962 4.447022 3.867067 2.435271 20 C 4.529593 4.650723 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825064 5.510213 3.564088 2.565697 3.609128 23 C 8.803733 7.155567 5.615320 4.720235 5.829934 24 C 9.012396 7.591631 5.669793 4.785900 5.750684 25 C 10.377489 9.017225 6.990695 6.156732 7.027690 26 C 11.481328 9.980379 8.107580 7.287123 8.231599 27 C 12.749020 11.304244 9.344419 8.548163 9.429216 28 C 13.017458 11.747231 9.604982 8.834262 9.585813 29 C 12.061752 10.948367 8.689282 7.934581 8.580565 30 C 10.717799 9.578403 7.347682 6.561152 7.249822 31 C 14.391938 13.155529 10.978039 10.229299 10.940322 32 H 1.081787 3.132148 4.452946 5.275241 4.931292 33 H 3.148279 1.080315 2.845309 3.366103 4.164414 34 H 4.495537 3.750859 3.837998 2.795637 2.181880 35 H 6.026130 6.686835 6.188926 5.445016 3.883761 36 H 5.947978 5.246299 2.895055 2.195119 2.667065 37 H 9.627044 7.870229 6.525512 5.665560 6.792381 38 H 11.451097 9.812737 8.150076 7.331377 8.366556 39 H 13.614263 12.086416 10.224026 9.433931 10.358467 40 H 12.455987 11.492173 9.143890 8.431397 8.956569 41 H 10.017171 9.040473 6.715134 5.953654 6.519436 42 H 3.744334 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541374 4.670022 4.969602 4.268685 2.993037 22 C 4.481467 5.647100 6.067363 5.479543 4.284597 23 C 6.415138 7.602575 8.202289 7.778012 6.647913 24 C 6.527371 7.605185 7.972881 7.379811 6.293849 25 C 7.833045 8.820729 9.069379 8.415780 7.410314 26 C 8.945535 9.968953 10.312579 9.731107 8.717385 27 C 10.172314 11.132187 11.385296 10.759647 9.804050 28 C 10.416575 11.275417 11.357654 10.636028 9.763161 29 C 9.485410 10.280711 10.247319 9.451907 8.621119 30 C 8.160713 9.013749 9.047711 8.270402 7.369642 31 C 11.776448 12.586962 12.608390 11.867140 11.047805 32 H 5.000557 5.242005 5.486611 5.394502 5.087177 33 H 4.300765 5.449144 6.348511 6.247009 5.236293 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896540 2.686669 37 H 7.272523 8.466196 9.145172 8.792233 7.676635 38 H 8.983765 10.075610 10.557848 10.066887 9.009484 39 H 11.049126 12.032743 12.347037 11.765530 10.798853 40 H 9.907598 10.605614 10.431869 9.570207 8.831500 41 H 7.503971 8.289198 8.208389 7.354837 6.493234 42 H 4.066159 5.018119 5.097424 4.181101 2.926801 43 H 4.458997 5.692744 6.155121 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019871 4.726648 3.019098 2.506586 1.400873 27 C 7.218995 5.984497 4.403885 3.775190 2.420118 28 C 7.413968 6.329536 5.216950 4.262232 2.791923 29 C 6.472045 5.549031 4.971948 3.755124 2.420680 30 C 5.105845 4.165290 3.797461 2.476987 1.401704 31 C 8.794155 7.743635 6.621197 5.691853 4.221567 32 H 6.597227 7.805571 9.842306 10.005822 11.351613 33 H 4.647157 5.271556 6.603268 7.213121 8.658091 34 H 3.873564 4.588307 6.223348 6.566682 7.935362 35 H 6.005842 7.061419 9.143272 8.881450 9.916293 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202549 4.841415 2.712797 2.746676 2.167458 39 H 8.153570 6.872702 5.057050 4.651566 3.403768 40 H 6.954640 6.192115 5.917922 4.623381 3.405000 41 H 4.477445 3.778545 4.072688 2.667574 2.149547 42 H 2.693318 3.888080 6.087804 5.899801 7.096047 43 H 2.770717 3.486263 5.205677 5.384636 6.699859 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487104 13.738601 13.958706 12.959231 11.629341 33 H 9.506969 10.858676 11.417681 10.729379 9.360748 34 H 8.931450 10.213130 10.598302 9.781509 8.437786 35 H 11.154315 12.181014 12.101154 10.975349 9.830806 36 H 6.252441 7.325323 7.314285 6.223418 4.923620 37 H 2.884831 4.218139 5.266982 5.308232 4.319968 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145392 1.084122 42 H 8.300007 9.451064 9.560134 8.541048 7.253124 43 H 7.708911 8.959652 9.316898 8.507573 7.182079 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836384 4.164470 0.000000 34 H 11.984590 5.223715 3.852472 0.000000 35 H 13.308275 6.126483 7.329378 4.260448 0.000000 36 H 8.632014 6.781999 5.425806 4.510812 5.821532 37 H 6.598417 10.681198 7.211774 6.970740 10.070361 38 H 4.576425 12.486581 9.235713 8.839599 11.427309 39 H 2.672291 14.623014 11.574768 11.020989 13.143222 40 H 2.674147 13.303394 11.360123 10.304216 11.102482 41 H 4.593617 10.882910 8.934964 7.896116 8.979017 42 H 10.883977 4.586868 3.829267 4.541589 6.136185 43 H 10.691760 5.131900 2.758221 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607651 2.210949 0.000000 39 H 8.326279 4.658930 2.450559 0.000000 40 H 6.548055 6.333958 4.960919 4.306063 0.000000 41 H 4.115076 4.805241 4.303163 4.959302 2.478216 42 H 2.668478 7.061655 8.473426 10.384566 8.879172 43 H 3.314865 6.033456 7.671540 9.781946 9.039505 41 42 43 41 H 0.000000 42 H 6.513105 0.000000 43 H 6.669601 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167523 0.0585082 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6472646478 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000070 0.000039 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3198. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1918 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3198. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2448 2226. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000193 0.000000071 0.000000156 2 9 -0.000001548 -0.000000403 0.000000727 3 9 -0.000000522 -0.000000171 -0.000000419 4 8 -0.000000554 -0.000000130 -0.000000006 5 1 -0.000000620 -0.000000169 0.000000281 6 7 -0.000001521 -0.000000516 -0.000000690 7 7 -0.000001207 -0.000000403 -0.000000763 8 7 -0.000000998 -0.000000295 -0.000000711 9 7 0.000000483 0.000000145 0.000000153 10 7 0.000002569 0.000000827 0.000000484 11 6 -0.000001557 -0.000000634 -0.000000792 12 6 -0.000001145 -0.000000428 -0.000000671 13 6 -0.000000509 -0.000000219 -0.000000665 14 6 -0.000000558 -0.000000235 -0.000000217 15 6 -0.000000800 -0.000000199 -0.000000057 16 6 -0.000001025 -0.000000332 0.000000326 17 6 -0.000001231 -0.000000335 0.000000467 18 6 -0.000001288 -0.000000346 0.000000321 19 6 -0.000001000 -0.000000261 -0.000000005 20 6 -0.000000733 -0.000000329 -0.000000134 21 6 -0.000000109 -0.000000013 -0.000000064 22 6 0.000000172 0.000000009 -0.000000031 23 6 0.000000640 0.000000207 0.000000310 24 6 0.000000851 0.000000297 0.000000112 25 6 0.000001133 0.000000363 0.000000256 26 6 0.000001405 0.000000481 0.000000454 27 6 0.000001793 0.000000547 0.000000433 28 6 0.000001879 0.000000622 0.000000417 29 6 0.000001651 0.000000507 0.000000226 30 6 0.000001265 0.000000439 0.000000221 31 6 0.000002280 0.000000737 0.000000473 32 1 -0.000001800 -0.000000627 -0.000000903 33 1 -0.000001017 -0.000000370 -0.000000546 34 1 -0.000001055 -0.000000284 0.000000377 35 1 -0.000001383 -0.000000376 0.000000487 36 1 -0.000000053 -0.000000051 -0.000000225 37 1 0.000000771 0.000000295 0.000000380 38 1 0.000001342 0.000000481 0.000000481 39 1 0.000002000 0.000000666 0.000000571 40 1 0.000001702 0.000000546 0.000000206 41 1 0.000001056 0.000000322 0.000000107 42 1 -0.000000547 -0.000000235 -0.000000788 43 1 -0.000000407 -0.000000199 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002569 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000026 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= 2.55D-11 DEPred=-9.24D-12 R=-2.76D+00 Trust test=-2.76D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.22914532D-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: 0.41339 0.58661 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 0.00000 2.54564 R4 2.59601 0.00000 -0.00000 0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.65761 -0.00000 -0.00000 0.00000 -0.00000 2.65761 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 -0.00000 0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 -0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 -0.00000 0.00000 2.54312 R12 2.72194 -0.00000 -0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 -0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 -0.00000 0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 -0.00000 -0.00000 0.00000 -0.00000 2.05569 R20 2.06483 0.00000 -0.00000 0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 0.00000 2.95093 R22 2.79261 0.00000 -0.00000 0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 -0.00000 0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 -0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 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0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.219067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200607 5.357296 7.722658 2 9 0 -0.349917 7.417950 1.469610 3 9 0 2.952301 10.149495 4.814115 4 8 0 2.729742 5.925648 5.047759 5 1 0 1.785131 5.732435 4.980047 6 7 0 5.158139 6.088282 1.631981 7 7 0 4.906018 8.150115 2.525588 8 7 0 4.745843 7.199221 3.471111 9 7 0 1.882675 7.727844 8.746253 10 7 0 -0.105231 9.146649 15.942548 11 6 0 5.151700 7.433664 1.444591 12 6 0 4.894490 5.980069 2.920977 13 6 0 4.414073 7.549001 4.828426 14 6 0 2.914219 7.317102 5.135081 15 6 0 2.014236 8.094530 4.123090 16 6 0 1.193725 7.391112 3.236051 17 6 0 0.433832 8.105581 2.322585 18 6 0 0.417229 9.501104 2.306407 19 6 0 1.256598 10.199062 3.160035 20 6 0 2.045121 9.486322 4.023920 21 6 0 2.562532 7.842268 6.470885 22 6 0 2.206053 7.121808 7.593365 23 6 0 1.769414 5.504773 9.340495 24 6 0 1.643082 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070102 6.427766 12.128686 27 6 0 0.716148 6.893109 13.384919 28 6 0 0.558537 8.268833 13.596118 29 6 0 0.758856 9.171484 12.542726 30 6 0 1.112059 8.695795 11.291388 31 6 0 0.192530 8.752923 14.890560 32 1 0 5.339634 7.900383 0.486929 33 1 0 4.803692 5.067492 3.491976 34 1 0 1.168352 6.308364 3.198594 35 1 0 -0.298580 9.996205 1.649607 36 1 0 2.576518 8.920320 6.595971 37 1 0 1.619100 4.621715 9.947163 38 1 0 1.191610 5.359519 11.987062 39 1 0 0.562555 6.197425 14.202335 40 1 0 0.636450 10.235970 12.710063 41 1 0 1.268403 9.385568 10.469749 42 1 0 4.668003 8.597186 4.970536 43 1 0 4.998704 6.932086 5.515106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060600 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441009 4.571678 0.966543 0.000000 6 N 6.810116 5.668603 5.611164 4.194175 4.765853 7 N 6.490656 5.410731 3.612740 4.005719 4.648600 8 N 5.286451 5.479108 3.704669 2.858754 3.632378 9 N 2.601601 7.617745 4.740274 4.200511 4.263272 10 N 9.340379 14.577867 11.584309 11.709327 11.636441 11 C 7.241158 5.501696 4.854564 4.595956 5.169856 12 C 5.540847 5.628301 4.973950 3.035177 3.737540 13 C 4.252010 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617725 2.362279 2.463943 2.523165 16 C 5.027907 2.346032 3.632018 2.790917 2.478405 17 C 6.311525 1.347095 4.089987 4.177306 3.810504 18 C 7.048925 2.372398 3.624307 5.064249 4.818960 19 C 6.719477 3.629464 2.369356 4.898543 4.852067 20 C 5.545601 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803030 2.867072 2.393048 2.697841 22 C 1.769251 6.642368 4.177081 2.860971 2.989476 23 C 1.680796 8.372732 6.592479 4.418930 4.366415 24 C 2.560246 8.511944 6.059133 4.890757 4.877706 25 C 3.989369 9.735120 7.067090 6.350120 6.313191 26 C 4.673011 10.798741 8.420029 7.290133 7.217880 27 C 6.051739 11.974412 9.437325 8.631267 8.551711 28 C 6.758031 12.190221 9.294653 9.125738 9.065017 29 C 6.313457 11.265796 8.093153 8.402046 8.371046 30 C 5.006630 10.011872 6.888744 7.019509 7.004823 31 C 8.181778 13.498085 10.540469 10.550434 10.482271 32 H 8.287132 5.793909 5.429770 5.613581 6.125569 33 H 4.975812 6.014507 5.567985 2.730963 3.430483 34 H 4.736795 2.554546 4.532843 2.450270 1.971214 35 H 8.040358 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091035 2.197065 3.374685 3.660617 37 H 2.414053 9.141381 7.660414 5.190175 5.092495 38 H 4.382148 10.827291 8.803128 7.130236 7.041987 39 H 6.736116 12.823595 10.462715 9.411526 9.314586 40 H 7.149983 11.630217 8.229012 9.037237 9.019670 41 H 4.964121 9.353768 5.950235 6.595797 6.614320 42 H 4.915192 6.231100 2.319001 3.301506 4.064215 43 H 3.896485 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025305 0.000000 10 N 15.551495 14.356897 13.522653 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786721 14.303347 13 C 3.592297 2.430310 1.440389 4.667905 12.103731 14 C 4.337844 3.386832 2.477406 3.778010 11.369506 15 C 4.484951 3.304165 2.947598 4.639549 12.053991 16 C 4.470680 3.855122 3.565055 5.563305 12.892798 17 C 5.183194 4.477013 4.553465 6.595859 13.670326 18 C 5.880343 4.692807 5.039058 6.838392 13.650749 19 C 5.869879 4.233081 4.612011 6.140418 12.897860 20 C 5.192199 3.495022 3.581945 5.041733 12.115820 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833489 4.842469 1.342015 8.896677 23 C 8.440683 7.954815 6.795583 2.303909 7.769469 24 C 8.856841 8.010770 6.990410 1.335829 6.853888 25 C 10.279968 9.321068 8.355243 2.435633 5.383617 26 C 11.269788 10.483331 9.437151 3.713668 4.829004 27 C 12.590099 11.707269 10.705874 4.855388 3.506362 28 C 13.001990 11.894172 11.008786 5.056402 2.591694 29 C 12.161587 10.889683 10.103469 4.214294 3.507998 30 C 10.792313 9.567190 8.752191 2.829927 4.828909 31 C 14.406510 13.246618 12.391549 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573982 13.991204 34 H 4.291982 4.220797 3.696800 5.770763 13.118164 35 H 6.711777 5.591354 6.048736 7.763100 14.319472 36 H 6.271077 4.752663 4.175273 2.554825 9.726330 37 H 9.155210 8.850605 7.639326 3.340612 7.706684 38 H 11.112702 10.540576 9.409489 4.073006 5.627612 39 H 13.384510 12.610515 11.561257 5.818396 3.488867 40 H 12.663843 11.238485 10.557803 4.853407 3.490798 41 H 10.203348 8.824301 8.115026 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771776 11.977927 43 H 3.976944 3.229458 2.076828 4.558857 11.818883 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344733 3.973156 3.596001 2.563570 1.398167 17 C 4.845680 4.977283 4.736174 3.831991 2.395750 18 C 5.237580 5.728983 5.113320 4.359612 2.798074 19 C 5.075627 5.575958 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492365 1.477787 2.424131 22 C 6.825065 5.510215 3.564090 2.565697 3.609127 23 C 8.803737 7.155572 5.615324 4.720236 5.829932 24 C 9.012398 7.591635 5.669797 4.785901 5.750681 25 C 10.377492 9.017230 6.990699 6.156732 7.027686 26 C 11.481339 9.980394 8.107596 7.287125 8.231589 27 C 12.749029 11.304258 9.344433 8.548164 9.429206 28 C 13.017460 11.747236 9.604986 8.834262 9.585808 29 C 12.061745 10.948363 8.689275 7.934578 8.580565 30 C 10.717792 9.578398 7.347673 6.561149 7.249823 31 C 14.391939 13.155534 10.978042 10.229299 10.940316 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495540 3.750860 3.837999 2.795637 2.181880 35 H 6.026127 6.686831 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627047 7.870234 6.525515 5.665560 6.792378 38 H 11.451117 9.812762 8.150103 7.331381 8.366544 39 H 13.614278 12.086436 10.224047 9.433933 10.358455 40 H 12.455973 11.492163 9.143875 8.431392 8.956572 41 H 10.017155 9.040458 6.715114 5.953650 6.519443 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670021 4.969602 4.268685 2.993037 22 C 4.481463 5.647097 6.067361 5.479542 4.284597 23 C 6.415132 7.602569 8.202284 7.778009 6.647911 24 C 6.527365 7.605177 7.972875 7.379807 6.293847 25 C 7.833038 8.820719 9.069371 8.415774 7.410310 26 C 8.945516 9.968928 10.312556 9.731092 8.717377 27 C 10.172296 11.132162 11.385272 10.759632 9.804042 28 C 10.416566 11.275405 11.357643 10.636020 9.763155 29 C 9.485412 10.280714 10.247321 9.451908 8.621118 30 C 8.160717 9.013755 9.047718 8.270405 7.369642 31 C 11.776438 12.586949 12.608378 11.867131 11.047798 32 H 5.000559 5.242006 5.486608 5.394497 5.087172 33 H 4.300763 5.449141 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686669 37 H 7.272518 8.466190 9.145167 8.792230 7.676633 38 H 8.983738 10.075575 10.557816 10.066867 9.009474 39 H 11.049102 12.032710 12.347005 11.765509 10.798842 40 H 9.907607 10.605627 10.431882 9.570214 8.831502 41 H 7.503987 8.289220 8.208411 7.354851 6.493240 42 H 4.066160 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470535 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805571 9.842309 10.005824 11.351614 33 H 4.647157 5.271559 6.603274 7.213127 8.658097 34 H 3.873563 4.588303 6.223342 6.566676 7.935355 35 H 6.005841 7.061417 9.143266 8.881443 9.916283 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202554 4.841418 2.712798 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477439 3.778543 4.072690 2.667574 2.149547 42 H 2.693317 3.888081 6.087806 5.899804 7.096050 43 H 2.770718 3.486267 5.205683 5.384643 6.699867 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487114 13.738609 13.958707 12.959224 11.629333 33 H 9.506986 10.858693 11.417688 10.729377 9.360745 34 H 8.931430 10.213111 10.598293 9.781511 8.437790 35 H 11.154288 12.180986 12.101140 10.975353 9.830814 36 H 6.252443 7.325324 7.314283 6.223413 4.923615 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300023 9.451079 9.560136 8.541037 7.253112 43 H 7.708936 8.959675 9.316906 8.507565 7.182068 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836391 4.164470 0.000000 34 H 11.984581 5.223719 3.852471 0.000000 35 H 13.308260 6.126479 7.329373 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821532 37 H 6.598421 10.681201 7.211780 6.970734 10.070356 38 H 4.576424 12.486599 9.235740 8.839571 11.427270 39 H 2.672291 14.623027 11.574791 11.020963 13.143183 40 H 2.674147 13.303380 11.360114 10.304225 11.102498 41 H 4.593617 10.882895 8.934952 7.896131 8.979043 42 H 10.883979 4.586868 3.829267 4.541590 6.136186 43 H 10.691768 5.131900 2.758222 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607657 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548047 6.333962 4.960918 4.306063 0.000000 41 H 4.115067 4.805245 4.303163 4.959302 2.478216 42 H 2.668477 7.061656 8.473455 10.384589 8.879151 43 H 3.314865 6.033462 7.671580 9.781978 9.039487 41 42 43 41 H 0.000000 42 H 6.513078 0.000000 43 H 6.669574 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474120238 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000041 -0.000023 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3195 994. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000173 0.000000068 0.000000169 2 9 -0.000001531 -0.000000401 0.000000719 3 9 -0.000000539 -0.000000214 -0.000000455 4 8 -0.000000568 -0.000000176 -0.000000018 5 1 -0.000000585 -0.000000153 0.000000266 6 7 -0.000001519 -0.000000542 -0.000000700 7 7 -0.000001214 -0.000000435 -0.000000824 8 7 -0.000000972 -0.000000375 -0.000000696 9 7 0.000000521 0.000000167 0.000000066 10 7 0.000002572 0.000000836 0.000000514 11 6 -0.000001538 -0.000000531 -0.000000822 12 6 -0.000001161 -0.000000417 -0.000000628 13 6 -0.000000587 -0.000000233 -0.000000619 14 6 -0.000000502 -0.000000181 -0.000000179 15 6 -0.000000771 -0.000000211 -0.000000005 16 6 -0.000001040 -0.000000292 0.000000284 17 6 -0.000001275 -0.000000361 0.000000440 18 6 -0.000001240 -0.000000341 0.000000325 19 6 -0.000000968 -0.000000321 0.000000050 20 6 -0.000000751 -0.000000221 -0.000000125 21 6 -0.000000116 -0.000000045 -0.000000134 22 6 0.000000182 0.000000062 0.000000017 23 6 0.000000625 0.000000219 0.000000299 24 6 0.000000769 0.000000254 0.000000219 25 6 0.000001160 0.000000376 0.000000275 26 6 0.000001439 0.000000477 0.000000407 27 6 0.000001803 0.000000607 0.000000470 28 6 0.000001891 0.000000625 0.000000395 29 6 0.000001611 0.000000508 0.000000272 30 6 0.000001249 0.000000404 0.000000209 31 6 0.000002277 0.000000721 0.000000418 32 1 -0.000001793 -0.000000631 -0.000000920 33 1 -0.000001023 -0.000000354 -0.000000528 34 1 -0.000001073 -0.000000295 0.000000389 35 1 -0.000001418 -0.000000386 0.000000480 36 1 -0.000000054 -0.000000040 -0.000000230 37 1 0.000000775 0.000000271 0.000000409 38 1 0.000001372 0.000000459 0.000000464 39 1 0.000002015 0.000000665 0.000000568 40 1 0.000001692 0.000000530 0.000000198 41 1 0.000001041 0.000000329 0.000000093 42 1 -0.000000518 -0.000000230 -0.000000790 43 1 -0.000000409 -0.000000190 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002572 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000008 Search for a local minimum. Step number 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= 3.64D-12 DEPred=-1.22D-11 R=-2.98D-01 Trust test=-2.98D-01 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.30141736D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 -0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 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2.25318 A8 1.95705 0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 -0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 -0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 -0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 -0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 -0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 -0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 -0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 -0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00000 -0.00000 3.13751 D5 -2.86446 0.00000 0.00000 -0.00000 -0.00000 -2.86446 D6 -0.76025 -0.00000 0.00000 -0.00000 -0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 0.00000 0.00000 -0.00000 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D27 -3.08017 0.00000 0.00000 0.00000 0.00000 -3.08017 D28 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D29 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D30 1.14861 -0.00000 0.00000 -0.00000 -0.00000 1.14861 D31 -0.97064 -0.00000 0.00000 -0.00000 -0.00000 -0.97064 D32 -3.01505 -0.00000 0.00000 -0.00000 -0.00000 -3.01505 D33 -3.04476 0.00000 0.00000 -0.00000 -0.00000 -3.04476 D34 1.11917 -0.00000 0.00000 -0.00000 -0.00000 1.11917 D35 -0.92523 -0.00000 0.00000 -0.00000 -0.00000 -0.92524 D36 -0.95396 0.00000 0.00000 -0.00000 -0.00000 -0.95396 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16557 0.00000 0.00000 -0.00000 -0.00000 1.16557 D39 -0.04179 0.00000 0.00000 -0.00000 -0.00000 -0.04179 D40 -3.12766 0.00000 0.00000 -0.00000 -0.00000 -3.12766 D41 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17969 -0.00000 0.00000 -0.00000 -0.00000 -2.17969 D44 1.01763 0.00000 0.00000 -0.00000 -0.00000 1.01763 D45 0.10065 0.00000 0.00000 0.00000 0.00000 0.10066 D46 -3.03392 0.00000 0.00000 0.00000 0.00000 -3.03392 D47 -1.94677 0.00000 0.00000 0.00000 0.00000 -1.94676 D48 1.20185 0.00000 0.00000 0.00000 0.00000 1.20185 D49 2.23870 0.00000 0.00000 0.00000 0.00000 2.23870 D50 -0.89587 0.00000 0.00000 0.00000 0.00000 -0.89587 D51 -3.10981 0.00000 0.00000 0.00000 0.00000 -3.10981 D52 -0.02704 0.00000 0.00000 0.00000 0.00000 -0.02704 D53 -0.02174 0.00000 0.00000 -0.00000 -0.00000 -0.02174 D54 3.06102 -0.00000 0.00000 -0.00000 -0.00000 3.06102 D55 0.05271 -0.00000 0.00000 0.00000 0.00000 0.05271 D56 -3.12603 -0.00000 0.00000 -0.00000 -0.00000 -3.12603 D57 -3.03418 0.00000 0.00000 0.00000 0.00000 -3.03418 D58 0.07026 -0.00000 0.00000 0.00000 0.00000 0.07026 D59 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D60 -0.05385 0.00000 0.00000 0.00000 0.00000 -0.05385 D61 0.05274 0.00000 0.00000 -0.00000 -0.00000 0.05274 D62 -3.13896 0.00000 0.00000 -0.00000 -0.00000 -3.13896 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08437 -0.00000 0.00000 -0.00000 -0.00000 0.08437 D66 -3.00578 -0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 -0.00000 0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 0.00000 0.00000 -0.00000 -0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00000 -0.00000 0.08269 D72 -3.11815 0.00000 0.00000 -0.00000 -0.00000 -3.11816 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 -0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13212 0.00000 0.00000 0.00000 0.00000 -3.13212 D78 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D79 -3.09282 0.00000 0.00000 0.00004 0.00004 -3.09278 D80 0.04958 0.00000 0.00000 0.00003 0.00003 0.04962 D81 0.05905 0.00000 0.00000 0.00004 0.00004 0.05908 D82 -3.08173 0.00000 0.00000 0.00004 0.00004 -3.08170 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.139279D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200592 5.357297 7.722654 2 9 0 -0.349908 7.417967 1.469597 3 9 0 2.952307 10.149496 4.814118 4 8 0 2.729729 5.925649 5.047757 5 1 0 1.785118 5.732440 4.980043 6 7 0 5.158138 6.088270 1.631987 7 7 0 4.906023 8.150105 2.525593 8 7 0 4.745842 7.199212 3.471116 9 7 0 1.882670 7.727845 8.746253 10 7 0 -0.105220 9.146644 15.942554 11 6 0 5.151705 7.433652 1.444597 12 6 0 4.894485 5.980060 2.920983 13 6 0 4.414069 7.548995 4.828429 14 6 0 2.914213 7.317103 5.135080 15 6 0 2.014236 8.094535 4.123086 16 6 0 1.193727 7.391121 3.236044 17 6 0 0.433840 8.105594 2.322575 18 6 0 0.417242 9.501117 2.306399 19 6 0 1.256610 10.199071 3.160031 20 6 0 2.045127 9.486327 4.023918 21 6 0 2.562526 7.842269 6.470884 22 6 0 2.206044 7.121809 7.593364 23 6 0 1.769403 5.504774 9.340493 24 6 0 1.643077 6.851461 9.725530 25 6 0 1.270718 7.321067 11.068398 26 6 0 1.070142 6.427768 12.128696 27 6 0 0.716191 6.893109 13.384930 28 6 0 0.558542 8.268830 13.596121 29 6 0 0.758819 9.171480 12.542720 30 6 0 1.112020 8.695792 11.291380 31 6 0 0.192538 8.752919 14.890565 32 1 0 5.339643 7.900370 0.486935 33 1 0 4.803682 5.067484 3.491982 34 1 0 1.168350 6.308373 3.198586 35 1 0 -0.298563 9.996221 1.649597 36 1 0 2.576514 8.920321 6.595971 37 1 0 1.619085 4.621717 9.947160 38 1 0 1.191683 5.359523 11.987078 39 1 0 0.562631 6.197428 14.202354 40 1 0 0.636384 10.235963 12.710051 41 1 0 1.268332 9.385564 10.469734 42 1 0 4.668004 8.597178 4.970540 43 1 0 4.998695 6.932077 5.515111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060605 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799155 4.441010 4.571678 0.966543 0.000000 6 N 6.810112 5.668601 5.611167 4.194175 4.765853 7 N 6.490654 5.410727 3.612744 4.005718 4.648600 8 N 5.286447 5.479106 3.704672 2.858753 3.632377 9 N 2.601601 7.617753 4.740274 4.200511 4.263273 10 N 9.340378 14.577883 11.584311 11.709327 11.636443 11 C 7.241155 5.501692 4.854568 4.595955 5.169856 12 C 5.540843 5.628300 4.973953 3.035176 3.737540 13 C 4.252006 5.830472 2.983213 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525935 3.617725 2.362279 2.463943 2.523165 16 C 5.027911 2.346032 3.632018 2.790917 2.478406 17 C 6.311530 1.347095 4.089987 4.177306 3.810505 18 C 7.048929 2.372398 3.624307 5.064249 4.818960 19 C 6.719479 3.629464 2.369356 4.898543 4.852067 20 C 5.545602 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803032 2.867071 2.393048 2.697841 22 C 1.769251 6.642373 4.177080 2.860971 2.989477 23 C 1.680796 8.372741 6.592478 4.418930 4.366418 24 C 2.560246 8.511954 6.059133 4.890757 4.877708 25 C 3.989368 9.735133 7.067090 6.350120 6.313194 26 C 4.673010 10.798770 8.420027 7.290133 7.217888 27 C 6.051738 11.974440 9.437324 8.631267 8.551719 28 C 6.758030 12.190236 9.294654 9.125737 9.065019 29 C 6.313456 11.265795 8.093157 8.402046 8.371044 30 C 5.006629 10.011868 6.888747 7.019509 7.004819 31 C 8.181777 13.498101 10.540471 10.550434 10.482273 32 H 8.287129 5.793905 5.429775 5.613580 6.125569 33 H 4.975807 6.014508 5.567987 2.730963 3.430484 34 H 4.736799 2.554547 4.532843 2.450269 1.971216 35 H 8.040362 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091036 2.197064 3.374685 3.660617 37 H 2.414053 9.141391 7.660414 5.190175 5.092497 38 H 4.382147 10.827331 8.803124 7.130235 7.042001 39 H 6.736115 12.823633 10.462713 9.411526 9.314597 40 H 7.149983 11.630206 8.229018 9.037237 9.019664 41 H 4.964120 9.353749 5.950240 6.595796 6.614310 42 H 4.915189 6.231098 2.319002 3.301506 4.064215 43 H 3.896480 6.723826 3.876968 2.525772 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001854 6.929327 6.025303 0.000000 10 N 15.551492 14.356897 13.522649 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005455 15.516454 12 C 1.320126 2.205802 1.345761 6.786719 14.303342 13 C 3.592297 2.430310 1.440389 4.667902 12.103727 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484952 3.304165 2.947598 4.639552 12.053997 16 C 4.470679 3.855119 3.565054 5.563311 12.892808 17 C 5.183194 4.477010 4.553464 6.595865 13.670339 18 C 5.880344 4.692806 5.039058 6.838398 13.650763 19 C 5.869882 4.233082 4.612013 6.140422 12.897871 20 C 5.192202 3.495024 3.581947 5.041735 12.115826 21 C 5.764429 4.599137 3.765501 2.377520 9.926268 22 C 6.732093 5.833488 4.842467 1.342015 8.896678 23 C 8.440679 7.954812 6.795579 2.303909 7.769468 24 C 8.856837 8.010768 6.990406 1.335829 6.853888 25 C 10.279965 9.321066 8.355239 2.435634 5.383617 26 C 11.269776 10.483321 9.437138 3.713667 4.829004 27 C 12.590089 11.707260 10.705863 4.855387 3.506362 28 C 13.001986 11.894170 11.008783 5.056402 2.591694 29 C 12.161590 10.889690 10.103474 4.214295 3.507998 30 C 10.792317 9.567197 8.752196 2.829928 4.828909 31 C 14.406506 13.246617 12.391545 6.454448 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573978 13.991197 34 H 4.291979 4.220793 3.696798 5.770768 13.118174 35 H 6.711779 5.591353 6.048736 7.763107 14.319489 36 H 6.271078 4.752665 4.175274 2.554825 9.726332 37 H 9.155205 8.850602 7.639322 3.340612 7.706681 38 H 11.112684 10.540558 9.409469 4.073004 5.627613 39 H 13.384496 12.610502 11.561241 5.818395 3.488867 40 H 12.663851 11.238497 10.557813 4.853409 3.490797 41 H 10.203358 8.824315 8.115040 2.468974 5.647608 42 H 4.204853 2.496857 2.051497 4.771774 11.977924 43 H 3.976944 3.229458 2.076828 4.558852 11.818875 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177892 3.769866 2.560141 1.561567 0.000000 16 C 4.344731 3.973156 3.596000 2.563569 1.398167 17 C 4.845679 4.977283 4.736173 3.831991 2.395750 18 C 5.237581 5.728984 5.113320 4.359612 2.798074 19 C 5.075630 5.575960 4.447021 3.867067 2.435270 20 C 4.529591 4.650722 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825064 5.510213 3.564088 2.565697 3.609129 23 C 8.803733 7.155567 5.615320 4.720235 5.829935 24 C 9.012396 7.591631 5.669793 4.785900 5.750684 25 C 10.377489 9.017225 6.990695 6.156732 7.027690 26 C 11.481329 9.980381 8.107582 7.287123 8.231598 27 C 12.749021 11.304246 9.344421 8.548163 9.429215 28 C 13.017458 11.747231 9.604982 8.834262 9.585813 29 C 12.061750 10.948366 8.689280 7.934580 8.580566 30 C 10.717798 9.578402 7.347680 6.561151 7.249823 31 C 14.391937 13.155529 10.978039 10.229299 10.940322 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845309 3.366103 4.164413 34 H 4.495536 3.750858 3.837998 2.795637 2.181880 35 H 6.026127 6.686832 6.188925 5.445016 3.883761 36 H 5.947978 5.246299 2.895055 2.195119 2.667065 37 H 9.627043 7.870229 6.525511 5.665560 6.792381 38 H 11.451100 9.812741 8.150080 7.331378 8.366555 39 H 13.614265 12.086419 10.224029 9.433931 10.358466 40 H 12.455984 11.492171 9.143887 8.431396 8.956570 41 H 10.017168 9.040470 6.715130 5.953653 6.519438 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541375 4.670022 4.969603 4.268686 2.993037 22 C 4.481467 5.647101 6.067365 5.479544 4.284598 23 C 6.415138 7.602576 8.202291 7.778013 6.647914 24 C 6.527372 7.605186 7.972883 7.379812 6.293850 25 C 7.833046 8.820729 9.069381 8.415781 7.410314 26 C 8.945534 9.968951 10.312578 9.731107 8.717385 27 C 10.172313 11.132185 11.385294 10.759647 9.804050 28 C 10.416575 11.275418 11.357655 10.636029 9.763161 29 C 9.485412 10.280714 10.247322 9.451909 8.621120 30 C 8.160716 9.013752 9.047715 8.270404 7.369643 31 C 11.776448 12.586962 12.608391 11.867141 11.047805 32 H 5.000556 5.242004 5.486609 5.394500 5.087175 33 H 4.300764 5.449142 6.348509 6.247007 5.236292 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942038 4.849406 4.837376 3.896541 2.686669 37 H 7.272524 8.466197 9.145173 8.792234 7.676636 38 H 8.983762 10.075606 10.557845 10.066886 9.009483 39 H 11.049124 12.032740 12.347034 11.765528 10.798852 40 H 9.907601 10.605619 10.431874 9.570210 8.831501 41 H 7.503975 8.289204 8.208395 7.354841 6.493236 42 H 4.066159 5.018119 5.097423 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019872 4.726648 3.019099 2.506586 1.400873 27 C 7.218995 5.984497 4.403885 3.775190 2.420118 28 C 7.413968 6.329536 5.216950 4.262233 2.791923 29 C 6.472044 5.549031 4.971948 3.755124 2.420680 30 C 5.105845 4.165289 3.797461 2.476987 1.401704 31 C 8.794155 7.743634 6.621197 5.691853 4.221567 32 H 6.597227 7.805571 9.842306 10.005822 11.351613 33 H 4.647157 5.271556 6.603268 7.213121 8.658091 34 H 3.873564 4.588307 6.223348 6.566683 7.935362 35 H 6.005843 7.061421 9.143274 8.881451 9.916295 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202550 4.841416 2.712798 2.746676 2.167458 39 H 8.153570 6.872703 5.057051 4.651567 3.403768 40 H 6.954639 6.192114 5.917922 4.623381 3.405000 41 H 4.477444 3.778545 4.072688 2.667574 2.149547 42 H 2.693317 3.888080 6.087803 5.899801 7.096047 43 H 2.770717 3.486263 5.205676 5.384636 6.699860 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487105 13.738602 13.958706 12.959229 11.629339 33 H 9.506971 10.858679 11.417682 10.729378 9.360747 34 H 8.931448 10.213128 10.598302 9.781510 8.437788 35 H 11.154314 12.181013 12.101155 10.975353 9.830811 36 H 6.252441 7.325323 7.314285 6.223417 4.923619 37 H 2.884832 4.218140 5.266983 5.308233 4.319969 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300009 9.451066 9.560133 8.541045 7.253121 43 H 7.708914 8.959655 9.316898 8.507571 7.182076 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836384 4.164470 0.000000 34 H 11.984590 5.223715 3.852470 0.000000 35 H 13.308276 6.126479 7.329375 4.260448 0.000000 36 H 8.632014 6.781999 5.425806 4.510812 5.821533 37 H 6.598418 10.681198 7.211774 6.970741 10.070363 38 H 4.576424 12.486584 9.235717 8.839596 11.427305 39 H 2.672291 14.623016 11.574772 11.020986 13.143219 40 H 2.674147 13.303391 11.360121 10.304219 11.102488 41 H 4.593617 10.882907 8.934962 7.896120 8.979025 42 H 10.883977 4.586868 3.829267 4.541589 6.136185 43 H 10.691761 5.131900 2.758222 4.519606 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607652 2.210949 0.000000 39 H 8.326280 4.658931 2.450559 0.000000 40 H 6.548053 6.333959 4.960919 4.306063 0.000000 41 H 4.115074 4.805242 4.303163 4.959302 2.478216 42 H 2.668478 7.061653 8.473430 10.384569 8.879167 43 H 3.314865 6.033455 7.671546 9.781951 9.039501 41 42 43 41 H 0.000000 42 H 6.513099 0.000000 43 H 6.669595 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167524 0.0585082 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6472982506 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000034 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2125. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2917 927. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2125. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2998 2915. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000179 0.000000071 0.000000175 2 9 -0.000001541 -0.000000404 0.000000723 3 9 -0.000000514 -0.000000178 -0.000000424 4 8 -0.000000559 -0.000000152 -0.000000009 5 1 -0.000000607 -0.000000165 0.000000273 6 7 -0.000001519 -0.000000515 -0.000000716 7 7 -0.000001213 -0.000000439 -0.000000785 8 7 -0.000000986 -0.000000319 -0.000000691 9 7 0.000000503 0.000000160 0.000000102 10 7 0.000002572 0.000000828 0.000000489 11 6 -0.000001544 -0.000000598 -0.000000813 12 6 -0.000001154 -0.000000407 -0.000000650 13 6 -0.000000545 -0.000000230 -0.000000650 14 6 -0.000000532 -0.000000190 -0.000000212 15 6 -0.000000786 -0.000000236 -0.000000028 16 6 -0.000001026 -0.000000309 0.000000314 17 6 -0.000001247 -0.000000329 0.000000453 18 6 -0.000001265 -0.000000349 0.000000326 19 6 -0.000001007 -0.000000275 -0.000000001 20 6 -0.000000752 -0.000000294 -0.000000134 21 6 -0.000000110 -0.000000029 -0.000000100 22 6 0.000000175 0.000000027 0.000000010 23 6 0.000000635 0.000000209 0.000000293 24 6 0.000000805 0.000000272 0.000000157 25 6 0.000001150 0.000000373 0.000000264 26 6 0.000001419 0.000000475 0.000000433 27 6 0.000001792 0.000000567 0.000000450 28 6 0.000001885 0.000000614 0.000000412 29 6 0.000001639 0.000000515 0.000000240 30 6 0.000001264 0.000000426 0.000000205 31 6 0.000002273 0.000000739 0.000000470 32 1 -0.000001797 -0.000000630 -0.000000909 33 1 -0.000001020 -0.000000370 -0.000000532 34 1 -0.000001065 -0.000000285 0.000000383 35 1 -0.000001395 -0.000000384 0.000000491 36 1 -0.000000054 -0.000000044 -0.000000227 37 1 0.000000775 0.000000283 0.000000396 38 1 0.000001353 0.000000468 0.000000471 39 1 0.000002004 0.000000666 0.000000567 40 1 0.000001699 0.000000544 0.000000204 41 1 0.000001051 0.000000324 0.000000104 42 1 -0.000000532 -0.000000233 -0.000000787 43 1 -0.000000407 -0.000000195 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002572 RMS 0.000000790 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 0.000000015 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= 6.82D-12 DEPred=-2.14D-12 R=-3.19D+00 Trust test=-3.19D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-4.57349646D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609782D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 -0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 0.00000 0.00000 -0.00000 -0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 -0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 -0.00000 0.00000 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-0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-7.413316D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200620 5.357295 7.722661 2 9 0 -0.349922 7.417936 1.469619 3 9 0 2.952294 10.149495 4.814113 4 8 0 2.729750 5.925647 5.047761 5 1 0 1.785140 5.732430 4.980052 6 7 0 5.158138 6.088292 1.631976 7 7 0 4.906014 8.150124 2.525586 8 7 0 4.745844 7.199228 3.471108 9 7 0 1.882679 7.727843 8.746254 10 7 0 -0.105240 9.146653 15.942544 11 6 0 5.151695 7.433674 1.444587 12 6 0 4.894493 5.980078 2.920973 13 6 0 4.414076 7.549007 4.828423 14 6 0 2.914223 7.317102 5.135082 15 6 0 2.014235 8.094526 4.123091 16 6 0 1.193724 7.391104 3.236056 17 6 0 0.433827 8.105570 2.322590 18 6 0 0.417220 9.501092 2.306410 19 6 0 1.256588 10.199054 3.160035 20 6 0 2.045115 9.486318 4.023920 21 6 0 2.562536 7.842267 6.470886 22 6 0 2.206060 7.121807 7.593367 23 6 0 1.769425 5.504772 9.340498 24 6 0 1.643087 6.851459 9.725532 25 6 0 1.270722 7.321067 11.068398 26 6 0 1.070068 6.427764 12.128678 27 6 0 0.716111 6.893108 13.384910 28 6 0 0.558534 8.268835 13.596116 29 6 0 0.758887 9.171487 12.542732 30 6 0 1.112093 8.695797 11.291394 31 6 0 0.192523 8.752926 14.890557 32 1 0 5.339626 7.900395 0.486925 33 1 0 4.803699 5.067500 3.491971 34 1 0 1.168355 6.308356 3.198600 35 1 0 -0.298592 9.996191 1.649611 36 1 0 2.576518 8.920319 6.595972 37 1 0 1.619117 4.621714 9.947166 38 1 0 1.191547 5.359514 11.987048 39 1 0 0.562491 6.197423 14.202320 40 1 0 0.636507 10.235975 12.710075 41 1 0 1.268463 9.385572 10.469762 42 1 0 4.668002 8.597192 4.970533 43 1 0 4.998710 6.932093 5.515102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060598 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951203 4.236155 0.000000 5 H 2.799152 4.441009 4.571679 0.966543 0.000000 6 N 6.810119 5.668601 5.611161 4.194176 4.765855 7 N 6.490658 5.410733 3.612737 4.005720 4.648602 8 N 5.286453 5.479108 3.704667 2.858755 3.632379 9 N 2.601601 7.617741 4.740275 4.200511 4.263269 10 N 9.340380 14.577856 11.584307 11.709327 11.636438 11 C 7.241160 5.501697 4.854560 4.595957 5.169858 12 C 5.540850 5.628299 4.973948 3.035177 3.737541 13 C 4.252011 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617724 2.362279 2.463943 2.523166 16 C 5.027906 2.346032 3.632018 2.790917 2.478405 17 C 6.311524 1.347095 4.089987 4.177306 3.810505 18 C 7.048925 2.372397 3.624307 5.064249 4.818961 19 C 6.719477 3.629463 2.369356 4.898543 4.852067 20 C 5.545601 4.066800 1.373748 3.767672 3.882454 21 C 2.805888 5.803029 2.867073 2.393048 2.697841 22 C 1.769250 6.642366 4.177082 2.860971 2.989474 23 C 1.680796 8.372727 6.592480 4.418931 4.366413 24 C 2.560247 8.511938 6.059134 4.890757 4.877703 25 C 3.989369 9.735113 7.067090 6.350120 6.313188 26 C 4.673012 10.798720 8.420030 7.290134 7.217872 27 C 6.051740 11.974391 9.437326 8.631267 8.551704 28 C 6.758032 12.190212 9.294651 9.125738 9.065014 29 C 6.313457 11.265800 8.093150 8.402046 8.371048 30 C 5.006630 10.011878 6.888741 7.019509 7.004826 31 C 8.181779 13.498075 10.540468 10.550434 10.482268 32 H 8.287133 5.793911 5.429766 5.613582 6.125571 33 H 4.975815 6.014504 5.567983 2.730963 3.430483 34 H 4.736794 2.554547 4.532843 2.450269 1.971214 35 H 8.040357 2.585040 4.539365 6.106358 5.797709 36 H 3.755778 6.091035 2.197066 3.374685 3.660617 37 H 2.414053 9.141377 7.660415 5.190175 5.092492 38 H 4.382150 10.827260 8.803132 7.130237 7.041976 39 H 6.736117 12.823566 10.462717 9.411526 9.314576 40 H 7.149984 11.630230 8.229007 9.037237 9.019675 41 H 4.964121 9.353788 5.950229 6.595797 6.614327 42 H 4.915192 6.231100 2.319001 3.301506 4.064215 43 H 3.896487 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929328 6.025306 0.000000 10 N 15.551498 14.356897 13.522654 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205803 1.345761 6.786723 14.303350 13 C 3.592297 2.430310 1.440389 4.667906 12.103733 14 C 4.337844 3.386832 2.477406 3.778009 11.369505 15 C 4.484949 3.304165 2.947597 4.639547 12.053986 16 C 4.470679 3.855123 3.565055 5.563302 12.892792 17 C 5.183192 4.477013 4.553464 6.595856 13.670318 18 C 5.880338 4.692806 5.039056 6.838390 13.650741 19 C 5.869874 4.233078 4.612009 6.140416 12.897854 20 C 5.192196 3.495020 3.581943 5.041732 12.115816 21 C 5.764428 4.599137 3.765501 2.377520 9.926266 22 C 6.732095 5.833489 4.842470 1.342015 8.896677 23 C 8.440687 7.954817 6.795586 2.303909 7.769471 24 C 8.856843 8.010771 6.990412 1.335829 6.853889 25 C 10.279971 9.321069 8.355246 2.435633 5.383617 26 C 11.269797 10.483339 9.437161 3.713668 4.829004 27 C 12.590107 11.707276 10.705883 4.855388 3.506362 28 C 13.001992 11.894172 11.008788 5.056402 2.591694 29 C 12.161584 10.889677 10.103464 4.214293 3.507998 30 C 10.792309 9.567184 8.752185 2.829925 4.828909 31 C 14.406512 13.246618 12.391550 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955265 16.433985 33 H 2.151099 3.232173 2.132615 6.573985 13.991209 34 H 4.291983 4.220800 3.696802 5.770760 13.118158 35 H 6.711773 5.591352 6.048734 7.763098 14.319463 36 H 6.271077 4.752662 4.175273 2.554824 9.726328 37 H 9.155213 8.850606 7.639328 3.340613 7.706688 38 H 11.112718 10.540590 9.409506 4.073007 5.627612 39 H 13.384523 12.610526 11.561270 5.818396 3.488867 40 H 12.663835 11.238473 10.557793 4.853406 3.490798 41 H 10.203338 8.824288 8.115013 2.468969 5.647608 42 H 4.204853 2.496856 2.051497 4.771777 11.977928 43 H 3.976945 3.229458 2.076828 4.558861 11.818888 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177890 3.769863 2.560141 1.561567 0.000000 16 C 4.344733 3.973155 3.596002 2.563570 1.398167 17 C 4.845680 4.977280 4.736174 3.831991 2.395749 18 C 5.237577 5.728979 5.113320 4.359612 2.798073 19 C 5.075623 5.575954 4.447021 3.867067 2.435270 20 C 4.529586 4.650717 3.164234 2.587571 1.395662 21 C 5.668718 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510216 3.564091 2.565697 3.609126 23 C 8.803739 7.155576 5.615326 4.720236 5.829930 24 C 9.012400 7.591638 5.669799 4.785901 5.750679 25 C 10.377493 9.017234 6.990702 6.156732 7.027683 26 C 11.481347 9.980405 8.107607 7.287127 8.231583 27 C 12.749036 11.304268 9.344443 8.548165 9.429200 28 C 13.017461 11.747240 9.604988 8.834261 9.585805 29 C 12.061740 10.948360 8.689269 7.934576 8.580565 30 C 10.717787 9.578394 7.347667 6.561147 7.249824 31 C 14.391939 13.155537 10.978044 10.229298 10.940313 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845310 3.366102 4.164410 34 H 4.495542 3.750860 3.838000 2.795637 2.181880 35 H 6.026123 6.686827 6.188925 5.445016 3.883761 36 H 5.947975 5.246298 2.895055 2.195119 2.667065 37 H 9.627049 7.870237 6.525516 5.665560 6.792377 38 H 11.451131 9.812779 8.150121 7.331385 8.366536 39 H 13.614289 12.086450 10.224061 9.433935 10.358446 40 H 12.455963 11.492155 9.143864 8.431389 8.956574 41 H 10.017144 9.040448 6.715099 5.953646 6.519448 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765267 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541372 4.670020 4.969602 4.268685 2.993037 22 C 4.481462 5.647095 6.067360 5.479541 4.284596 23 C 6.415129 7.602565 8.202282 7.778008 6.647911 24 C 6.527361 7.605173 7.972872 7.379805 6.293846 25 C 7.833033 8.820714 9.069366 8.415771 7.410308 26 C 8.945504 9.968912 10.312541 9.731083 8.717372 27 C 10.172283 11.132146 11.385257 10.759622 9.804036 28 C 10.416560 11.275398 11.357636 10.636015 9.763152 29 C 9.485413 10.280717 10.247325 9.451910 8.621117 30 C 8.160721 9.013760 9.047723 8.270409 7.369643 31 C 11.776432 12.586941 12.608370 11.867125 11.047794 32 H 5.000560 5.242005 5.486605 5.394492 5.087169 33 H 4.300761 5.449138 6.348503 6.247001 5.236288 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395629 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837376 3.896541 2.686670 37 H 7.272515 8.466187 9.145165 8.792229 7.676633 38 H 8.983720 10.075551 10.557794 10.066853 9.009467 39 H 11.049085 12.032687 12.346984 11.765495 10.798835 40 H 9.907614 10.605637 10.431892 9.570220 8.831503 41 H 7.503998 8.289236 8.208427 7.354862 6.493244 42 H 4.066161 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019100 2.506587 1.400873 27 C 7.218997 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329536 5.216952 4.262233 2.791924 29 C 6.472039 5.549029 4.971951 3.755124 2.420680 30 C 5.105840 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621200 5.691853 4.221568 32 H 6.597226 7.805572 9.842311 10.005825 11.351615 33 H 4.647158 5.271561 6.603279 7.213131 8.658102 34 H 3.873562 4.588301 6.223338 6.566672 7.935350 35 H 6.005841 7.061416 9.143264 8.881439 9.916278 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202558 4.841420 2.712798 2.746678 2.167458 39 H 8.153574 6.872705 5.057052 4.651567 3.403768 40 H 6.954632 6.192111 5.917925 4.623381 3.405000 41 H 4.477435 3.778541 4.072691 2.667574 2.149547 42 H 2.693317 3.888081 6.087808 5.899806 7.096052 43 H 2.770719 3.486269 5.205687 5.384648 6.699872 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487120 13.738615 13.958706 12.959218 11.629327 33 H 9.506999 10.858704 11.417694 10.729375 9.360742 34 H 8.931417 10.213098 10.598288 9.781513 8.437794 35 H 11.154270 12.180968 12.101132 10.975358 9.830821 36 H 6.252445 7.325325 7.314282 6.223410 4.923611 37 H 2.884834 4.218144 5.266989 5.308239 4.319974 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300035 9.451089 9.560137 8.541029 7.253102 43 H 7.708953 8.959690 9.316911 8.507559 7.182061 31 32 33 34 35 31 C 0.000000 32 H 15.319402 0.000000 33 H 12.836396 4.164470 0.000000 34 H 11.984575 5.223722 3.852469 0.000000 35 H 13.308251 6.126475 7.329369 4.260449 0.000000 36 H 8.632010 6.781995 5.425806 4.510810 5.821532 37 H 6.598424 10.681203 7.211784 6.970731 10.070354 38 H 4.576424 12.486611 9.235759 8.839551 11.427243 39 H 2.672291 14.623036 11.574807 11.020945 13.143158 40 H 2.674147 13.303370 11.360108 10.304232 11.102511 41 H 4.593617 10.882884 8.934943 7.896143 8.979063 42 H 10.883980 4.586867 3.829268 4.541591 6.136186 43 H 10.691773 5.131900 2.758223 4.519607 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607661 2.210947 0.000000 39 H 8.326284 4.658933 2.450558 0.000000 40 H 6.548042 6.333966 4.960918 4.306063 0.000000 41 H 4.115060 4.805248 4.303163 4.959302 2.478216 42 H 2.668476 7.061657 8.473475 10.384604 8.879136 43 H 3.314866 6.033464 7.671609 9.782001 9.039474 41 42 43 41 H 0.000000 42 H 6.513058 0.000000 43 H 6.669554 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167521 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475171468 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000063 -0.000036 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3462 1164. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 4. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3182 1089. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000153 0.000000068 0.000000204 2 9 -0.000001514 -0.000000402 0.000000712 3 9 -0.000000511 -0.000000217 -0.000000450 4 8 -0.000000573 -0.000000214 -0.000000026 5 1 -0.000000562 -0.000000143 0.000000251 6 7 -0.000001515 -0.000000537 -0.000000733 7 7 -0.000001224 -0.000000486 -0.000000857 8 7 -0.000000950 -0.000000411 -0.000000686 9 7 0.000000548 0.000000176 -0.000000007 10 7 0.000002579 0.000000833 0.000000510 11 6 -0.000001520 -0.000000465 -0.000000853 12 6 -0.000001177 -0.000000400 -0.000000578 13 6 -0.000000651 -0.000000253 -0.000000602 14 6 -0.000000458 -0.000000112 -0.000000162 15 6 -0.000000737 -0.000000276 0.000000052 16 6 -0.000001046 -0.000000251 0.000000253 17 6 -0.000001311 -0.000000356 0.000000422 18 6 -0.000001202 -0.000000358 0.000000329 19 6 -0.000000975 -0.000000325 0.000000058 20 6 -0.000000795 -0.000000178 -0.000000132 21 6 -0.000000126 -0.000000082 -0.000000195 22 6 0.000000185 0.000000102 0.000000084 23 6 0.000000620 0.000000229 0.000000271 24 6 0.000000706 0.000000223 0.000000290 25 6 0.000001180 0.000000394 0.000000291 26 6 0.000001458 0.000000471 0.000000359 27 6 0.000001804 0.000000614 0.000000489 28 6 0.000001909 0.000000597 0.000000353 29 6 0.000001599 0.000000542 0.000000272 30 6 0.000001255 0.000000363 0.000000176 31 6 0.000002245 0.000000748 0.000000479 32 1 -0.000001788 -0.000000635 -0.000000930 33 1 -0.000001028 -0.000000354 -0.000000505 34 1 -0.000001090 -0.000000301 0.000000400 35 1 -0.000001440 -0.000000398 0.000000482 36 1 -0.000000054 -0.000000024 -0.000000233 37 1 0.000000779 0.000000259 0.000000429 38 1 0.000001388 0.000000444 0.000000449 39 1 0.000002015 0.000000666 0.000000570 40 1 0.000001689 0.000000530 0.000000202 41 1 0.000001036 0.000000333 0.000000091 42 1 -0.000000492 -0.000000226 -0.000000790 43 1 -0.000000409 -0.000000186 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002579 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000021 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= -3.73D-11 DEPred=-7.41D-12 R= 5.03D+00 Trust test= 5.03D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-7.36277029D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46002 0.53998 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 -0.00000 0.00000 3.34340 R2 3.17624 -0.00000 -0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 -0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 -0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 -0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 -0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 -0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 -0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 -0.00000 0.00000 2.06049 R30 2.58835 -0.00000 -0.00000 0.00000 -0.00000 2.58835 R31 2.60899 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 -0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 -0.00000 -0.00000 -0.00000 -0.00000 2.25318 A8 1.95706 0.00000 -0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 -0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 -0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 -0.00000 0.00000 0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 -0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 -0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 -0.00000 0.00000 1.88522 A20 1.91456 -0.00000 -0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 -0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 -0.00000 0.00000 -0.00000 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-0.00361 D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.256145D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200605 5.357296 7.722657 2 9 0 -0.349915 7.417953 1.469608 3 9 0 2.952301 10.149495 4.814116 4 8 0 2.729740 5.925648 5.047759 5 1 0 1.785129 5.732435 4.980047 6 7 0 5.158138 6.088280 1.631981 7 7 0 4.906019 8.150114 2.525589 8 7 0 4.745843 7.199219 3.471112 9 7 0 1.882675 7.727844 8.746253 10 7 0 -0.105230 9.146648 15.942549 11 6 0 5.151700 7.433662 1.444592 12 6 0 4.894489 5.980068 2.920978 13 6 0 4.414073 7.549000 4.828426 14 6 0 2.914218 7.317103 5.135081 15 6 0 2.014236 8.094531 4.123089 16 6 0 1.193726 7.391113 3.236050 17 6 0 0.433834 8.105583 2.322583 18 6 0 0.417231 9.501106 2.306405 19 6 0 1.256600 10.199063 3.160034 20 6 0 2.045121 9.486323 4.023919 21 6 0 2.562531 7.842268 6.470885 22 6 0 2.206052 7.121808 7.593365 23 6 0 1.769412 5.504773 9.340495 24 6 0 1.643081 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070108 6.427766 12.128687 27 6 0 0.716154 6.893109 13.384921 28 6 0 0.558538 8.268833 13.596119 29 6 0 0.758851 9.171483 12.542725 30 6 0 1.112054 8.695794 11.291387 31 6 0 0.192531 8.752922 14.890561 32 1 0 5.339635 7.900381 0.486930 33 1 0 4.803690 5.067491 3.491977 34 1 0 1.168352 6.308365 3.198593 35 1 0 -0.298578 9.996207 1.649605 36 1 0 2.576517 8.920320 6.595971 37 1 0 1.619099 4.621715 9.947162 38 1 0 1.191620 5.359519 11.987064 39 1 0 0.562566 6.197426 14.202338 40 1 0 0.636441 10.235969 12.710062 41 1 0 1.268393 9.385568 10.469747 42 1 0 4.668003 8.597185 4.970537 43 1 0 4.998702 6.932084 5.515107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060601 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441009 4.571678 0.966543 0.000000 6 N 6.810116 5.668602 5.611164 4.194175 4.765853 7 N 6.490656 5.410730 3.612740 4.005719 4.648600 8 N 5.286450 5.479107 3.704670 2.858754 3.632378 9 N 2.601601 7.617746 4.740274 4.200511 4.263272 10 N 9.340379 14.577869 11.584309 11.709327 11.636441 11 C 7.241158 5.501695 4.854564 4.595956 5.169856 12 C 5.540846 5.628300 4.973951 3.035177 3.737540 13 C 4.252009 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617725 2.362279 2.463943 2.523165 16 C 5.027908 2.346032 3.632018 2.790917 2.478405 17 C 6.311526 1.347095 4.089987 4.177306 3.810504 18 C 7.048926 2.372398 3.624307 5.064249 4.818960 19 C 6.719478 3.629464 2.369356 4.898543 4.852067 20 C 5.545602 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803030 2.867072 2.393048 2.697841 22 C 1.769251 6.642369 4.177081 2.860971 2.989476 23 C 1.680796 8.372734 6.592479 4.418930 4.366416 24 C 2.560246 8.511946 6.059133 4.890757 4.877706 25 C 3.989369 9.735122 7.067090 6.350120 6.313191 26 C 4.673011 10.798746 8.420028 7.290133 7.217881 27 C 6.051739 11.974416 9.437325 8.631267 8.551712 28 C 6.758031 12.190224 9.294653 9.125738 9.065017 29 C 6.313457 11.265796 8.093154 8.402046 8.371046 30 C 5.006630 10.011871 6.888744 7.019509 7.004822 31 C 8.181778 13.498088 10.540470 10.550434 10.482271 32 H 8.287131 5.793909 5.429771 5.613581 6.125570 33 H 4.975811 6.014507 5.567985 2.730963 3.430483 34 H 4.736796 2.554546 4.532843 2.450270 1.971215 35 H 8.040359 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091036 2.197065 3.374685 3.660617 37 H 2.414053 9.141383 7.660414 5.190175 5.092495 38 H 4.382148 10.827297 8.803128 7.130236 7.041989 39 H 6.736116 12.823600 10.462715 9.411526 9.314587 40 H 7.149983 11.630216 8.229013 9.037237 9.019669 41 H 4.964121 9.353766 5.950235 6.595797 6.614318 42 H 4.915191 6.231099 2.319002 3.301506 4.064215 43 H 3.896484 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025304 0.000000 10 N 15.551495 14.356897 13.522652 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786721 14.303346 13 C 3.592297 2.430310 1.440389 4.667904 12.103730 14 C 4.337844 3.386832 2.477406 3.778010 11.369506 15 C 4.484951 3.304165 2.947598 4.639549 12.053991 16 C 4.470680 3.855121 3.565055 5.563306 12.892800 17 C 5.183194 4.477012 4.553465 6.595860 13.670328 18 C 5.880342 4.692807 5.039058 6.838393 13.650751 19 C 5.869879 4.233081 4.612011 6.140419 12.897862 20 C 5.192199 3.495022 3.581946 5.041733 12.115821 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833489 4.842469 1.342015 8.896677 23 C 8.440683 7.954814 6.795583 2.303909 7.769469 24 C 8.856840 8.010770 6.990410 1.335829 6.853888 25 C 10.279968 9.321067 8.355243 2.435634 5.383617 26 C 11.269786 10.483329 9.437149 3.713668 4.829004 27 C 12.590098 11.707268 10.705872 4.855388 3.506362 28 C 13.001989 11.894171 11.008786 5.056402 2.591694 29 C 12.161587 10.889684 10.103470 4.214294 3.507998 30 C 10.792314 9.567191 8.752191 2.829927 4.828909 31 C 14.406509 13.246618 12.391548 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573981 13.991203 34 H 4.291981 4.220797 3.696800 5.770764 13.118166 35 H 6.711777 5.591353 6.048736 7.763102 14.319475 36 H 6.271078 4.752663 4.175273 2.554825 9.726330 37 H 9.155209 8.850604 7.639325 3.340612 7.706684 38 H 11.112700 10.540573 9.409487 4.073005 5.627612 39 H 13.384508 12.610513 11.561255 5.818396 3.488867 40 H 12.663844 11.238486 10.557804 4.853408 3.490798 41 H 10.203349 8.824303 8.115028 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771776 11.977926 43 H 3.976944 3.229458 2.076828 4.558857 11.818882 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344732 3.973156 3.596001 2.563570 1.398167 17 C 4.845680 4.977282 4.736173 3.831991 2.395750 18 C 5.237580 5.728983 5.113320 4.359612 2.798074 19 C 5.075627 5.575958 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492365 1.477787 2.424131 22 C 6.825065 5.510214 3.564090 2.565697 3.609127 23 C 8.803736 7.155572 5.615323 4.720236 5.829932 24 C 9.012398 7.591635 5.669796 4.785900 5.750682 25 C 10.377491 9.017229 6.990698 6.156732 7.027686 26 C 11.481338 9.980392 8.107594 7.287125 8.231591 27 C 12.749028 11.304257 9.344431 8.548164 9.429208 28 C 13.017460 11.747236 9.604985 8.834262 9.585809 29 C 12.061746 10.948363 8.689276 7.934578 8.580565 30 C 10.717793 9.578399 7.347674 6.561150 7.249823 31 C 14.391938 13.155533 10.978042 10.229299 10.940317 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495540 3.750859 3.837999 2.795637 2.181880 35 H 6.026126 6.686831 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627046 7.870233 6.525514 5.665560 6.792379 38 H 11.451114 9.812759 8.150100 7.331381 8.366546 39 H 13.614276 12.086434 10.224044 9.433933 10.358456 40 H 12.455974 11.492164 9.143877 8.431393 8.956572 41 H 10.017157 9.040460 6.715116 5.953650 6.519442 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670021 4.969602 4.268685 2.993037 22 C 4.481464 5.647098 6.067362 5.479542 4.284597 23 C 6.415134 7.602570 8.202285 7.778010 6.647912 24 C 6.527366 7.605179 7.972876 7.379808 6.293847 25 C 7.833039 8.820721 9.069373 8.415776 7.410311 26 C 8.945519 9.968932 10.312560 9.731095 8.717378 27 C 10.172298 11.132166 11.385276 10.759634 9.804043 28 C 10.416567 11.275407 11.357645 10.636021 9.763156 29 C 9.485412 10.280715 10.247322 9.451909 8.621118 30 C 8.160717 9.013755 9.047718 8.270405 7.369642 31 C 11.776440 12.586952 12.608380 11.867133 11.047799 32 H 5.000558 5.242005 5.486608 5.394497 5.087173 33 H 4.300763 5.449140 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686669 37 H 7.272519 8.466192 9.145168 8.792231 7.676634 38 H 8.983742 10.075579 10.557820 10.066870 9.009475 39 H 11.049105 12.032715 12.347009 11.765512 10.798844 40 H 9.907606 10.605626 10.431881 9.570214 8.831502 41 H 7.503985 8.289218 8.208409 7.354850 6.493239 42 H 4.066160 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470535 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971949 3.755124 2.420680 30 C 5.105843 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805571 9.842309 10.005823 11.351614 33 H 4.647157 5.271558 6.603273 7.213126 8.658097 34 H 3.873563 4.588304 6.223343 6.566677 7.935356 35 H 6.005842 7.061418 9.143268 8.881444 9.916286 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240861 2.943643 38 H 6.202554 4.841418 2.712798 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954636 6.192113 5.917924 4.623381 3.405000 41 H 4.477440 3.778543 4.072689 2.667574 2.149547 42 H 2.693317 3.888081 6.087806 5.899804 7.096050 43 H 2.770718 3.486266 5.205682 5.384642 6.699866 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487112 13.738608 13.958706 12.959224 11.629334 33 H 9.506984 10.858691 11.417687 10.729377 9.360745 34 H 8.931433 10.213113 10.598295 9.781511 8.437790 35 H 11.154292 12.180990 12.101143 10.975354 9.830814 36 H 6.252443 7.325324 7.314283 6.223414 4.923615 37 H 2.884833 4.218142 5.266986 5.308235 4.319971 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300021 9.451077 9.560136 8.541038 7.253113 43 H 7.708933 8.959672 9.316905 8.507566 7.182069 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836390 4.164470 0.000000 34 H 11.984582 5.223718 3.852470 0.000000 35 H 13.308263 6.126479 7.329373 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821532 37 H 6.598421 10.681200 7.211779 6.970736 10.070357 38 H 4.576424 12.486597 9.235737 8.839575 11.427275 39 H 2.672291 14.623025 11.574788 11.020966 13.143189 40 H 2.674147 13.303382 11.360115 10.304224 11.102497 41 H 4.593617 10.882896 8.934953 7.896130 8.979041 42 H 10.883979 4.586868 3.829267 4.541590 6.136186 43 H 10.691767 5.131900 2.758222 4.519607 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607656 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548048 6.333962 4.960918 4.306063 0.000000 41 H 4.115068 4.805245 4.303163 4.959302 2.478216 42 H 2.668477 7.061656 8.473451 10.384586 8.879153 43 H 3.314865 6.033460 7.671576 9.781974 9.039489 41 42 43 41 H 0.000000 42 H 6.513080 0.000000 43 H 6.669577 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473953983 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000034 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2128. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1322. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2148 393. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000171 0.000000075 0.000000187 2 9 -0.000001532 -0.000000405 0.000000717 3 9 -0.000000510 -0.000000190 -0.000000430 4 8 -0.000000565 -0.000000174 -0.000000016 5 1 -0.000000589 -0.000000157 0.000000264 6 7 -0.000001518 -0.000000518 -0.000000719 7 7 -0.000001216 -0.000000453 -0.000000810 8 7 -0.000000974 -0.000000348 -0.000000694 9 7 0.000000518 0.000000168 0.000000059 10 7 0.000002572 0.000000833 0.000000504 11 6 -0.000001537 -0.000000555 -0.000000826 12 6 -0.000001160 -0.000000412 -0.000000623 13 6 -0.000000584 -0.000000237 -0.000000634 14 6 -0.000000509 -0.000000161 -0.000000186 15 6 -0.000000767 -0.000000248 0.000000000 16 6 -0.000001028 -0.000000288 0.000000297 17 6 -0.000001273 -0.000000343 0.000000442 18 6 -0.000001244 -0.000000353 0.000000325 19 6 -0.000000992 -0.000000281 0.000000022 20 6 -0.000000770 -0.000000267 -0.000000134 21 6 -0.000000119 -0.000000050 -0.000000134 22 6 0.000000180 0.000000053 0.000000029 23 6 0.000000633 0.000000212 0.000000281 24 6 0.000000774 0.000000253 0.000000207 25 6 0.000001157 0.000000385 0.000000273 26 6 0.000001426 0.000000469 0.000000417 27 6 0.000001789 0.000000613 0.000000470 28 6 0.000001889 0.000000612 0.000000407 29 6 0.000001624 0.000000508 0.000000275 30 6 0.000001263 0.000000409 0.000000201 31 6 0.000002278 0.000000722 0.000000422 32 1 -0.000001794 -0.000000632 -0.000000915 33 1 -0.000001023 -0.000000364 -0.000000522 34 1 -0.000001074 -0.000000291 0.000000389 35 1 -0.000001412 -0.000000389 0.000000486 36 1 -0.000000053 -0.000000040 -0.000000230 37 1 0.000000775 0.000000275 0.000000408 38 1 0.000001364 0.000000458 0.000000461 39 1 0.000002006 0.000000666 0.000000562 40 1 0.000001700 0.000000536 0.000000201 41 1 0.000001049 0.000000328 0.000000097 42 1 -0.000000518 -0.000000232 -0.000000789 43 1 -0.000000407 -0.000000193 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002572 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000034 RMS 0.000000008 Search for a local minimum. Step number 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= -2.27D-11 DEPred=-7.26D-12 R= 3.13D+00 Trust test= 3.13D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.49902155D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. 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 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 -0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 -0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 -0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 -0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 -0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 -0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 -0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 -0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 -0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 -0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 -0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00000 0.00000 3.13751 D5 -2.86446 -0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 0.00000 0.00000 -0.00000 -0.00000 1.31340 D8 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-3.10807 0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08496 0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 -0.00000 0.00000 -0.00000 -0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 -0.00000 -0.00000 3.05114 D69 3.06302 0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08270 -0.00000 0.00000 0.00000 0.00000 0.08270 D72 -3.11815 -0.00000 0.00000 0.00000 0.00000 -3.11815 D73 -3.06582 -0.00000 0.00000 0.00000 0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D76 3.13500 0.00000 0.00000 0.00000 0.00000 3.13500 D77 -3.13212 0.00000 0.00000 -0.00000 -0.00000 -3.13213 D78 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D79 -3.09282 -0.00000 0.00000 -0.00004 -0.00004 -3.09285 D80 0.04959 -0.00000 0.00000 -0.00004 -0.00004 0.04955 D81 0.05905 -0.00000 0.00000 -0.00004 -0.00004 0.05901 D82 -3.08173 -0.00000 0.00000 -0.00004 -0.00004 -3.08177 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D87 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.579557D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200621 5.357295 7.722661 2 9 0 -0.349925 7.417934 1.469623 3 9 0 2.952295 10.149495 4.814113 4 8 0 2.729753 5.925646 5.047761 5 1 0 1.785143 5.732429 4.980051 6 7 0 5.158139 6.088292 1.631974 7 7 0 4.906014 8.150125 2.525584 8 7 0 4.745845 7.199229 3.471107 9 7 0 1.882680 7.727843 8.746254 10 7 0 -0.105242 9.146653 15.942542 11 6 0 5.151695 7.433675 1.444586 12 6 0 4.894494 5.980078 2.920972 13 6 0 4.414077 7.549008 4.828422 14 6 0 2.914225 7.317102 5.135082 15 6 0 2.014235 8.094526 4.123092 16 6 0 1.193724 7.391103 3.236058 17 6 0 0.433825 8.105569 2.322593 18 6 0 0.417217 9.501091 2.306414 19 6 0 1.256586 10.199053 3.160038 20 6 0 2.045115 9.486317 4.023921 21 6 0 2.562539 7.842267 6.470886 22 6 0 2.206061 7.121807 7.593367 23 6 0 1.769425 5.504772 9.340497 24 6 0 1.643087 6.851459 9.725532 25 6 0 1.270721 7.321067 11.068397 26 6 0 1.070064 6.427764 12.128676 27 6 0 0.716106 6.893108 13.384908 28 6 0 0.558533 8.268835 13.596116 29 6 0 0.758891 9.171488 12.542732 30 6 0 1.112097 8.695798 11.291395 31 6 0 0.192522 8.752926 14.890556 32 1 0 5.339624 7.900395 0.486923 33 1 0 4.803701 5.067501 3.491970 34 1 0 1.168355 6.308355 3.198602 35 1 0 -0.298597 9.996189 1.649616 36 1 0 2.576521 8.920319 6.595972 37 1 0 1.619116 4.621714 9.947166 38 1 0 1.191539 5.359514 11.987046 39 1 0 0.562482 6.197423 14.202318 40 1 0 0.636514 10.235976 12.710075 41 1 0 1.268470 9.385572 10.469763 42 1 0 4.668003 8.597193 4.970532 43 1 0 4.998712 6.932094 5.515101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060595 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799152 4.441008 4.571679 0.966543 0.000000 6 N 6.810120 5.668604 5.611160 4.194176 4.765853 7 N 6.490659 5.410734 3.612736 4.005720 4.648601 8 N 5.286454 5.479109 3.704667 2.858754 3.632378 9 N 2.601601 7.617738 4.740275 4.200511 4.263270 10 N 9.340380 14.577851 11.584307 11.709327 11.636438 11 C 7.241161 5.501699 4.854560 4.595957 5.169857 12 C 5.540851 5.628301 4.973948 3.035177 3.737540 13 C 4.252012 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525932 3.617724 2.362279 2.463943 2.523165 16 C 5.027904 2.346032 3.632018 2.790917 2.478404 17 C 6.311522 1.347095 4.089987 4.177307 3.810504 18 C 7.048922 2.372398 3.624307 5.064249 4.818960 19 C 6.719475 3.629463 2.369356 4.898543 4.852067 20 C 5.545600 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803028 2.867073 2.393048 2.697841 22 C 1.769250 6.642364 4.177082 2.860972 2.989474 23 C 1.680796 8.372724 6.592480 4.418931 4.366413 24 C 2.560247 8.511935 6.059134 4.890758 4.877704 25 C 3.989369 9.735109 7.067090 6.350120 6.313189 26 C 4.673012 10.798714 8.420031 7.290134 7.217871 27 C 6.051740 11.974385 9.437326 8.631267 8.551704 28 C 6.758032 12.190208 9.294652 9.125738 9.065015 29 C 6.313457 11.265797 8.093150 8.402046 8.371049 30 C 5.006630 10.011876 6.888740 7.019509 7.004827 31 C 8.181778 13.498071 10.540468 10.550434 10.482268 32 H 8.287134 5.793913 5.429766 5.613582 6.125570 33 H 4.975817 6.014506 5.567983 2.730963 3.430482 34 H 4.736792 2.554546 4.532843 2.450270 1.971213 35 H 8.040354 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091034 2.197066 3.374685 3.660617 37 H 2.414053 9.141373 7.660415 5.190175 5.092492 38 H 4.382149 10.827253 8.803133 7.130237 7.041975 39 H 6.736117 12.823559 10.462718 9.411526 9.314575 40 H 7.149984 11.630228 8.229006 9.037237 9.019676 41 H 4.964121 9.353787 5.950229 6.595797 6.614329 42 H 4.915193 6.231101 2.319000 3.301506 4.064215 43 H 3.896489 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929329 6.025307 0.000000 10 N 15.551499 14.356898 13.522655 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205802 1.345761 6.786724 14.303351 13 C 3.592297 2.430310 1.440389 4.667907 12.103734 14 C 4.337844 3.386832 2.477406 3.778009 11.369505 15 C 4.484950 3.304165 2.947598 4.639546 12.053985 16 C 4.470681 3.855124 3.565056 5.563300 12.892789 17 C 5.183194 4.477015 4.553466 6.595853 13.670313 18 C 5.880340 4.692807 5.039057 6.838387 13.650736 19 C 5.869876 4.233079 4.612010 6.140414 12.897851 20 C 5.192196 3.495020 3.581944 5.041731 12.115814 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440688 7.954818 6.795587 2.303909 7.769471 24 C 8.856844 8.010772 6.990414 1.335829 6.853889 25 C 10.279972 9.321070 8.355247 2.435633 5.383617 26 C 11.269799 10.483340 9.437163 3.713668 4.829004 27 C 12.590109 11.707277 10.705885 4.855388 3.506361 28 C 13.001993 11.894173 11.008789 5.056402 2.591694 29 C 12.161584 10.889677 10.103465 4.214293 3.507998 30 C 10.792310 9.567183 8.752185 2.829925 4.828909 31 C 14.406513 13.246619 12.391551 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573985 13.991210 34 H 4.291984 4.220801 3.696803 5.770758 13.118155 35 H 6.711775 5.591354 6.048736 7.763094 14.319457 36 H 6.271076 4.752662 4.175272 2.554824 9.726328 37 H 9.155214 8.850607 7.639329 3.340613 7.706688 38 H 11.112720 10.540592 9.409509 4.073008 5.627612 39 H 13.384525 12.610528 11.561272 5.818396 3.488867 40 H 12.663834 11.238473 10.557792 4.853406 3.490798 41 H 10.203337 8.824287 8.115012 2.468969 5.647608 42 H 4.204853 2.496856 2.051497 4.771778 11.977929 43 H 3.976945 3.229458 2.076828 4.558862 11.818890 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769864 2.560141 1.561567 0.000000 16 C 4.344735 3.973156 3.596002 2.563570 1.398167 17 C 4.845682 4.977282 4.736174 3.831991 2.395749 18 C 5.237579 5.728981 5.113321 4.359612 2.798073 19 C 5.075624 5.575955 4.447021 3.867067 2.435270 20 C 4.529586 4.650717 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825066 5.510217 3.564092 2.565697 3.609125 23 C 8.803740 7.155577 5.615328 4.720236 5.829929 24 C 9.012401 7.591640 5.669801 4.785901 5.750678 25 C 10.377494 9.017235 6.990703 6.156732 7.027682 26 C 11.481348 9.980407 8.107609 7.287127 8.231581 27 C 12.749038 11.304270 9.344445 8.548165 9.429198 28 C 13.017461 11.747241 9.604989 8.834261 9.585803 29 C 12.061740 10.948360 8.689270 7.934576 8.580564 30 C 10.717787 9.578395 7.347667 6.561147 7.249823 31 C 14.391940 13.155538 10.978045 10.229298 10.940311 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845310 3.366102 4.164411 34 H 4.495544 3.750861 3.838000 2.795637 2.181880 35 H 6.026126 6.686829 6.188926 5.445016 3.883761 36 H 5.947975 5.246298 2.895054 2.195119 2.667064 37 H 9.627050 7.870239 6.525518 5.665560 6.792376 38 H 11.451133 9.812781 8.150124 7.331385 8.366534 39 H 13.614290 12.086452 10.224063 9.433935 10.358444 40 H 12.455963 11.492155 9.143864 8.431389 8.956573 41 H 10.017143 9.040448 6.715098 5.953646 6.519448 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765267 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541372 4.670020 4.969601 4.268685 2.993036 22 C 4.481460 5.647093 6.067358 5.479540 4.284595 23 C 6.415127 7.602562 8.202278 7.778005 6.647909 24 C 6.527359 7.605170 7.972868 7.379803 6.293844 25 C 7.833030 8.820710 9.069362 8.415768 7.410306 26 C 8.945500 9.968907 10.312536 9.731079 8.717370 27 C 10.172280 11.132141 11.385252 10.759618 9.804034 28 C 10.416557 11.275394 11.357632 10.636012 9.763150 29 C 9.485412 10.280715 10.247322 9.451907 8.621116 30 C 8.160719 9.013758 9.047720 8.270407 7.369642 31 C 11.776429 12.586937 12.608366 11.867122 11.047793 32 H 5.000561 5.242007 5.486608 5.394494 5.087169 33 H 4.300762 5.449139 6.348505 6.247002 5.236288 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896541 2.686669 37 H 7.272512 8.466184 9.145161 8.792227 7.676631 38 H 8.983716 10.075545 10.557788 10.066849 9.009465 39 H 11.049081 12.032682 12.346978 11.765491 10.798832 40 H 9.907613 10.605636 10.431890 9.570218 8.831502 41 H 7.503998 8.289236 8.208426 7.354861 6.493244 42 H 4.066162 5.018121 5.097425 4.181101 2.926800 43 H 4.458998 5.692745 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019100 2.506587 1.400873 27 C 7.218997 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216952 4.262233 2.791924 29 C 6.472039 5.549029 4.971951 3.755124 2.420680 30 C 5.105840 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842312 10.005826 11.351616 33 H 4.647158 5.271561 6.603280 7.213133 8.658103 34 H 3.873561 4.588300 6.223336 6.566669 7.935347 35 H 6.005840 7.061413 9.143260 8.881435 9.916273 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202558 4.841420 2.712798 2.746678 2.167458 39 H 8.153574 6.872705 5.057052 4.651567 3.403768 40 H 6.954632 6.192111 5.917925 4.623381 3.405000 41 H 4.477435 3.778541 4.072691 2.667574 2.149547 42 H 2.693317 3.888082 6.087810 5.899807 7.096054 43 H 2.770719 3.486270 5.205690 5.384650 6.699874 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487122 13.738616 13.958707 12.959218 11.629327 33 H 9.507001 10.858706 11.417695 10.729376 9.360743 34 H 8.931413 10.213095 10.598285 9.781511 8.437792 35 H 11.154264 12.180961 12.101127 10.975354 9.830817 36 H 6.252445 7.325325 7.314282 6.223409 4.923611 37 H 2.884834 4.218144 5.266989 5.308239 4.319975 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300037 9.451091 9.560139 8.541030 7.253102 43 H 7.708957 8.959694 9.316913 8.507560 7.182061 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836397 4.164470 0.000000 34 H 11.984572 5.223723 3.852471 0.000000 35 H 13.308245 6.126478 7.329371 4.260448 0.000000 36 H 8.632010 6.781995 5.425806 4.510810 5.821532 37 H 6.598424 10.681204 7.211786 6.970728 10.070349 38 H 4.576424 12.486613 9.235762 8.839547 11.427236 39 H 2.672291 14.623038 11.574809 11.020941 13.143150 40 H 2.674147 13.303369 11.360108 10.304231 11.102508 41 H 4.593617 10.882883 8.934943 7.896143 8.979062 42 H 10.883982 4.586867 3.829267 4.541592 6.136187 43 H 10.691775 5.131900 2.758223 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607661 2.210946 0.000000 39 H 8.326284 4.658933 2.450558 0.000000 40 H 6.548041 6.333966 4.960918 4.306063 0.000000 41 H 4.115060 4.805248 4.303163 4.959302 2.478216 42 H 2.668476 7.061659 8.473478 10.384607 8.879135 43 H 3.314866 6.033467 7.671613 9.782005 9.039473 41 42 43 41 H 0.000000 42 H 6.513057 0.000000 43 H 6.669553 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167520 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475292847 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000037 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1918 43. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2506 1725. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000161 0.000000067 0.000000193 2 9 -0.000001518 -0.000000400 0.000000717 3 9 -0.000000514 -0.000000209 -0.000000444 4 8 -0.000000569 -0.000000195 -0.000000022 5 1 -0.000000573 -0.000000148 0.000000255 6 7 -0.000001515 -0.000000540 -0.000000723 7 7 -0.000001220 -0.000000470 -0.000000839 8 7 -0.000000963 -0.000000392 -0.000000691 9 7 0.000000536 0.000000170 0.000000024 10 7 0.000002577 0.000000833 0.000000508 11 6 -0.000001528 -0.000000493 -0.000000841 12 6 -0.000001168 -0.000000404 -0.000000597 13 6 -0.000000626 -0.000000245 -0.000000612 14 6 -0.000000474 -0.000000139 -0.000000165 15 6 -0.000000751 -0.000000258 0.000000028 16 6 -0.000001043 -0.000000264 0.000000265 17 6 -0.000001296 -0.000000359 0.000000431 18 6 -0.000001219 -0.000000358 0.000000327 19 6 -0.000000976 -0.000000309 0.000000048 20 6 -0.000000784 -0.000000209 -0.000000133 21 6 -0.000000124 -0.000000072 -0.000000171 22 6 0.000000182 0.000000088 0.000000063 23 6 0.000000623 0.000000224 0.000000278 24 6 0.000000735 0.000000239 0.000000256 25 6 0.000001171 0.000000389 0.000000283 26 6 0.000001449 0.000000468 0.000000380 27 6 0.000001805 0.000000605 0.000000479 28 6 0.000001903 0.000000605 0.000000367 29 6 0.000001605 0.000000533 0.000000265 30 6 0.000001254 0.000000381 0.000000185 31 6 0.000002253 0.000000744 0.000000472 32 1 -0.000001790 -0.000000634 -0.000000926 33 1 -0.000001026 -0.000000356 -0.000000514 34 1 -0.000001083 -0.000000298 0.000000396 35 1 -0.000001430 -0.000000394 0.000000482 36 1 -0.000000054 -0.000000029 -0.000000233 37 1 0.000000777 0.000000266 0.000000420 38 1 0.000001382 0.000000452 0.000000454 39 1 0.000002014 0.000000665 0.000000570 40 1 0.000001690 0.000000533 0.000000201 41 1 0.000001038 0.000000330 0.000000092 42 1 -0.000000502 -0.000000228 -0.000000790 43 1 -0.000000409 -0.000000188 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002577 RMS 0.000000790 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 0.000000014 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 DE= 5.41D-11 DEPred=-2.58D-12 R=-2.10D+01 Trust test=-2.10D+01 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-3.62291509D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11307 A7 2.25318 -0.00000 0.00000 -0.00000 -0.00000 2.25318 A8 1.95706 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1.84597 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 -0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 -0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 -0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 -0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 -0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 -0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 -0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00000 -0.00000 3.13751 D5 -2.86446 0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 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0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08437 -0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 -0.00000 -0.00000 3.05114 D69 3.06302 -0.00000 0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 -0.00000 -0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00000 -0.00000 0.08269 D72 -3.11815 -0.00000 0.00000 -0.00001 -0.00001 -3.11815 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13213 -0.00000 0.00000 0.00001 0.00001 -3.13212 D78 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D79 -3.09285 0.00000 0.00000 0.00006 0.00006 -3.09280 D80 0.04955 0.00000 0.00000 0.00006 0.00006 0.04961 D81 0.05901 0.00000 0.00000 0.00006 0.00006 0.05907 D82 -3.08177 0.00000 0.00000 0.00006 0.00006 -3.08171 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.621247D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200596 5.357297 7.722655 2 9 0 -0.349913 7.417961 1.469605 3 9 0 2.952306 10.149495 4.814117 4 8 0 2.729736 5.925648 5.047758 5 1 0 1.785125 5.732438 4.980043 6 7 0 5.158139 6.088274 1.631984 7 7 0 4.906021 8.150109 2.525590 8 7 0 4.745843 7.199215 3.471113 9 7 0 1.882673 7.727845 8.746253 10 7 0 -0.105225 9.146646 15.942551 11 6 0 5.151703 7.433656 1.444594 12 6 0 4.894488 5.980063 2.920981 13 6 0 4.414072 7.548997 4.828427 14 6 0 2.914217 7.317103 5.135081 15 6 0 2.014237 8.094533 4.123088 16 6 0 1.193726 7.391118 3.236048 17 6 0 0.433836 8.105590 2.322581 18 6 0 0.417236 9.501112 2.306405 19 6 0 1.256605 10.199068 3.160035 20 6 0 2.045125 9.486325 4.023920 21 6 0 2.562530 7.842268 6.470884 22 6 0 2.206048 7.121808 7.593364 23 6 0 1.769405 5.504774 9.340493 24 6 0 1.643078 6.851461 9.725530 25 6 0 1.270718 7.321068 11.068397 26 6 0 1.070128 6.427767 12.128691 27 6 0 0.716175 6.893109 13.384926 28 6 0 0.558540 8.268832 13.596120 29 6 0 0.758832 9.171482 12.542722 30 6 0 1.112034 8.695793 11.291382 31 6 0 0.192534 8.752920 14.890563 32 1 0 5.339639 7.900374 0.486931 33 1 0 4.803687 5.067487 3.491980 34 1 0 1.168350 6.308370 3.198590 35 1 0 -0.298572 9.996215 1.649605 36 1 0 2.576518 8.920320 6.595971 37 1 0 1.619087 4.621716 9.947160 38 1 0 1.191657 5.359522 11.987071 39 1 0 0.562604 6.197427 14.202347 40 1 0 0.636407 10.235966 12.710055 41 1 0 1.268356 9.385566 10.469739 42 1 0 4.668005 8.597181 4.970538 43 1 0 4.998700 6.932080 5.515108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060600 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799155 4.441008 4.571678 0.966543 0.000000 6 N 6.810115 5.668604 5.611166 4.194175 4.765852 7 N 6.490656 5.410730 3.612742 4.005718 4.648599 8 N 5.286450 5.479108 3.704671 2.858753 3.632377 9 N 2.601601 7.617747 4.740274 4.200511 4.263273 10 N 9.340378 14.577873 11.584311 11.709327 11.636443 11 C 7.241157 5.501696 4.854566 4.595955 5.169855 12 C 5.540846 5.628302 4.973952 3.035176 3.737539 13 C 4.252009 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617725 2.362279 2.463943 2.523165 16 C 5.027907 2.346032 3.632018 2.790917 2.478404 17 C 6.311526 1.347095 4.089987 4.177307 3.810503 18 C 7.048925 2.372398 3.624307 5.064249 4.818959 19 C 6.719477 3.629464 2.369356 4.898543 4.852066 20 C 5.545601 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803030 2.867072 2.393048 2.697842 22 C 1.769251 6.642369 4.177081 2.860972 2.989477 23 C 1.680796 8.372734 6.592479 4.418930 4.366417 24 C 2.560246 8.511947 6.059133 4.890757 4.877708 25 C 3.989368 9.735125 7.067090 6.350120 6.313194 26 C 4.673010 10.798756 8.420027 7.290133 7.217886 27 C 6.051738 11.974426 9.437325 8.631267 8.551717 28 C 6.758030 12.190227 9.294654 9.125738 9.065019 29 C 6.313456 11.265792 8.093156 8.402046 8.371046 30 C 5.006630 10.011866 6.888746 7.019509 7.004822 31 C 8.181777 13.498091 10.540471 10.550434 10.482273 32 H 8.287131 5.793909 5.429773 5.613580 6.125568 33 H 4.975810 6.014510 5.567986 2.730963 3.430483 34 H 4.736796 2.554546 4.532843 2.450270 1.971214 35 H 8.040357 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091036 2.197065 3.374685 3.660617 37 H 2.414053 9.141384 7.660414 5.190175 5.092496 38 H 4.382147 10.827313 8.803125 7.130235 7.041997 39 H 6.736115 12.823615 10.462714 9.411526 9.314594 40 H 7.149983 11.630206 8.229016 9.037237 9.019667 41 H 4.964121 9.353752 5.950239 6.595797 6.614314 42 H 4.915192 6.231099 2.319002 3.301506 4.064215 43 H 3.896484 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001855 6.929328 6.025304 0.000000 10 N 15.551494 14.356898 13.522651 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786720 14.303345 13 C 3.592297 2.430310 1.440389 4.667904 12.103730 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484952 3.304165 2.947599 4.639549 12.053993 16 C 4.470681 3.855121 3.565055 5.563307 12.892802 17 C 5.183196 4.477012 4.553466 6.595861 13.670331 18 C 5.880346 4.692808 5.039059 6.838393 13.650754 19 C 5.869883 4.233083 4.612013 6.140418 12.897864 20 C 5.192202 3.495024 3.581947 5.041733 12.115823 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833489 4.842468 1.342015 8.896678 23 C 8.440681 7.954814 6.795582 2.303909 7.769468 24 C 8.856839 8.010769 6.990409 1.335829 6.853888 25 C 10.279967 9.321067 8.355242 2.435634 5.383617 26 C 11.269781 10.483325 9.437143 3.713667 4.829004 27 C 12.590093 11.707264 10.705867 4.855387 3.506362 28 C 13.001988 11.894172 11.008785 5.056402 2.591694 29 C 12.161590 10.889688 10.103473 4.214295 3.507998 30 C 10.792316 9.567195 8.752195 2.829928 4.828909 31 C 14.406508 13.246618 12.391547 6.454448 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433987 33 H 2.151099 3.232173 2.132615 6.573980 13.991200 34 H 4.291982 4.220796 3.696800 5.770765 13.118168 35 H 6.711782 5.591355 6.048738 7.763101 14.319478 36 H 6.271078 4.752664 4.175274 2.554825 9.726331 37 H 9.155208 8.850604 7.639325 3.340612 7.706682 38 H 11.112691 10.540565 9.409477 4.073004 5.627613 39 H 13.384501 12.610507 11.561247 5.818395 3.488867 40 H 12.663849 11.238493 10.557810 4.853409 3.490797 41 H 10.203355 8.824311 8.115036 2.468973 5.647608 42 H 4.204853 2.496857 2.051497 4.771776 11.977926 43 H 3.976944 3.229459 2.076828 4.558855 11.818879 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177893 3.769867 2.560141 1.561567 0.000000 16 C 4.344733 3.973158 3.596001 2.563570 1.398167 17 C 4.845681 4.977285 4.736174 3.831991 2.395750 18 C 5.237583 5.728986 5.113321 4.359612 2.798074 19 C 5.075631 5.575961 4.447022 3.867067 2.435271 20 C 4.529591 4.650722 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825065 5.510214 3.564090 2.565697 3.609127 23 C 8.803735 7.155570 5.615323 4.720236 5.829932 24 C 9.012397 7.591633 5.669796 4.785900 5.750682 25 C 10.377491 9.017228 6.990697 6.156732 7.027687 26 C 11.481333 9.980386 8.107588 7.287124 8.231594 27 C 12.749024 11.304251 9.344426 8.548164 9.429211 28 C 13.017459 11.747234 9.604984 8.834262 9.585810 29 C 12.061749 10.948365 8.689279 7.934580 8.580564 30 C 10.717796 9.578401 7.347679 6.561151 7.249822 31 C 14.391938 13.155531 10.978041 10.229299 10.940319 32 H 1.081787 3.132148 4.452946 5.275241 4.931292 33 H 3.148279 1.080315 2.845309 3.366103 4.164414 34 H 4.495539 3.750860 3.837999 2.795637 2.181880 35 H 6.026130 6.686834 6.188926 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627046 7.870232 6.525514 5.665560 6.792379 38 H 11.451106 9.812749 8.150089 7.331379 8.366550 39 H 13.614270 12.086426 10.224036 9.433932 10.358460 40 H 12.455981 11.492169 9.143884 8.431395 8.956570 41 H 10.017164 9.040466 6.715125 5.953652 6.519438 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670021 4.969602 4.268685 2.993036 22 C 4.481464 5.647098 6.067361 5.479541 4.284597 23 C 6.415134 7.602570 8.202285 7.778009 6.647911 24 C 6.527367 7.605180 7.972877 7.379808 6.293847 25 C 7.833041 8.820723 9.069374 8.415776 7.410311 26 C 8.945525 9.968940 10.312567 9.731099 8.717381 27 C 10.172304 11.132174 11.385283 10.759639 9.804046 28 C 10.416569 11.275410 11.357647 10.636023 9.763157 29 C 9.485410 10.280711 10.247318 9.451906 8.621117 30 C 8.160714 9.013750 9.047712 8.270402 7.369641 31 C 11.776442 12.586954 12.608382 11.867134 11.047801 32 H 5.000558 5.242006 5.486611 5.394501 5.087175 33 H 4.300765 5.449143 6.348510 6.247007 5.236292 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837375 3.896540 2.686669 37 H 7.272519 8.466192 9.145168 8.792230 7.676634 38 H 8.983751 10.075592 10.557831 10.066876 9.009478 39 H 11.049114 12.032726 12.347020 11.765518 10.798847 40 H 9.907601 10.605619 10.431873 9.570209 8.831500 41 H 7.503977 8.289206 8.208397 7.354842 6.493236 42 H 4.066160 5.018120 5.097424 4.181102 2.926801 43 H 4.458997 5.692744 6.155121 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019872 4.726648 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403885 3.775190 2.420118 28 C 7.413967 6.329536 5.216950 4.262233 2.791923 29 C 6.472043 5.549030 4.971949 3.755124 2.420680 30 C 5.105844 4.165289 3.797461 2.476987 1.401704 31 C 8.794154 7.743634 6.621197 5.691853 4.221567 32 H 6.597227 7.805571 9.842308 10.005823 11.351614 33 H 4.647157 5.271557 6.603271 7.213124 8.658094 34 H 3.873563 4.588304 6.223344 6.566678 7.935358 35 H 6.005841 7.061417 9.143267 8.881444 9.916286 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202551 4.841416 2.712797 2.746677 2.167458 39 H 8.153571 6.872703 5.057051 4.651567 3.403768 40 H 6.954638 6.192114 5.917923 4.623381 3.405000 41 H 4.477443 3.778544 4.072689 2.667574 2.149547 42 H 2.693318 3.888081 6.087806 5.899803 7.096049 43 H 2.770717 3.486266 5.205681 5.384640 6.699864 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487109 13.738605 13.958707 12.959228 11.629338 33 H 9.506977 10.858684 11.417685 10.729378 9.360747 34 H 8.931440 10.213120 10.598297 9.781509 8.437787 35 H 11.154300 12.180999 12.101145 10.975348 9.830807 36 H 6.252442 7.325323 7.314284 6.223416 4.923618 37 H 2.884832 4.218140 5.266984 5.308233 4.319970 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300015 9.451071 9.560135 8.541044 7.253119 43 H 7.708923 8.959663 9.316903 8.507570 7.182075 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836387 4.164470 0.000000 34 H 11.984585 5.223717 3.852472 0.000000 35 H 13.308265 6.126483 7.329377 4.260448 0.000000 36 H 8.632013 6.781998 5.425806 4.510811 5.821532 37 H 6.598419 10.681200 7.211778 6.970736 10.070356 38 H 4.576424 12.486589 9.235726 8.839585 11.427288 39 H 2.672291 14.623020 11.574779 11.020976 13.143201 40 H 2.674147 13.303388 11.360119 10.304219 11.102487 41 H 4.593617 10.882903 8.934959 7.896122 8.979027 42 H 10.883979 4.586868 3.829267 4.541590 6.136186 43 H 10.691765 5.131900 2.758222 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607654 2.210948 0.000000 39 H 8.326281 4.658931 2.450559 0.000000 40 H 6.548051 6.333960 4.960918 4.306063 0.000000 41 H 4.115072 4.805243 4.303163 4.959302 2.478216 42 H 2.668477 7.061656 8.473440 10.384577 8.879163 43 H 3.314865 6.033460 7.671560 9.781962 9.039498 41 42 43 41 H 0.000000 42 H 6.513093 0.000000 43 H 6.669589 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473383374 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000055 0.000031 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1768. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3364 2697. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2507. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2381 1525. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000188 0.000000068 0.000000159 2 9 -0.000001544 -0.000000403 0.000000725 3 9 -0.000000534 -0.000000187 -0.000000434 4 8 -0.000000558 -0.000000142 -0.000000009 5 1 -0.000000610 -0.000000165 0.000000278 6 7 -0.000001522 -0.000000522 -0.000000686 7 7 -0.000001207 -0.000000405 -0.000000785 8 7 -0.000000995 -0.000000319 -0.000000701 9 7 0.000000491 0.000000147 0.000000138 10 7 0.000002569 0.000000830 0.000000491 11 6 -0.000001552 -0.000000610 -0.000000799 12 6 -0.000001145 -0.000000430 -0.000000670 13 6 -0.000000528 -0.000000219 -0.000000649 14 6 -0.000000545 -0.000000228 -0.000000205 15 6 -0.000000793 -0.000000191 -0.000000045 16 6 -0.000001028 -0.000000327 0.000000318 17 6 -0.000001245 -0.000000349 0.000000456 18 6 -0.000001278 -0.000000342 0.000000321 19 6 -0.000000987 -0.000000273 0.000000014 20 6 -0.000000730 -0.000000299 -0.000000128 21 6 -0.000000109 -0.000000019 -0.000000082 22 6 0.000000175 0.000000023 -0.000000022 23 6 0.000000636 0.000000214 0.000000310 24 6 0.000000828 0.000000287 0.000000140 25 6 0.000001141 0.000000365 0.000000260 26 6 0.000001415 0.000000485 0.000000435 27 6 0.000001797 0.000000552 0.000000439 28 6 0.000001883 0.000000625 0.000000408 29 6 0.000001643 0.000000511 0.000000230 30 6 0.000001262 0.000000425 0.000000218 31 6 0.000002277 0.000000736 0.000000469 32 1 -0.000001798 -0.000000628 -0.000000906 33 1 -0.000001019 -0.000000364 -0.000000542 34 1 -0.000001060 -0.000000287 0.000000379 35 1 -0.000001393 -0.000000378 0.000000484 36 1 -0.000000053 -0.000000049 -0.000000227 37 1 0.000000773 0.000000290 0.000000386 38 1 0.000001348 0.000000477 0.000000479 39 1 0.000002003 0.000000666 0.000000573 40 1 0.000001699 0.000000544 0.000000206 41 1 0.000001052 0.000000324 0.000000105 42 1 -0.000000540 -0.000000233 -0.000000788 43 1 -0.000000407 -0.000000197 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002569 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000019 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= -1.91D-11 DEPred=-5.62D-12 R= 3.40D+00 Trust test= 3.40D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-6.03649963D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609782D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25318 A8 1.95705 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 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-3.13896 D63 -3.10807 -0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08496 -0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 0.00000 0.00000 -0.00000 -0.00000 0.08437 D66 -3.00578 -0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 -0.00000 0.00000 -0.00000 -0.00000 -0.03646 D68 3.05114 0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08269 -0.00000 0.00000 0.00000 0.00000 0.08270 D72 -3.11815 0.00000 0.00000 0.00001 0.00001 -3.11815 D73 -3.06582 -0.00000 0.00000 0.00000 0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D76 3.13500 -0.00000 0.00000 0.00000 0.00000 3.13500 D77 -3.13212 0.00000 0.00000 -0.00001 -0.00001 -3.13213 D78 -0.00026 -0.00000 0.00000 -0.00001 -0.00001 -0.00026 D79 -3.09280 -0.00000 0.00000 -0.00007 -0.00007 -3.09287 D80 0.04961 -0.00000 0.00000 -0.00007 -0.00007 0.04954 D81 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0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-8.727174D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200627 5.357295 7.722662 2 9 0 -0.349927 7.417927 1.469626 3 9 0 2.952292 10.149495 4.814112 4 8 0 2.729757 5.925646 5.047762 5 1 0 1.785147 5.732427 4.980054 6 7 0 5.158139 6.088297 1.631972 7 7 0 4.906012 8.150129 2.525583 8 7 0 4.745845 7.199232 3.471106 9 7 0 1.882682 7.727842 8.746254 10 7 0 -0.105246 9.146655 15.942541 11 6 0 5.151693 7.433679 1.444584 12 6 0 4.894496 5.980082 2.920970 13 6 0 4.414078 7.549010 4.828421 14 6 0 2.914226 7.317102 5.135082 15 6 0 2.014235 8.094524 4.123093 16 6 0 1.193724 7.391099 3.236060 17 6 0 0.433823 8.105564 2.322595 18 6 0 0.417213 9.501086 2.306415 19 6 0 1.256582 10.199050 3.160038 20 6 0 2.045112 9.486315 4.023921 21 6 0 2.562540 7.842267 6.470886 22 6 0 2.206064 7.121806 7.593367 23 6 0 1.769430 5.504771 9.340499 24 6 0 1.643090 6.851458 9.725533 25 6 0 1.270722 7.321067 11.068397 26 6 0 1.070048 6.427763 12.128673 27 6 0 0.716090 6.893108 13.384904 28 6 0 0.558531 8.268836 13.596115 29 6 0 0.758905 9.171490 12.542735 30 6 0 1.112112 8.695799 11.291398 31 6 0 0.192519 8.752928 14.890555 32 1 0 5.339621 7.900400 0.486922 33 1 0 4.803705 5.067504 3.491968 34 1 0 1.168356 6.308352 3.198605 35 1 0 -0.298602 9.996182 1.649618 36 1 0 2.576521 8.920319 6.595972 37 1 0 1.619123 4.621713 9.947167 38 1 0 1.191511 5.359512 11.987040 39 1 0 0.562453 6.197422 14.202311 40 1 0 0.636540 10.235979 12.710081 41 1 0 1.268498 9.385574 10.469769 42 1 0 4.668002 8.597196 4.970531 43 1 0 4.998715 6.932097 5.515099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060594 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951203 4.236155 0.000000 5 H 2.799151 4.441008 4.571679 0.966543 0.000000 6 N 6.810121 5.668603 5.611159 4.194176 4.765854 7 N 6.490659 5.410735 3.612735 4.005720 4.648602 8 N 5.286455 5.479109 3.704666 2.858755 3.632378 9 N 2.601601 7.617736 4.740275 4.200511 4.263269 10 N 9.340380 14.577847 11.584306 11.709327 11.636437 11 C 7.241162 5.501699 4.854558 4.595958 5.169858 12 C 5.540852 5.628300 4.973946 3.035177 3.737540 13 C 4.252013 5.830474 2.983210 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525932 3.617724 2.362279 2.463943 2.523165 16 C 5.027903 2.346032 3.632018 2.790917 2.478404 17 C 6.311521 1.347095 4.089987 4.177306 3.810504 18 C 7.048922 2.372398 3.624307 5.064249 4.818960 19 C 6.719475 3.629464 2.369356 4.898543 4.852067 20 C 5.545600 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803028 2.867073 2.393048 2.697841 22 C 1.769250 6.642363 4.177082 2.860971 2.989474 23 C 1.680796 8.372722 6.592480 4.418931 4.366412 24 C 2.560247 8.511932 6.059134 4.890758 4.877703 25 C 3.989369 9.735106 7.067090 6.350120 6.313188 26 C 4.673012 10.798705 8.420031 7.290134 7.217868 27 C 6.051740 11.974376 9.437327 8.631267 8.551700 28 C 6.758032 12.190204 9.294651 9.125738 9.065013 29 C 6.313458 11.265799 8.093149 8.402046 8.371050 30 C 5.006630 10.011879 6.888739 7.019509 7.004828 31 C 8.181779 13.498066 10.540467 10.550434 10.482267 32 H 8.287135 5.793914 5.429764 5.613583 6.125571 33 H 4.975818 6.014505 5.567982 2.730963 3.430482 34 H 4.736791 2.554546 4.532843 2.450270 1.971213 35 H 8.040354 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091034 2.197066 3.374685 3.660617 37 H 2.414052 9.141371 7.660415 5.190175 5.092491 38 H 4.382150 10.827239 8.803135 7.130237 7.041969 39 H 6.736117 12.823546 10.462719 9.411526 9.314571 40 H 7.149984 11.630234 8.229004 9.037237 9.019678 41 H 4.964121 9.353797 5.950227 6.595797 6.614332 42 H 4.915194 6.231101 2.319000 3.301506 4.064215 43 H 3.896490 6.723827 3.876967 2.525770 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929329 6.025307 0.000000 10 N 15.551500 14.356898 13.522656 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205803 1.345761 6.786724 14.303353 13 C 3.592297 2.430310 1.440389 4.667908 12.103735 14 C 4.337844 3.386832 2.477406 3.778009 11.369504 15 C 4.484949 3.304165 2.947598 4.639545 12.053983 16 C 4.470680 3.855125 3.565056 5.563299 12.892786 17 C 5.183193 4.477015 4.553465 6.595852 13.670310 18 C 5.880339 4.692807 5.039057 6.838386 13.650733 19 C 5.869874 4.233078 4.612009 6.140414 12.897848 20 C 5.192195 3.495019 3.581943 5.041730 12.115812 21 C 5.764428 4.599137 3.765501 2.377520 9.926265 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440689 7.954818 6.795588 2.303909 7.769471 24 C 8.856845 8.010773 6.990415 1.335829 6.853889 25 C 10.279973 9.321070 8.355248 2.435633 5.383617 26 C 11.269803 10.483344 9.437167 3.713669 4.829004 27 C 12.590113 11.707280 10.705888 4.855388 3.506362 28 C 13.001994 11.894173 11.008790 5.056401 2.591694 29 C 12.161582 10.889674 10.103462 4.214292 3.507998 30 C 10.792308 9.567180 8.752183 2.829925 4.828909 31 C 14.406514 13.246619 12.391552 6.454446 1.162050 32 H 2.151231 2.099171 3.122429 8.955265 16.433985 33 H 2.151099 3.232173 2.132615 6.573986 13.991212 34 H 4.291985 4.220803 3.696803 5.770756 13.118152 35 H 6.711773 5.591353 6.048735 7.763093 14.319453 36 H 6.271076 4.752661 4.175272 2.554824 9.726327 37 H 9.155215 8.850608 7.639330 3.340613 7.706689 38 H 11.112727 10.540599 9.409516 4.073008 5.627612 39 H 13.384530 12.610533 11.561278 5.818397 3.488867 40 H 12.663831 11.238468 10.557788 4.853405 3.490798 41 H 10.203333 8.824281 8.115006 2.468967 5.647608 42 H 4.204853 2.496856 2.051497 4.771779 11.977929 43 H 3.976945 3.229458 2.076828 4.558863 11.818892 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769863 2.560141 1.561567 0.000000 16 C 4.344735 3.973156 3.596002 2.563570 1.398167 17 C 4.845681 4.977281 4.736174 3.831991 2.395749 18 C 5.237578 5.728979 5.113321 4.359612 2.798073 19 C 5.075622 5.575953 4.447021 3.867067 2.435270 20 C 4.529585 4.650716 3.164233 2.587571 1.395662 21 C 5.668718 4.637635 2.492365 1.477787 2.424130 22 C 6.825066 5.510217 3.564092 2.565697 3.609125 23 C 8.803741 7.155579 5.615329 4.720236 5.829928 24 C 9.012402 7.591641 5.669802 4.785901 5.750677 25 C 10.377494 9.017236 6.990704 6.156732 7.027681 26 C 11.481352 9.980411 8.107614 7.287128 8.231579 27 C 12.749041 11.304274 9.344449 8.548166 9.429195 28 C 13.017462 11.747242 9.604990 8.834261 9.585802 29 C 12.061738 10.948359 8.689267 7.934575 8.580564 30 C 10.717784 9.578393 7.347664 6.561146 7.249824 31 C 14.391940 13.155539 10.978046 10.229298 10.940309 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845310 3.366102 4.164410 34 H 4.495545 3.750861 3.838001 2.795637 2.181880 35 H 6.026124 6.686827 6.188925 5.445016 3.883761 36 H 5.947975 5.246298 2.895054 2.195119 2.667064 37 H 9.627051 7.870240 6.525519 5.665560 6.792375 38 H 11.451139 9.812789 8.150132 7.331387 8.366530 39 H 13.614295 12.086459 10.224070 9.433936 10.358440 40 H 12.455958 11.492151 9.143858 8.431388 8.956574 41 H 10.017138 9.040443 6.715091 5.953645 6.519450 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765267 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541371 4.670019 4.969601 4.268685 2.993037 22 C 4.481459 5.647093 6.067357 5.479540 4.284595 23 C 6.415126 7.602561 8.202277 7.778005 6.647909 24 C 6.527357 7.605168 7.972867 7.379802 6.293844 25 C 7.833028 8.820708 9.069360 8.415767 7.410306 26 C 8.945495 9.968899 10.312529 9.731075 8.717368 27 C 10.172274 11.132134 11.385245 10.759613 9.804032 28 C 10.416555 11.275391 11.357629 10.636009 9.763149 29 C 9.485413 10.280716 10.247323 9.451908 8.621116 30 C 8.160721 9.013760 9.047723 8.270408 7.369642 31 C 11.776427 12.586934 12.608362 11.867119 11.047791 32 H 5.000561 5.242007 5.486606 5.394492 5.087168 33 H 4.300761 5.449138 6.348503 6.247000 5.236287 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395629 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896541 2.686670 37 H 7.272511 8.466182 9.145160 8.792226 7.676631 38 H 8.983707 10.075534 10.557778 10.066843 9.009462 39 H 11.049073 12.032672 12.346968 11.765485 10.798829 40 H 9.907616 10.605641 10.431895 9.570221 8.831503 41 H 7.504003 8.289243 8.208434 7.354866 6.493246 42 H 4.066162 5.018121 5.097425 4.181101 2.926800 43 H 4.458998 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556027 1.470536 0.000000 26 C 6.019876 4.726651 3.019100 2.506587 1.400873 27 C 7.218998 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216953 4.262233 2.791924 29 C 6.472038 5.549028 4.971951 3.755124 2.420680 30 C 5.105839 4.165287 3.797464 2.476987 1.401704 31 C 8.794152 7.743634 6.621200 5.691853 4.221568 32 H 6.597226 7.805572 9.842313 10.005826 11.351616 33 H 4.647158 5.271562 6.603282 7.213134 8.658105 34 H 3.873561 4.588299 6.223334 6.566668 7.935345 35 H 6.005840 7.061413 9.143259 8.881433 9.916271 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943646 38 H 6.202559 4.841421 2.712798 2.746678 2.167458 39 H 8.153575 6.872705 5.057052 4.651568 3.403768 40 H 6.954630 6.192111 5.917926 4.623381 3.405000 41 H 4.477433 3.778540 4.072691 2.667574 2.149547 42 H 2.693317 3.888082 6.087810 5.899808 7.096055 43 H 2.770719 3.486271 5.205692 5.384652 6.699877 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487125 13.738618 13.958707 12.959215 11.629325 33 H 9.507006 10.858711 11.417697 10.729375 9.360741 34 H 8.931407 10.213089 10.598283 9.781512 8.437794 35 H 11.154256 12.180953 12.101124 10.975356 9.830821 36 H 6.252446 7.325326 7.314281 6.223408 4.923609 37 H 2.884834 4.218144 5.266990 5.308240 4.319976 38 H 1.084423 2.128841 3.384369 3.876482 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300043 9.451096 9.560139 8.541026 7.253098 43 H 7.708965 8.959701 9.316915 8.507557 7.182058 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836400 4.164470 0.000000 34 H 11.984569 5.223724 3.852470 0.000000 35 H 13.308242 6.126477 7.329369 4.260449 0.000000 36 H 8.632009 6.781994 5.425806 4.510810 5.821532 37 H 6.598425 10.681205 7.211787 6.970727 10.070348 38 H 4.576423 12.486619 9.235771 8.839538 11.427224 39 H 2.672291 14.623042 11.574816 11.020933 13.143139 40 H 2.674147 13.303365 11.360105 10.304235 11.102515 41 H 4.593617 10.882878 8.934938 7.896148 8.979071 42 H 10.883982 4.586867 3.829268 4.541592 6.136186 43 H 10.691778 5.131900 2.758223 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607663 2.210946 0.000000 39 H 8.326285 4.658933 2.450557 0.000000 40 H 6.548039 6.333967 4.960918 4.306063 0.000000 41 H 4.115057 4.805249 4.303163 4.959302 2.478216 42 H 2.668475 7.061659 8.473487 10.384614 8.879129 43 H 3.314866 6.033468 7.671626 9.782015 9.039467 41 42 43 41 H 0.000000 42 H 6.513048 0.000000 43 H 6.669544 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167520 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475804151 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.000068 -0.000038 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3066. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2681 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3066. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2902 2714. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000150 0.000000064 0.000000207 2 9 -0.000001513 -0.000000400 0.000000713 3 9 -0.000000521 -0.000000226 -0.000000460 4 8 -0.000000574 -0.000000216 -0.000000026 5 1 -0.000000559 -0.000000143 0.000000250 6 7 -0.000001516 -0.000000540 -0.000000733 7 7 -0.000001224 -0.000000488 -0.000000870 8 7 -0.000000952 -0.000000423 -0.000000670 9 7 0.000000553 0.000000181 -0.000000014 10 7 0.000002579 0.000000835 0.000000515 11 6 -0.000001517 -0.000000459 -0.000000857 12 6 -0.000001174 -0.000000395 -0.000000586 13 6 -0.000000658 -0.000000253 -0.000000593 14 6 -0.000000452 -0.000000110 -0.000000161 15 6 -0.000000737 -0.000000273 0.000000053 16 6 -0.000001047 -0.000000249 0.000000252 17 6 -0.000001314 -0.000000361 0.000000416 18 6 -0.000001198 -0.000000355 0.000000331 19 6 -0.000000972 -0.000000333 0.000000063 20 6 -0.000000789 -0.000000163 -0.000000125 21 6 -0.000000124 -0.000000082 -0.000000200 22 6 0.000000187 0.000000107 0.000000088 23 6 0.000000617 0.000000231 0.000000269 24 6 0.000000694 0.000000216 0.000000300 25 6 0.000001186 0.000000395 0.000000292 26 6 0.000001464 0.000000473 0.000000354 27 6 0.000001805 0.000000620 0.000000495 28 6 0.000001909 0.000000602 0.000000356 29 6 0.000001593 0.000000541 0.000000277 30 6 0.000001251 0.000000361 0.000000177 31 6 0.000002248 0.000000743 0.000000463 32 1 -0.000001787 -0.000000636 -0.000000932 33 1 -0.000001028 -0.000000351 -0.000000503 34 1 -0.000001091 -0.000000301 0.000000400 35 1 -0.000001443 -0.000000399 0.000000482 36 1 -0.000000055 -0.000000023 -0.000000235 37 1 0.000000781 0.000000255 0.000000432 38 1 0.000001391 0.000000441 0.000000448 39 1 0.000002018 0.000000667 0.000000569 40 1 0.000001686 0.000000528 0.000000200 41 1 0.000001033 0.000000334 0.000000089 42 1 -0.000000490 -0.000000225 -0.000000790 43 1 -0.000000409 -0.000000186 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002579 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000025 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= 4.37D-11 DEPred=-8.73D-12 R=-5.00D+00 Trust test=-5.00D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.15258097D-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: 0.41428 0.58572 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 -0.00000 0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 -0.00000 0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 0.00000 2.59601 R5 1.82650 -0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 -0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 -0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 -0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 -0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92595 -0.00000 -0.00000 0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 -0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 0.00000 2.04788 R27 2.63752 -0.00000 -0.00000 0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 -0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 -0.00000 -0.00000 -0.00000 2.60899 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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=-1.144805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200609 5.357296 7.722658 2 9 0 -0.349919 7.417947 1.469613 3 9 0 2.952300 10.149495 4.814115 4 8 0 2.729744 5.925647 5.047760 5 1 0 1.785134 5.732433 4.980048 6 7 0 5.158139 6.088283 1.631979 7 7 0 4.906017 8.150117 2.525587 8 7 0 4.745844 7.199222 3.471110 9 7 0 1.882677 7.727844 8.746253 10 7 0 -0.105233 9.146649 15.942547 11 6 0 5.151699 7.433666 1.444590 12 6 0 4.894491 5.980071 2.920976 13 6 0 4.414074 7.549003 4.828425 14 6 0 2.914220 7.317102 5.135081 15 6 0 2.014236 8.094529 4.123090 16 6 0 1.193725 7.391110 3.236053 17 6 0 0.433831 8.105579 2.322587 18 6 0 0.417226 9.501101 2.306409 19 6 0 1.256596 10.199060 3.160036 20 6 0 2.045120 9.486321 4.023920 21 6 0 2.562534 7.842268 6.470885 22 6 0 2.206055 7.121808 7.593365 23 6 0 1.769415 5.504773 9.340495 24 6 0 1.643083 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070095 6.427765 12.128684 27 6 0 0.716140 6.893108 13.384917 28 6 0 0.558536 8.268833 13.596118 29 6 0 0.758862 9.171485 12.542727 30 6 0 1.112066 8.695795 11.291389 31 6 0 0.192528 8.752923 14.890559 32 1 0 5.339632 7.900385 0.486927 33 1 0 4.803694 5.067494 3.491975 34 1 0 1.168352 6.308362 3.198596 35 1 0 -0.298584 9.996202 1.649610 36 1 0 2.576519 8.920320 6.595971 37 1 0 1.619103 4.621715 9.947163 38 1 0 1.191597 5.359518 11.987059 39 1 0 0.562542 6.197425 14.202332 40 1 0 0.636462 10.235971 12.710066 41 1 0 1.268415 9.385569 10.469752 42 1 0 4.668004 8.597187 4.970535 43 1 0 4.998706 6.932087 5.515105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060598 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799153 4.441008 4.571678 0.966543 0.000000 6 N 6.810117 5.668604 5.611163 4.194175 4.765853 7 N 6.490657 5.410732 3.612739 4.005719 4.648600 8 N 5.286452 5.479108 3.704669 2.858754 3.632377 9 N 2.601601 7.617743 4.740275 4.200511 4.263272 10 N 9.340379 14.577863 11.584309 11.709327 11.636440 11 C 7.241159 5.501697 4.854563 4.595956 5.169856 12 C 5.540848 5.628301 4.973950 3.035177 3.737539 13 C 4.252010 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617725 2.362279 2.463943 2.523165 16 C 5.027906 2.346032 3.632018 2.790917 2.478405 17 C 6.311524 1.347095 4.089987 4.177307 3.810504 18 C 7.048924 2.372398 3.624307 5.064249 4.818960 19 C 6.719476 3.629464 2.369356 4.898543 4.852067 20 C 5.545601 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803029 2.867072 2.393048 2.697842 22 C 1.769251 6.642367 4.177081 2.860971 2.989476 23 C 1.680796 8.372729 6.592479 4.418930 4.366415 24 C 2.560246 8.511941 6.059133 4.890757 4.877706 25 C 3.989369 9.735117 7.067090 6.350120 6.313191 26 C 4.673011 10.798735 8.420029 7.290133 7.217878 27 C 6.051739 11.974406 9.437326 8.631267 8.551710 28 C 6.758031 12.190218 9.294653 9.125738 9.065017 29 C 6.313457 11.265795 8.093153 8.402046 8.371047 30 C 5.006630 10.011871 6.888743 7.019509 7.004824 31 C 8.181778 13.498081 10.540469 10.550434 10.482271 32 H 8.287132 5.793911 5.429770 5.613581 6.125569 33 H 4.975813 6.014508 5.567984 2.730963 3.430483 34 H 4.736794 2.554546 4.532843 2.450270 1.971214 35 H 8.040356 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091035 2.197065 3.374685 3.660617 37 H 2.414053 9.141379 7.660415 5.190175 5.092494 38 H 4.382148 10.827283 8.803129 7.130236 7.041985 39 H 6.736116 12.823587 10.462716 9.411526 9.314584 40 H 7.149983 11.630218 8.229011 9.037237 9.019672 41 H 4.964121 9.353771 5.950234 6.595797 6.614322 42 H 4.915192 6.231100 2.319001 3.301506 4.064215 43 H 3.896486 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929328 6.025305 0.000000 10 N 15.551496 14.356898 13.522653 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205802 1.345761 6.786722 14.303348 13 C 3.592297 2.430310 1.440389 4.667905 12.103732 14 C 4.337844 3.386831 2.477406 3.778010 11.369505 15 C 4.484951 3.304165 2.947598 4.639548 12.053989 16 C 4.470681 3.855122 3.565056 5.563304 12.892796 17 C 5.183195 4.477013 4.553465 6.595857 13.670323 18 C 5.880343 4.692807 5.039058 6.838391 13.650746 19 C 5.869879 4.233081 4.612011 6.140417 12.897858 20 C 5.192199 3.495022 3.581945 5.041732 12.115818 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732095 5.833489 4.842469 1.342015 8.896677 23 C 8.440684 7.954816 6.795584 2.303909 7.769469 24 C 8.856841 8.010771 6.990411 1.335829 6.853888 25 C 10.279969 9.321068 8.355244 2.435633 5.383617 26 C 11.269790 10.483333 9.437153 3.713668 4.829004 27 C 12.590101 11.707271 10.705876 4.855388 3.506362 28 C 13.001990 11.894172 11.008787 5.056402 2.591694 29 C 12.161587 10.889682 10.103469 4.214294 3.507998 30 C 10.792313 9.567189 8.752190 2.829927 4.828909 31 C 14.406511 13.246618 12.391549 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573983 13.991205 34 H 4.291983 4.220798 3.696801 5.770762 13.118162 35 H 6.711778 5.591354 6.048737 7.763098 14.319468 36 H 6.271077 4.752663 4.175273 2.554825 9.726330 37 H 9.155211 8.850605 7.639327 3.340612 7.706685 38 H 11.112706 10.540579 9.409493 4.073006 5.627612 39 H 13.384513 12.610518 11.561260 5.818396 3.488867 40 H 12.663841 11.238483 10.557801 4.853407 3.490798 41 H 10.203346 8.824298 8.115023 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771777 11.977927 43 H 3.976944 3.229458 2.076828 4.558858 11.818885 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344733 3.973157 3.596002 2.563570 1.398167 17 C 4.845681 4.977283 4.736174 3.831991 2.395750 18 C 5.237581 5.728983 5.113321 4.359612 2.798074 19 C 5.075627 5.575957 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510215 3.564091 2.565697 3.609126 23 C 8.803737 7.155574 5.615325 4.720236 5.829931 24 C 9.012399 7.591636 5.669798 4.785901 5.750680 25 C 10.377492 9.017231 6.990700 6.156732 7.027684 26 C 11.481341 9.980397 8.107598 7.287125 8.231588 27 C 12.749031 11.304261 9.344435 8.548165 9.429204 28 C 13.017460 11.747237 9.604987 8.834262 9.585807 29 C 12.061744 10.948363 8.689274 7.934578 8.580564 30 C 10.717791 9.578398 7.347673 6.561149 7.249823 31 C 14.391939 13.155535 10.978043 10.229298 10.940315 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495541 3.750861 3.838000 2.795637 2.181880 35 H 6.026127 6.686831 6.188926 5.445016 3.883761 36 H 5.947976 5.246298 2.895055 2.195119 2.667064 37 H 9.627048 7.870235 6.525516 5.665560 6.792378 38 H 11.451120 9.812765 8.150107 7.331382 8.366542 39 H 13.614281 12.086439 10.224050 9.433934 10.358452 40 H 12.455971 11.492161 9.143873 8.431392 8.956572 41 H 10.017153 9.040457 6.715111 5.953649 6.519443 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670020 4.969601 4.268685 2.993037 22 C 4.481462 5.647096 6.067360 5.479541 4.284596 23 C 6.415131 7.602567 8.202282 7.778007 6.647910 24 C 6.527363 7.605175 7.972873 7.379806 6.293846 25 C 7.833036 8.820717 9.069368 8.415772 7.410309 26 C 8.945513 9.968923 10.312552 9.731089 8.717375 27 C 10.172292 11.132157 11.385268 10.759628 9.804040 28 C 10.416564 11.275403 11.357640 10.636018 9.763154 29 C 9.485411 10.280714 10.247321 9.451907 8.621117 30 C 8.160717 9.013754 9.047717 8.270405 7.369642 31 C 11.776436 12.586946 12.608375 11.867129 11.047797 32 H 5.000559 5.242007 5.486609 5.394497 5.087172 33 H 4.300763 5.449141 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849405 4.837375 3.896541 2.686669 37 H 7.272516 8.466188 9.145165 8.792229 7.676633 38 H 8.983733 10.075568 10.557810 10.066863 9.009472 39 H 11.049097 12.032704 12.346999 11.765505 10.798840 40 H 9.907608 10.605628 10.431882 9.570214 8.831501 41 H 7.503988 8.289222 8.208413 7.354852 6.493240 42 H 4.066161 5.018120 5.097425 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805572 9.842310 10.005824 11.351615 33 H 4.647158 5.271559 6.603276 7.213128 8.658099 34 H 3.873562 4.588302 6.223340 6.566674 7.935353 35 H 6.005841 7.061415 9.143264 8.881440 9.916280 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202555 4.841418 2.712797 2.746677 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477439 3.778542 4.072690 2.667574 2.149547 42 H 2.693317 3.888082 6.087807 5.899805 7.096051 43 H 2.770718 3.486268 5.205685 5.384645 6.699869 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487115 13.738610 13.958707 12.959223 11.629332 33 H 9.506989 10.858695 11.417690 10.729377 9.360745 34 H 8.931427 10.213107 10.598291 9.781510 8.437790 35 H 11.154282 12.180980 12.101136 10.975352 9.830813 36 H 6.252443 7.325324 7.314283 6.223413 4.923614 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300026 9.451081 9.560137 8.541036 7.253110 43 H 7.708940 8.959678 9.316908 8.507565 7.182067 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836392 4.164470 0.000000 34 H 11.984578 5.223720 3.852471 0.000000 35 H 13.308256 6.126480 7.329373 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821532 37 H 6.598422 10.681202 7.211782 6.970732 10.070353 38 H 4.576424 12.486601 9.235744 8.839566 11.427262 39 H 2.672291 14.623029 11.574794 11.020958 13.143176 40 H 2.674147 13.303378 11.360113 10.304226 11.102499 41 H 4.593617 10.882893 8.934950 7.896133 8.979045 42 H 10.883980 4.586868 3.829267 4.541591 6.136186 43 H 10.691770 5.131900 2.758222 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607658 2.210947 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548046 6.333963 4.960918 4.306063 0.000000 41 H 4.115066 4.805246 4.303163 4.959302 2.478216 42 H 2.668477 7.061657 8.473459 10.384592 8.879149 43 H 3.314865 6.033463 7.671587 9.781984 9.039485 41 42 43 41 H 0.000000 42 H 6.513074 0.000000 43 H 6.669571 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167521 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474367079 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000040 0.000022 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1779 1273. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2988 859. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000170 0.000000072 0.000000190 2 9 -0.000001530 -0.000000403 0.000000720 3 9 -0.000000508 -0.000000188 -0.000000429 4 8 -0.000000564 -0.000000172 -0.000000014 5 1 -0.000000591 -0.000000158 0.000000264 6 7 -0.000001518 -0.000000517 -0.000000722 7 7 -0.000001216 -0.000000457 -0.000000810 8 7 -0.000000976 -0.000000347 -0.000000686 9 7 0.000000518 0.000000169 0.000000059 10 7 0.000002572 0.000000833 0.000000502 11 6 -0.000001536 -0.000000557 -0.000000827 12 6 -0.000001159 -0.000000406 -0.000000628 13 6 -0.000000583 -0.000000238 -0.000000636 14 6 -0.000000508 -0.000000160 -0.000000191 15 6 -0.000000769 -0.000000254 -0.000000001 16 6 -0.000001029 -0.000000287 0.000000296 17 6 -0.000001271 -0.000000338 0.000000442 18 6 -0.000001244 -0.000000356 0.000000327 19 6 -0.000000999 -0.000000281 0.000000014 20 6 -0.000000769 -0.000000267 -0.000000133 21 6 -0.000000117 -0.000000050 -0.000000133 22 6 0.000000179 0.000000053 0.000000034 23 6 0.000000633 0.000000213 0.000000279 24 6 0.000000772 0.000000251 0.000000203 25 6 0.000001159 0.000000384 0.000000272 26 6 0.000001427 0.000000470 0.000000418 27 6 0.000001789 0.000000610 0.000000471 28 6 0.000001889 0.000000611 0.000000407 29 6 0.000001623 0.000000511 0.000000273 30 6 0.000001262 0.000000411 0.000000200 31 6 0.000002277 0.000000725 0.000000426 32 1 -0.000001794 -0.000000632 -0.000000915 33 1 -0.000001023 -0.000000366 -0.000000521 34 1 -0.000001074 -0.000000290 0.000000389 35 1 -0.000001410 -0.000000390 0.000000488 36 1 -0.000000054 -0.000000037 -0.000000230 37 1 0.000000776 0.000000275 0.000000408 38 1 0.000001364 0.000000458 0.000000461 39 1 0.000002007 0.000000667 0.000000562 40 1 0.000001699 0.000000536 0.000000200 41 1 0.000001049 0.000000328 0.000000098 42 1 -0.000000518 -0.000000231 -0.000000788 43 1 -0.000000407 -0.000000193 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002572 RMS 0.000000790 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 0.000000007 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 DE= -3.50D-11 DEPred=-1.14D-11 R= 3.06D+00 Trust test= 3.06D+00 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.17760935D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 -0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 -0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 -0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 -0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 -0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 -0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 -0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 -0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 -0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 -0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 -0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00000 0.00000 3.13751 D5 -2.86446 -0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 0.00000 0.00000 -0.00000 -0.00000 1.31340 D8 0.00213 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-3.10807 -0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08496 -0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 -0.00000 0.00000 -0.00000 -0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 -0.00000 -0.00000 3.05114 D69 3.06302 0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08270 -0.00000 0.00000 0.00000 0.00000 0.08270 D72 -3.11815 -0.00000 0.00000 0.00000 0.00000 -3.11815 D73 -3.06582 -0.00000 0.00000 0.00000 0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D76 3.13500 0.00000 0.00000 0.00000 0.00000 3.13500 D77 -3.13213 -0.00000 0.00000 -0.00000 -0.00000 -3.13213 D78 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D79 -3.09283 -0.00000 0.00000 -0.00003 -0.00003 -3.09286 D80 0.04958 -0.00000 0.00000 -0.00003 -0.00003 0.04954 D81 0.05904 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-0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.965498D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200623 5.357295 7.722661 2 9 0 -0.349927 7.417931 1.469626 3 9 0 2.952294 10.149494 4.814112 4 8 0 2.729756 5.925646 5.047762 5 1 0 1.785146 5.732428 4.980052 6 7 0 5.158139 6.088294 1.631973 7 7 0 4.906013 8.150126 2.525583 8 7 0 4.745846 7.199230 3.471106 9 7 0 1.882681 7.727843 8.746254 10 7 0 -0.105244 9.146654 15.942541 11 6 0 5.151694 7.433677 1.444585 12 6 0 4.894496 5.980080 2.920971 13 6 0 4.414078 7.549009 4.828422 14 6 0 2.914226 7.317102 5.135082 15 6 0 2.014235 8.094525 4.123093 16 6 0 1.193724 7.391101 3.236060 17 6 0 0.433823 8.105566 2.322596 18 6 0 0.417214 9.501089 2.306416 19 6 0 1.256584 10.199051 3.160039 20 6 0 2.045114 9.486316 4.023921 21 6 0 2.562540 7.842267 6.470886 22 6 0 2.206063 7.121806 7.593367 23 6 0 1.769426 5.504772 9.340498 24 6 0 1.643088 6.851459 9.725532 25 6 0 1.270721 7.321067 11.068397 26 6 0 1.070056 6.427763 12.128675 27 6 0 0.716098 6.893108 13.384906 28 6 0 0.558532 8.268836 13.596115 29 6 0 0.758897 9.171489 12.542733 30 6 0 1.112104 8.695798 11.291396 31 6 0 0.192520 8.752927 14.890555 32 1 0 5.339622 7.900397 0.486922 33 1 0 4.803704 5.067502 3.491969 34 1 0 1.168355 6.308353 3.198604 35 1 0 -0.298601 9.996186 1.649619 36 1 0 2.576522 8.920319 6.595972 37 1 0 1.619118 4.621713 9.947166 38 1 0 1.191526 5.359513 11.987043 39 1 0 0.562469 6.197423 14.202314 40 1 0 0.636525 10.235978 12.710077 41 1 0 1.268483 9.385573 10.469766 42 1 0 4.668004 8.597195 4.970531 43 1 0 4.998714 6.932096 5.515099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060593 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799152 4.441007 4.571679 0.966543 0.000000 6 N 6.810121 5.668605 5.611159 4.194176 4.765853 7 N 6.490660 5.410735 3.612735 4.005720 4.648601 8 N 5.286455 5.479110 3.704666 2.858754 3.632378 9 N 2.601601 7.617736 4.740275 4.200511 4.263270 10 N 9.340380 14.577847 11.584307 11.709327 11.636438 11 C 7.241162 5.501700 4.854559 4.595957 5.169857 12 C 5.540852 5.628302 4.973947 3.035177 3.737539 13 C 4.252013 5.830475 2.983210 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525931 3.617724 2.362279 2.463943 2.523165 16 C 5.027902 2.346032 3.632018 2.790917 2.478404 17 C 6.311520 1.347095 4.089987 4.177307 3.810503 18 C 7.048921 2.372398 3.624307 5.064249 4.818960 19 C 6.719474 3.629464 2.369356 4.898543 4.852067 20 C 5.545600 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803028 2.867073 2.393048 2.697842 22 C 1.769250 6.642362 4.177082 2.860972 2.989475 23 C 1.680796 8.372721 6.592480 4.418931 4.366413 24 C 2.560247 8.511932 6.059134 4.890758 4.877704 25 C 3.989369 9.735106 7.067090 6.350120 6.313189 26 C 4.673012 10.798708 8.420031 7.290134 7.217870 27 C 6.051740 11.974379 9.437327 8.631267 8.551703 28 C 6.758032 12.190204 9.294651 9.125738 9.065015 29 C 6.313457 11.265796 8.093149 8.402046 8.371050 30 C 5.006630 10.011875 6.888740 7.019509 7.004828 31 C 8.181779 13.498066 10.540467 10.550434 10.482268 32 H 8.287135 5.793915 5.429765 5.613582 6.125570 33 H 4.975818 6.014507 5.567982 2.730963 3.430482 34 H 4.736790 2.554546 4.532843 2.450270 1.971212 35 H 8.040352 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091034 2.197066 3.374685 3.660618 37 H 2.414052 9.141370 7.660415 5.190175 5.092492 38 H 4.382150 10.827244 8.803133 7.130237 7.041972 39 H 6.736117 12.823550 10.462718 9.411526 9.314574 40 H 7.149984 11.630229 8.229006 9.037237 9.019678 41 H 4.964121 9.353790 5.950228 6.595797 6.614331 42 H 4.915194 6.231102 2.319000 3.301506 4.064215 43 H 3.896491 6.723827 3.876967 2.525770 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929329 6.025307 0.000000 10 N 15.551499 14.356898 13.522656 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005458 15.516457 12 C 1.320126 2.205802 1.345761 6.786724 14.303352 13 C 3.592297 2.430310 1.440389 4.667908 12.103735 14 C 4.337844 3.386832 2.477406 3.778009 11.369505 15 C 4.484950 3.304165 2.947598 4.639545 12.053983 16 C 4.470682 3.855125 3.565057 5.563299 12.892786 17 C 5.183195 4.477015 4.553466 6.595851 13.670310 18 C 5.880341 4.692808 5.039058 6.838385 13.650732 19 C 5.869876 4.233079 4.612010 6.140413 12.897848 20 C 5.192196 3.495020 3.581944 5.041730 12.115812 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440689 7.954819 6.795589 2.303909 7.769471 24 C 8.856845 8.010773 6.990415 1.335829 6.853889 25 C 10.279973 9.321070 8.355248 2.435633 5.383617 26 C 11.269801 10.483342 9.437165 3.713669 4.829004 27 C 12.590111 11.707279 10.705887 4.855388 3.506361 28 C 13.001994 11.894173 11.008790 5.056402 2.591694 29 C 12.161584 10.889676 10.103464 4.214292 3.507998 30 C 10.792309 9.567183 8.752184 2.829925 4.828909 31 C 14.406514 13.246619 12.391552 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955266 16.433986 33 H 2.151099 3.232173 2.132615 6.573986 13.991211 34 H 4.291986 4.220802 3.696804 5.770756 13.118153 35 H 6.711776 5.591355 6.048736 7.763092 14.319452 36 H 6.271076 4.752661 4.175272 2.554824 9.726328 37 H 9.155215 8.850608 7.639331 3.340613 7.706688 38 H 11.112723 10.540596 9.409513 4.073008 5.627612 39 H 13.384528 12.610530 11.561276 5.818397 3.488867 40 H 12.663833 11.238471 10.557791 4.853405 3.490798 41 H 10.203336 8.824284 8.115010 2.468968 5.647608 42 H 4.204853 2.496856 2.051497 4.771779 11.977930 43 H 3.976945 3.229458 2.076828 4.558863 11.818892 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769864 2.560141 1.561567 0.000000 16 C 4.344735 3.973157 3.596003 2.563570 1.398167 17 C 4.845683 4.977283 4.736175 3.831991 2.395749 18 C 5.237580 5.728982 5.113321 4.359612 2.798073 19 C 5.075624 5.575955 4.447021 3.867067 2.435270 20 C 4.529586 4.650717 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825066 5.510217 3.564093 2.565697 3.609124 23 C 8.803741 7.155579 5.615329 4.720236 5.829928 24 C 9.012402 7.591641 5.669802 4.785901 5.750677 25 C 10.377494 9.017236 6.990704 6.156732 7.027680 26 C 11.481350 9.980409 8.107612 7.287127 8.231579 27 C 12.749039 11.304272 9.344447 8.548166 9.429196 28 C 13.017462 11.747242 9.604990 8.834261 9.585802 29 C 12.061739 10.948360 8.689269 7.934576 8.580563 30 C 10.717786 9.578394 7.347666 6.561147 7.249823 31 C 14.391940 13.155539 10.978046 10.229298 10.940309 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366102 4.164411 34 H 4.495545 3.750863 3.838001 2.795637 2.181880 35 H 6.026127 6.686830 6.188926 5.445016 3.883761 36 H 5.947975 5.246298 2.895054 2.195119 2.667064 37 H 9.627051 7.870240 6.525519 5.665560 6.792375 38 H 11.451136 9.812785 8.150128 7.331386 8.366531 39 H 13.614293 12.086456 10.224067 9.433936 10.358442 40 H 12.455961 11.492153 9.143862 8.431389 8.956573 41 H 10.017142 9.040446 6.715095 5.953646 6.519448 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765267 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541371 4.670019 4.969600 4.268684 2.993036 22 C 4.481459 5.647092 6.067356 5.479539 4.284595 23 C 6.415125 7.602560 8.202276 7.778003 6.647908 24 C 6.527357 7.605167 7.972866 7.379801 6.293843 25 C 7.833028 8.820707 9.069359 8.415766 7.410305 26 C 8.945496 9.968901 10.312531 9.731075 8.717368 27 C 10.172276 11.132136 11.385247 10.759614 9.804032 28 C 10.416555 11.275391 11.357628 10.636009 9.763149 29 C 9.485411 10.280714 10.247320 9.451906 8.621115 30 C 8.160719 9.013757 9.047719 8.270406 7.369641 31 C 11.776427 12.586934 12.608362 11.867119 11.047791 32 H 5.000562 5.242009 5.486608 5.394494 5.087169 33 H 4.300763 5.449140 6.348505 6.247002 5.236288 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849404 4.837375 3.896541 2.686669 37 H 7.272510 8.466181 9.145159 8.792225 7.676630 38 H 8.983711 10.075538 10.557781 10.066845 9.009463 39 H 11.049076 12.032675 12.346971 11.765486 10.798830 40 H 9.907613 10.605636 10.431890 9.570218 8.831502 41 H 7.503999 8.289237 8.208427 7.354862 6.493244 42 H 4.066162 5.018122 5.097425 4.181102 2.926800 43 H 4.458998 5.692745 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019100 2.506587 1.400873 27 C 7.218997 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216953 4.262233 2.791924 29 C 6.472039 5.549028 4.971951 3.755124 2.420680 30 C 5.105839 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621200 5.691853 4.221568 32 H 6.597226 7.805572 9.842313 10.005826 11.351616 33 H 4.647158 5.271562 6.603282 7.213134 8.658105 34 H 3.873561 4.588298 6.223334 6.566667 7.935345 35 H 6.005840 7.061411 9.143257 8.881432 9.916270 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943646 38 H 6.202558 4.841420 2.712798 2.746678 2.167458 39 H 8.153574 6.872705 5.057052 4.651567 3.403768 40 H 6.954631 6.192111 5.917926 4.623381 3.405000 41 H 4.477434 3.778541 4.072691 2.667574 2.149547 42 H 2.693317 3.888083 6.087811 5.899809 7.096055 43 H 2.770719 3.486271 5.205692 5.384652 6.699876 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487123 13.738617 13.958707 12.959217 11.629327 33 H 9.507004 10.858709 11.417696 10.729376 9.360743 34 H 8.931410 10.213091 10.598283 9.781510 8.437792 35 H 11.154257 12.180955 12.101122 10.975352 9.830816 36 H 6.252445 7.325325 7.314282 6.223409 4.923610 37 H 2.884834 4.218144 5.266989 5.308240 4.319975 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300040 9.451094 9.560140 8.541029 7.253101 43 H 7.708961 8.959698 9.316915 8.507560 7.182060 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836399 4.164470 0.000000 34 H 11.984570 5.223724 3.852472 0.000000 35 H 13.308241 6.126480 7.329372 4.260448 0.000000 36 H 8.632010 6.781995 5.425806 4.510810 5.821531 37 H 6.598425 10.681205 7.211788 6.970726 10.070346 38 H 4.576424 12.486616 9.235766 8.839541 11.427228 39 H 2.672291 14.623040 11.574813 11.020936 13.143142 40 H 2.674147 13.303368 11.360107 10.304232 11.102508 41 H 4.593617 10.882881 8.934941 7.896144 8.979063 42 H 10.883983 4.586867 3.829267 4.541592 6.136187 43 H 10.691777 5.131900 2.758223 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607662 2.210946 0.000000 39 H 8.326285 4.658933 2.450558 0.000000 40 H 6.548040 6.333966 4.960918 4.306063 0.000000 41 H 4.115059 4.805249 4.303163 4.959302 2.478216 42 H 2.668476 7.061660 8.473483 10.384611 8.879133 43 H 3.314865 6.033469 7.671620 9.782010 9.039471 41 42 43 41 H 0.000000 42 H 6.513053 0.000000 43 H 6.669550 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167519 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475505272 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.000032 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 941 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2658 596. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000163 0.000000066 0.000000188 2 9 -0.000001520 -0.000000401 0.000000716 3 9 -0.000000528 -0.000000219 -0.000000455 4 8 -0.000000570 -0.000000195 -0.000000023 5 1 -0.000000572 -0.000000147 0.000000257 6 7 -0.000001518 -0.000000543 -0.000000708 7 7 -0.000001218 -0.000000453 -0.000000847 8 7 -0.000000963 -0.000000400 -0.000000692 9 7 0.000000533 0.000000168 0.000000036 10 7 0.000002575 0.000000836 0.000000514 11 6 -0.000001530 -0.000000494 -0.000000836 12 6 -0.000001166 -0.000000415 -0.000000607 13 6 -0.000000622 -0.000000241 -0.000000607 14 6 -0.000000478 -0.000000152 -0.000000165 15 6 -0.000000752 -0.000000238 0.000000024 16 6 -0.000001045 -0.000000272 0.000000265 17 6 -0.000001298 -0.000000367 0.000000429 18 6 -0.000001222 -0.000000353 0.000000325 19 6 -0.000000966 -0.000000316 0.000000060 20 6 -0.000000771 -0.000000198 -0.000000126 21 6 -0.000000123 -0.000000066 -0.000000166 22 6 0.000000184 0.000000085 0.000000049 23 6 0.000000622 0.000000229 0.000000285 24 6 0.000000739 0.000000239 0.000000258 25 6 0.000001170 0.000000384 0.000000281 26 6 0.000001450 0.000000473 0.000000377 27 6 0.000001806 0.000000604 0.000000477 28 6 0.000001900 0.000000613 0.000000372 29 6 0.000001605 0.000000529 0.000000266 30 6 0.000001252 0.000000380 0.000000191 31 6 0.000002258 0.000000738 0.000000457 32 1 -0.000001790 -0.000000633 -0.000000925 33 1 -0.000001026 -0.000000352 -0.000000516 34 1 -0.000001082 -0.000000300 0.000000395 35 1 -0.000001431 -0.000000392 0.000000479 36 1 -0.000000054 -0.000000031 -0.000000233 37 1 0.000000777 0.000000268 0.000000417 38 1 0.000001381 0.000000454 0.000000457 39 1 0.000002015 0.000000665 0.000000571 40 1 0.000001689 0.000000531 0.000000200 41 1 0.000001038 0.000000331 0.000000091 42 1 -0.000000504 -0.000000227 -0.000000791 43 1 -0.000000409 -0.000000188 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002575 RMS 0.000000790 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 0.000000014 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= 1.68D-11 DEPred=-1.97D-12 R=-8.56D+00 Trust test=-8.56D+00 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-4.17425427D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 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1.95706 0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 -0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 -0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 -0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 -0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 -0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 -0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 -0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 -0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 -0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00001 -0.00001 3.13751 D5 -2.86446 0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D11 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10797 -0.00000 0.00000 -0.00000 -0.00000 -3.10797 D14 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13258 0.00000 0.00000 0.00000 0.00000 -3.13258 D16 0.00642 0.00000 0.00000 0.00000 0.00000 0.00642 D17 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 D18 3.10576 0.00000 0.00000 0.00000 0.00000 3.10576 D19 -0.03724 0.00000 0.00000 0.00000 0.00000 -0.03724 D20 1.78166 0.00000 0.00000 -0.00000 -0.00000 1.78166 D21 -0.33354 -0.00000 0.00000 -0.00000 -0.00000 -0.33354 D22 -2.41290 0.00000 0.00000 -0.00000 -0.00000 -2.41290 D23 -1.31351 0.00000 0.00000 -0.00000 -0.00000 -1.31351 D24 2.85448 -0.00000 0.00000 -0.00000 -0.00000 2.85448 D25 0.77512 0.00000 0.00000 -0.00000 -0.00000 0.77512 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 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0.05907 D82 -3.08177 0.00000 0.00000 0.00007 0.00007 -3.08171 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.819489D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200596 5.357297 7.722655 2 9 0 -0.349914 7.417961 1.469605 3 9 0 2.952306 10.149495 4.814117 4 8 0 2.729736 5.925648 5.047758 5 1 0 1.785125 5.732438 4.980043 6 7 0 5.158139 6.088274 1.631984 7 7 0 4.906021 8.150109 2.525590 8 7 0 4.745843 7.199215 3.471113 9 7 0 1.882673 7.727845 8.746253 10 7 0 -0.105225 9.146645 15.942551 11 6 0 5.151703 7.433656 1.444594 12 6 0 4.894488 5.980063 2.920981 13 6 0 4.414072 7.548997 4.828427 14 6 0 2.914217 7.317103 5.135081 15 6 0 2.014237 8.094533 4.123089 16 6 0 1.193726 7.391117 3.236049 17 6 0 0.433835 8.105590 2.322582 18 6 0 0.417235 9.501112 2.306405 19 6 0 1.256605 10.199068 3.160035 20 6 0 2.045125 9.486325 4.023920 21 6 0 2.562530 7.842268 6.470884 22 6 0 2.206048 7.121809 7.593364 23 6 0 1.769405 5.504774 9.340493 24 6 0 1.643078 6.851461 9.725530 25 6 0 1.270718 7.321068 11.068397 26 6 0 1.070127 6.427767 12.128691 27 6 0 0.716175 6.893109 13.384925 28 6 0 0.558540 8.268832 13.596120 29 6 0 0.758832 9.171482 12.542722 30 6 0 1.112034 8.695793 11.291382 31 6 0 0.192534 8.752920 14.890563 32 1 0 5.339639 7.900374 0.486931 33 1 0 4.803688 5.067487 3.491980 34 1 0 1.168350 6.308370 3.198590 35 1 0 -0.298573 9.996215 1.649606 36 1 0 2.576518 8.920320 6.595971 37 1 0 1.619087 4.621717 9.947160 38 1 0 1.191656 5.359522 11.987071 39 1 0 0.562603 6.197427 14.202347 40 1 0 0.636407 10.235966 12.710055 41 1 0 1.268357 9.385566 10.469739 42 1 0 4.668005 8.597181 4.970537 43 1 0 4.998700 6.932080 5.515108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060600 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799155 4.441008 4.571678 0.966543 0.000000 6 N 6.810115 5.668605 5.611166 4.194175 4.765852 7 N 6.490656 5.410730 3.612742 4.005718 4.648598 8 N 5.286450 5.479108 3.704671 2.858753 3.632376 9 N 2.601601 7.617747 4.740274 4.200511 4.263274 10 N 9.340378 14.577873 11.584311 11.709327 11.636443 11 C 7.241157 5.501696 4.854566 4.595955 5.169854 12 C 5.540846 5.628303 4.973952 3.035176 3.737539 13 C 4.252009 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617725 2.362279 2.463943 2.523164 16 C 5.027907 2.346032 3.632018 2.790917 2.478404 17 C 6.311525 1.347095 4.089987 4.177307 3.810503 18 C 7.048925 2.372398 3.624307 5.064249 4.818959 19 C 6.719477 3.629464 2.369356 4.898543 4.852066 20 C 5.545601 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803030 2.867072 2.393048 2.697842 22 C 1.769251 6.642369 4.177081 2.860972 2.989477 23 C 1.680796 8.372734 6.592479 4.418930 4.366417 24 C 2.560246 8.511946 6.059133 4.890757 4.877708 25 C 3.989368 9.735124 7.067090 6.350120 6.313194 26 C 4.673010 10.798755 8.420027 7.290133 7.217886 27 C 6.051738 11.974426 9.437325 8.631267 8.551717 28 C 6.758030 12.190226 9.294654 9.125738 9.065020 29 C 6.313456 11.265791 8.093156 8.402046 8.371046 30 C 5.006630 10.011865 6.888746 7.019509 7.004822 31 C 8.181777 13.498091 10.540471 10.550434 10.482274 32 H 8.287131 5.793909 5.429773 5.613580 6.125567 33 H 4.975810 6.014511 5.567986 2.730963 3.430483 34 H 4.736796 2.554546 4.532843 2.450270 1.971214 35 H 8.040357 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091036 2.197065 3.374685 3.660618 37 H 2.414053 9.141383 7.660414 5.190175 5.092496 38 H 4.382147 10.827313 8.803125 7.130235 7.041997 39 H 6.736115 12.823615 10.462714 9.411526 9.314594 40 H 7.149983 11.630206 8.229016 9.037237 9.019668 41 H 4.964121 9.353752 5.950239 6.595797 6.614315 42 H 4.915192 6.231099 2.319002 3.301506 4.064215 43 H 3.896485 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001855 6.929328 6.025304 0.000000 10 N 15.551494 14.356898 13.522651 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786720 14.303345 13 C 3.592297 2.430310 1.440389 4.667904 12.103730 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484953 3.304165 2.947599 4.639549 12.053993 16 C 4.470682 3.855121 3.565055 5.563307 12.892802 17 C 5.183197 4.477012 4.553466 6.595860 13.670331 18 C 5.880347 4.692809 5.039060 6.838393 13.650754 19 C 5.869884 4.233083 4.612014 6.140418 12.897864 20 C 5.192202 3.495024 3.581947 5.041733 12.115822 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833489 4.842469 1.342015 8.896678 23 C 8.440681 7.954814 6.795582 2.303909 7.769468 24 C 8.856839 8.010769 6.990409 1.335829 6.853888 25 C 10.279967 9.321067 8.355242 2.435634 5.383617 26 C 11.269781 10.483325 9.437143 3.713667 4.829004 27 C 12.590093 11.707264 10.705868 4.855387 3.506362 28 C 13.001988 11.894172 11.008785 5.056402 2.591694 29 C 12.161590 10.889688 10.103473 4.214295 3.507998 30 C 10.792317 9.567195 8.752195 2.829928 4.828909 31 C 14.406508 13.246618 12.391547 6.454448 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433987 33 H 2.151099 3.232173 2.132615 6.573980 13.991200 34 H 4.291982 4.220796 3.696800 5.770765 13.118168 35 H 6.711782 5.591356 6.048738 7.763101 14.319477 36 H 6.271078 4.752664 4.175274 2.554825 9.726331 37 H 9.155208 8.850604 7.639325 3.340612 7.706682 38 H 11.112691 10.540565 9.409477 4.073004 5.627613 39 H 13.384501 12.610507 11.561247 5.818395 3.488867 40 H 12.663849 11.238494 10.557811 4.853409 3.490797 41 H 10.203355 8.824311 8.115036 2.468973 5.647608 42 H 4.204853 2.496857 2.051497 4.771776 11.977926 43 H 3.976944 3.229459 2.076828 4.558855 11.818879 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177893 3.769867 2.560141 1.561567 0.000000 16 C 4.344733 3.973158 3.596001 2.563570 1.398167 17 C 4.845682 4.977285 4.736174 3.831991 2.395750 18 C 5.237583 5.728986 5.113321 4.359612 2.798074 19 C 5.075631 5.575961 4.447022 3.867067 2.435271 20 C 4.529592 4.650722 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424130 22 C 6.825065 5.510214 3.564090 2.565697 3.609127 23 C 8.803735 7.155570 5.615323 4.720236 5.829932 24 C 9.012398 7.591633 5.669796 4.785900 5.750682 25 C 10.377491 9.017228 6.990697 6.156732 7.027687 26 C 11.481333 9.980386 8.107588 7.287124 8.231593 27 C 12.749024 11.304251 9.344426 8.548164 9.429210 28 C 13.017459 11.747234 9.604984 8.834262 9.585810 29 C 12.061749 10.948365 8.689279 7.934580 8.580564 30 C 10.717796 9.578401 7.347679 6.561151 7.249822 31 C 14.391939 13.155531 10.978041 10.229299 10.940319 32 H 1.081787 3.132148 4.452946 5.275241 4.931292 33 H 3.148279 1.080315 2.845309 3.366103 4.164414 34 H 4.495539 3.750861 3.837999 2.795637 2.181880 35 H 6.026130 6.686835 6.188926 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667064 37 H 9.627046 7.870232 6.525515 5.665560 6.792379 38 H 11.451106 9.812749 8.150089 7.331379 8.366549 39 H 13.614270 12.086426 10.224036 9.433932 10.358460 40 H 12.455981 11.492169 9.143884 8.431395 8.956570 41 H 10.017164 9.040466 6.715125 5.953652 6.519438 42 H 3.744334 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670021 4.969601 4.268685 2.993036 22 C 4.481464 5.647097 6.067361 5.479541 4.284596 23 C 6.415133 7.602570 8.202284 7.778009 6.647911 24 C 6.527367 7.605179 7.972876 7.379808 6.293847 25 C 7.833040 8.820722 9.069373 8.415775 7.410311 26 C 8.945525 9.968939 10.312566 9.731099 8.717380 27 C 10.172304 11.132173 11.385282 10.759638 9.804045 28 C 10.416569 11.275409 11.357646 10.636022 9.763157 29 C 9.485409 10.280711 10.247317 9.451906 8.621117 30 C 8.160714 9.013749 9.047712 8.270401 7.369641 31 C 11.776442 12.586954 12.608382 11.867134 11.047801 32 H 5.000559 5.242007 5.486612 5.394501 5.087175 33 H 4.300766 5.449144 6.348511 6.247008 5.236292 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837375 3.896540 2.686669 37 H 7.272519 8.466191 9.145167 8.792230 7.676633 38 H 8.983751 10.075591 10.557831 10.066876 9.009478 39 H 11.049113 12.032726 12.347019 11.765518 10.798847 40 H 9.907601 10.605618 10.431873 9.570208 8.831500 41 H 7.503977 8.289206 8.208397 7.354842 6.493236 42 H 4.066160 5.018120 5.097424 4.181102 2.926801 43 H 4.458997 5.692745 6.155121 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019872 4.726648 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403885 3.775190 2.420118 28 C 7.413967 6.329536 5.216950 4.262233 2.791923 29 C 6.472043 5.549030 4.971949 3.755124 2.420680 30 C 5.105844 4.165289 3.797461 2.476987 1.401704 31 C 8.794154 7.743634 6.621197 5.691853 4.221567 32 H 6.597227 7.805571 9.842308 10.005823 11.351614 33 H 4.647157 5.271557 6.603271 7.213124 8.658094 34 H 3.873563 4.588304 6.223343 6.566678 7.935357 35 H 6.005841 7.061416 9.143266 8.881444 9.916286 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202551 4.841416 2.712797 2.746676 2.167458 39 H 8.153571 6.872703 5.057051 4.651567 3.403768 40 H 6.954638 6.192114 5.917923 4.623381 3.405000 41 H 4.477443 3.778544 4.072689 2.667574 2.149547 42 H 2.693318 3.888081 6.087806 5.899804 7.096050 43 H 2.770717 3.486266 5.205682 5.384640 6.699864 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487109 13.738605 13.958707 12.959228 11.629338 33 H 9.506977 10.858684 11.417685 10.729378 9.360747 34 H 8.931439 10.213119 10.598297 9.781508 8.437786 35 H 11.154299 12.180998 12.101144 10.975348 9.830807 36 H 6.252442 7.325323 7.314284 6.223416 4.923618 37 H 2.884832 4.218140 5.266984 5.308233 4.319970 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300015 9.451072 9.560136 8.541044 7.253119 43 H 7.708923 8.959663 9.316903 8.507570 7.182075 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836387 4.164470 0.000000 34 H 11.984584 5.223717 3.852473 0.000000 35 H 13.308264 6.126483 7.329377 4.260448 0.000000 36 H 8.632013 6.781998 5.425806 4.510811 5.821532 37 H 6.598419 10.681200 7.211778 6.970736 10.070355 38 H 4.576424 12.486589 9.235726 8.839584 11.427287 39 H 2.672291 14.623020 11.574779 11.020975 13.143200 40 H 2.674147 13.303388 11.360119 10.304219 11.102486 41 H 4.593617 10.882904 8.934959 7.896122 8.979026 42 H 10.883979 4.586868 3.829267 4.541590 6.136186 43 H 10.691765 5.131900 2.758222 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607654 2.210948 0.000000 39 H 8.326281 4.658931 2.450559 0.000000 40 H 6.548051 6.333960 4.960918 4.306063 0.000000 41 H 4.115072 4.805243 4.303163 4.959302 2.478216 42 H 2.668477 7.061657 8.473440 10.384577 8.879163 43 H 3.314864 6.033461 7.671560 9.781962 9.039498 41 42 43 41 H 0.000000 42 H 6.513093 0.000000 43 H 6.669589 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473390210 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000060 0.000034 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 941 576. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 549. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2926 970. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000188 0.000000066 0.000000161 2 9 -0.000001545 -0.000000402 0.000000727 3 9 -0.000000531 -0.000000182 -0.000000430 4 8 -0.000000555 -0.000000136 -0.000000007 5 1 -0.000000616 -0.000000167 0.000000279 6 7 -0.000001522 -0.000000520 -0.000000690 7 7 -0.000001206 -0.000000407 -0.000000779 8 7 -0.000000998 -0.000000312 -0.000000695 9 7 0.000000489 0.000000147 0.000000146 10 7 0.000002570 0.000000828 0.000000486 11 6 -0.000001553 -0.000000621 -0.000000798 12 6 -0.000001144 -0.000000423 -0.000000676 13 6 -0.000000521 -0.000000220 -0.000000653 14 6 -0.000000548 -0.000000230 -0.000000215 15 6 -0.000000797 -0.000000198 -0.000000050 16 6 -0.000001028 -0.000000329 0.000000321 17 6 -0.000001238 -0.000000342 0.000000458 18 6 -0.000001281 -0.000000344 0.000000323 19 6 -0.000000996 -0.000000269 0.000000003 20 6 -0.000000728 -0.000000307 -0.000000128 21 6 -0.000000107 -0.000000015 -0.000000075 22 6 0.000000173 0.000000016 -0.000000022 23 6 0.000000636 0.000000213 0.000000309 24 6 0.000000834 0.000000288 0.000000129 25 6 0.000001140 0.000000364 0.000000258 26 6 0.000001414 0.000000486 0.000000439 27 6 0.000001797 0.000000542 0.000000436 28 6 0.000001883 0.000000623 0.000000408 29 6 0.000001646 0.000000513 0.000000222 30 6 0.000001262 0.000000428 0.000000217 31 6 0.000002274 0.000000742 0.000000484 32 1 -0.000001799 -0.000000628 -0.000000905 33 1 -0.000001018 -0.000000367 -0.000000543 34 1 -0.000001058 -0.000000285 0.000000378 35 1 -0.000001388 -0.000000378 0.000000486 36 1 -0.000000054 -0.000000049 -0.000000227 37 1 0.000000774 0.000000292 0.000000383 38 1 0.000001346 0.000000478 0.000000481 39 1 0.000002003 0.000000666 0.000000574 40 1 0.000001698 0.000000546 0.000000206 41 1 0.000001052 0.000000324 0.000000107 42 1 -0.000000543 -0.000000233 -0.000000788 43 1 -0.000000407 -0.000000198 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002570 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000020 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= -2.18D-11 DEPred=-6.82D-12 R= 3.20D+00 Trust test= 3.20D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-6.81130885D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609782D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 -0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00001 0.00001 3.13751 D5 -2.86446 -0.00000 0.00000 -0.00000 -0.00000 -2.86446 D6 -0.76025 -0.00000 0.00000 -0.00000 -0.00000 -0.76025 D7 1.31340 0.00000 0.00000 -0.00000 -0.00000 1.31340 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-0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-9.507110D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200628 5.357295 7.722662 2 9 0 -0.349928 7.417926 1.469628 3 9 0 2.952291 10.149494 4.814112 4 8 0 2.729758 5.925646 5.047763 5 1 0 1.785149 5.732427 4.980054 6 7 0 5.158139 6.088298 1.631972 7 7 0 4.906011 8.150129 2.525583 8 7 0 4.745845 7.199233 3.471105 9 7 0 1.882682 7.727842 8.746254 10 7 0 -0.105246 9.146656 15.942540 11 6 0 5.151692 7.433680 1.444584 12 6 0 4.894496 5.980083 2.920969 13 6 0 4.414078 7.549011 4.828421 14 6 0 2.914227 7.317102 5.135082 15 6 0 2.014234 8.094523 4.123094 16 6 0 1.193723 7.391098 3.236061 17 6 0 0.433822 8.105562 2.322596 18 6 0 0.417212 9.501085 2.306416 19 6 0 1.256581 10.199049 3.160038 20 6 0 2.045111 9.486315 4.023921 21 6 0 2.562541 7.842267 6.470887 22 6 0 2.206065 7.121806 7.593367 23 6 0 1.769431 5.504771 9.340499 24 6 0 1.643090 6.851458 9.725533 25 6 0 1.270722 7.321067 11.068397 26 6 0 1.070045 6.427763 12.128672 27 6 0 0.716086 6.893108 13.384903 28 6 0 0.558531 8.268837 13.596114 29 6 0 0.758908 9.171490 12.542736 30 6 0 1.112116 8.695799 11.291399 31 6 0 0.192518 8.752928 14.890554 32 1 0 5.339620 7.900402 0.486921 33 1 0 4.803706 5.067505 3.491968 34 1 0 1.168356 6.308351 3.198606 35 1 0 -0.298603 9.996181 1.649619 36 1 0 2.576521 8.920319 6.595972 37 1 0 1.619125 4.621713 9.947167 38 1 0 1.191505 5.359512 11.987039 39 1 0 0.562446 6.197422 14.202309 40 1 0 0.636546 10.235979 12.710082 41 1 0 1.268504 9.385574 10.469771 42 1 0 4.668002 8.597197 4.970531 43 1 0 4.998716 6.932098 5.515099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060593 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799151 4.441008 4.571679 0.966543 0.000000 6 N 6.810121 5.668604 5.611158 4.194176 4.765854 7 N 6.490660 5.410736 3.612734 4.005720 4.648602 8 N 5.286455 5.479110 3.704665 2.858755 3.632378 9 N 2.601601 7.617736 4.740275 4.200511 4.263269 10 N 9.340380 14.577845 11.584306 11.709327 11.636437 11 C 7.241162 5.501700 4.854558 4.595958 5.169858 12 C 5.540852 5.628301 4.973946 3.035177 3.737540 13 C 4.252013 5.830475 2.983210 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525932 3.617724 2.362279 2.463943 2.523165 16 C 5.027903 2.346032 3.632018 2.790917 2.478404 17 C 6.311520 1.347095 4.089987 4.177306 3.810504 18 C 7.048922 2.372398 3.624307 5.064249 4.818960 19 C 6.719475 3.629464 2.369356 4.898543 4.852067 20 C 5.545600 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803028 2.867073 2.393048 2.697841 22 C 1.769250 6.642362 4.177082 2.860972 2.989474 23 C 1.680796 8.372721 6.592480 4.418931 4.366412 24 C 2.560247 8.511931 6.059134 4.890758 4.877702 25 C 3.989369 9.735105 7.067090 6.350120 6.313188 26 C 4.673012 10.798702 8.420032 7.290134 7.217867 27 C 6.051740 11.974373 9.437327 8.631267 8.551700 28 C 6.758032 12.190202 9.294651 9.125738 9.065013 29 C 6.313458 11.265799 8.093148 8.402046 8.371050 30 C 5.006630 10.011879 6.888739 7.019509 7.004828 31 C 8.181779 13.498065 10.540467 10.550434 10.482267 32 H 8.287135 5.793914 5.429764 5.613583 6.125571 33 H 4.975818 6.014505 5.567982 2.730963 3.430482 34 H 4.736790 2.554546 4.532843 2.450270 1.971213 35 H 8.040353 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091034 2.197067 3.374685 3.660617 37 H 2.414052 9.141370 7.660415 5.190175 5.092491 38 H 4.382150 10.827235 8.803135 7.130237 7.041968 39 H 6.736117 12.823542 10.462719 9.411526 9.314570 40 H 7.149984 11.630235 8.229004 9.037237 9.019679 41 H 4.964121 9.353798 5.950226 6.595797 6.614333 42 H 4.915194 6.231102 2.319000 3.301506 4.064215 43 H 3.896491 6.723827 3.876967 2.525770 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001859 6.929329 6.025307 0.000000 10 N 15.551500 14.356898 13.522656 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005458 15.516457 12 C 1.320126 2.205803 1.345761 6.786725 14.303353 13 C 3.592297 2.430310 1.440389 4.667908 12.103735 14 C 4.337844 3.386832 2.477406 3.778009 11.369504 15 C 4.484949 3.304165 2.947598 4.639545 12.053983 16 C 4.470681 3.855125 3.565057 5.563299 12.892785 17 C 5.183193 4.477015 4.553466 6.595851 13.670309 18 C 5.880339 4.692807 5.039057 6.838385 13.650731 19 C 5.869874 4.233078 4.612009 6.140413 12.897847 20 C 5.192195 3.495019 3.581943 5.041730 12.115811 21 C 5.764428 4.599136 3.765501 2.377520 9.926265 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440690 7.954819 6.795589 2.303909 7.769471 24 C 8.856846 8.010773 6.990415 1.335829 6.853889 25 C 10.279974 9.321070 8.355248 2.435633 5.383617 26 C 11.269804 10.483345 9.437168 3.713669 4.829004 27 C 12.590114 11.707281 10.705889 4.855388 3.506362 28 C 13.001994 11.894173 11.008790 5.056401 2.591694 29 C 12.161582 10.889674 10.103462 4.214292 3.507998 30 C 10.792307 9.567180 8.752182 2.829924 4.828909 31 C 14.406514 13.246619 12.391552 6.454446 1.162050 32 H 2.151231 2.099171 3.122429 8.955265 16.433985 33 H 2.151099 3.232173 2.132615 6.573987 13.991213 34 H 4.291985 4.220803 3.696804 5.770756 13.118152 35 H 6.711773 5.591353 6.048735 7.763093 14.319451 36 H 6.271076 4.752661 4.175272 2.554824 9.726327 37 H 9.155215 8.850608 7.639330 3.340613 7.706689 38 H 11.112728 10.540600 9.409518 4.073008 5.627612 39 H 13.384531 12.610534 11.561280 5.818397 3.488867 40 H 12.663830 11.238467 10.557787 4.853405 3.490798 41 H 10.203332 8.824279 8.115005 2.468967 5.647608 42 H 4.204853 2.496856 2.051497 4.771779 11.977930 43 H 3.976945 3.229458 2.076828 4.558864 11.818893 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769863 2.560141 1.561567 0.000000 16 C 4.344735 3.973156 3.596002 2.563570 1.398167 17 C 4.845682 4.977281 4.736174 3.831991 2.395749 18 C 5.237578 5.728980 5.113321 4.359612 2.798073 19 C 5.075622 5.575953 4.447021 3.867067 2.435270 20 C 4.529584 4.650716 3.164233 2.587571 1.395662 21 C 5.668718 4.637635 2.492365 1.477787 2.424130 22 C 6.825066 5.510218 3.564093 2.565697 3.609124 23 C 8.803741 7.155579 5.615329 4.720236 5.829928 24 C 9.012402 7.591641 5.669802 4.785901 5.750677 25 C 10.377495 9.017236 6.990704 6.156732 7.027680 26 C 11.481353 9.980413 8.107615 7.287128 8.231578 27 C 12.749041 11.304275 9.344450 8.548166 9.429195 28 C 13.017462 11.747243 9.604990 8.834261 9.585801 29 C 12.061737 10.948358 8.689267 7.934575 8.580564 30 C 10.717784 9.578392 7.347663 6.561146 7.249824 31 C 14.391940 13.155540 10.978047 10.229297 10.940309 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845310 3.366102 4.164410 34 H 4.495545 3.750862 3.838001 2.795637 2.181880 35 H 6.026124 6.686827 6.188925 5.445016 3.883761 36 H 5.947975 5.246298 2.895054 2.195119 2.667064 37 H 9.627051 7.870240 6.525519 5.665560 6.792375 38 H 11.451140 9.812791 8.150134 7.331387 8.366529 39 H 13.614296 12.086460 10.224071 9.433936 10.358439 40 H 12.455957 11.492150 9.143857 8.431387 8.956574 41 H 10.017137 9.040442 6.715090 5.953644 6.519451 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765267 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541371 4.670019 4.969601 4.268685 2.993036 22 C 4.481459 5.647092 6.067357 5.479539 4.284595 23 C 6.415125 7.602560 8.202277 7.778004 6.647909 24 C 6.527357 7.605167 7.972866 7.379801 6.293843 25 C 7.833028 8.820707 9.069359 8.415766 7.410305 26 C 8.945493 9.968897 10.312527 9.731073 8.717367 27 C 10.172273 11.132132 11.385243 10.759612 9.804031 28 C 10.416554 11.275390 11.357627 10.636009 9.763148 29 C 9.485412 10.280716 10.247323 9.451908 8.621116 30 C 8.160721 9.013760 9.047723 8.270408 7.369642 31 C 11.776426 12.586933 12.608361 11.867119 11.047791 32 H 5.000562 5.242008 5.486606 5.394491 5.087168 33 H 4.300761 5.449138 6.348503 6.247000 5.236287 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395629 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896541 2.686670 37 H 7.272510 8.466181 9.145160 8.792226 7.676631 38 H 8.983705 10.075531 10.557775 10.066841 9.009461 39 H 11.049071 12.032669 12.346965 11.765483 10.798828 40 H 9.907616 10.605641 10.431895 9.570221 8.831503 41 H 7.504004 8.289245 8.208435 7.354867 6.493246 42 H 4.066162 5.018121 5.097425 4.181101 2.926800 43 H 4.458998 5.692745 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556027 1.470536 0.000000 26 C 6.019876 4.726651 3.019100 2.506587 1.400873 27 C 7.218998 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216953 4.262233 2.791924 29 C 6.472038 5.549028 4.971952 3.755124 2.420680 30 C 5.105838 4.165287 3.797464 2.476987 1.401704 31 C 8.794152 7.743634 6.621200 5.691853 4.221568 32 H 6.597226 7.805572 9.842313 10.005826 11.351616 33 H 4.647158 5.271562 6.603283 7.213135 8.658106 34 H 3.873561 4.588298 6.223334 6.566667 7.935344 35 H 6.005840 7.061412 9.143258 8.881432 9.916270 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943646 38 H 6.202560 4.841421 2.712798 2.746679 2.167458 39 H 8.153575 6.872705 5.057052 4.651568 3.403768 40 H 6.954630 6.192110 5.917926 4.623381 3.405000 41 H 4.477433 3.778540 4.072691 2.667574 2.149547 42 H 2.693317 3.888083 6.087810 5.899809 7.096055 43 H 2.770719 3.486271 5.205692 5.384652 6.699877 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418012 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487125 13.738619 13.958707 12.959215 11.629324 33 H 9.507007 10.858713 11.417697 10.729375 9.360741 34 H 8.931406 10.213087 10.598282 9.781512 8.437794 35 H 11.154253 12.180951 12.101122 10.975356 9.830821 36 H 6.252446 7.325326 7.314281 6.223407 4.923609 37 H 2.884834 4.218145 5.266990 5.308241 4.319976 38 H 1.084423 2.128841 3.384369 3.876482 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300044 9.451097 9.560140 8.541025 7.253097 43 H 7.708967 8.959702 9.316916 8.507557 7.182057 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836400 4.164470 0.000000 34 H 11.984568 5.223725 3.852470 0.000000 35 H 13.308240 6.126477 7.329369 4.260448 0.000000 36 H 8.632009 6.781994 5.425806 4.510810 5.821532 37 H 6.598426 10.681205 7.211788 6.970726 10.070347 38 H 4.576423 12.486620 9.235773 8.839535 11.427221 39 H 2.672291 14.623043 11.574818 11.020931 13.143135 40 H 2.674147 13.303364 11.360105 10.304235 11.102515 41 H 4.593617 10.882877 8.934937 7.896149 8.979073 42 H 10.883982 4.586867 3.829268 4.541592 6.136187 43 H 10.691778 5.131900 2.758223 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607664 2.210946 0.000000 39 H 8.326285 4.658934 2.450557 0.000000 40 H 6.548038 6.333968 4.960918 4.306063 0.000000 41 H 4.115056 4.805250 4.303163 4.959302 2.478216 42 H 2.668475 7.061660 8.473489 10.384615 8.879127 43 H 3.314866 6.033469 7.671629 9.782017 9.039466 41 42 43 41 H 0.000000 42 H 6.513046 0.000000 43 H 6.669542 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167519 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475897901 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.000071 -0.000040 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 968 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1783 1289. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 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 0.000000149 0.000000066 0.000000206 2 9 -0.000001512 -0.000000401 0.000000712 3 9 -0.000000524 -0.000000229 -0.000000463 4 8 -0.000000576 -0.000000219 -0.000000027 5 1 -0.000000557 -0.000000142 0.000000250 6 7 -0.000001516 -0.000000542 -0.000000731 7 7 -0.000001224 -0.000000487 -0.000000872 8 7 -0.000000949 -0.000000429 -0.000000673 9 7 0.000000555 0.000000182 -0.000000019 10 7 0.000002579 0.000000836 0.000000519 11 6 -0.000001516 -0.000000453 -0.000000857 12 6 -0.000001176 -0.000000397 -0.000000582 13 6 -0.000000661 -0.000000254 -0.000000591 14 6 -0.000000450 -0.000000109 -0.000000160 15 6 -0.000000736 -0.000000272 0.000000056 16 6 -0.000001048 -0.000000248 0.000000249 17 6 -0.000001316 -0.000000362 0.000000415 18 6 -0.000001196 -0.000000355 0.000000330 19 6 -0.000000970 -0.000000338 0.000000067 20 6 -0.000000787 -0.000000155 -0.000000124 21 6 -0.000000125 -0.000000082 -0.000000202 22 6 0.000000188 0.000000109 0.000000087 23 6 0.000000617 0.000000232 0.000000270 24 6 0.000000690 0.000000212 0.000000305 25 6 0.000001186 0.000000394 0.000000293 26 6 0.000001465 0.000000474 0.000000354 27 6 0.000001805 0.000000630 0.000000498 28 6 0.000001909 0.000000604 0.000000358 29 6 0.000001590 0.000000536 0.000000286 30 6 0.000001249 0.000000361 0.000000179 31 6 0.000002252 0.000000737 0.000000447 32 1 -0.000001787 -0.000000636 -0.000000933 33 1 -0.000001028 -0.000000350 -0.000000503 34 1 -0.000001091 -0.000000302 0.000000401 35 1 -0.000001445 -0.000000400 0.000000481 36 1 -0.000000055 -0.000000023 -0.000000234 37 1 0.000000781 0.000000254 0.000000434 38 1 0.000001392 0.000000439 0.000000447 39 1 0.000002019 0.000000667 0.000000567 40 1 0.000001686 0.000000526 0.000000198 41 1 0.000001032 0.000000335 0.000000088 42 1 -0.000000489 -0.000000225 -0.000000790 43 1 -0.000000410 -0.000000185 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002579 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000027 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= 1.55D-11 DEPred=-9.51D-12 R=-1.63D+00 Trust test=-1.63D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.31453979D-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: 0.40753 0.59247 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 -0.00000 0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 -0.00000 0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 0.00000 2.59601 R5 1.82650 -0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 -0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 -0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 -0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 -0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 -0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92595 -0.00000 -0.00000 0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 -0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 0.00000 2.04788 R27 2.63752 -0.00000 -0.00000 0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 -0.00000 0.00000 2.06049 R30 2.58835 -0.00000 -0.00000 0.00000 -0.00000 2.58835 R31 2.60899 0.00000 -0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 -0.00000 0.00000 2.05106 R33 2.65759 -0.00000 -0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 -0.00000 0.00000 2.04443 R35 2.77891 -0.00000 -0.00000 0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 -0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 -0.00000 0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 -0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 -0.00000 0.00000 2.04926 R40 2.64701 -0.00000 -0.00000 0.00000 0.00000 2.64701 R41 2.04906 -0.00000 -0.00000 0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 -0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 -0.00000 0.00000 2.61635 R45 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 A1 1.55442 0.00000 -0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 -0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 0.00000 0.00000 -0.00000 0.00000 1.78742 A4 1.78573 0.00000 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0.00000 0.07026 D59 3.13785 -0.00000 -0.00000 0.00000 -0.00000 3.13785 D60 -0.05385 -0.00000 -0.00000 0.00000 -0.00000 -0.05385 D61 0.05274 -0.00000 -0.00000 0.00000 -0.00000 0.05274 D62 -3.13896 -0.00000 -0.00000 0.00000 -0.00000 -3.13896 D63 -3.10807 0.00000 0.00000 -0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 -0.00000 0.00000 0.08496 D65 0.08437 -0.00000 0.00000 -0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 -0.00000 0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 -0.00000 -0.00000 0.00000 -0.00000 3.05114 D69 3.06302 -0.00000 -0.00000 0.00000 -0.00000 3.06302 D70 -0.04059 -0.00000 -0.00000 0.00000 -0.00000 -0.04059 D71 0.08270 0.00000 -0.00000 0.00000 -0.00000 0.08270 D72 -3.11815 -0.00000 -0.00000 -0.00000 -0.00000 -3.11815 D73 -3.06582 0.00000 -0.00000 0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 -0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 -0.00000 0.00000 0.00314 D76 3.13500 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.300817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200609 5.357296 7.722658 2 9 0 -0.349919 7.417947 1.469614 3 9 0 2.952300 10.149495 4.814115 4 8 0 2.729745 5.925647 5.047760 5 1 0 1.785134 5.732433 4.980048 6 7 0 5.158139 6.088284 1.631979 7 7 0 4.906017 8.150117 2.525587 8 7 0 4.745844 7.199222 3.471110 9 7 0 1.882677 7.727844 8.746253 10 7 0 -0.105234 9.146650 15.942547 11 6 0 5.151699 7.433666 1.444590 12 6 0 4.894491 5.980071 2.920976 13 6 0 4.414074 7.549003 4.828425 14 6 0 2.914221 7.317102 5.135081 15 6 0 2.014236 8.094529 4.123090 16 6 0 1.193725 7.391110 3.236053 17 6 0 0.433830 8.105579 2.322587 18 6 0 0.417226 9.501101 2.306409 19 6 0 1.256595 10.199060 3.160036 20 6 0 2.045119 9.486321 4.023920 21 6 0 2.562534 7.842268 6.470885 22 6 0 2.206055 7.121808 7.593365 23 6 0 1.769415 5.504773 9.340495 24 6 0 1.643083 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070094 6.427765 12.128684 27 6 0 0.716139 6.893108 13.384917 28 6 0 0.558536 8.268834 13.596118 29 6 0 0.758863 9.171485 12.542727 30 6 0 1.112067 8.695796 11.291389 31 6 0 0.192528 8.752924 14.890559 32 1 0 5.339631 7.900385 0.486927 33 1 0 4.803695 5.067494 3.491975 34 1 0 1.168353 6.308362 3.198596 35 1 0 -0.298585 9.996201 1.649610 36 1 0 2.576519 8.920320 6.595971 37 1 0 1.619103 4.621715 9.947163 38 1 0 1.191595 5.359518 11.987058 39 1 0 0.562540 6.197425 14.202331 40 1 0 0.636463 10.235971 12.710066 41 1 0 1.268417 9.385569 10.469752 42 1 0 4.668004 8.597188 4.970535 43 1 0 4.998706 6.932088 5.515104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060598 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799153 4.441008 4.571678 0.966543 0.000000 6 N 6.810117 5.668604 5.611163 4.194175 4.765853 7 N 6.490657 5.410732 3.612739 4.005719 4.648600 8 N 5.286452 5.479109 3.704669 2.858754 3.632377 9 N 2.601601 7.617743 4.740275 4.200511 4.263272 10 N 9.340379 14.577862 11.584309 11.709327 11.636440 11 C 7.241159 5.501697 4.854563 4.595956 5.169856 12 C 5.540848 5.628302 4.973950 3.035177 3.737539 13 C 4.252011 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617725 2.362279 2.463943 2.523165 16 C 5.027906 2.346032 3.632018 2.790917 2.478404 17 C 6.311524 1.347095 4.089987 4.177307 3.810504 18 C 7.048924 2.372398 3.624307 5.064249 4.818960 19 C 6.719476 3.629464 2.369356 4.898543 4.852067 20 C 5.545601 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803029 2.867072 2.393048 2.697842 22 C 1.769251 6.642367 4.177081 2.860971 2.989476 23 C 1.680796 8.372729 6.592479 4.418930 4.366415 24 C 2.560246 8.511941 6.059133 4.890757 4.877706 25 C 3.989369 9.735117 7.067090 6.350120 6.313191 26 C 4.673011 10.798734 8.420029 7.290133 7.217878 27 C 6.051739 11.974405 9.437326 8.631267 8.551710 28 C 6.758031 12.190217 9.294653 9.125738 9.065017 29 C 6.313457 11.265795 8.093153 8.402046 8.371047 30 C 5.006630 10.011871 6.888743 7.019509 7.004824 31 C 8.181778 13.498081 10.540469 10.550434 10.482271 32 H 8.287132 5.793911 5.429769 5.613581 6.125569 33 H 4.975813 6.014508 5.567984 2.730963 3.430483 34 H 4.736794 2.554546 4.532843 2.450270 1.971214 35 H 8.040356 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091035 2.197065 3.374685 3.660617 37 H 2.414053 9.141378 7.660414 5.190175 5.092494 38 H 4.382148 10.827282 8.803129 7.130236 7.041985 39 H 6.736116 12.823586 10.462716 9.411526 9.314584 40 H 7.149983 11.630218 8.229011 9.037237 9.019672 41 H 4.964121 9.353771 5.950233 6.595797 6.614322 42 H 4.915192 6.231100 2.319001 3.301506 4.064215 43 H 3.896487 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929328 6.025305 0.000000 10 N 15.551496 14.356898 13.522653 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205802 1.345761 6.786722 14.303348 13 C 3.592297 2.430310 1.440389 4.667905 12.103732 14 C 4.337844 3.386831 2.477406 3.778010 11.369505 15 C 4.484951 3.304165 2.947598 4.639548 12.053989 16 C 4.470681 3.855122 3.565056 5.563304 12.892796 17 C 5.183195 4.477013 4.553466 6.595857 13.670322 18 C 5.880343 4.692808 5.039058 6.838390 13.650745 19 C 5.869879 4.233081 4.612011 6.140416 12.897857 20 C 5.192199 3.495022 3.581945 5.041732 12.115818 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732095 5.833489 4.842469 1.342015 8.896677 23 C 8.440685 7.954816 6.795585 2.303909 7.769470 24 C 8.856842 8.010771 6.990411 1.335829 6.853888 25 C 10.279969 9.321068 8.355244 2.435633 5.383617 26 C 11.269790 10.483333 9.437153 3.713668 4.829004 27 C 12.590101 11.707271 10.705876 4.855388 3.506362 28 C 13.001990 11.894172 11.008787 5.056402 2.591694 29 C 12.161587 10.889682 10.103469 4.214294 3.507998 30 C 10.792313 9.567189 8.752190 2.829926 4.828909 31 C 14.406511 13.246618 12.391549 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573983 13.991205 34 H 4.291983 4.220798 3.696801 5.770761 13.118162 35 H 6.711778 5.591354 6.048737 7.763098 14.319467 36 H 6.271077 4.752663 4.175273 2.554825 9.726330 37 H 9.155211 8.850605 7.639327 3.340612 7.706685 38 H 11.112706 10.540579 9.409494 4.073006 5.627612 39 H 13.384514 12.610518 11.561260 5.818396 3.488867 40 H 12.663841 11.238482 10.557801 4.853407 3.490798 41 H 10.203346 8.824298 8.115023 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771777 11.977927 43 H 3.976944 3.229458 2.076828 4.558859 11.818885 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344733 3.973157 3.596002 2.563570 1.398167 17 C 4.845681 4.977283 4.736174 3.831991 2.395750 18 C 5.237581 5.728983 5.113321 4.359612 2.798074 19 C 5.075627 5.575958 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510215 3.564091 2.565697 3.609126 23 C 8.803737 7.155574 5.615325 4.720236 5.829931 24 C 9.012399 7.591636 5.669798 4.785901 5.750680 25 C 10.377492 9.017231 6.990700 6.156732 7.027684 26 C 11.481341 9.980397 8.107599 7.287125 8.231587 27 C 12.749031 11.304261 9.344436 8.548165 9.429204 28 C 13.017460 11.747237 9.604987 8.834262 9.585807 29 C 12.061744 10.948362 8.689274 7.934578 8.580564 30 C 10.717791 9.578398 7.347672 6.561149 7.249823 31 C 14.391939 13.155535 10.978043 10.229298 10.940315 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495541 3.750861 3.838000 2.795637 2.181880 35 H 6.026127 6.686831 6.188926 5.445016 3.883761 36 H 5.947976 5.246298 2.895055 2.195119 2.667064 37 H 9.627048 7.870235 6.525516 5.665560 6.792377 38 H 11.451120 9.812766 8.150107 7.331382 8.366541 39 H 13.614281 12.086440 10.224050 9.433934 10.358452 40 H 12.455971 11.492161 9.143873 8.431392 8.956572 41 H 10.017153 9.040456 6.715111 5.953649 6.519443 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541373 4.670020 4.969601 4.268685 2.993036 22 C 4.481462 5.647096 6.067360 5.479541 4.284596 23 C 6.415130 7.602566 8.202282 7.778007 6.647910 24 C 6.527363 7.605175 7.972873 7.379805 6.293846 25 C 7.833035 8.820716 9.069368 8.415772 7.410309 26 C 8.945512 9.968923 10.312551 9.731089 8.717375 27 C 10.172292 11.132157 11.385267 10.759628 9.804040 28 C 10.416563 11.275402 11.357639 10.636017 9.763154 29 C 9.485411 10.280713 10.247320 9.451907 8.621117 30 C 8.160717 9.013754 9.047717 8.270405 7.369642 31 C 11.776436 12.586946 12.608374 11.867128 11.047797 32 H 5.000560 5.242007 5.486609 5.394497 5.087172 33 H 4.300764 5.449141 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896541 2.686669 37 H 7.272516 8.466188 9.145165 8.792229 7.676633 38 H 8.983733 10.075567 10.557809 10.066862 9.009471 39 H 11.049096 12.032703 12.346998 11.765504 10.798840 40 H 9.907608 10.605628 10.431883 9.570214 8.831501 41 H 7.503988 8.289222 8.208413 7.354853 6.493240 42 H 4.066161 5.018120 5.097425 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470535 0.000000 26 C 6.019874 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805572 9.842310 10.005824 11.351615 33 H 4.647158 5.271559 6.603276 7.213128 8.658099 34 H 3.873562 4.588302 6.223340 6.566674 7.935352 35 H 6.005841 7.061415 9.143264 8.881440 9.916280 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202555 4.841418 2.712797 2.746677 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477438 3.778542 4.072690 2.667574 2.149547 42 H 2.693317 3.888082 6.087808 5.899805 7.096052 43 H 2.770718 3.486268 5.205686 5.384645 6.699869 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487115 13.738610 13.958707 12.959223 11.629332 33 H 9.506989 10.858696 11.417690 10.729377 9.360745 34 H 8.931426 10.213107 10.598291 9.781510 8.437790 35 H 11.154281 12.180980 12.101136 10.975352 9.830813 36 H 6.252443 7.325324 7.314283 6.223413 4.923614 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300027 9.451082 9.560137 8.541036 7.253110 43 H 7.708941 8.959679 9.316908 8.507565 7.182067 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836393 4.164470 0.000000 34 H 11.984578 5.223720 3.852472 0.000000 35 H 13.308255 6.126480 7.329374 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821532 37 H 6.598422 10.681202 7.211782 6.970732 10.070353 38 H 4.576424 12.486602 9.235745 8.839565 11.427261 39 H 2.672291 14.623029 11.574795 11.020958 13.143175 40 H 2.674147 13.303378 11.360113 10.304226 11.102499 41 H 4.593617 10.882893 8.934950 7.896133 8.979046 42 H 10.883980 4.586868 3.829267 4.541591 6.136186 43 H 10.691770 5.131900 2.758222 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607658 2.210947 0.000000 39 H 8.326283 4.658932 2.450558 0.000000 40 H 6.548046 6.333963 4.960918 4.306063 0.000000 41 H 4.115066 4.805246 4.303163 4.959302 2.478216 42 H 2.668477 7.061658 8.473460 10.384593 8.879148 43 H 3.314865 6.033464 7.671588 9.781984 9.039485 41 42 43 41 H 0.000000 42 H 6.513074 0.000000 43 H 6.669570 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167521 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474385082 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000042 0.000024 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2791 1270. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2358 1522. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000170 0.000000074 0.000000187 2 9 -0.000001531 -0.000000404 0.000000719 3 9 -0.000000506 -0.000000186 -0.000000427 4 8 -0.000000564 -0.000000172 -0.000000014 5 1 -0.000000591 -0.000000159 0.000000265 6 7 -0.000001517 -0.000000517 -0.000000726 7 7 -0.000001217 -0.000000461 -0.000000806 8 7 -0.000000975 -0.000000344 -0.000000689 9 7 0.000000520 0.000000170 0.000000053 10 7 0.000002573 0.000000832 0.000000501 11 6 -0.000001535 -0.000000556 -0.000000827 12 6 -0.000001161 -0.000000403 -0.000000622 13 6 -0.000000581 -0.000000239 -0.000000638 14 6 -0.000000508 -0.000000157 -0.000000192 15 6 -0.000000770 -0.000000257 -0.000000002 16 6 -0.000001028 -0.000000286 0.000000297 17 6 -0.000001269 -0.000000334 0.000000443 18 6 -0.000001243 -0.000000356 0.000000328 19 6 -0.000001002 -0.000000285 0.000000011 20 6 -0.000000772 -0.000000268 -0.000000135 21 6 -0.000000117 -0.000000050 -0.000000132 22 6 0.000000179 0.000000054 0.000000035 23 6 0.000000633 0.000000209 0.000000280 24 6 0.000000772 0.000000253 0.000000202 25 6 0.000001158 0.000000385 0.000000274 26 6 0.000001426 0.000000469 0.000000421 27 6 0.000001789 0.000000611 0.000000471 28 6 0.000001889 0.000000610 0.000000408 29 6 0.000001624 0.000000510 0.000000273 30 6 0.000001262 0.000000414 0.000000199 31 6 0.000002276 0.000000726 0.000000428 32 1 -0.000001794 -0.000000632 -0.000000916 33 1 -0.000001023 -0.000000367 -0.000000521 34 1 -0.000001074 -0.000000290 0.000000389 35 1 -0.000001409 -0.000000390 0.000000489 36 1 -0.000000054 -0.000000038 -0.000000229 37 1 0.000000776 0.000000272 0.000000410 38 1 0.000001364 0.000000457 0.000000461 39 1 0.000002007 0.000000668 0.000000561 40 1 0.000001699 0.000000537 0.000000200 41 1 0.000001049 0.000000327 0.000000098 42 1 -0.000000518 -0.000000232 -0.000000788 43 1 -0.000000407 -0.000000193 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002573 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000008 Search for a local minimum. Step number 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= -4.37D-11 DEPred=-1.30D-11 R= 3.36D+00 Trust test= 3.36D+00 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.27470094D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.75668 0.24332 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 0.00000 -0.00000 0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 0.00000 -0.00000 0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49468 0.00000 -0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 -0.00000 0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 -0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 -0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 -0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 0.00000 -0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 -0.00000 -0.00000 0.00000 -0.00000 2.05569 R20 2.06483 0.00000 -0.00000 0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 0.00000 2.95093 R22 2.79261 -0.00000 -0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 -0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 -0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 -0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 -0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 -0.00000 0.00000 2.65759 R34 2.04443 0.00000 -0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 -0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 -0.00000 0.00000 2.64884 R38 2.61845 -0.00000 -0.00000 0.00000 -0.00000 2.61845 R39 2.04926 0.00000 -0.00000 0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 -0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 -0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 -0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 0.00000 -0.00000 0.00000 -0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 -0.00000 -0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 -0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 -0.00000 -0.00000 0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 -0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 -0.00000 0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 -0.00000 0.00000 2.15149 A11 2.12136 -0.00000 -0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 -0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 -0.00000 0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 0.00000 2.14113 A15 1.95345 0.00000 -0.00000 0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 -0.00000 0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 -0.00000 0.00000 1.90907 A18 1.92257 -0.00000 -0.00000 0.00000 0.00000 1.92257 A19 1.88522 0.00000 -0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 0.00000 0.00000 -0.00000 0.00000 1.83688 A22 1.95707 -0.00000 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0.00000 -0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.112699D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200614 5.357296 7.722659 2 9 0 -0.349922 7.417941 1.469619 3 9 0 2.952299 10.149495 4.814114 4 8 0 2.729749 5.925647 5.047760 5 1 0 1.785139 5.732431 4.980049 6 7 0 5.158139 6.088287 1.631977 7 7 0 4.906016 8.150120 2.525585 8 7 0 4.745845 7.199225 3.471108 9 7 0 1.882679 7.727843 8.746253 10 7 0 -0.105237 9.146651 15.942544 11 6 0 5.151697 7.433669 1.444588 12 6 0 4.894493 5.980074 2.920974 13 6 0 4.414076 7.549005 4.828423 14 6 0 2.914223 7.317102 5.135081 15 6 0 2.014236 8.094528 4.123092 16 6 0 1.193724 7.391107 3.236056 17 6 0 0.433828 8.105575 2.322591 18 6 0 0.417221 9.501097 2.306412 19 6 0 1.256591 10.199057 3.160038 20 6 0 2.045118 9.486319 4.023921 21 6 0 2.562537 7.842267 6.470886 22 6 0 2.206058 7.121807 7.593366 23 6 0 1.769418 5.504772 9.340496 24 6 0 1.643084 6.851459 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070081 6.427765 12.128680 27 6 0 0.716125 6.893108 13.384913 28 6 0 0.558534 8.268834 13.596116 29 6 0 0.758874 9.171486 12.542729 30 6 0 1.112079 8.695796 11.291391 31 6 0 0.192525 8.752925 14.890558 32 1 0 5.339628 7.900389 0.486925 33 1 0 4.803698 5.067497 3.491973 34 1 0 1.168353 6.308359 3.198599 35 1 0 -0.298591 9.996196 1.649615 36 1 0 2.576521 8.920319 6.595972 37 1 0 1.619107 4.621715 9.947164 38 1 0 1.191572 5.359516 11.987053 39 1 0 0.562516 6.197424 14.202325 40 1 0 0.636484 10.235973 12.710070 41 1 0 1.268439 9.385571 10.469756 42 1 0 4.668004 8.597190 4.970533 43 1 0 4.998710 6.932090 5.515102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060595 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799153 4.441008 4.571678 0.966543 0.000000 6 N 6.810119 5.668605 5.611162 4.194176 4.765853 7 N 6.490658 5.410733 3.612738 4.005719 4.648600 8 N 5.286453 5.479110 3.704668 2.858754 3.632377 9 N 2.601601 7.617740 4.740275 4.200511 4.263271 10 N 9.340379 14.577856 11.584308 11.709327 11.636440 11 C 7.241160 5.501699 4.854561 4.595957 5.169856 12 C 5.540850 5.628303 4.973949 3.035177 3.737539 13 C 4.252012 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525932 3.617725 2.362279 2.463943 2.523165 16 C 5.027904 2.346032 3.632018 2.790917 2.478404 17 C 6.311522 1.347095 4.089987 4.177307 3.810503 18 C 7.048922 2.372398 3.624307 5.064249 4.818959 19 C 6.719475 3.629464 2.369356 4.898543 4.852066 20 C 5.545600 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803028 2.867073 2.393048 2.697842 22 C 1.769250 6.642364 4.177081 2.860972 2.989475 23 C 1.680796 8.372725 6.592480 4.418931 4.366414 24 C 2.560246 8.511937 6.059134 4.890758 4.877705 25 C 3.989369 9.735112 7.067090 6.350120 6.313191 26 C 4.673011 10.798724 8.420030 7.290134 7.217876 27 C 6.051739 11.974395 9.437326 8.631267 8.551708 28 C 6.758031 12.190211 9.294652 9.125738 9.065016 29 C 6.313457 11.265794 8.093152 8.402046 8.371049 30 C 5.006630 10.011871 6.888742 7.019509 7.004826 31 C 8.181778 13.498075 10.540469 10.550434 10.482270 32 H 8.287134 5.793913 5.429768 5.613581 6.125569 33 H 4.975815 6.014509 5.567983 2.730963 3.430482 34 H 4.736792 2.554546 4.532843 2.450270 1.971213 35 H 8.040354 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091035 2.197066 3.374685 3.660618 37 H 2.414053 9.141374 7.660415 5.190175 5.092493 38 H 4.382149 10.827268 8.803130 7.130237 7.041981 39 H 6.736116 12.823573 10.462717 9.411526 9.314581 40 H 7.149984 11.630221 8.229009 9.037237 9.019674 41 H 4.964121 9.353776 5.950232 6.595797 6.614325 42 H 4.915194 6.231101 2.319000 3.301506 4.064215 43 H 3.896489 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929329 6.025306 0.000000 10 N 15.551498 14.356898 13.522655 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205802 1.345761 6.786723 14.303350 13 C 3.592297 2.430310 1.440389 4.667906 12.103733 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484951 3.304165 2.947598 4.639546 12.053987 16 C 4.470682 3.855123 3.565057 5.563301 12.892792 17 C 5.183196 4.477014 4.553466 6.595854 13.670317 18 C 5.880343 4.692808 5.039059 6.838388 13.650740 19 C 5.869879 4.233081 4.612011 6.140414 12.897853 20 C 5.192198 3.495022 3.581945 5.041731 12.115816 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732095 5.833490 4.842470 1.342015 8.896677 23 C 8.440686 7.954817 6.795586 2.303909 7.769470 24 C 8.856843 8.010772 6.990413 1.335829 6.853889 25 C 10.279971 9.321069 8.355246 2.435633 5.383617 26 C 11.269794 10.483336 9.437157 3.713668 4.829004 27 C 12.590105 11.707274 10.705880 4.855388 3.506362 28 C 13.001992 11.894173 11.008788 5.056402 2.591694 29 C 12.161586 10.889681 10.103467 4.214293 3.507998 30 C 10.792312 9.567187 8.752188 2.829926 4.828909 31 C 14.406512 13.246619 12.391551 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573984 13.991207 34 H 4.291985 4.220800 3.696803 5.770759 13.118158 35 H 6.711779 5.591355 6.048737 7.763095 14.319461 36 H 6.271077 4.752662 4.175273 2.554824 9.726329 37 H 9.155213 8.850607 7.639329 3.340613 7.706686 38 H 11.112712 10.540585 9.409500 4.073007 5.627612 39 H 13.384518 12.610522 11.561266 5.818396 3.488867 40 H 12.663839 11.238479 10.557798 4.853407 3.490798 41 H 10.203343 8.824294 8.115019 2.468970 5.647608 42 H 4.204853 2.496856 2.051497 4.771778 11.977929 43 H 3.976944 3.229458 2.076828 4.558861 11.818888 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344735 3.973157 3.596002 2.563570 1.398167 17 C 4.845682 4.977284 4.736174 3.831991 2.395750 18 C 5.237581 5.728983 5.113321 4.359612 2.798074 19 C 5.075627 5.575957 4.447021 3.867067 2.435270 20 C 4.529588 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825066 5.510216 3.564092 2.565697 3.609125 23 C 8.803739 7.155576 5.615327 4.720236 5.829929 24 C 9.012400 7.591638 5.669800 4.785901 5.750678 25 C 10.377493 9.017233 6.990702 6.156732 7.027683 26 C 11.481344 9.980401 8.107603 7.287126 8.231584 27 C 12.749034 11.304265 9.344440 8.548165 9.429201 28 C 13.017461 11.747239 9.604988 8.834261 9.585804 29 C 12.061743 10.948362 8.689273 7.934577 8.580563 30 C 10.717790 9.578397 7.347671 6.561148 7.249823 31 C 14.391940 13.155536 10.978045 10.229298 10.940313 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495543 3.750862 3.838000 2.795637 2.181880 35 H 6.026128 6.686831 6.188926 5.445016 3.883761 36 H 5.947976 5.246298 2.895054 2.195119 2.667064 37 H 9.627049 7.870237 6.525518 5.665560 6.792376 38 H 11.451125 9.812772 8.150115 7.331383 8.366537 39 H 13.614285 12.086445 10.224056 9.433934 10.358448 40 H 12.455968 11.492159 9.143870 8.431391 8.956572 41 H 10.017150 9.040453 6.715106 5.953648 6.519445 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541372 4.670020 4.969601 4.268684 2.993036 22 C 4.481461 5.647094 6.067358 5.479539 4.284595 23 C 6.415128 7.602563 8.202279 7.778005 6.647909 24 C 6.527360 7.605172 7.972869 7.379803 6.293845 25 C 7.833032 8.820712 9.069364 8.415769 7.410307 26 C 8.945506 9.968914 10.312543 9.731083 8.717372 27 C 10.172286 11.132149 11.385259 10.759622 9.804037 28 C 10.416560 11.275397 11.357634 10.636013 9.763151 29 C 9.485410 10.280713 10.247319 9.451906 8.621116 30 C 8.160717 9.013754 9.047717 8.270404 7.369641 31 C 11.776432 12.586941 12.608369 11.867124 11.047794 32 H 5.000561 5.242008 5.486610 5.394497 5.087171 33 H 4.300764 5.449141 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896540 2.686669 37 H 7.272513 8.466184 9.145162 8.792226 7.676631 38 H 8.983725 10.075556 10.557798 10.066855 9.009468 39 H 11.049089 12.032693 12.346988 11.765497 10.798836 40 H 9.907609 10.605630 10.431884 9.570214 8.831501 41 H 7.503991 8.289226 8.208416 7.354855 6.493241 42 H 4.066161 5.018121 5.097425 4.181102 2.926800 43 H 4.458998 5.692745 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726650 3.019099 2.506586 1.400873 27 C 7.218997 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216952 4.262233 2.791924 29 C 6.472040 5.549029 4.971950 3.755124 2.420680 30 C 5.105841 4.165288 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842311 10.005825 11.351615 33 H 4.647158 5.271561 6.603278 7.213131 8.658101 34 H 3.873562 4.588300 6.223337 6.566671 7.935349 35 H 6.005840 7.061413 9.143260 8.881436 9.916275 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202556 4.841419 2.712797 2.746678 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954633 6.192112 5.917925 4.623381 3.405000 41 H 4.477437 3.778542 4.072690 2.667574 2.149547 42 H 2.693317 3.888082 6.087809 5.899807 7.096053 43 H 2.770718 3.486269 5.205689 5.384648 6.699872 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487118 13.738613 13.958707 12.959221 11.629331 33 H 9.506994 10.858700 11.417692 10.729377 9.360744 34 H 8.931420 10.213101 10.598288 9.781510 8.437790 35 H 11.154272 12.180970 12.101130 10.975350 9.830813 36 H 6.252444 7.325325 7.314283 6.223411 4.923613 37 H 2.884833 4.218143 5.266987 5.308237 4.319973 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300032 9.451086 9.560138 8.541034 7.253108 43 H 7.708948 8.959686 9.316911 8.507563 7.182065 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836395 4.164470 0.000000 34 H 11.984575 5.223722 3.852472 0.000000 35 H 13.308249 6.126481 7.329374 4.260448 0.000000 36 H 8.632011 6.781996 5.425806 4.510810 5.821531 37 H 6.598423 10.681203 7.211784 6.970729 10.070349 38 H 4.576424 12.486607 9.235752 8.839556 11.427249 39 H 2.672291 14.623033 11.574801 11.020950 13.143162 40 H 2.674147 13.303375 11.360111 10.304227 11.102500 41 H 4.593617 10.882889 8.934947 7.896136 8.979050 42 H 10.883981 4.586868 3.829267 4.541592 6.136187 43 H 10.691773 5.131900 2.758222 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607659 2.210947 0.000000 39 H 8.326283 4.658932 2.450558 0.000000 40 H 6.548044 6.333964 4.960918 4.306063 0.000000 41 H 4.115063 4.805247 4.303163 4.959302 2.478216 42 H 2.668476 7.061659 8.473468 10.384599 8.879144 43 H 3.314865 6.033466 7.671599 9.781993 9.039481 41 42 43 41 H 0.000000 42 H 6.513067 0.000000 43 H 6.669564 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167520 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474746543 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3024. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2353 1845. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3024. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2988 859. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000131 0.000000082 0.000000331 2 9 -0.000001533 -0.000000421 0.000000698 3 9 -0.000000448 -0.000000108 -0.000000357 4 8 -0.000000588 -0.000000169 -0.000000014 5 1 -0.000000575 -0.000000168 0.000000253 6 7 -0.000001509 -0.000000504 -0.000000746 7 7 -0.000001216 -0.000000489 -0.000000781 8 7 -0.000000985 -0.000000325 -0.000000693 9 7 0.000000528 -0.000000003 0.000000071 10 7 0.000002587 0.000000814 0.000000458 11 6 -0.000001533 -0.000000569 -0.000000833 12 6 -0.000001166 -0.000000385 -0.000000605 13 6 -0.000000569 -0.000000237 -0.000000646 14 6 -0.000000562 -0.000000098 -0.000000099 15 6 -0.000000704 -0.000000469 0.000000059 16 6 -0.000001000 -0.000000235 0.000000300 17 6 -0.000001305 -0.000000423 0.000000457 18 6 -0.000001421 -0.000000721 0.000000157 19 6 -0.000001007 0.000000577 -0.000000018 20 6 -0.000000674 -0.000000667 -0.000000029 21 6 -0.000000165 -0.000000121 -0.000000014 22 6 0.000000194 0.000000159 0.000000012 23 6 0.000000663 0.000000227 0.000000155 24 6 0.000000803 0.000000371 0.000000073 25 6 0.000001161 0.000000366 0.000000266 26 6 0.000001446 0.000000481 0.000000381 27 6 0.000001818 0.000000526 0.000000452 28 6 0.000001908 0.000000566 0.000000348 29 6 0.000001626 0.000000565 0.000000187 30 6 0.000001260 0.000000378 0.000000165 31 6 0.000002219 0.000000803 0.000000621 32 1 -0.000001792 -0.000000632 -0.000000915 33 1 -0.000001024 -0.000000375 -0.000000520 34 1 -0.000001076 -0.000000275 0.000000390 35 1 -0.000001405 -0.000000350 0.000000472 36 1 -0.000000050 -0.000000096 -0.000000243 37 1 0.000000786 0.000000330 0.000000372 38 1 0.000001380 0.000000481 0.000000476 39 1 0.000002023 0.000000672 0.000000583 40 1 0.000001674 0.000000553 0.000000211 41 1 0.000001024 0.000000318 0.000000112 42 1 -0.000000514 -0.000000246 -0.000000794 43 1 -0.000000410 -0.000000184 -0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002587 RMS 0.000000798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000510 RMS 0.000000066 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= 1.73D-11 DEPred=-1.11D-12 R=-1.55D+01 Trust test=-1.55D+01 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.90803402D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11307 A7 2.25318 -0.00000 0.00000 -0.00000 -0.00000 2.25318 A8 1.95705 -0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 0.00000 0.00000 0.00000 0.00000 1.84598 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 -0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 -0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 -0.00000 -0.00000 2.06590 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 -0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06901 -0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 -0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 -0.00000 0.00000 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0.00000 0.00000 0.00010 0.00010 0.05913 D82 -3.08175 0.00000 0.00000 0.00010 0.00010 -3.08165 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00726 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00360 -0.00000 0.00000 -0.00001 -0.00001 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000413 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-1.915853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200570 5.357299 7.722650 2 9 0 -0.349892 7.417988 1.469572 3 9 0 2.952309 10.149497 4.814124 4 8 0 2.729710 5.925651 5.047755 5 1 0 1.785098 5.732448 4.980034 6 7 0 5.158139 6.088255 1.631999 7 7 0 4.906031 8.150093 2.525601 8 7 0 4.745838 7.199201 3.471125 9 7 0 1.882661 7.727848 8.746252 10 7 0 -0.105200 9.146635 15.942564 11 6 0 5.151715 7.433637 1.444608 12 6 0 4.894478 5.980048 2.920994 13 6 0 4.414061 7.548987 4.828436 14 6 0 2.914201 7.317104 5.135079 15 6 0 2.014236 8.094542 4.123081 16 6 0 1.193730 7.391132 3.236031 17 6 0 0.433852 8.105611 2.322558 18 6 0 0.417261 9.501133 2.306384 19 6 0 1.256625 10.199084 3.160024 20 6 0 2.045132 9.486333 4.023915 21 6 0 2.562513 7.842271 6.470882 22 6 0 2.206029 7.121811 7.593361 23 6 0 1.769387 5.504776 9.340489 24 6 0 1.643068 6.851464 9.725529 25 6 0 1.270717 7.321068 11.068399 26 6 0 1.070196 6.427770 12.128708 27 6 0 0.716250 6.893109 13.384946 28 6 0 0.558552 8.268826 13.596127 29 6 0 0.758774 9.171474 12.542714 30 6 0 1.111970 8.695789 11.291371 31 6 0 0.192553 8.752912 14.890573 32 1 0 5.339661 7.900353 0.486946 33 1 0 4.803665 5.067473 3.491994 34 1 0 1.168349 6.308385 3.198570 35 1 0 -0.298537 9.996241 1.649576 36 1 0 2.576505 8.920322 6.595970 37 1 0 1.619063 4.621720 9.947156 38 1 0 1.191779 5.359529 11.987099 39 1 0 0.562734 6.197429 14.202379 40 1 0 0.636300 10.235954 12.710037 41 1 0 1.268239 9.385559 10.469716 42 1 0 4.668001 8.597170 4.970546 43 1 0 4.998680 6.932067 5.515121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060614 0.000000 3 F 5.655952 5.436147 0.000000 4 O 2.785332 4.951203 4.236154 0.000000 5 H 2.799159 4.441010 4.571677 0.966543 0.000000 6 N 6.810105 5.668595 5.611175 4.194174 4.765851 7 N 6.490649 5.410720 3.612752 4.005717 4.648598 8 N 5.286441 5.479101 3.704678 2.858753 3.632376 9 N 2.601601 7.617767 4.740270 4.200510 4.263278 10 N 9.340376 14.577914 11.584312 11.709326 11.636450 11 C 7.241150 5.501685 4.854577 4.595955 5.169854 12 C 5.540835 5.628295 4.973958 3.035175 3.737538 13 C 4.252001 5.830469 2.983215 2.349544 3.199100 14 C 3.323496 4.909218 2.850774 1.406344 1.951934 15 C 4.525938 3.617724 2.362279 2.463942 2.523165 16 C 5.027917 2.346032 3.632017 2.790916 2.478406 17 C 6.311537 1.347095 4.089987 4.177306 3.810505 18 C 7.048935 2.372398 3.624307 5.064248 4.818960 19 C 6.719484 3.629465 2.369356 4.898545 4.852068 20 C 5.545604 4.066799 1.373749 3.767672 3.882453 21 C 2.805888 5.803035 2.867069 2.393048 2.697842 22 C 1.769251 6.642382 4.177077 2.860970 2.989480 23 C 1.680795 8.372757 6.592474 4.418928 4.366423 24 C 2.560246 8.511972 6.059128 4.890756 4.877714 25 C 3.989368 9.735155 7.067087 6.350119 6.313200 26 C 4.673008 10.798813 8.420021 7.290131 7.217901 27 C 6.051736 11.974484 9.437320 8.631265 8.551731 28 C 6.758028 12.190264 9.294653 9.125736 9.065025 29 C 6.313456 11.265803 8.093159 8.402045 8.371043 30 C 5.006629 10.011871 6.888748 7.019508 7.004817 31 C 8.181775 13.498131 10.540471 10.550433 10.482280 32 H 8.287124 5.793897 5.429785 5.613579 6.125567 33 H 4.975797 6.014505 5.567990 2.730962 3.430482 34 H 4.736807 2.554547 4.532843 2.450269 1.971217 35 H 8.040369 2.585039 4.539366 6.106358 5.797708 36 H 3.755778 6.091039 2.197060 3.374685 3.660617 37 H 2.414053 9.141407 7.660410 5.190173 5.092502 38 H 4.382144 10.827389 8.803114 7.130232 7.042020 39 H 6.736113 12.823690 10.462707 9.411524 9.314613 40 H 7.149982 11.630200 8.229023 9.037237 9.019659 41 H 4.964121 9.353731 5.950245 6.595796 6.614301 42 H 4.915185 6.231094 2.319005 3.301506 4.064215 43 H 3.896472 6.723824 3.876969 2.525772 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001851 6.929325 6.025298 0.000000 10 N 15.551485 14.356894 13.522643 7.599438 0.000000 11 C 1.358385 1.319931 2.080016 8.005453 15.516451 12 C 1.320126 2.205802 1.345761 6.786713 14.303333 13 C 3.592297 2.430310 1.440389 4.667897 12.103720 14 C 4.337845 3.386832 2.477406 3.778009 11.369507 15 C 4.484953 3.304165 2.947598 4.639557 12.054007 16 C 4.470676 3.855115 3.565050 5.563321 12.892827 17 C 5.183192 4.477006 4.553461 6.595877 13.670365 18 C 5.880345 4.692805 5.039057 6.838409 13.650789 19 C 5.869888 4.233086 4.612016 6.140430 12.897889 20 C 5.192207 3.495029 3.581950 5.041739 12.115837 21 C 5.764428 4.599138 3.765501 2.377519 9.926269 22 C 6.732089 5.833486 4.842464 1.342015 8.896678 23 C 8.440670 7.954805 6.795571 2.303909 7.769466 24 C 8.856830 8.010763 6.990399 1.335829 6.853888 25 C 10.279957 9.321061 8.355232 2.435634 5.383616 26 C 11.269758 10.483305 9.437119 3.713666 4.829004 27 C 12.590072 11.707247 10.705845 4.855387 3.506362 28 C 13.001979 11.894167 11.008776 5.056403 2.591695 29 C 12.161593 10.889697 10.103478 4.214297 3.507998 30 C 10.792320 9.567204 8.752201 2.829930 4.828909 31 C 14.406499 13.246614 12.391539 6.454449 1.162050 32 H 2.151231 2.099172 3.122429 8.955263 16.433985 33 H 2.151099 3.232172 2.132615 6.573971 13.991184 34 H 4.291972 4.220787 3.696792 5.770779 13.118192 35 H 6.711778 5.591351 6.048735 7.763120 14.319522 36 H 6.271080 4.752667 4.175275 2.554824 9.726334 37 H 9.155196 8.850595 7.639314 3.340612 7.706677 38 H 11.112656 10.540533 9.409439 4.073001 5.627613 39 H 13.384473 12.610482 11.561217 5.818394 3.488868 40 H 12.663861 11.238512 10.557826 4.853412 3.490797 41 H 10.203371 8.824334 8.115057 2.468977 5.647608 42 H 4.204853 2.496857 2.051497 4.771770 11.977918 43 H 3.976944 3.229458 2.076827 4.558843 11.818861 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177893 3.769866 2.560140 1.561566 0.000000 16 C 4.344727 3.973153 3.595998 2.563569 1.398167 17 C 4.845675 4.977280 4.736170 3.831990 2.395749 18 C 5.237581 5.728984 5.113319 4.359611 2.798074 19 C 5.075635 5.575964 4.447023 3.867068 2.435273 20 C 4.529597 4.650725 3.164236 2.587571 1.395662 21 C 5.668720 4.637633 2.492363 1.477787 2.424133 22 C 6.825062 5.510208 3.564084 2.565696 3.609132 23 C 8.803726 7.155557 5.615312 4.720233 5.829939 24 C 9.012391 7.591622 5.669785 4.785899 5.750690 25 C 10.377484 9.017216 6.990687 6.156731 7.027697 26 C 11.481314 9.980360 8.107561 7.287120 8.231610 27 C 12.749007 11.304227 9.344401 8.548161 9.429228 28 C 13.017454 11.747222 9.604974 8.834262 9.585823 29 C 12.061756 10.948367 8.689285 7.934583 8.580570 30 C 10.717804 9.578404 7.347686 6.561154 7.249825 31 C 14.391934 13.155520 10.978031 10.229300 10.940332 32 H 1.081787 3.132148 4.452946 5.275242 4.931292 33 H 3.148279 1.080315 2.845309 3.366103 4.164413 34 H 4.495529 3.750852 3.837994 2.795636 2.181880 35 H 6.026126 6.686831 6.188923 5.445015 3.883761 36 H 5.947980 5.246300 2.895056 2.195119 2.667066 37 H 9.627036 7.870219 6.525504 5.665559 6.792385 38 H 11.451075 9.812710 8.150048 7.331371 8.366570 39 H 13.614245 12.086393 10.224003 9.433928 10.358482 40 H 12.455997 11.492179 9.143900 8.431400 8.956572 41 H 10.017184 9.040482 6.715150 5.953659 6.519434 42 H 3.744333 3.331859 1.087827 2.177487 2.830778 43 H 4.104153 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809685 2.400195 1.385774 0.000000 20 C 2.394893 2.719785 2.366452 1.369695 0.000000 21 C 3.541378 4.670025 4.969605 4.268688 2.993038 22 C 4.481474 5.647109 6.067371 5.479549 4.284600 23 C 6.415148 7.602588 8.202301 7.778021 6.647916 24 C 6.527383 7.605200 7.972896 7.379821 6.293854 25 C 7.833060 8.820747 9.069398 8.415793 7.410320 26 C 8.945559 9.968985 10.312611 9.731129 8.717396 27 C 10.172339 11.132220 11.385329 10.759670 9.804062 28 C 10.416592 11.275440 11.357678 10.636045 9.763170 29 C 9.485417 10.280721 10.247329 9.451916 8.621124 30 C 8.160718 9.013754 9.047718 8.270407 7.369645 31 C 11.776466 12.586986 12.608416 11.867159 11.047815 32 H 5.000552 5.242000 5.486609 5.394506 5.087181 33 H 4.300761 5.449140 6.348509 6.247010 5.236294 34 H 1.083692 2.130001 3.399084 3.891891 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942040 4.849408 4.837378 3.896542 2.686669 37 H 7.272534 8.466210 9.145184 8.792242 7.676639 38 H 8.983796 10.075652 10.557888 10.066913 9.009496 39 H 11.049157 12.032785 12.347077 11.765557 10.798867 40 H 9.907600 10.605615 10.431871 9.570210 8.831504 41 H 7.503965 8.289189 8.208381 7.354833 6.493233 42 H 4.066156 5.018115 5.097421 4.181101 2.926801 43 H 4.458995 5.692742 6.155120 5.497532 4.179883 21 22 23 24 25 21 C 0.000000 22 C 1.380616 0.000000 23 C 3.785178 2.420313 0.000000 24 C 3.524174 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556024 1.470535 0.000000 26 C 6.019869 4.726646 3.019098 2.506585 1.400873 27 C 7.218993 5.984496 4.403884 3.775189 2.420118 28 C 7.413968 6.329536 5.216948 4.262232 2.791923 29 C 6.472047 5.549032 4.971947 3.755124 2.420680 30 C 5.105848 4.165291 3.797459 2.476986 1.401704 31 C 8.794156 7.743635 6.621195 5.691852 4.221567 32 H 6.597228 7.805569 9.842300 10.005818 11.351609 33 H 4.647155 5.271550 6.603255 7.213110 8.658079 34 H 3.873567 4.588314 6.223359 6.566695 7.935377 35 H 6.005846 7.061429 9.143287 8.881468 9.916316 36 H 1.085375 2.089661 4.455309 3.865957 4.925984 37 H 4.831824 3.483581 1.081864 2.240860 2.943639 38 H 6.202544 4.841412 2.712797 2.746675 2.167458 39 H 8.153567 6.872701 5.057050 4.651566 3.403768 40 H 6.954644 6.192117 5.917921 4.623381 3.405000 41 H 4.477450 3.778548 4.072687 2.667574 2.149546 42 H 2.693317 3.888077 6.087796 5.899794 7.096040 43 H 2.770715 3.486256 5.205663 5.384622 6.699845 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429426 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487092 13.738590 13.958704 12.959237 11.629346 33 H 9.506947 10.858656 11.417669 10.729376 9.360747 34 H 8.931475 10.213155 10.598319 9.781515 8.437790 35 H 11.154354 12.181055 12.101183 10.975363 9.830815 36 H 6.252438 7.325321 7.314286 6.223422 4.923624 37 H 2.884830 4.218137 5.266978 5.308228 4.319965 38 H 1.084423 2.128843 3.384370 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147321 41 H 3.397056 3.874992 3.394877 2.145392 1.084122 42 H 8.299986 9.451046 9.560127 8.541053 7.253131 43 H 7.708880 8.959624 9.316884 8.507573 7.182081 31 32 33 34 35 31 C 0.000000 32 H 15.319401 0.000000 33 H 12.836372 4.164470 0.000000 34 H 11.984608 5.223707 3.852465 0.000000 35 H 13.308307 6.126478 7.329374 4.260448 0.000000 36 H 8.632016 6.782001 5.425805 4.510814 5.821535 37 H 6.598413 10.681192 7.211762 6.970752 10.070377 38 H 4.576425 12.486561 9.235682 8.839632 11.427358 39 H 2.672291 14.622998 11.574742 11.021020 13.143273 40 H 2.674147 13.303406 11.360126 10.304217 11.102485 41 H 4.593617 10.882923 8.934972 7.896109 8.979008 42 H 10.883971 4.586868 3.829267 4.541585 6.136183 43 H 10.691746 5.131899 2.758222 4.519604 7.238239 36 37 38 39 40 36 H 0.000000 37 H 5.533997 0.000000 38 H 6.607646 2.210950 0.000000 39 H 8.326276 4.658929 2.450559 0.000000 40 H 6.548061 6.333953 4.960919 4.306063 0.000000 41 H 4.115084 4.805238 4.303163 4.959302 2.478217 42 H 2.668479 7.061647 8.473395 10.384541 8.879186 43 H 3.314864 6.033443 7.671496 9.781909 9.039516 41 42 43 41 H 0.000000 42 H 6.513125 0.000000 43 H 6.669619 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167528 0.0585082 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6471814924 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000095 0.000054 -0.000031 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2545. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1783 1289. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3198. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2835 2589. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 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 0.000000247 0.000000038 -0.000000033 2 9 -0.000001541 -0.000000374 0.000000758 3 9 -0.000000697 -0.000000315 -0.000000591 4 8 -0.000000523 -0.000000187 -0.000000007 5 1 -0.000000644 -0.000000152 0.000000300 6 7 -0.000001534 -0.000000539 -0.000000615 7 7 -0.000001187 -0.000000359 -0.000000801 8 7 -0.000001008 -0.000000339 -0.000000691 9 7 0.000000483 0.000000292 0.000000127 10 7 0.000002559 0.000000848 0.000000532 11 6 -0.000001571 -0.000000586 -0.000000818 12 6 -0.000001136 -0.000000484 -0.000000682 13 6 -0.000000507 -0.000000231 -0.000000666 14 6 -0.000000493 -0.000000277 -0.000000231 15 6 -0.000000859 0.000000094 -0.000000131 16 6 -0.000001096 -0.000000400 0.000000294 17 6 -0.000001225 -0.000000292 0.000000425 18 6 -0.000001129 -0.000000028 0.000000470 19 6 -0.000000968 -0.000001080 0.000000059 20 6 -0.000000688 0.000000134 -0.000000125 21 6 -0.000000040 0.000000074 -0.000000241 22 6 0.000000150 -0.000000072 -0.000000003 23 6 0.000000602 0.000000218 0.000000479 24 6 0.000000815 0.000000167 0.000000277 25 6 0.000001131 0.000000362 0.000000259 26 6 0.000001395 0.000000503 0.000000492 27 6 0.000001784 0.000000612 0.000000431 28 6 0.000001868 0.000000693 0.000000453 29 6 0.000001641 0.000000435 0.000000297 30 6 0.000001246 0.000000469 0.000000289 31 6 0.000002328 0.000000659 0.000000285 32 1 -0.000001799 -0.000000621 -0.000000914 33 1 -0.000001012 -0.000000346 -0.000000566 34 1 -0.000001049 -0.000000311 0.000000359 35 1 -0.000001386 -0.000000394 0.000000502 36 1 -0.000000061 0.000000002 -0.000000208 37 1 0.000000757 0.000000231 0.000000420 38 1 0.000001328 0.000000457 0.000000475 39 1 0.000001993 0.000000660 0.000000563 40 1 0.000001716 0.000000524 0.000000196 41 1 0.000001072 0.000000337 0.000000088 42 1 -0.000000558 -0.000000214 -0.000000778 43 1 -0.000000405 -0.000000205 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002559 RMS 0.000000797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000450 RMS 0.000000071 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= 7.32D-11 DEPred=-1.92D-11 R=-3.82D+00 Trust test=-3.82D+00 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-5.80060348D-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: 0.37347 0.62653 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 -0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 0.00000 3.17624 R3 2.54564 -0.00000 -0.00000 0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 -0.00000 0.00000 -0.00000 2.59601 R5 1.82650 0.00000 -0.00000 0.00000 0.00000 1.82650 R6 2.65761 0.00000 -0.00000 -0.00000 -0.00000 2.65761 R7 2.56698 0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 -0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 -0.00000 0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 -0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 -0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 -0.00000 0.00000 -0.00000 2.92595 R19 2.05569 0.00000 -0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 0.00000 2.95093 R22 2.79261 0.00000 -0.00000 0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 0.00000 2.64215 R24 2.63742 -0.00000 -0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 -0.00000 0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 -0.00000 0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 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1.78573 -0.00000 -0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11307 -0.00000 -0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 0.00000 0.00000 0.00000 0.00000 1.95705 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 -0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 -0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 -0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 -0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 -0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 -0.00000 0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 -0.00000 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-0.00361 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D97 3.13931 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14059 0.00000 -0.00000 0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.982507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200597 5.357297 7.722656 2 9 0 -0.349907 7.417959 1.469596 3 9 0 2.952300 10.149496 4.814118 4 8 0 2.729732 5.925649 5.047759 5 1 0 1.785121 5.732438 4.980044 6 7 0 5.158138 6.088276 1.631986 7 7 0 4.906022 8.150110 2.525593 8 7 0 4.745841 7.199216 3.471116 9 7 0 1.882671 7.727845 8.746253 10 7 0 -0.105222 9.146645 15.942553 11 6 0 5.151704 7.433658 1.444597 12 6 0 4.894485 5.980064 2.920982 13 6 0 4.414068 7.548998 4.828429 14 6 0 2.914212 7.317103 5.135081 15 6 0 2.014235 8.094533 4.123086 16 6 0 1.193727 7.391116 3.236044 17 6 0 0.433839 8.105588 2.322575 18 6 0 0.417239 9.501111 2.306398 19 6 0 1.256605 10.199068 3.160030 20 6 0 2.045122 9.486325 4.023917 21 6 0 2.562525 7.842269 6.470884 22 6 0 2.206046 7.121809 7.593364 23 6 0 1.769408 5.504774 9.340494 24 6 0 1.643079 6.851461 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070126 6.427766 12.128692 27 6 0 0.716174 6.893108 13.384926 28 6 0 0.558542 8.268831 13.596121 29 6 0 0.758837 9.171481 12.542724 30 6 0 1.112038 8.695793 11.291384 31 6 0 0.192537 8.752920 14.890565 32 1 0 5.339642 7.900376 0.486935 33 1 0 4.803683 5.067488 3.491981 34 1 0 1.168352 6.308369 3.198586 35 1 0 -0.298566 9.996213 1.649594 36 1 0 2.576511 8.920321 6.595971 37 1 0 1.619093 4.621717 9.947162 38 1 0 1.191652 5.359521 11.987071 39 1 0 0.562601 6.197426 14.202347 40 1 0 0.636414 10.235966 12.710058 41 1 0 1.268363 9.385566 10.469742 42 1 0 4.668001 8.597182 4.970540 43 1 0 4.998696 6.932081 5.515111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060606 0.000000 3 F 5.655954 5.436147 0.000000 4 O 2.785333 4.951203 4.236155 0.000000 5 H 2.799156 4.441010 4.571678 0.966543 0.000000 6 N 6.810113 5.668597 5.611167 4.194175 4.765853 7 N 6.490654 5.410727 3.612744 4.005719 4.648601 8 N 5.286447 5.479104 3.704672 2.858754 3.632378 9 N 2.601601 7.617754 4.740272 4.200510 4.263273 10 N 9.340378 14.577884 11.584309 11.709326 11.636443 11 C 7.241155 5.501691 4.854568 4.595956 5.169857 12 C 5.540843 5.628296 4.973953 3.035176 3.737539 13 C 4.252006 5.830471 2.983213 2.349544 3.199100 14 C 3.323497 4.909218 2.850774 1.406344 1.951934 15 C 4.525936 3.617724 2.362279 2.463943 2.523165 16 C 5.027911 2.346032 3.632018 2.790917 2.478406 17 C 6.311530 1.347095 4.089987 4.177306 3.810505 18 C 7.048930 2.372398 3.624307 5.064249 4.818960 19 C 6.719481 3.629464 2.369356 4.898544 4.852068 20 C 5.545603 4.066800 1.373748 3.767672 3.882453 21 C 2.805888 5.803032 2.867070 2.393048 2.697842 22 C 1.769251 6.642374 4.177079 2.860971 2.989477 23 C 1.680796 8.372742 6.592477 4.418929 4.366418 24 C 2.560246 8.511955 6.059131 4.890756 4.877708 25 C 3.989368 9.735133 7.067088 6.350119 6.313194 26 C 4.673010 10.798763 8.420026 7.290132 7.217885 27 C 6.051738 11.974435 9.437323 8.631266 8.551716 28 C 6.758030 12.190237 9.294652 9.125737 9.065019 29 C 6.313457 11.265803 8.093154 8.402045 8.371046 30 C 5.006630 10.011876 6.888744 7.019508 7.004822 31 C 8.181777 13.498102 10.540469 10.550434 10.482273 32 H 8.287129 5.793904 5.429775 5.613581 6.125570 33 H 4.975807 6.014503 5.567986 2.730963 3.430482 34 H 4.736800 2.554547 4.532843 2.450269 1.971216 35 H 8.040363 2.585040 4.539366 6.106358 5.797709 36 H 3.755778 6.091037 2.197063 3.374685 3.660617 37 H 2.414053 9.141392 7.660412 5.190174 5.092497 38 H 4.382147 10.827319 8.803124 7.130235 7.041996 39 H 6.736115 12.823623 10.462712 9.411525 9.314593 40 H 7.149983 11.630218 8.229014 9.037237 9.019668 41 H 4.964121 9.353764 5.950236 6.595796 6.614315 42 H 4.915188 6.231097 2.319003 3.301506 4.064215 43 H 3.896479 6.723825 3.876968 2.525771 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001854 6.929327 6.025302 0.000000 10 N 15.551492 14.356895 13.522649 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005455 15.516453 12 C 1.320126 2.205802 1.345761 6.786718 14.303342 13 C 3.592297 2.430310 1.440389 4.667902 12.103727 14 C 4.337844 3.386832 2.477406 3.778009 11.369506 15 C 4.484950 3.304165 2.947597 4.639552 12.053996 16 C 4.470677 3.855119 3.565052 5.563311 12.892809 17 C 5.183191 4.477010 4.553462 6.595866 13.670340 18 C 5.880340 4.692805 5.039056 6.838399 13.650764 19 C 5.869880 4.233082 4.612012 6.140423 12.897871 20 C 5.192200 3.495024 3.581946 5.041735 12.115826 21 C 5.764428 4.599137 3.765501 2.377519 9.926267 22 C 6.732092 5.833487 4.842467 1.342015 8.896678 23 C 8.440679 7.954811 6.795579 2.303909 7.769469 24 C 8.856837 8.010767 6.990406 1.335829 6.853888 25 C 10.279965 9.321065 8.355239 2.435634 5.383617 26 C 11.269779 10.483323 9.437141 3.713667 4.829004 27 C 12.590091 11.707262 10.705865 4.855387 3.506362 28 C 13.001986 11.894169 11.008782 5.056402 2.591695 29 C 12.161587 10.889686 10.103470 4.214295 3.507998 30 C 10.792314 9.567193 8.752192 2.829928 4.828909 31 C 14.406506 13.246616 12.391545 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955264 16.433985 33 H 2.151099 3.232173 2.132615 6.573978 13.991197 34 H 4.291977 4.220794 3.696797 5.770769 13.118174 35 H 6.711774 5.591351 6.048734 7.763109 14.319491 36 H 6.271078 4.752664 4.175274 2.554824 9.726331 37 H 9.155205 8.850601 7.639321 3.340612 7.706683 38 H 11.112690 10.540564 9.409476 4.073005 5.627613 39 H 13.384500 12.610506 11.561246 5.818395 3.488867 40 H 12.663846 11.238490 10.557807 4.853408 3.490798 41 H 10.203352 8.824308 8.115032 2.468973 5.647608 42 H 4.204853 2.496856 2.051497 4.771774 11.977923 43 H 3.976944 3.229458 2.076828 4.558852 11.818875 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769864 2.560140 1.561566 0.000000 16 C 4.344730 3.973153 3.596000 2.563569 1.398167 17 C 4.845677 4.977279 4.736172 3.831990 2.395749 18 C 5.237578 5.728981 5.113319 4.359612 2.798074 19 C 5.075628 5.575958 4.447022 3.867067 2.435272 20 C 4.529590 4.650720 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424132 22 C 6.825064 5.510212 3.564088 2.565696 3.609129 23 C 8.803733 7.155567 5.615319 4.720235 5.829934 24 C 9.012396 7.591631 5.669792 4.785900 5.750684 25 C 10.377489 9.017225 6.990694 6.156732 7.027690 26 C 11.481332 9.980384 8.107586 7.287124 8.231596 27 C 12.749023 11.304249 9.344424 8.548163 9.429213 28 C 13.017457 11.747232 9.604981 8.834262 9.585813 29 C 12.061747 10.948363 8.689276 7.934579 8.580568 30 C 10.717794 9.578398 7.347675 6.561150 7.249825 31 C 14.391936 13.155529 10.978038 10.229299 10.940322 32 H 1.081787 3.132148 4.452946 5.275242 4.931291 33 H 3.148279 1.080315 2.845310 3.366102 4.164411 34 H 4.495536 3.750855 3.837997 2.795637 2.181880 35 H 6.026123 6.686828 6.188924 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627043 7.870228 6.525510 5.665559 6.792381 38 H 11.451106 9.812748 8.150088 7.331379 8.366552 39 H 13.614269 12.086424 10.224034 9.433932 10.358463 40 H 12.455978 11.492166 9.143880 8.431394 8.956573 41 H 10.017162 9.040463 6.715121 5.953652 6.519442 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104153 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809684 2.400194 1.385773 0.000000 20 C 2.394894 2.719785 2.366452 1.369695 0.000000 21 C 3.541375 4.670023 4.969604 4.268687 2.993037 22 C 4.481468 5.647102 6.067365 5.479545 4.284598 23 C 6.415139 7.602577 8.202291 7.778014 6.647913 24 C 6.527372 7.605186 7.972883 7.379813 6.293850 25 C 7.833046 8.820730 9.069381 8.415782 7.410314 26 C 8.945530 9.968946 10.312573 9.731104 8.717383 27 C 10.172309 11.132180 11.385290 10.759644 9.804048 28 C 10.416575 11.275418 11.357656 10.636029 9.763160 29 C 9.485416 10.280720 10.247328 9.451913 8.621121 30 C 8.160720 9.013758 9.047722 8.270409 7.369644 31 C 11.776448 12.586963 12.608392 11.867141 11.047804 32 H 5.000556 5.242002 5.486606 5.394498 5.087174 33 H 4.300760 5.449138 6.348505 6.247005 5.236290 34 H 1.083692 2.130001 3.399084 3.891891 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942038 4.849407 4.837377 3.896542 2.686669 37 H 7.272524 8.466198 9.145174 8.792235 7.676636 38 H 8.983755 10.075597 10.557837 10.066881 9.009480 39 H 11.049118 12.032732 12.347027 11.765524 10.798849 40 H 9.907608 10.605628 10.431884 9.570216 8.831504 41 H 7.503984 8.289216 8.208407 7.354850 6.493240 42 H 4.066159 5.018118 5.097423 4.181101 2.926801 43 H 4.458996 5.692743 6.155120 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380616 0.000000 23 C 3.785179 2.420313 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019872 4.726648 3.019099 2.506586 1.400873 27 C 7.218995 5.984498 4.403885 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472043 5.549030 4.971949 3.755124 2.420680 30 C 5.105843 4.165289 3.797461 2.476986 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805570 9.842306 10.005821 11.351612 33 H 4.647157 5.271556 6.603268 7.213122 8.658092 34 H 3.873565 4.588308 6.223349 6.566683 7.935363 35 H 6.005844 7.061422 9.143275 8.881453 9.916297 36 H 1.085375 2.089661 4.455310 3.865957 4.925983 37 H 4.831824 3.483581 1.081864 2.240860 2.943643 38 H 6.202552 4.841416 2.712798 2.746677 2.167458 39 H 8.153571 6.872703 5.057051 4.651567 3.403768 40 H 6.954637 6.192114 5.917923 4.623381 3.405000 41 H 4.477442 3.778544 4.072689 2.667574 2.149547 42 H 2.693317 3.888079 6.087802 5.899800 7.096046 43 H 2.770717 3.486263 5.205676 5.384636 6.699860 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487107 13.738603 13.958705 12.959226 11.629336 33 H 9.506975 10.858682 11.417682 10.729375 9.360744 34 H 8.931444 10.213125 10.598303 9.781515 8.437793 35 H 11.154309 12.181009 12.101157 10.975362 9.830820 36 H 6.252442 7.325323 7.314284 6.223415 4.923617 37 H 2.884832 4.218141 5.266984 5.308234 4.319970 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300013 9.451069 9.560132 8.541040 7.253114 43 H 7.708920 8.959660 9.316898 8.507565 7.182069 31 32 33 34 35 31 C 0.000000 32 H 15.319402 0.000000 33 H 12.836385 4.164470 0.000000 34 H 11.984591 5.223715 3.852466 0.000000 35 H 13.308278 6.126476 7.329370 4.260448 0.000000 36 H 8.632013 6.781998 5.425806 4.510812 5.821534 37 H 6.598419 10.681197 7.211774 6.970741 10.070365 38 H 4.576424 12.486589 9.235724 8.839589 11.427296 39 H 2.672291 14.623019 11.574777 11.020980 13.143211 40 H 2.674147 13.303386 11.360116 10.304226 11.102501 41 H 4.593617 10.882901 8.934956 7.896129 8.979040 42 H 10.883975 4.586867 3.829267 4.541588 6.136184 43 H 10.691761 5.131900 2.758223 4.519605 7.238239 36 37 38 39 40 36 H 0.000000 37 H 5.533997 0.000000 38 H 6.607654 2.210948 0.000000 39 H 8.326281 4.658931 2.450558 0.000000 40 H 6.548050 6.333960 4.960918 4.306063 0.000000 41 H 4.115071 4.805243 4.303163 4.959302 2.478216 42 H 2.668478 7.061652 8.473439 10.384575 8.879158 43 H 3.314865 6.033454 7.671558 9.781959 9.039492 41 42 43 41 H 0.000000 42 H 6.513088 0.000000 43 H 6.669583 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167525 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473750946 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000060 -0.000034 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 941 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2988 859. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000198 0.000000043 0.000000068 2 9 -0.000001514 -0.000000376 0.000000750 3 9 -0.000000594 -0.000000270 -0.000000516 4 8 -0.000000546 -0.000000201 -0.000000019 5 1 -0.000000601 -0.000000145 0.000000275 6 7 -0.000001522 -0.000000551 -0.000000685 7 7 -0.000001211 -0.000000425 -0.000000843 8 7 -0.000000970 -0.000000384 -0.000000679 9 7 0.000000524 0.000000269 0.000000043 10 7 0.000002571 0.000000839 0.000000526 11 6 -0.000001540 -0.000000514 -0.000000825 12 6 -0.000001159 -0.000000431 -0.000000641 13 6 -0.000000595 -0.000000245 -0.000000623 14 6 -0.000000464 -0.000000194 -0.000000230 15 6 -0.000000820 -0.000000088 -0.000000056 16 6 -0.000001072 -0.000000305 0.000000267 17 6 -0.000001259 -0.000000303 0.000000425 18 6 -0.000001130 -0.000000148 0.000000430 19 6 -0.000000981 -0.000000860 0.000000053 20 6 -0.000000779 0.000000041 -0.000000153 21 6 -0.000000078 -0.000000010 -0.000000227 22 6 0.000000168 0.000000024 0.000000054 23 6 0.000000599 0.000000215 0.000000394 24 6 0.000000743 0.000000171 0.000000310 25 6 0.000001161 0.000000382 0.000000284 26 6 0.000001440 0.000000481 0.000000422 27 6 0.000001804 0.000000616 0.000000469 28 6 0.000001888 0.000000645 0.000000403 29 6 0.000001604 0.000000497 0.000000289 30 6 0.000001240 0.000000415 0.000000221 31 6 0.000002284 0.000000706 0.000000379 32 1 -0.000001793 -0.000000631 -0.000000922 33 1 -0.000001022 -0.000000349 -0.000000530 34 1 -0.000001070 -0.000000307 0.000000387 35 1 -0.000001413 -0.000000407 0.000000496 36 1 -0.000000059 0.000000006 -0.000000219 37 1 0.000000770 0.000000233 0.000000433 38 1 0.000001368 0.000000445 0.000000459 39 1 0.000002011 0.000000664 0.000000566 40 1 0.000001697 0.000000524 0.000000195 41 1 0.000001047 0.000000336 0.000000084 42 1 -0.000000520 -0.000000214 -0.000000783 43 1 -0.000000408 -0.000000195 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002571 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000043 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= -8.87D-11 DEPred=-2.98D-11 R= 2.97D+00 Trust test= 2.97D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.35698333D-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: 0.87764 0.12236 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 -0.00000 0.00000 0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 -0.00000 0.00000 0.00000 1.82650 R6 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 -0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 -0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 -0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 -0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 -0.00000 0.00000 0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 -0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.422253D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200596 5.357296 7.722656 2 9 0 -0.349909 7.417964 1.469598 3 9 0 2.952305 10.149495 4.814118 4 8 0 2.729731 5.925648 5.047758 5 1 0 1.785120 5.732439 4.980045 6 7 0 5.158137 6.088274 1.631985 7 7 0 4.906022 8.150108 2.525593 8 7 0 4.745841 7.199214 3.471115 9 7 0 1.882671 7.727845 8.746253 10 7 0 -0.105223 9.146645 15.942552 11 6 0 5.151704 7.433656 1.444596 12 6 0 4.894485 5.980062 2.920981 13 6 0 4.414069 7.548996 4.828429 14 6 0 2.914213 7.317102 5.135081 15 6 0 2.014236 8.094534 4.123087 16 6 0 1.193727 7.391119 3.236045 17 6 0 0.433839 8.105591 2.322576 18 6 0 0.417240 9.501114 2.306399 19 6 0 1.256608 10.199069 3.160031 20 6 0 2.045125 9.486326 4.023918 21 6 0 2.562526 7.842268 6.470884 22 6 0 2.206046 7.121808 7.593364 23 6 0 1.769406 5.504773 9.340494 24 6 0 1.643078 6.851460 9.725531 25 6 0 1.270719 7.321067 11.068398 26 6 0 1.070133 6.427767 12.128694 27 6 0 0.716182 6.893109 13.384928 28 6 0 0.558541 8.268831 13.596121 29 6 0 0.758827 9.171481 12.542721 30 6 0 1.112029 8.695792 11.291382 31 6 0 0.192536 8.752920 14.890564 32 1 0 5.339642 7.900375 0.486934 33 1 0 4.803682 5.067486 3.491980 34 1 0 1.168351 6.308371 3.198586 35 1 0 -0.298565 9.996218 1.649597 36 1 0 2.576514 8.920320 6.595971 37 1 0 1.619090 4.621716 9.947161 38 1 0 1.191667 5.359522 11.987075 39 1 0 0.562615 6.197427 14.202351 40 1 0 0.636398 10.235965 12.710054 41 1 0 1.268348 9.385565 10.469738 42 1 0 4.668003 8.597179 4.970540 43 1 0 4.998696 6.932078 5.515110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060606 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799155 4.441011 4.571678 0.966543 0.000000 6 N 6.810113 5.668599 5.611166 4.194175 4.765854 7 N 6.490654 5.410727 3.612742 4.005719 4.648601 8 N 5.286448 5.479105 3.704671 2.858754 3.632378 9 N 2.601601 7.617752 4.740274 4.200511 4.263272 10 N 9.340378 14.577881 11.584310 11.709327 11.636442 11 C 7.241156 5.501692 4.854566 4.595956 5.169857 12 C 5.540844 5.628298 4.973952 3.035177 3.737541 13 C 4.252006 5.830472 2.983213 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525936 3.617725 2.362279 2.463943 2.523166 16 C 5.027912 2.346032 3.632018 2.790917 2.478407 17 C 6.311531 1.347095 4.089987 4.177306 3.810505 18 C 7.048930 2.372397 3.624307 5.064249 4.818961 19 C 6.719480 3.629464 2.369356 4.898543 4.852067 20 C 5.545603 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803032 2.867072 2.393048 2.697841 22 C 1.769251 6.642373 4.177081 2.860971 2.989476 23 C 1.680796 8.372741 6.592479 4.418930 4.366417 24 C 2.560246 8.511954 6.059133 4.890757 4.877707 25 C 3.989368 9.735132 7.067090 6.350120 6.313193 26 C 4.673010 10.798766 8.420027 7.290133 7.217886 27 C 6.051738 11.974436 9.437324 8.631267 8.551716 28 C 6.758030 12.190235 9.294653 9.125737 9.065018 29 C 6.313457 11.265797 8.093156 8.402046 8.371043 30 C 5.006630 10.011870 6.888746 7.019508 7.004819 31 C 8.181777 13.498099 10.540470 10.550434 10.482272 32 H 8.287130 5.793905 5.429773 5.613581 6.125570 33 H 4.975808 6.014505 5.567986 2.730963 3.430484 34 H 4.736800 2.554547 4.532843 2.450269 1.971217 35 H 8.040363 2.585040 4.539365 6.106358 5.797709 36 H 3.755778 6.091036 2.197064 3.374685 3.660616 37 H 2.414053 9.141392 7.660414 5.190175 5.092497 38 H 4.382147 10.827325 8.803125 7.130236 7.041998 39 H 6.736115 12.823627 10.462714 9.411526 9.314594 40 H 7.149983 11.630210 8.229016 9.037237 9.019665 41 H 4.964120 9.353755 5.950239 6.595796 6.614311 42 H 4.915189 6.231098 2.319003 3.301506 4.064215 43 H 3.896480 6.723825 3.876969 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001855 6.929327 6.025303 0.000000 10 N 15.551493 14.356896 13.522650 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005455 15.516454 12 C 1.320126 2.205802 1.345761 6.786719 14.303343 13 C 3.592297 2.430310 1.440389 4.667902 12.103728 14 C 4.337844 3.386832 2.477406 3.778010 11.369506 15 C 4.484950 3.304164 2.947598 4.639552 12.053996 16 C 4.470678 3.855119 3.565053 5.563311 12.892807 17 C 5.183192 4.477010 4.553463 6.595865 13.670338 18 C 5.880341 4.692806 5.039057 6.838398 13.650761 19 C 5.869879 4.233081 4.612011 6.140422 12.897869 20 C 5.192200 3.495023 3.581946 5.041735 12.115825 21 C 5.764428 4.599137 3.765501 2.377520 9.926267 22 C 6.732093 5.833488 4.842467 1.342015 8.896678 23 C 8.440680 7.954812 6.795580 2.303909 7.769468 24 C 8.856838 8.010768 6.990407 1.335829 6.853888 25 C 10.279966 9.321066 8.355240 2.435634 5.383617 26 C 11.269779 10.483323 9.437141 3.713667 4.829004 27 C 12.590091 11.707262 10.705865 4.855387 3.506362 28 C 13.001987 11.894170 11.008783 5.056402 2.591694 29 C 12.161589 10.889687 10.103472 4.214295 3.507998 30 C 10.792316 9.567194 8.752194 2.829928 4.828909 31 C 14.406507 13.246616 12.391546 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955264 16.433985 33 H 2.151099 3.232173 2.132615 6.573979 13.991199 34 H 4.291978 4.220794 3.696797 5.770768 13.118173 35 H 6.711776 5.591352 6.048735 7.763107 14.319487 36 H 6.271078 4.752664 4.175274 2.554825 9.726331 37 H 9.155206 8.850602 7.639322 3.340612 7.706682 38 H 11.112689 10.540562 9.409474 4.073004 5.627613 39 H 13.384500 12.610504 11.561245 5.818395 3.488867 40 H 12.663849 11.238493 10.557810 4.853409 3.490797 41 H 10.203355 8.824311 8.115036 2.468973 5.647608 42 H 4.204853 2.496856 2.051497 4.771774 11.977924 43 H 3.976944 3.229458 2.076828 4.558853 11.818877 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769865 2.560141 1.561567 0.000000 16 C 4.344730 3.973154 3.596000 2.563570 1.398167 17 C 4.845678 4.977281 4.736173 3.831991 2.395750 18 C 5.237579 5.728982 5.113320 4.359612 2.798074 19 C 5.075627 5.575958 4.447021 3.867067 2.435270 20 C 4.529590 4.650720 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424132 22 C 6.825064 5.510213 3.564088 2.565697 3.609129 23 C 8.803734 7.155568 5.615320 4.720235 5.829935 24 C 9.012396 7.591632 5.669793 4.785900 5.750685 25 C 10.377489 9.017227 6.990695 6.156732 7.027690 26 C 11.481331 9.980384 8.107585 7.287124 8.231597 27 C 12.749023 11.304249 9.344423 8.548163 9.429214 28 C 13.017458 11.747233 9.604982 8.834262 9.585813 29 C 12.061749 10.948365 8.689278 7.934579 8.580566 30 C 10.717796 9.578401 7.347678 6.561151 7.249824 31 C 14.391937 13.155530 10.978039 10.229299 10.940321 32 H 1.081787 3.132148 4.452946 5.275242 4.931290 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495536 3.750857 3.837997 2.795637 2.181880 35 H 6.026125 6.686829 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895056 2.195119 2.667065 37 H 9.627044 7.870230 6.525511 5.665560 6.792382 38 H 11.451104 9.812746 8.150085 7.331379 8.366554 39 H 13.614268 12.086424 10.224033 9.433932 10.358464 40 H 12.455980 11.492169 9.143884 8.431395 8.956571 41 H 10.017164 9.040467 6.715126 5.953652 6.519439 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541375 4.670023 4.969603 4.268686 2.993037 22 C 4.481467 5.647101 6.067365 5.479544 4.284598 23 C 6.415139 7.602577 8.202291 7.778014 6.647914 24 C 6.527372 7.605186 7.972883 7.379812 6.293850 25 C 7.833045 8.820729 9.069380 8.415781 7.410314 26 C 8.945531 9.968948 10.312575 9.731105 8.717384 27 C 10.172310 11.132182 11.385291 10.759645 9.804049 28 C 10.416574 11.275417 11.357654 10.636028 9.763160 29 C 9.485413 10.280716 10.247323 9.451910 8.621119 30 C 8.160717 9.013754 9.047717 8.270406 7.369643 31 C 11.776447 12.586961 12.608390 11.867140 11.047804 32 H 5.000556 5.242003 5.486607 5.394497 5.087173 33 H 4.300761 5.449139 6.348506 6.247005 5.236291 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686669 37 H 7.272524 8.466198 9.145174 8.792235 7.676636 38 H 8.983759 10.075601 10.557841 10.066883 9.009482 39 H 11.049120 12.032735 12.347029 11.765525 10.798851 40 H 9.907603 10.605622 10.431877 9.570212 8.831502 41 H 7.503979 8.289209 8.208400 7.354845 6.493237 42 H 4.066159 5.018119 5.097424 4.181101 2.926801 43 H 4.458996 5.692743 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019872 4.726649 3.019099 2.506586 1.400873 27 C 7.218995 5.984498 4.403885 3.775190 2.420118 28 C 7.413967 6.329536 5.216950 4.262233 2.791923 29 C 6.472043 5.549030 4.971949 3.755124 2.420680 30 C 5.105844 4.165289 3.797461 2.476987 1.401704 31 C 8.794154 7.743634 6.621197 5.691853 4.221568 32 H 6.597227 7.805571 9.842307 10.005822 11.351613 33 H 4.647157 5.271557 6.603270 7.213123 8.658093 34 H 3.873564 4.588307 6.223349 6.566683 7.935362 35 H 6.005843 7.061421 9.143275 8.881452 9.916295 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202552 4.841416 2.712798 2.746677 2.167458 39 H 8.153571 6.872703 5.057051 4.651567 3.403768 40 H 6.954638 6.192114 5.917923 4.623381 3.405000 41 H 4.477442 3.778544 4.072689 2.667574 2.149547 42 H 2.693317 3.888079 6.087802 5.899800 7.096047 43 H 2.770717 3.486263 5.205677 5.384637 6.699861 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487107 13.738603 13.958705 12.959227 11.629337 33 H 9.506975 10.858683 11.417684 10.729378 9.360747 34 H 8.931446 10.213126 10.598302 9.781511 8.437789 35 H 11.154310 12.181009 12.101154 10.975355 9.830813 36 H 6.252442 7.325323 7.314284 6.223416 4.923618 37 H 2.884832 4.218141 5.266984 5.308233 4.319970 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300011 9.451068 9.560133 8.541043 7.253118 43 H 7.708918 8.959659 9.316900 8.507569 7.182074 31 32 33 34 35 31 C 0.000000 32 H 15.319402 0.000000 33 H 12.836387 4.164470 0.000000 34 H 11.984589 5.223715 3.852468 0.000000 35 H 13.308275 6.126477 7.329372 4.260449 0.000000 36 H 8.632013 6.781998 5.425806 4.510812 5.821533 37 H 6.598419 10.681199 7.211776 6.970741 10.070364 38 H 4.576424 12.486587 9.235723 8.839592 11.427300 39 H 2.672291 14.623018 11.574777 11.020982 13.143213 40 H 2.674147 13.303388 11.360120 10.304221 11.102492 41 H 4.593617 10.882903 8.934960 7.896123 8.979031 42 H 10.883976 4.586868 3.829267 4.541589 6.136185 43 H 10.691762 5.131900 2.758222 4.519606 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607654 2.210949 0.000000 39 H 8.326280 4.658931 2.450558 0.000000 40 H 6.548051 6.333960 4.960918 4.306063 0.000000 41 H 4.115072 4.805243 4.303163 4.959302 2.478216 42 H 2.668478 7.061653 8.473435 10.384573 8.879162 43 H 3.314866 6.033455 7.671553 9.781957 9.039498 41 42 43 41 H 0.000000 42 H 6.513093 0.000000 43 H 6.669590 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167524 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473137745 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000006 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2502. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1918 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2502. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2902 2714. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000164 0.000000089 0.000000203 2 9 -0.000001552 -0.000000422 0.000000701 3 9 -0.000000505 -0.000000191 -0.000000414 4 8 -0.000000583 -0.000000146 -0.000000018 5 1 -0.000000578 -0.000000160 0.000000266 6 7 -0.000001518 -0.000000546 -0.000000723 7 7 -0.000001229 -0.000000428 -0.000000804 8 7 -0.000000960 -0.000000358 -0.000000708 9 7 0.000000511 0.000000156 0.000000090 10 7 0.000002562 0.000000840 0.000000525 11 6 -0.000001531 -0.000000570 -0.000000796 12 6 -0.000001165 -0.000000393 -0.000000644 13 6 -0.000000570 -0.000000221 -0.000000612 14 6 -0.000000532 -0.000000195 -0.000000206 15 6 -0.000000767 -0.000000242 0.000000006 16 6 -0.000001011 -0.000000306 0.000000313 17 6 -0.000001254 -0.000000353 0.000000458 18 6 -0.000001259 -0.000000358 0.000000314 19 6 -0.000000966 -0.000000212 0.000000048 20 6 -0.000000781 -0.000000306 -0.000000158 21 6 -0.000000130 -0.000000044 -0.000000069 22 6 0.000000192 0.000000041 -0.000000009 23 6 0.000000637 0.000000209 0.000000255 24 6 0.000000781 0.000000287 0.000000170 25 6 0.000001160 0.000000375 0.000000266 26 6 0.000001428 0.000000463 0.000000418 27 6 0.000001782 0.000000639 0.000000480 28 6 0.000001878 0.000000627 0.000000434 29 6 0.000001621 0.000000490 0.000000300 30 6 0.000001260 0.000000425 0.000000208 31 6 0.000002307 0.000000695 0.000000349 32 1 -0.000001795 -0.000000633 -0.000000913 33 1 -0.000001021 -0.000000359 -0.000000528 34 1 -0.000001071 -0.000000286 0.000000394 35 1 -0.000001420 -0.000000384 0.000000471 36 1 -0.000000052 -0.000000058 -0.000000231 37 1 0.000000781 0.000000281 0.000000402 38 1 0.000001358 0.000000460 0.000000460 39 1 0.000002005 0.000000664 0.000000553 40 1 0.000001706 0.000000530 0.000000193 41 1 0.000001053 0.000000325 0.000000099 42 1 -0.000000522 -0.000000238 -0.000000795 43 1 -0.000000413 -0.000000187 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002562 RMS 0.000000790 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 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= 4.55D-12 DEPred=-1.42D-12 R=-3.20D+00 Trust test=-3.20D+00 RLast= 1.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-4.55997529D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609782D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 -0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 -0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 -0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 -0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 -0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 -0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 -0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00001 0.00001 3.13751 D5 -2.86446 -0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76026 -0.00000 0.00000 0.00000 0.00000 -0.76026 D7 1.31340 0.00000 0.00000 -0.00000 -0.00000 1.31340 D8 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-0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.674021D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200619 5.357296 7.722660 2 9 0 -0.349919 7.417935 1.469615 3 9 0 2.952292 10.149495 4.814114 4 8 0 2.729749 5.925647 5.047761 5 1 0 1.785139 5.732430 4.980051 6 7 0 5.158139 6.088291 1.631977 7 7 0 4.906015 8.150124 2.525587 8 7 0 4.745843 7.199228 3.471109 9 7 0 1.882678 7.727843 8.746254 10 7 0 -0.105236 9.146652 15.942545 11 6 0 5.151697 7.433674 1.444589 12 6 0 4.894492 5.980077 2.920974 13 6 0 4.414074 7.549007 4.828424 14 6 0 2.914221 7.317103 5.135082 15 6 0 2.014234 8.094527 4.123091 16 6 0 1.193725 7.391104 3.236054 17 6 0 0.433829 8.105570 2.322587 18 6 0 0.417221 9.501092 2.306407 19 6 0 1.256588 10.199054 3.160034 20 6 0 2.045114 9.486318 4.023919 21 6 0 2.562534 7.842268 6.470886 22 6 0 2.206058 7.121807 7.593366 23 6 0 1.769424 5.504772 9.340498 24 6 0 1.643086 6.851459 9.725532 25 6 0 1.270721 7.321067 11.068398 26 6 0 1.070069 6.427764 12.128678 27 6 0 0.716113 6.893108 13.384911 28 6 0 0.558535 8.268835 13.596117 29 6 0 0.758888 9.171487 12.542733 30 6 0 1.112093 8.695797 11.291395 31 6 0 0.192526 8.752925 14.890558 32 1 0 5.339628 7.900394 0.486927 33 1 0 4.803698 5.067500 3.491973 34 1 0 1.168356 6.308356 3.198598 35 1 0 -0.298590 9.996190 1.649607 36 1 0 2.576516 8.920320 6.595971 37 1 0 1.619116 4.621714 9.947166 38 1 0 1.191549 5.359514 11.987049 39 1 0 0.562494 6.197423 14.202321 40 1 0 0.636507 10.235975 12.710076 41 1 0 1.268462 9.385572 10.469763 42 1 0 4.668000 8.597193 4.970534 43 1 0 4.998708 6.932094 5.515103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060599 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799152 4.441009 4.571678 0.966543 0.000000 6 N 6.810118 5.668600 5.611162 4.194176 4.765854 7 N 6.490657 5.410732 3.612738 4.005720 4.648602 8 N 5.286452 5.479107 3.704668 2.858755 3.632379 9 N 2.601601 7.617743 4.740274 4.200511 4.263270 10 N 9.340380 14.577861 11.584306 11.709326 11.636438 11 C 7.241159 5.501695 4.854562 4.595958 5.169858 12 C 5.540848 5.628298 4.973949 3.035177 3.737540 13 C 4.252010 5.830473 2.983211 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617724 2.362279 2.463943 2.523166 16 C 5.027907 2.346032 3.632018 2.790917 2.478405 17 C 6.311525 1.347095 4.089987 4.177306 3.810505 18 C 7.048926 2.372398 3.624307 5.064249 4.818961 19 C 6.719478 3.629464 2.369356 4.898543 4.852067 20 C 5.545601 4.066800 1.373748 3.767672 3.882454 21 C 2.805888 5.803030 2.867072 2.393048 2.697841 22 C 1.769250 6.642368 4.177081 2.860971 2.989474 23 C 1.680796 8.372730 6.592479 4.418930 4.366414 24 C 2.560247 8.511941 6.059133 4.890757 4.877704 25 C 3.989369 9.735117 7.067090 6.350120 6.313189 26 C 4.673012 10.798724 8.420030 7.290133 7.217872 27 C 6.051740 11.974396 9.437326 8.631267 8.551705 28 C 6.758032 12.190217 9.294651 9.125737 9.065015 29 C 6.313457 11.265804 8.093150 8.402046 8.371049 30 C 5.006630 10.011882 6.888740 7.019509 7.004826 31 C 8.181778 13.498080 10.540467 10.550434 10.482269 32 H 8.287133 5.793910 5.429768 5.613582 6.125572 33 H 4.975814 6.014503 5.567983 2.730963 3.430482 34 H 4.736795 2.554547 4.532843 2.450269 1.971215 35 H 8.040358 2.585040 4.539365 6.106358 5.797709 36 H 3.755778 6.091036 2.197065 3.374685 3.660617 37 H 2.414053 9.141380 7.660414 5.190174 5.092493 38 H 4.382149 10.827264 8.803132 7.130237 7.041976 39 H 6.736117 12.823570 10.462717 9.411526 9.314577 40 H 7.149984 11.630234 8.229006 9.037237 9.019675 41 H 4.964121 9.353791 5.950229 6.595797 6.614327 42 H 4.915191 6.231100 2.319001 3.301506 4.064215 43 H 3.896486 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929328 6.025305 0.000000 10 N 15.551496 14.356896 13.522653 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516455 12 C 1.320126 2.205803 1.345761 6.786722 14.303349 13 C 3.592297 2.430310 1.440389 4.667905 12.103731 14 C 4.337844 3.386832 2.477406 3.778009 11.369505 15 C 4.484949 3.304165 2.947597 4.639548 12.053988 16 C 4.470678 3.855123 3.565054 5.563304 12.892795 17 C 5.183191 4.477013 4.553464 6.595858 13.670322 18 C 5.880338 4.692806 5.039056 6.838392 13.650745 19 C 5.869875 4.233078 4.612009 6.140418 12.897857 20 C 5.192196 3.495021 3.581944 5.041733 12.115817 21 C 5.764428 4.599137 3.765501 2.377520 9.926265 22 C 6.732095 5.833489 4.842469 1.342015 8.896677 23 C 8.440685 7.954816 6.795585 2.303909 7.769470 24 C 8.856842 8.010771 6.990412 1.335829 6.853889 25 C 10.279970 9.321068 8.355245 2.435633 5.383617 26 C 11.269795 10.483338 9.437159 3.713668 4.829004 27 C 12.590106 11.707275 10.705881 4.855388 3.506361 28 C 13.001991 11.894171 11.008787 5.056402 2.591694 29 C 12.161583 10.889677 10.103464 4.214293 3.507998 30 C 10.792309 9.567183 8.752184 2.829925 4.828908 31 C 14.406511 13.246617 12.391549 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955265 16.433985 33 H 2.151099 3.232173 2.132615 6.573983 13.991207 34 H 4.291981 4.220799 3.696800 5.770761 13.118161 35 H 6.711772 5.591352 6.048734 7.763100 14.319468 36 H 6.271077 4.752662 4.175273 2.554824 9.726328 37 H 9.155211 8.850605 7.639326 3.340613 7.706687 38 H 11.112716 10.540589 9.409505 4.073007 5.627612 39 H 13.384521 12.610525 11.561268 5.818396 3.488867 40 H 12.663834 11.238473 10.557792 4.853406 3.490798 41 H 10.203338 8.824288 8.115013 2.468969 5.647608 42 H 4.204853 2.496856 2.051497 4.771777 11.977926 43 H 3.976945 3.229458 2.076828 4.558859 11.818885 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769863 2.560141 1.561567 0.000000 16 C 4.344732 3.973154 3.596001 2.563569 1.398167 17 C 4.845679 4.977279 4.736173 3.831991 2.395749 18 C 5.237577 5.728979 5.113320 4.359612 2.798073 19 C 5.075623 5.575954 4.447021 3.867067 2.435270 20 C 4.529586 4.650717 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492365 1.477787 2.424131 22 C 6.825065 5.510215 3.564090 2.565697 3.609127 23 C 8.803738 7.155574 5.615325 4.720236 5.829931 24 C 9.012399 7.591637 5.669798 4.785900 5.750680 25 C 10.377492 9.017232 6.990700 6.156732 7.027684 26 C 11.481346 9.980403 8.107605 7.287126 8.231584 27 C 12.749035 11.304266 9.344441 8.548165 9.429201 28 C 13.017460 11.747238 9.604987 8.834261 9.585806 29 C 12.061740 10.948359 8.689268 7.934576 8.580566 30 C 10.717786 9.578393 7.347666 6.561147 7.249826 31 C 14.391938 13.155535 10.978043 10.229298 10.940314 32 H 1.081787 3.132148 4.452946 5.275242 4.931290 33 H 3.148279 1.080315 2.845310 3.366102 4.164410 34 H 4.495541 3.750858 3.837999 2.795637 2.181880 35 H 6.026122 6.686826 6.188924 5.445016 3.883761 36 H 5.947976 5.246298 2.895055 2.195119 2.667065 37 H 9.627048 7.870235 6.525515 5.665560 6.792378 38 H 11.451129 9.812777 8.150120 7.331385 8.366537 39 H 13.614287 12.086448 10.224059 9.433935 10.358448 40 H 12.455963 11.492154 9.143863 8.431389 8.956575 41 H 10.017144 9.040448 6.715098 5.953647 6.519449 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104153 2.765267 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541373 4.670021 4.969602 4.268686 2.993037 22 C 4.481463 5.647097 6.067361 5.479542 4.284597 23 C 6.415131 7.602567 8.202283 7.778009 6.647911 24 C 6.527363 7.605176 7.972874 7.379807 6.293846 25 C 7.833035 8.820717 9.069369 8.415773 7.410309 26 C 8.945506 9.968915 10.312544 9.731085 8.717373 27 C 10.172286 11.132150 11.385261 10.759624 9.804037 28 C 10.416563 11.275402 11.357640 10.636017 9.763153 29 C 9.485416 10.280721 10.247328 9.451912 8.621119 30 C 8.160723 9.013763 9.047726 8.270411 7.369644 31 C 11.776435 12.586945 12.608374 11.867128 11.047796 32 H 5.000559 5.242005 5.486605 5.394493 5.087170 33 H 4.300759 5.449136 6.348502 6.247001 5.236287 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395629 2.136302 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896542 2.686670 37 H 7.272517 8.466189 9.145167 8.792230 7.676633 38 H 8.983722 10.075553 10.557797 10.066855 9.009468 39 H 11.049087 12.032691 12.346987 11.765497 10.798836 40 H 9.907616 10.605641 10.431896 9.570223 8.831505 41 H 7.504001 8.289239 8.208430 7.354865 6.493246 42 H 4.066160 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155120 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019100 2.506587 1.400873 27 C 7.218997 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216952 4.262233 2.791924 29 C 6.472039 5.549029 4.971951 3.755124 2.420680 30 C 5.105840 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805571 9.842311 10.005824 11.351615 33 H 4.647158 5.271560 6.603277 7.213130 8.658100 34 H 3.873562 4.588302 6.223340 6.566673 7.935352 35 H 6.005842 7.061417 9.143266 8.881442 9.916282 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831824 3.483581 1.081864 2.240861 2.943645 38 H 6.202557 4.841420 2.712798 2.746678 2.167458 39 H 8.153574 6.872705 5.057052 4.651567 3.403768 40 H 6.954632 6.192111 5.917925 4.623381 3.405000 41 H 4.477435 3.778541 4.072691 2.667574 2.149547 42 H 2.693317 3.888081 6.087807 5.899805 7.096051 43 H 2.770718 3.486268 5.205686 5.384646 6.699870 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487120 13.738614 13.958706 12.959218 11.629327 33 H 9.506997 10.858702 11.417692 10.729374 9.360741 34 H 8.931419 10.213101 10.598290 9.781515 8.437796 35 H 11.154274 12.180973 12.101137 10.975362 9.830825 36 H 6.252445 7.325325 7.314282 6.223410 4.923611 37 H 2.884834 4.218143 5.266989 5.308239 4.319974 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300034 9.451087 9.560136 8.541029 7.253102 43 H 7.708951 8.959688 9.316909 8.507558 7.182059 31 32 33 34 35 31 C 0.000000 32 H 15.319402 0.000000 33 H 12.836394 4.164470 0.000000 34 H 11.984577 5.223721 3.852467 0.000000 35 H 13.308256 6.126475 7.329368 4.260449 0.000000 36 H 8.632010 6.781996 5.425806 4.510811 5.821533 37 H 6.598424 10.681202 7.211782 6.970733 10.070356 38 H 4.576424 12.486610 9.235757 8.839553 11.427247 39 H 2.672291 14.623035 11.574804 11.020948 13.143162 40 H 2.674147 13.303370 11.360107 10.304235 11.102516 41 H 4.593617 10.882884 8.934942 7.896145 8.979067 42 H 10.883979 4.586867 3.829268 4.541590 6.136185 43 H 10.691771 5.131900 2.758223 4.519607 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607661 2.210947 0.000000 39 H 8.326284 4.658933 2.450558 0.000000 40 H 6.548042 6.333966 4.960918 4.306063 0.000000 41 H 4.115060 4.805248 4.303163 4.959302 2.478216 42 H 2.668476 7.061656 8.473473 10.384602 8.879135 43 H 3.314866 6.033463 7.671606 9.781998 9.039472 41 42 43 41 H 0.000000 42 H 6.513057 0.000000 43 H 6.669553 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475128654 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000054 -0.000030 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3195 994. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000159 0.000000072 0.000000192 2 9 -0.000001514 -0.000000397 0.000000713 3 9 -0.000000511 -0.000000217 -0.000000453 4 8 -0.000000564 -0.000000202 -0.000000019 5 1 -0.000000569 -0.000000146 0.000000252 6 7 -0.000001517 -0.000000525 -0.000000731 7 7 -0.000001216 -0.000000487 -0.000000862 8 7 -0.000000961 -0.000000410 -0.000000683 9 7 0.000000542 0.000000201 -0.000000012 10 7 0.000002576 0.000000836 0.000000515 11 6 -0.000001525 -0.000000468 -0.000000857 12 6 -0.000001168 -0.000000403 -0.000000579 13 6 -0.000000653 -0.000000251 -0.000000602 14 6 -0.000000451 -0.000000123 -0.000000178 15 6 -0.000000752 -0.000000258 0.000000033 16 6 -0.000001041 -0.000000258 0.000000265 17 6 -0.000001304 -0.000000347 0.000000426 18 6 -0.000001189 -0.000000307 0.000000346 19 6 -0.000000983 -0.000000414 0.000000046 20 6 -0.000000807 -0.000000150 -0.000000145 21 6 -0.000000119 -0.000000070 -0.000000212 22 6 0.000000179 0.000000079 0.000000084 23 6 0.000000619 0.000000217 0.000000284 24 6 0.000000720 0.000000206 0.000000304 25 6 0.000001174 0.000000404 0.000000284 26 6 0.000001448 0.000000454 0.000000384 27 6 0.000001799 0.000000634 0.000000494 28 6 0.000001898 0.000000609 0.000000389 29 6 0.000001601 0.000000525 0.000000287 30 6 0.000001259 0.000000383 0.000000179 31 6 0.000002261 0.000000728 0.000000432 32 1 -0.000001789 -0.000000636 -0.000000928 33 1 -0.000001029 -0.000000359 -0.000000503 34 1 -0.000001090 -0.000000298 0.000000397 35 1 -0.000001435 -0.000000405 0.000000490 36 1 -0.000000053 -0.000000020 -0.000000233 37 1 0.000000774 0.000000255 0.000000431 38 1 0.000001388 0.000000445 0.000000448 39 1 0.000002018 0.000000664 0.000000564 40 1 0.000001689 0.000000531 0.000000195 41 1 0.000001035 0.000000331 0.000000087 42 1 -0.000000495 -0.000000228 -0.000000789 43 1 -0.000000403 -0.000000191 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002576 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000022 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= 2.96D-11 DEPred=-5.67D-12 R=-5.21D+00 Trust test=-5.21D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-6.86483129D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609780D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 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1.95706 0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 -0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 -0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 -0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 -0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 -0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 -0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 -0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 -0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00001 -0.00001 3.13751 D5 -2.86446 0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76026 0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 -0.00000 0.00000 -0.00000 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0.00008 0.05909 D82 -3.08177 0.00000 0.00000 0.00007 0.00007 -3.08169 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-8.706112D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200589 5.357297 7.722654 2 9 0 -0.349909 7.417970 1.469598 3 9 0 2.952309 10.149495 4.814118 4 8 0 2.729729 5.925649 5.047757 5 1 0 1.785118 5.732441 4.980041 6 7 0 5.158138 6.088269 1.631987 7 7 0 4.906024 8.150104 2.525592 8 7 0 4.745842 7.199211 3.471116 9 7 0 1.882670 7.727846 8.746253 10 7 0 -0.105220 9.146643 15.942554 11 6 0 5.151706 7.433651 1.444597 12 6 0 4.894485 5.980058 2.920983 13 6 0 4.414070 7.548994 4.828429 14 6 0 2.914213 7.317103 5.135080 15 6 0 2.014237 8.094536 4.123087 16 6 0 1.193727 7.391122 3.236045 17 6 0 0.433840 8.105596 2.322576 18 6 0 0.417242 9.501119 2.306401 19 6 0 1.256611 10.199072 3.160033 20 6 0 2.045128 9.486328 4.023919 21 6 0 2.562527 7.842269 6.470884 22 6 0 2.206044 7.121809 7.593363 23 6 0 1.769400 5.504774 9.340492 24 6 0 1.643076 6.851461 9.725530 25 6 0 1.270718 7.321068 11.068398 26 6 0 1.070147 6.427768 12.128696 27 6 0 0.716196 6.893110 13.384931 28 6 0 0.558542 8.268830 13.596121 29 6 0 0.758814 9.171479 12.542719 30 6 0 1.112015 8.695792 11.291378 31 6 0 0.192538 8.752919 14.890565 32 1 0 5.339644 7.900368 0.486934 33 1 0 4.803681 5.067482 3.491983 34 1 0 1.168349 6.308375 3.198586 35 1 0 -0.298563 9.996224 1.649600 36 1 0 2.576516 8.920320 6.595971 37 1 0 1.619080 4.621717 9.947159 38 1 0 1.191693 5.359524 11.987080 39 1 0 0.562641 6.197428 14.202356 40 1 0 0.636374 10.235963 12.710049 41 1 0 1.268322 9.385564 10.469732 42 1 0 4.668005 8.597177 4.970540 43 1 0 4.998695 6.932075 5.515111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060603 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799156 4.441009 4.571678 0.966543 0.000000 6 N 6.810113 5.668603 5.611168 4.194174 4.765852 7 N 6.490654 5.410728 3.612744 4.005718 4.648599 8 N 5.286448 5.479107 3.704672 2.858753 3.632377 9 N 2.601601 7.617751 4.740274 4.200511 4.263274 10 N 9.340378 14.577881 11.584311 11.709327 11.636444 11 C 7.241155 5.501694 4.854568 4.595955 5.169855 12 C 5.540843 5.628301 4.973953 3.035176 3.737539 13 C 4.252007 5.830472 2.983213 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525935 3.617725 2.362279 2.463943 2.523165 16 C 5.027910 2.346032 3.632017 2.790917 2.478405 17 C 6.311528 1.347095 4.089987 4.177307 3.810504 18 C 7.048928 2.372398 3.624307 5.064249 4.818960 19 C 6.719478 3.629464 2.369356 4.898543 4.852066 20 C 5.545602 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803031 2.867071 2.393048 2.697842 22 C 1.769251 6.642372 4.177080 2.860971 2.989477 23 C 1.680796 8.372739 6.592478 4.418930 4.366418 24 C 2.560246 8.511952 6.059133 4.890757 4.877709 25 C 3.989368 9.735131 7.067090 6.350120 6.313195 26 C 4.673010 10.798770 8.420026 7.290133 7.217890 27 C 6.051738 11.974441 9.437324 8.631267 8.551720 28 C 6.758030 12.190234 9.294654 9.125738 9.065020 29 C 6.313456 11.265792 8.093158 8.402046 8.371044 30 C 5.006629 10.011864 6.888747 7.019509 7.004819 31 C 8.181776 13.498099 10.540472 10.550434 10.482274 32 H 8.287129 5.793906 5.429775 5.613580 6.125568 33 H 4.975807 6.014510 5.567987 2.730963 3.430483 34 H 4.736799 2.554546 4.532843 2.450270 1.971215 35 H 8.040360 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091036 2.197064 3.374685 3.660617 37 H 2.414054 9.141389 7.660414 5.190175 5.092498 38 H 4.382146 10.827334 8.803123 7.130235 7.042003 39 H 6.736114 12.823635 10.462713 9.411526 9.314599 40 H 7.149983 11.630201 8.229019 9.037237 9.019664 41 H 4.964120 9.353743 5.950241 6.595797 6.614309 42 H 4.915190 6.231098 2.319002 3.301506 4.064215 43 H 3.896482 6.723826 3.876968 2.525771 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001855 6.929327 6.025303 0.000000 10 N 15.551492 14.356897 13.522650 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786719 14.303342 13 C 3.592297 2.430310 1.440389 4.667902 12.103728 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484953 3.304165 2.947599 4.639551 12.053996 16 C 4.470681 3.855119 3.565054 5.563310 12.892807 17 C 5.183196 4.477011 4.553465 6.595864 13.670338 18 C 5.880346 4.692808 5.039059 6.838397 13.650761 19 C 5.869884 4.233084 4.612014 6.140420 12.897869 20 C 5.192203 3.495025 3.581948 5.041734 12.115826 21 C 5.764429 4.599137 3.765501 2.377520 9.926268 22 C 6.732093 5.833488 4.842468 1.342015 8.896678 23 C 8.440679 7.954812 6.795580 2.303909 7.769468 24 C 8.856837 8.010768 6.990407 1.335829 6.853888 25 C 10.279965 9.321066 8.355240 2.435634 5.383616 26 C 11.269775 10.483320 9.437137 3.713667 4.829004 27 C 12.590088 11.707260 10.705862 4.855387 3.506361 28 C 13.001986 11.894171 11.008783 5.056403 2.591694 29 C 12.161592 10.889691 10.103476 4.214296 3.507998 30 C 10.792318 9.567198 8.752198 2.829929 4.828908 31 C 14.406506 13.246617 12.391546 6.454448 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573978 13.991197 34 H 4.291980 4.220794 3.696798 5.770768 13.118173 35 H 6.711782 5.591355 6.048738 7.763105 14.319486 36 H 6.271079 4.752665 4.175274 2.554825 9.726332 37 H 9.155206 8.850602 7.639323 3.340612 7.706680 38 H 11.112682 10.540556 9.409467 4.073003 5.627613 39 H 13.384494 12.610501 11.561239 5.818395 3.488867 40 H 12.663853 11.238499 10.557816 4.853410 3.490797 41 H 10.203360 8.824318 8.115042 2.468974 5.647608 42 H 4.204853 2.496857 2.051497 4.771775 11.977925 43 H 3.976944 3.229459 2.076827 4.558853 11.818876 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465218 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177893 3.769867 2.560141 1.561567 0.000000 16 C 4.344731 3.973157 3.596001 2.563570 1.398167 17 C 4.845680 4.977284 4.736173 3.831991 2.395750 18 C 5.237583 5.728986 5.113321 4.359612 2.798074 19 C 5.075631 5.575961 4.447022 3.867067 2.435271 20 C 4.529592 4.650723 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825064 5.510213 3.564089 2.565697 3.609128 23 C 8.803733 7.155568 5.615321 4.720235 5.829934 24 C 9.012396 7.591631 5.669793 4.785900 5.750684 25 C 10.377489 9.017226 6.990695 6.156732 7.027689 26 C 11.481329 9.980380 8.107581 7.287123 8.231598 27 C 12.749020 11.304246 9.344420 8.548163 9.429215 28 C 13.017458 11.747232 9.604982 8.834262 9.585813 29 C 12.061752 10.948367 8.689282 7.934580 8.580565 30 C 10.717799 9.578403 7.347682 6.561152 7.249822 31 C 14.391938 13.155529 10.978039 10.229299 10.940322 32 H 1.081787 3.132148 4.452946 5.275242 4.931292 33 H 3.148279 1.080315 2.845309 3.366103 4.164414 34 H 4.495537 3.750859 3.837998 2.795637 2.181880 35 H 6.026130 6.686834 6.188926 5.445016 3.883761 36 H 5.947978 5.246299 2.895055 2.195119 2.667065 37 H 9.627044 7.870230 6.525512 5.665560 6.792381 38 H 11.451098 9.812739 8.150078 7.331377 8.366556 39 H 13.614264 12.086418 10.224028 9.433931 10.358466 40 H 12.455986 11.492173 9.143889 8.431396 8.956569 41 H 10.017170 9.040472 6.715133 5.953654 6.519436 42 H 3.744334 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541374 4.670022 4.969602 4.268685 2.993037 22 C 4.481466 5.647100 6.067363 5.479543 4.284597 23 C 6.415137 7.602575 8.202289 7.778012 6.647913 24 C 6.527371 7.605184 7.972881 7.379811 6.293849 25 C 7.833045 8.820728 9.069379 8.415780 7.410313 26 C 8.945534 9.968951 10.312578 9.731106 8.717385 27 C 10.172313 11.132185 11.385294 10.759646 9.804050 28 C 10.416574 11.275416 11.357653 10.636027 9.763160 29 C 9.485410 10.280711 10.247318 9.451907 8.621118 30 C 8.160713 9.013749 9.047711 8.270402 7.369641 31 C 11.776447 12.586961 12.608389 11.867139 11.047804 32 H 5.000557 5.242005 5.486611 5.394502 5.087176 33 H 4.300765 5.449143 6.348510 6.247008 5.236293 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896540 2.686669 37 H 7.272523 8.466196 9.145171 8.792233 7.676635 38 H 8.983764 10.075608 10.557847 10.066886 9.009483 39 H 11.049125 12.032741 12.347035 11.765528 10.798852 40 H 9.907599 10.605615 10.431869 9.570207 8.831500 41 H 7.503972 8.289199 8.208390 7.354837 6.493234 42 H 4.066159 5.018119 5.097424 4.181102 2.926801 43 H 4.458997 5.692744 6.155121 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019871 4.726648 3.019098 2.506586 1.400873 27 C 7.218995 5.984497 4.403885 3.775190 2.420118 28 C 7.413968 6.329536 5.216950 4.262232 2.791923 29 C 6.472044 5.549031 4.971948 3.755124 2.420680 30 C 5.105845 4.165290 3.797461 2.476987 1.401704 31 C 8.794155 7.743634 6.621197 5.691852 4.221567 32 H 6.597227 7.805571 9.842307 10.005822 11.351613 33 H 4.647157 5.271556 6.603268 7.213122 8.658091 34 H 3.873564 4.588306 6.223347 6.566682 7.935362 35 H 6.005842 7.061419 9.143272 8.881449 9.916292 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202550 4.841415 2.712797 2.746676 2.167458 39 H 8.153570 6.872702 5.057050 4.651566 3.403768 40 H 6.954640 6.192115 5.917922 4.623381 3.405000 41 H 4.477445 3.778545 4.072688 2.667574 2.149547 42 H 2.693318 3.888080 6.087804 5.899801 7.096047 43 H 2.770717 3.486264 5.205677 5.384636 6.699860 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487105 13.738601 13.958706 12.959231 11.629341 33 H 9.506970 10.858678 11.417682 10.729379 9.360748 34 H 8.931449 10.213129 10.598302 9.781509 8.437786 35 H 11.154314 12.181012 12.101152 10.975349 9.830806 36 H 6.252441 7.325323 7.314285 6.223418 4.923619 37 H 2.884832 4.218140 5.266982 5.308232 4.319968 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145392 1.084122 42 H 8.300008 9.451065 9.560134 8.541048 7.253123 43 H 7.708912 8.959653 9.316899 8.507573 7.182078 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836384 4.164470 0.000000 34 H 11.984589 5.223715 3.852472 0.000000 35 H 13.308273 6.126482 7.329377 4.260448 0.000000 36 H 8.632014 6.781999 5.425806 4.510812 5.821532 37 H 6.598417 10.681198 7.211775 6.970740 10.070361 38 H 4.576424 12.486582 9.235715 8.839598 11.427307 39 H 2.672291 14.623015 11.574770 11.020987 13.143219 40 H 2.674147 13.303393 11.360122 10.304216 11.102482 41 H 4.593617 10.882909 8.934964 7.896116 8.979018 42 H 10.883977 4.586868 3.829267 4.541589 6.136186 43 H 10.691761 5.131900 2.758221 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607651 2.210949 0.000000 39 H 8.326279 4.658930 2.450559 0.000000 40 H 6.548054 6.333958 4.960919 4.306063 0.000000 41 H 4.115076 4.805242 4.303163 4.959302 2.478216 42 H 2.668478 7.061655 8.473428 10.384568 8.879170 43 H 3.314865 6.033457 7.671543 9.781948 9.039505 41 42 43 41 H 0.000000 42 H 6.513103 0.000000 43 H 6.669600 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167523 0.0585082 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6472823076 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000067 0.000038 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3003 2914. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2439 2008. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000191 0.000000074 0.000000157 2 9 -0.000001549 -0.000000405 0.000000727 3 9 -0.000000514 -0.000000169 -0.000000412 4 8 -0.000000559 -0.000000127 -0.000000010 5 1 -0.000000615 -0.000000169 0.000000280 6 7 -0.000001520 -0.000000525 -0.000000689 7 7 -0.000001210 -0.000000396 -0.000000765 8 7 -0.000000994 -0.000000300 -0.000000712 9 7 0.000000488 0.000000152 0.000000158 10 7 0.000002567 0.000000831 0.000000495 11 6 -0.000001556 -0.000000636 -0.000000785 12 6 -0.000001145 -0.000000427 -0.000000682 13 6 -0.000000512 -0.000000213 -0.000000658 14 6 -0.000000560 -0.000000240 -0.000000217 15 6 -0.000000802 -0.000000199 -0.000000055 16 6 -0.000001021 -0.000000329 0.000000328 17 6 -0.000001227 -0.000000336 0.000000466 18 6 -0.000001288 -0.000000337 0.000000324 19 6 -0.000000994 -0.000000275 0.000000001 20 6 -0.000000745 -0.000000327 -0.000000145 21 6 -0.000000111 -0.000000013 -0.000000058 22 6 0.000000174 0.000000004 -0.000000038 23 6 0.000000640 0.000000206 0.000000306 24 6 0.000000840 0.000000294 0.000000112 25 6 0.000001136 0.000000361 0.000000256 26 6 0.000001406 0.000000478 0.000000455 27 6 0.000001791 0.000000568 0.000000435 28 6 0.000001876 0.000000629 0.000000429 29 6 0.000001646 0.000000495 0.000000243 30 6 0.000001263 0.000000443 0.000000223 31 6 0.000002291 0.000000724 0.000000435 32 1 -0.000001799 -0.000000627 -0.000000903 33 1 -0.000001018 -0.000000366 -0.000000546 34 1 -0.000001057 -0.000000285 0.000000379 35 1 -0.000001385 -0.000000379 0.000000485 36 1 -0.000000053 -0.000000051 -0.000000225 37 1 0.000000774 0.000000295 0.000000381 38 1 0.000001345 0.000000480 0.000000479 39 1 0.000002002 0.000000665 0.000000568 40 1 0.000001703 0.000000543 0.000000202 41 1 0.000001057 0.000000322 0.000000105 42 1 -0.000000546 -0.000000235 -0.000000789 43 1 -0.000000408 -0.000000199 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002567 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000025 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 DE= -2.91D-11 DEPred=-8.71D-12 R= 3.34D+00 Trust test= 3.34D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.12796091D-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: 0.41900 0.58100 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 -0.00000 0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 -0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 -0.00000 0.00000 2.54312 R12 2.72194 -0.00000 -0.00000 0.00000 -0.00000 2.72194 R13 2.53604 0.00000 -0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 -0.00000 0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 -0.00000 -0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 -0.00000 0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 -0.00000 0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 -0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 -0.00000 0.00000 2.58835 R31 2.60899 -0.00000 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A4 1.78573 -0.00000 -0.00000 0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11307 -0.00000 -0.00000 0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 -0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95705 A9 2.01031 0.00000 0.00000 -0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 -0.00000 0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 -0.00000 0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 0.00000 2.14113 A15 1.95345 -0.00000 -0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 -0.00000 0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 -0.00000 0.00000 1.90907 A18 1.92257 -0.00000 -0.00000 0.00000 -0.00000 1.92257 A19 1.88522 0.00000 -0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 -0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 -0.00000 0.00000 1.83688 A22 1.95707 -0.00000 -0.00000 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0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.102415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200607 5.357296 7.722658 2 9 0 -0.349917 7.417950 1.469610 3 9 0 2.952301 10.149495 4.814115 4 8 0 2.729742 5.925648 5.047760 5 1 0 1.785131 5.732434 4.980047 6 7 0 5.158138 6.088282 1.631980 7 7 0 4.906018 8.150115 2.525588 8 7 0 4.745843 7.199221 3.471111 9 7 0 1.882676 7.727844 8.746253 10 7 0 -0.105231 9.146649 15.942548 11 6 0 5.151700 7.433664 1.444591 12 6 0 4.894490 5.980070 2.920977 13 6 0 4.414073 7.549001 4.828426 14 6 0 2.914219 7.317102 5.135081 15 6 0 2.014236 8.094530 4.123090 16 6 0 1.193725 7.391111 3.236052 17 6 0 0.433832 8.105581 2.322585 18 6 0 0.417229 9.501104 2.306407 19 6 0 1.256598 10.199062 3.160035 20 6 0 2.045120 9.486322 4.023920 21 6 0 2.562532 7.842268 6.470885 22 6 0 2.206053 7.121808 7.593365 23 6 0 1.769414 5.504773 9.340495 24 6 0 1.643082 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070101 6.427766 12.128686 27 6 0 0.716147 6.893109 13.384919 28 6 0 0.558537 8.268833 13.596118 29 6 0 0.758856 9.171484 12.542726 30 6 0 1.112060 8.695795 11.291388 31 6 0 0.192530 8.752923 14.890560 32 1 0 5.339633 7.900383 0.486929 33 1 0 4.803692 5.067493 3.491976 34 1 0 1.168352 6.308364 3.198594 35 1 0 -0.298581 9.996204 1.649607 36 1 0 2.576518 8.920320 6.595971 37 1 0 1.619101 4.621715 9.947163 38 1 0 1.191608 5.359519 11.987061 39 1 0 0.562554 6.197425 14.202335 40 1 0 0.636451 10.235970 12.710064 41 1 0 1.268404 9.385568 10.469749 42 1 0 4.668003 8.597186 4.970536 43 1 0 4.998704 6.932086 5.515106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060600 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441009 4.571678 0.966543 0.000000 6 N 6.810116 5.668602 5.611164 4.194175 4.765853 7 N 6.490656 5.410731 3.612740 4.005719 4.648600 8 N 5.286451 5.479108 3.704669 2.858754 3.632378 9 N 2.601601 7.617745 4.740274 4.200511 4.263272 10 N 9.340379 14.577866 11.584309 11.709327 11.636440 11 C 7.241158 5.501696 4.854563 4.595956 5.169856 12 C 5.540847 5.628300 4.973950 3.035177 3.737540 13 C 4.252009 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617725 2.362279 2.463943 2.523165 16 C 5.027907 2.346032 3.632018 2.790917 2.478405 17 C 6.311525 1.347095 4.089987 4.177306 3.810504 18 C 7.048926 2.372398 3.624307 5.064249 4.818960 19 C 6.719477 3.629464 2.369356 4.898543 4.852067 20 C 5.545601 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803030 2.867072 2.393048 2.697841 22 C 1.769251 6.642368 4.177081 2.860971 2.989476 23 C 1.680796 8.372732 6.592479 4.418930 4.366415 24 C 2.560246 8.511944 6.059133 4.890757 4.877706 25 C 3.989369 9.735120 7.067090 6.350120 6.313191 26 C 4.673011 10.798741 8.420029 7.290133 7.217880 27 C 6.051739 11.974412 9.437325 8.631267 8.551711 28 C 6.758031 12.190221 9.294653 9.125738 9.065017 29 C 6.313457 11.265796 8.093153 8.402046 8.371047 30 C 5.006630 10.011872 6.888743 7.019509 7.004823 31 C 8.181778 13.498085 10.540469 10.550434 10.482271 32 H 8.287132 5.793909 5.429770 5.613581 6.125570 33 H 4.975812 6.014507 5.567984 2.730963 3.430483 34 H 4.736795 2.554546 4.532843 2.450270 1.971214 35 H 8.040358 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091035 2.197065 3.374685 3.660617 37 H 2.414053 9.141382 7.660414 5.190175 5.092495 38 H 4.382148 10.827291 8.803128 7.130236 7.041987 39 H 6.736116 12.823594 10.462715 9.411526 9.314586 40 H 7.149983 11.630217 8.229012 9.037237 9.019670 41 H 4.964121 9.353769 5.950234 6.595797 6.614320 42 H 4.915192 6.231100 2.319001 3.301506 4.064215 43 H 3.896485 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025305 0.000000 10 N 15.551495 14.356897 13.522652 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786721 14.303347 13 C 3.592297 2.430310 1.440389 4.667905 12.103731 14 C 4.337844 3.386832 2.477406 3.778009 11.369505 15 C 4.484951 3.304165 2.947598 4.639549 12.053990 16 C 4.470680 3.855122 3.565055 5.563305 12.892798 17 C 5.183194 4.477013 4.553465 6.595859 13.670326 18 C 5.880342 4.692807 5.039058 6.838392 13.650749 19 C 5.869879 4.233081 4.612011 6.140418 12.897860 20 C 5.192199 3.495022 3.581945 5.041733 12.115820 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732094 5.833489 4.842469 1.342015 8.896677 23 C 8.440684 7.954815 6.795583 2.303909 7.769469 24 C 8.856841 8.010770 6.990410 1.335829 6.853888 25 C 10.279969 9.321068 8.355243 2.435634 5.383617 26 C 11.269788 10.483331 9.437151 3.713668 4.829004 27 C 12.590099 11.707269 10.705874 4.855388 3.506361 28 C 13.001990 11.894172 11.008786 5.056402 2.591694 29 C 12.161587 10.889683 10.103469 4.214294 3.507998 30 C 10.792313 9.567190 8.752190 2.829927 4.828908 31 C 14.406510 13.246618 12.391548 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573982 13.991204 34 H 4.291982 4.220798 3.696800 5.770763 13.118164 35 H 6.711777 5.591354 6.048736 7.763100 14.319472 36 H 6.271077 4.752663 4.175273 2.554824 9.726330 37 H 9.155210 8.850605 7.639326 3.340612 7.706684 38 H 11.112703 10.540576 9.409490 4.073006 5.627612 39 H 13.384511 12.610515 11.561257 5.818396 3.488867 40 H 12.663842 11.238484 10.557802 4.853407 3.490797 41 H 10.203347 8.824300 8.115025 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771776 11.977926 43 H 3.976944 3.229458 2.076828 4.558857 11.818883 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344733 3.973156 3.596001 2.563570 1.398167 17 C 4.845680 4.977282 4.736173 3.831991 2.395749 18 C 5.237580 5.728982 5.113320 4.359612 2.798074 19 C 5.075627 5.575957 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492365 1.477787 2.424131 22 C 6.825065 5.510215 3.564090 2.565697 3.609127 23 C 8.803737 7.155572 5.615324 4.720236 5.829932 24 C 9.012399 7.591635 5.669797 4.785901 5.750681 25 C 10.377492 9.017230 6.990699 6.156732 7.027686 26 C 11.481339 9.980394 8.107596 7.287125 8.231589 27 C 12.749029 11.304259 9.344433 8.548164 9.429206 28 C 13.017460 11.747236 9.604986 8.834262 9.585808 29 C 12.061745 10.948363 8.689275 7.934578 8.580565 30 C 10.717792 9.578398 7.347673 6.561149 7.249823 31 C 14.391938 13.155534 10.978042 10.229298 10.940316 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495540 3.750860 3.837999 2.795637 2.181880 35 H 6.026126 6.686830 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627047 7.870234 6.525515 5.665560 6.792378 38 H 11.451117 9.812762 8.150103 7.331382 8.366544 39 H 13.614278 12.086437 10.224047 9.433933 10.358454 40 H 12.455973 11.492162 9.143875 8.431392 8.956572 41 H 10.017155 9.040458 6.715113 5.953650 6.519443 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541373 4.670021 4.969602 4.268685 2.993037 22 C 4.481463 5.647097 6.067361 5.479542 4.284597 23 C 6.415132 7.602569 8.202284 7.778009 6.647911 24 C 6.527365 7.605178 7.972875 7.379807 6.293847 25 C 7.833038 8.820719 9.069371 8.415774 7.410310 26 C 8.945516 9.968928 10.312556 9.731092 8.717377 27 C 10.172296 11.132162 11.385272 10.759632 9.804042 28 C 10.416566 11.275405 11.357643 10.636020 9.763155 29 C 9.485412 10.280714 10.247322 9.451908 8.621117 30 C 8.160717 9.013755 9.047718 8.270405 7.369642 31 C 11.776438 12.586949 12.608378 11.867131 11.047798 32 H 5.000559 5.242006 5.486608 5.394497 5.087172 33 H 4.300763 5.449140 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686669 37 H 7.272518 8.466190 9.145167 8.792230 7.676633 38 H 8.983738 10.075574 10.557815 10.066867 9.009474 39 H 11.049101 12.032710 12.347005 11.765509 10.798842 40 H 9.907607 10.605627 10.431882 9.570214 8.831502 41 H 7.503987 8.289220 8.208411 7.354851 6.493240 42 H 4.066160 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221567 32 H 6.597227 7.805571 9.842309 10.005824 11.351614 33 H 4.647157 5.271559 6.603274 7.213127 8.658098 34 H 3.873563 4.588303 6.223342 6.566676 7.935355 35 H 6.005841 7.061417 9.143266 8.881443 9.916283 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202554 4.841418 2.712798 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477439 3.778543 4.072690 2.667574 2.149547 42 H 2.693317 3.888081 6.087806 5.899804 7.096050 43 H 2.770718 3.486267 5.205684 5.384643 6.699867 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487114 13.738609 13.958706 12.959223 11.629333 33 H 9.506987 10.858693 11.417689 10.729377 9.360745 34 H 8.931430 10.213111 10.598293 9.781511 8.437790 35 H 11.154288 12.180986 12.101140 10.975353 9.830814 36 H 6.252443 7.325324 7.314283 6.223413 4.923615 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300024 9.451079 9.560136 8.541037 7.253111 43 H 7.708936 8.959675 9.316906 8.507565 7.182068 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836391 4.164470 0.000000 34 H 11.984580 5.223719 3.852470 0.000000 35 H 13.308260 6.126479 7.329373 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821532 37 H 6.598421 10.681201 7.211780 6.970734 10.070356 38 H 4.576424 12.486599 9.235741 8.839570 11.427269 39 H 2.672291 14.623027 11.574791 11.020963 13.143183 40 H 2.674147 13.303380 11.360114 10.304225 11.102498 41 H 4.593617 10.882894 8.934952 7.896132 8.979044 42 H 10.883979 4.586868 3.829267 4.541590 6.136186 43 H 10.691768 5.131900 2.758222 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607657 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548047 6.333962 4.960918 4.306063 0.000000 41 H 4.115067 4.805245 4.303163 4.959302 2.478216 42 H 2.668477 7.061656 8.473455 10.384589 8.879151 43 H 3.314865 6.033462 7.671581 9.781979 9.039487 41 42 43 41 H 0.000000 42 H 6.513077 0.000000 43 H 6.669574 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474242035 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000039 -0.000022 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2932 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 387. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2448 2226. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000171 0.000000066 0.000000175 2 9 -0.000001530 -0.000000401 0.000000721 3 9 -0.000000530 -0.000000209 -0.000000446 4 8 -0.000000565 -0.000000172 -0.000000019 5 1 -0.000000587 -0.000000154 0.000000266 6 7 -0.000001520 -0.000000540 -0.000000700 7 7 -0.000001215 -0.000000429 -0.000000827 8 7 -0.000000973 -0.000000376 -0.000000692 9 7 0.000000517 0.000000165 0.000000088 10 7 0.000002574 0.000000832 0.000000505 11 6 -0.000001537 -0.000000539 -0.000000819 12 6 -0.000001159 -0.000000418 -0.000000637 13 6 -0.000000587 -0.000000232 -0.000000618 14 6 -0.000000500 -0.000000192 -0.000000191 15 6 -0.000000767 -0.000000215 0.000000002 16 6 -0.000001044 -0.000000298 0.000000279 17 6 -0.000001273 -0.000000358 0.000000439 18 6 -0.000001237 -0.000000331 0.000000330 19 6 -0.000000969 -0.000000339 0.000000050 20 6 -0.000000764 -0.000000210 -0.000000138 21 6 -0.000000116 -0.000000042 -0.000000132 22 6 0.000000181 0.000000051 0.000000022 23 6 0.000000624 0.000000228 0.000000297 24 6 0.000000767 0.000000254 0.000000211 25 6 0.000001162 0.000000374 0.000000273 26 6 0.000001442 0.000000480 0.000000392 27 6 0.000001807 0.000000575 0.000000460 28 6 0.000001896 0.000000618 0.000000379 29 6 0.000001616 0.000000527 0.000000245 30 6 0.000001252 0.000000393 0.000000200 31 6 0.000002261 0.000000743 0.000000476 32 1 -0.000001793 -0.000000631 -0.000000918 33 1 -0.000001023 -0.000000354 -0.000000527 34 1 -0.000001074 -0.000000296 0.000000390 35 1 -0.000001418 -0.000000388 0.000000480 36 1 -0.000000054 -0.000000033 -0.000000230 37 1 0.000000777 0.000000276 0.000000405 38 1 0.000001371 0.000000463 0.000000467 39 1 0.000002013 0.000000664 0.000000574 40 1 0.000001691 0.000000536 0.000000202 41 1 0.000001041 0.000000328 0.000000097 42 1 -0.000000518 -0.000000228 -0.000000790 43 1 -0.000000410 -0.000000191 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002574 RMS 0.000000790 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 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= 5.46D-12 DEPred=-1.10D-11 R=-4.95D-01 Trust test=-4.95D-01 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.21996716D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 -0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 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1.95705 -0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 -0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 -0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 -0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 -0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 -0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 -0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06901 -0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 -0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 -0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 -0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00000 -0.00000 3.13751 D5 -2.86446 0.00000 0.00000 -0.00000 -0.00000 -2.86446 D6 -0.76025 -0.00000 0.00000 -0.00000 -0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 -0.00000 0.00000 -0.00000 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D27 -3.08017 0.00000 0.00000 0.00000 0.00000 -3.08017 D28 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D29 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D30 1.14861 -0.00000 0.00000 -0.00000 -0.00000 1.14861 D31 -0.97064 -0.00000 0.00000 -0.00000 -0.00000 -0.97064 D32 -3.01505 -0.00000 0.00000 -0.00000 -0.00000 -3.01505 D33 -3.04476 0.00000 0.00000 -0.00000 -0.00000 -3.04476 D34 1.11917 -0.00000 0.00000 -0.00000 -0.00000 1.11917 D35 -0.92523 0.00000 0.00000 -0.00000 -0.00000 -0.92523 D36 -0.95396 0.00000 0.00000 -0.00000 -0.00000 -0.95396 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16557 0.00000 0.00000 -0.00000 -0.00000 1.16557 D39 -0.04179 0.00000 0.00000 -0.00000 -0.00000 -0.04179 D40 -3.12766 0.00000 0.00000 -0.00000 -0.00000 -3.12766 D41 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17969 -0.00000 0.00000 -0.00000 -0.00000 -2.17969 D44 1.01763 0.00000 0.00000 -0.00000 -0.00000 1.01763 D45 0.10065 0.00000 0.00000 0.00000 0.00000 0.10065 D46 -3.03392 0.00000 0.00000 0.00000 0.00000 -3.03392 D47 -1.94677 0.00000 0.00000 0.00000 0.00000 -1.94676 D48 1.20185 0.00000 0.00000 0.00000 0.00000 1.20185 D49 2.23870 0.00000 0.00000 0.00000 0.00000 2.23870 D50 -0.89587 0.00000 0.00000 0.00000 0.00000 -0.89587 D51 -3.10981 0.00000 0.00000 0.00000 0.00000 -3.10981 D52 -0.02704 0.00000 0.00000 0.00000 0.00000 -0.02704 D53 -0.02174 0.00000 0.00000 -0.00000 -0.00000 -0.02174 D54 3.06102 -0.00000 0.00000 -0.00000 -0.00000 3.06102 D55 0.05271 -0.00000 0.00000 0.00000 0.00000 0.05271 D56 -3.12603 -0.00000 0.00000 0.00000 0.00000 -3.12603 D57 -3.03418 0.00000 0.00000 0.00000 0.00000 -3.03418 D58 0.07026 -0.00000 0.00000 0.00000 0.00000 0.07026 D59 3.13785 0.00000 0.00000 -0.00000 -0.00000 3.13785 D60 -0.05385 0.00000 0.00000 0.00000 0.00000 -0.05385 D61 0.05274 0.00000 0.00000 -0.00000 -0.00000 0.05274 D62 -3.13896 0.00000 0.00000 -0.00000 -0.00000 -3.13896 D63 -3.10807 -0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08496 -0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08437 -0.00000 0.00000 -0.00000 -0.00000 0.08437 D66 -3.00578 -0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 -0.00000 0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 0.00000 0.00000 -0.00000 -0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00000 -0.00000 0.08269 D72 -3.11815 0.00000 0.00000 -0.00000 -0.00000 -3.11816 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 -0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13212 -0.00000 0.00000 0.00000 0.00000 -3.13212 D78 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D79 -3.09282 0.00000 0.00000 0.00004 0.00004 -3.09279 D80 0.04958 0.00000 0.00000 0.00003 0.00003 0.04962 D81 0.05905 0.00000 0.00000 0.00004 0.00004 0.05908 D82 -3.08173 0.00000 0.00000 0.00004 0.00004 -3.08170 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.022772D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200593 5.357297 7.722655 2 9 0 -0.349909 7.417967 1.469598 3 9 0 2.952307 10.149496 4.814118 4 8 0 2.729730 5.925649 5.047757 5 1 0 1.785118 5.732440 4.980043 6 7 0 5.158138 6.088271 1.631987 7 7 0 4.906023 8.150106 2.525593 8 7 0 4.745842 7.199212 3.471116 9 7 0 1.882671 7.727845 8.746253 10 7 0 -0.105221 9.146644 15.942553 11 6 0 5.151705 7.433653 1.444597 12 6 0 4.894485 5.980060 2.920983 13 6 0 4.414069 7.548995 4.828429 14 6 0 2.914213 7.317103 5.135080 15 6 0 2.014236 8.094535 4.123087 16 6 0 1.193727 7.391120 3.236045 17 6 0 0.433839 8.105594 2.322576 18 6 0 0.417241 9.501116 2.306400 19 6 0 1.256610 10.199070 3.160031 20 6 0 2.045127 9.486327 4.023918 21 6 0 2.562526 7.842269 6.470884 22 6 0 2.206045 7.121809 7.593364 23 6 0 1.769403 5.504774 9.340493 24 6 0 1.643077 6.851461 9.725530 25 6 0 1.270718 7.321067 11.068398 26 6 0 1.070140 6.427767 12.128695 27 6 0 0.716189 6.893109 13.384930 28 6 0 0.558542 8.268831 13.596121 29 6 0 0.758821 9.171480 12.542720 30 6 0 1.112022 8.695792 11.291380 31 6 0 0.192537 8.752919 14.890565 32 1 0 5.339643 7.900371 0.486934 33 1 0 4.803682 5.067484 3.491982 34 1 0 1.168350 6.308373 3.198586 35 1 0 -0.298564 9.996221 1.649598 36 1 0 2.576515 8.920321 6.595971 37 1 0 1.619085 4.621717 9.947160 38 1 0 1.191680 5.359523 11.987077 39 1 0 0.562628 6.197427 14.202353 40 1 0 0.636387 10.235964 12.710051 41 1 0 1.268335 9.385564 10.469735 42 1 0 4.668004 8.597179 4.970540 43 1 0 4.998695 6.932077 5.515111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060605 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799155 4.441010 4.571678 0.966543 0.000000 6 N 6.810112 5.668601 5.611167 4.194175 4.765853 7 N 6.490654 5.410727 3.612743 4.005718 4.648600 8 N 5.286448 5.479106 3.704672 2.858753 3.632377 9 N 2.601601 7.617752 4.740274 4.200511 4.263273 10 N 9.340378 14.577882 11.584311 11.709327 11.636443 11 C 7.241155 5.501693 4.854568 4.595955 5.169856 12 C 5.540843 5.628300 4.973953 3.035176 3.737540 13 C 4.252007 5.830472 2.983213 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525935 3.617725 2.362279 2.463943 2.523165 16 C 5.027911 2.346032 3.632018 2.790917 2.478406 17 C 6.311529 1.347095 4.089987 4.177306 3.810505 18 C 7.048929 2.372398 3.624307 5.064249 4.818960 19 C 6.719479 3.629464 2.369356 4.898543 4.852067 20 C 5.545602 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803032 2.867071 2.393048 2.697841 22 C 1.769251 6.642373 4.177080 2.860971 2.989477 23 C 1.680796 8.372740 6.592478 4.418930 4.366418 24 C 2.560246 8.511953 6.059133 4.890757 4.877708 25 C 3.989368 9.735132 7.067090 6.350120 6.313194 26 C 4.673010 10.798768 8.420027 7.290133 7.217888 27 C 6.051738 11.974439 9.437324 8.631267 8.551718 28 C 6.758030 12.190235 9.294654 9.125737 9.065019 29 C 6.313456 11.265795 8.093157 8.402046 8.371044 30 C 5.006630 10.011868 6.888747 7.019509 7.004819 31 C 8.181777 13.498100 10.540471 10.550434 10.482273 32 H 8.287129 5.793905 5.429775 5.613580 6.125569 33 H 4.975807 6.014508 5.567987 2.730963 3.430484 34 H 4.736799 2.554547 4.532843 2.450269 1.971216 35 H 8.040361 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091036 2.197064 3.374685 3.660617 37 H 2.414053 9.141390 7.660414 5.190175 5.092497 38 H 4.382147 10.827329 8.803124 7.130235 7.042000 39 H 6.736115 12.823631 10.462713 9.411526 9.314596 40 H 7.149983 11.630206 8.229018 9.037237 9.019664 41 H 4.964120 9.353749 5.950240 6.595796 6.614310 42 H 4.915189 6.231098 2.319002 3.301506 4.064215 43 H 3.896481 6.723826 3.876968 2.525771 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001854 6.929327 6.025303 0.000000 10 N 15.551492 14.356897 13.522650 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005455 15.516454 12 C 1.320126 2.205802 1.345761 6.786719 14.303342 13 C 3.592297 2.430310 1.440389 4.667902 12.103728 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484952 3.304165 2.947598 4.639551 12.053996 16 C 4.470679 3.855119 3.565054 5.563310 12.892808 17 C 5.183194 4.477010 4.553464 6.595865 13.670339 18 C 5.880344 4.692806 5.039058 6.838398 13.650762 19 C 5.869882 4.233082 4.612013 6.140422 12.897870 20 C 5.192202 3.495024 3.581947 5.041735 12.115826 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732093 5.833488 4.842467 1.342015 8.896678 23 C 8.440679 7.954812 6.795579 2.303909 7.769468 24 C 8.856837 8.010768 6.990407 1.335829 6.853888 25 C 10.279965 9.321066 8.355240 2.435634 5.383617 26 C 11.269777 10.483321 9.437139 3.713667 4.829004 27 C 12.590089 11.707261 10.705863 4.855387 3.506361 28 C 13.001986 11.894170 11.008783 5.056402 2.591694 29 C 12.161590 10.889689 10.103474 4.214295 3.507998 30 C 10.792317 9.567197 8.752196 2.829928 4.828908 31 C 14.406506 13.246617 12.391545 6.454448 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573978 13.991197 34 H 4.291979 4.220794 3.696798 5.770768 13.118173 35 H 6.711779 5.591353 6.048736 7.763107 14.319488 36 H 6.271078 4.752664 4.175274 2.554825 9.726332 37 H 9.155205 8.850602 7.639322 3.340612 7.706681 38 H 11.112685 10.540559 9.409470 4.073004 5.627613 39 H 13.384496 12.610502 11.561242 5.818395 3.488867 40 H 12.663850 11.238496 10.557813 4.853409 3.490797 41 H 10.203358 8.824315 8.115039 2.468974 5.647608 42 H 4.204853 2.496857 2.051497 4.771774 11.977924 43 H 3.976944 3.229458 2.076828 4.558853 11.818876 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177892 3.769866 2.560141 1.561567 0.000000 16 C 4.344731 3.973156 3.596000 2.563569 1.398167 17 C 4.845679 4.977283 4.736173 3.831991 2.395750 18 C 5.237581 5.728984 5.113320 4.359612 2.798074 19 C 5.075629 5.575960 4.447021 3.867067 2.435270 20 C 4.529591 4.650722 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825064 5.510213 3.564088 2.565697 3.609129 23 C 8.803733 7.155567 5.615320 4.720235 5.829934 24 C 9.012396 7.591631 5.669793 4.785900 5.750684 25 C 10.377489 9.017226 6.990695 6.156732 7.027690 26 C 11.481330 9.980382 8.107583 7.287123 8.231598 27 C 12.749021 11.304247 9.344421 8.548163 9.429215 28 C 13.017458 11.747232 9.604982 8.834262 9.585813 29 C 12.061750 10.948366 8.689280 7.934580 8.580566 30 C 10.717797 9.578402 7.347680 6.561151 7.249823 31 C 14.391937 13.155529 10.978039 10.229299 10.940322 32 H 1.081787 3.132148 4.452946 5.275242 4.931291 33 H 3.148279 1.080315 2.845309 3.366103 4.164413 34 H 4.495537 3.750858 3.837998 2.795637 2.181880 35 H 6.026127 6.686832 6.188925 5.445016 3.883761 36 H 5.947978 5.246299 2.895055 2.195119 2.667065 37 H 9.627044 7.870229 6.525512 5.665560 6.792381 38 H 11.451101 9.812742 8.150081 7.331378 8.366555 39 H 13.614266 12.086420 10.224030 9.433931 10.358465 40 H 12.455983 11.492170 9.143886 8.431395 8.956570 41 H 10.017167 9.040469 6.715129 5.953653 6.519438 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541374 4.670022 4.969603 4.268686 2.993037 22 C 4.481467 5.647101 6.067364 5.479544 4.284598 23 C 6.415138 7.602576 8.202290 7.778013 6.647913 24 C 6.527371 7.605185 7.972882 7.379812 6.293850 25 C 7.833045 8.820729 9.069380 8.415781 7.410314 26 C 8.945533 9.968950 10.312577 9.731106 8.717384 27 C 10.172312 11.132184 11.385293 10.759646 9.804050 28 C 10.416574 11.275417 11.357654 10.636028 9.763160 29 C 9.485412 10.280714 10.247322 9.451909 8.621119 30 C 8.160715 9.013752 9.047715 8.270404 7.369643 31 C 11.776447 12.586962 12.608390 11.867140 11.047804 32 H 5.000556 5.242004 5.486609 5.394500 5.087175 33 H 4.300764 5.449142 6.348509 6.247007 5.236292 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942038 4.849406 4.837376 3.896541 2.686669 37 H 7.272523 8.466197 9.145173 8.792234 7.676636 38 H 8.983761 10.075605 10.557844 10.066885 9.009483 39 H 11.049123 12.032739 12.347033 11.765527 10.798852 40 H 9.907601 10.605619 10.431874 9.570210 8.831501 41 H 7.503975 8.289204 8.208396 7.354842 6.493236 42 H 4.066159 5.018119 5.097423 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019872 4.726648 3.019099 2.506586 1.400873 27 C 7.218995 5.984497 4.403885 3.775190 2.420118 28 C 7.413967 6.329536 5.216950 4.262233 2.791923 29 C 6.472044 5.549030 4.971948 3.755124 2.420680 30 C 5.105845 4.165289 3.797461 2.476987 1.401704 31 C 8.794154 7.743634 6.621197 5.691853 4.221567 32 H 6.597227 7.805571 9.842306 10.005822 11.351613 33 H 4.647157 5.271556 6.603268 7.213122 8.658092 34 H 3.873564 4.588307 6.223348 6.566682 7.935362 35 H 6.005843 7.061420 9.143273 8.881451 9.916294 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202551 4.841416 2.712798 2.746676 2.167458 39 H 8.153570 6.872703 5.057051 4.651567 3.403768 40 H 6.954639 6.192114 5.917923 4.623381 3.405000 41 H 4.477444 3.778545 4.072688 2.667574 2.149547 42 H 2.693317 3.888080 6.087803 5.899801 7.096047 43 H 2.770717 3.486263 5.205677 5.384636 6.699860 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487106 13.738602 13.958706 12.959229 11.629339 33 H 9.506972 10.858679 11.417682 10.729378 9.360747 34 H 8.931447 10.213127 10.598302 9.781510 8.437788 35 H 11.154313 12.181011 12.101154 10.975353 9.830811 36 H 6.252441 7.325323 7.314284 6.223417 4.923619 37 H 2.884832 4.218140 5.266983 5.308233 4.319969 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145392 1.084122 42 H 8.300009 9.451066 9.560133 8.541045 7.253121 43 H 7.708915 8.959656 9.316899 8.507570 7.182076 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836385 4.164470 0.000000 34 H 11.984589 5.223715 3.852470 0.000000 35 H 13.308275 6.126479 7.329375 4.260448 0.000000 36 H 8.632013 6.781998 5.425806 4.510812 5.821533 37 H 6.598418 10.681198 7.211774 6.970740 10.070363 38 H 4.576424 12.486584 9.235718 8.839595 11.427304 39 H 2.672291 14.623016 11.574773 11.020985 13.143217 40 H 2.674147 13.303391 11.360120 10.304219 11.102488 41 H 4.593617 10.882907 8.934961 7.896120 8.979025 42 H 10.883977 4.586868 3.829267 4.541589 6.136185 43 H 10.691761 5.131900 2.758222 4.519606 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607653 2.210949 0.000000 39 H 8.326280 4.658931 2.450559 0.000000 40 H 6.548053 6.333959 4.960918 4.306063 0.000000 41 H 4.115074 4.805242 4.303163 4.959302 2.478216 42 H 2.668478 7.061654 8.473432 10.384570 8.879166 43 H 3.314865 6.033456 7.671548 9.781952 9.039501 41 42 43 41 H 0.000000 42 H 6.513098 0.000000 43 H 6.669594 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167524 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473101209 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000033 0.000019 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1474. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2164 416. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1474. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3060 2928. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000179 0.000000073 0.000000174 2 9 -0.000001540 -0.000000404 0.000000723 3 9 -0.000000513 -0.000000179 -0.000000423 4 8 -0.000000559 -0.000000150 -0.000000009 5 1 -0.000000605 -0.000000164 0.000000273 6 7 -0.000001520 -0.000000515 -0.000000711 7 7 -0.000001212 -0.000000435 -0.000000790 8 7 -0.000000985 -0.000000324 -0.000000689 9 7 0.000000503 0.000000163 0.000000100 10 7 0.000002571 0.000000829 0.000000493 11 6 -0.000001544 -0.000000596 -0.000000813 12 6 -0.000001153 -0.000000411 -0.000000651 13 6 -0.000000547 -0.000000229 -0.000000647 14 6 -0.000000532 -0.000000196 -0.000000213 15 6 -0.000000785 -0.000000231 -0.000000027 16 6 -0.000001025 -0.000000308 0.000000313 17 6 -0.000001248 -0.000000330 0.000000454 18 6 -0.000001262 -0.000000343 0.000000328 19 6 -0.000001003 -0.000000288 0.000000003 20 6 -0.000000757 -0.000000289 -0.000000140 21 6 -0.000000111 -0.000000028 -0.000000098 22 6 0.000000177 0.000000028 0.000000001 23 6 0.000000635 0.000000208 0.000000295 24 6 0.000000805 0.000000269 0.000000161 25 6 0.000001149 0.000000373 0.000000266 26 6 0.000001418 0.000000478 0.000000435 27 6 0.000001791 0.000000580 0.000000454 28 6 0.000001885 0.000000616 0.000000413 29 6 0.000001636 0.000000508 0.000000251 30 6 0.000001263 0.000000425 0.000000210 31 6 0.000002279 0.000000730 0.000000447 32 1 -0.000001797 -0.000000630 -0.000000910 33 1 -0.000001020 -0.000000368 -0.000000532 34 1 -0.000001065 -0.000000285 0.000000383 35 1 -0.000001396 -0.000000385 0.000000490 36 1 -0.000000054 -0.000000044 -0.000000228 37 1 0.000000775 0.000000281 0.000000397 38 1 0.000001353 0.000000466 0.000000471 39 1 0.000002005 0.000000667 0.000000566 40 1 0.000001700 0.000000541 0.000000203 41 1 0.000001051 0.000000325 0.000000103 42 1 -0.000000532 -0.000000233 -0.000000787 43 1 -0.000000406 -0.000000196 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002571 RMS 0.000000790 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 0.000000014 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= 2.46D-11 DEPred=-2.02D-12 R=-1.21D+01 Trust test=-1.21D+01 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-4.14161443D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609782D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 -0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 -0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 -0.00000 0.00000 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-0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.743891D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200619 5.357295 7.722661 2 9 0 -0.349922 7.417936 1.469618 3 9 0 2.952294 10.149495 4.814114 4 8 0 2.729750 5.925647 5.047761 5 1 0 1.785140 5.732430 4.980052 6 7 0 5.158138 6.088291 1.631976 7 7 0 4.906014 8.150123 2.525586 8 7 0 4.745844 7.199228 3.471108 9 7 0 1.882679 7.727843 8.746254 10 7 0 -0.105239 9.146653 15.942544 11 6 0 5.151695 7.433673 1.444588 12 6 0 4.894493 5.980077 2.920973 13 6 0 4.414075 7.549007 4.828424 14 6 0 2.914222 7.317102 5.135082 15 6 0 2.014235 8.094526 4.123091 16 6 0 1.193724 7.391104 3.236056 17 6 0 0.433827 8.105571 2.322590 18 6 0 0.417220 9.501093 2.306410 19 6 0 1.256589 10.199054 3.160035 20 6 0 2.045115 9.486318 4.023920 21 6 0 2.562536 7.842267 6.470886 22 6 0 2.206059 7.121807 7.593367 23 6 0 1.769424 5.504772 9.340498 24 6 0 1.643087 6.851459 9.725532 25 6 0 1.270722 7.321067 11.068398 26 6 0 1.070070 6.427764 12.128678 27 6 0 0.716113 6.893108 13.384911 28 6 0 0.558534 8.268835 13.596116 29 6 0 0.758886 9.171487 12.542732 30 6 0 1.112091 8.695797 11.291394 31 6 0 0.192524 8.752926 14.890557 32 1 0 5.339626 7.900394 0.486925 33 1 0 4.803698 5.067499 3.491971 34 1 0 1.168355 6.308357 3.198600 35 1 0 -0.298592 9.996191 1.649611 36 1 0 2.576518 8.920319 6.595972 37 1 0 1.619116 4.621714 9.947166 38 1 0 1.191551 5.359515 11.987049 39 1 0 0.562494 6.197424 14.202321 40 1 0 0.636504 10.235975 12.710074 41 1 0 1.268460 9.385571 10.469762 42 1 0 4.668002 8.597192 4.970534 43 1 0 4.998709 6.932092 5.515102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060598 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951203 4.236155 0.000000 5 H 2.799152 4.441009 4.571679 0.966543 0.000000 6 N 6.810119 5.668601 5.611161 4.194176 4.765854 7 N 6.490658 5.410733 3.612737 4.005720 4.648602 8 N 5.286452 5.479108 3.704667 2.858755 3.632379 9 N 2.601601 7.617741 4.740275 4.200511 4.263269 10 N 9.340380 14.577857 11.584307 11.709327 11.636438 11 C 7.241160 5.501697 4.854560 4.595957 5.169858 12 C 5.540850 5.628299 4.973948 3.035177 3.737540 13 C 4.252011 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617724 2.362279 2.463943 2.523166 16 C 5.027906 2.346032 3.632018 2.790917 2.478405 17 C 6.311524 1.347095 4.089987 4.177306 3.810505 18 C 7.048925 2.372397 3.624307 5.064249 4.818961 19 C 6.719477 3.629463 2.369356 4.898543 4.852067 20 C 5.545601 4.066800 1.373748 3.767672 3.882454 21 C 2.805888 5.803029 2.867073 2.393048 2.697841 22 C 1.769250 6.642366 4.177082 2.860971 2.989474 23 C 1.680796 8.372728 6.592480 4.418931 4.366413 24 C 2.560247 8.511939 6.059134 4.890757 4.877703 25 C 3.989369 9.735114 7.067090 6.350120 6.313189 26 C 4.673012 10.798722 8.420030 7.290134 7.217872 27 C 6.051740 11.974392 9.437326 8.631267 8.551704 28 C 6.758032 12.190213 9.294652 9.125738 9.065014 29 C 6.313457 11.265800 8.093150 8.402046 8.371048 30 C 5.006630 10.011878 6.888741 7.019509 7.004825 31 C 8.181778 13.498076 10.540468 10.550434 10.482268 32 H 8.287133 5.793911 5.429767 5.613582 6.125571 33 H 4.975815 6.014505 5.567983 2.730963 3.430483 34 H 4.736794 2.554547 4.532843 2.450269 1.971214 35 H 8.040357 2.585040 4.539365 6.106358 5.797709 36 H 3.755778 6.091035 2.197066 3.374685 3.660617 37 H 2.414053 9.141378 7.660415 5.190175 5.092492 38 H 4.382150 10.827262 8.803132 7.130237 7.041976 39 H 6.736117 12.823567 10.462717 9.411526 9.314576 40 H 7.149984 11.630229 8.229007 9.037237 9.019674 41 H 4.964121 9.353787 5.950230 6.595797 6.614326 42 H 4.915192 6.231100 2.319001 3.301506 4.064215 43 H 3.896487 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929328 6.025306 0.000000 10 N 15.551498 14.356897 13.522654 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516455 12 C 1.320126 2.205803 1.345761 6.786723 14.303350 13 C 3.592297 2.430310 1.440389 4.667906 12.103733 14 C 4.337844 3.386832 2.477406 3.778009 11.369505 15 C 4.484949 3.304165 2.947597 4.639547 12.053987 16 C 4.470679 3.855123 3.565055 5.563303 12.892792 17 C 5.183192 4.477013 4.553464 6.595856 13.670318 18 C 5.880338 4.692806 5.039056 6.838390 13.650741 19 C 5.869875 4.233078 4.612009 6.140417 12.897854 20 C 5.192196 3.495020 3.581943 5.041732 12.115816 21 C 5.764428 4.599137 3.765501 2.377520 9.926266 22 C 6.732095 5.833489 4.842470 1.342015 8.896677 23 C 8.440686 7.954817 6.795586 2.303909 7.769470 24 C 8.856843 8.010771 6.990412 1.335829 6.853889 25 C 10.279971 9.321069 8.355245 2.435633 5.383617 26 C 11.269796 10.483338 9.437160 3.713668 4.829004 27 C 12.590107 11.707275 10.705882 4.855388 3.506361 28 C 13.001992 11.894172 11.008788 5.056402 2.591694 29 C 12.161584 10.889677 10.103465 4.214293 3.507998 30 C 10.792310 9.567184 8.752185 2.829925 4.828908 31 C 14.406512 13.246618 12.391550 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955265 16.433985 33 H 2.151099 3.232173 2.132615 6.573984 13.991208 34 H 4.291983 4.220800 3.696802 5.770760 13.118158 35 H 6.711773 5.591352 6.048734 7.763098 14.319463 36 H 6.271077 4.752662 4.175273 2.554824 9.726328 37 H 9.155212 8.850606 7.639328 3.340613 7.706687 38 H 11.112717 10.540590 9.409506 4.073007 5.627612 39 H 13.384522 12.610525 11.561269 5.818396 3.488867 40 H 12.663835 11.238474 10.557793 4.853406 3.490798 41 H 10.203338 8.824288 8.115014 2.468969 5.647608 42 H 4.204853 2.496856 2.051497 4.771777 11.977927 43 H 3.976945 3.229458 2.076828 4.558860 11.818888 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769863 2.560141 1.561567 0.000000 16 C 4.344733 3.973155 3.596002 2.563570 1.398167 17 C 4.845680 4.977280 4.736174 3.831991 2.395749 18 C 5.237577 5.728980 5.113320 4.359612 2.798073 19 C 5.075623 5.575954 4.447021 3.867067 2.435270 20 C 4.529586 4.650717 3.164234 2.587571 1.395662 21 C 5.668718 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510216 3.564091 2.565697 3.609126 23 C 8.803739 7.155576 5.615326 4.720236 5.829931 24 C 9.012400 7.591638 5.669799 4.785901 5.750679 25 C 10.377493 9.017233 6.990702 6.156732 7.027683 26 C 11.481347 9.980404 8.107606 7.287127 8.231584 27 C 12.749036 11.304268 9.344442 8.548165 9.429200 28 C 13.017461 11.747240 9.604988 8.834261 9.585805 29 C 12.061740 10.948360 8.689270 7.934576 8.580565 30 C 10.717787 9.578395 7.347667 6.561147 7.249824 31 C 14.391939 13.155537 10.978044 10.229298 10.940313 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845310 3.366102 4.164410 34 H 4.495542 3.750860 3.838000 2.795637 2.181880 35 H 6.026123 6.686827 6.188925 5.445016 3.883761 36 H 5.947975 5.246298 2.895055 2.195119 2.667065 37 H 9.627049 7.870237 6.525516 5.665560 6.792377 38 H 11.451130 9.812778 8.150120 7.331385 8.366536 39 H 13.614288 12.086449 10.224060 9.433935 10.358447 40 H 12.455964 11.492155 9.143864 8.431389 8.956574 41 H 10.017145 9.040449 6.715099 5.953646 6.519448 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765267 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541372 4.670020 4.969602 4.268685 2.993037 22 C 4.481462 5.647095 6.067360 5.479541 4.284596 23 C 6.415130 7.602566 8.202282 7.778008 6.647911 24 C 6.527361 7.605174 7.972872 7.379805 6.293846 25 C 7.833033 8.820714 9.069366 8.415771 7.410308 26 C 8.945504 9.968913 10.312542 9.731083 8.717372 27 C 10.172284 11.132147 11.385258 10.759622 9.804037 28 C 10.416560 11.275399 11.357636 10.636015 9.763152 29 C 9.485413 10.280717 10.247325 9.451910 8.621117 30 C 8.160721 9.013760 9.047723 8.270409 7.369643 31 C 11.776432 12.586942 12.608370 11.867125 11.047795 32 H 5.000560 5.242005 5.486605 5.394492 5.087169 33 H 4.300761 5.449138 6.348503 6.247001 5.236288 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395629 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837376 3.896541 2.686670 37 H 7.272515 8.466187 9.145165 8.792229 7.676633 38 H 8.983721 10.075552 10.557795 10.066854 9.009468 39 H 11.049086 12.032689 12.346985 11.765496 10.798835 40 H 9.907613 10.605637 10.431891 9.570220 8.831503 41 H 7.503998 8.289235 8.208426 7.354862 6.493244 42 H 4.066161 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019100 2.506587 1.400873 27 C 7.218997 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329536 5.216952 4.262233 2.791924 29 C 6.472039 5.549029 4.971951 3.755124 2.420680 30 C 5.105840 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842311 10.005825 11.351615 33 H 4.647158 5.271561 6.603279 7.213131 8.658102 34 H 3.873562 4.588301 6.223339 6.566672 7.935350 35 H 6.005841 7.061416 9.143264 8.881439 9.916278 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202558 4.841420 2.712798 2.746678 2.167458 39 H 8.153574 6.872705 5.057052 4.651567 3.403768 40 H 6.954632 6.192111 5.917925 4.623381 3.405000 41 H 4.477435 3.778541 4.072691 2.667574 2.149547 42 H 2.693317 3.888081 6.087808 5.899806 7.096052 43 H 2.770719 3.486269 5.205687 5.384647 6.699872 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487120 13.738614 13.958706 12.959218 11.629328 33 H 9.506998 10.858704 11.417693 10.729375 9.360743 34 H 8.931418 10.213099 10.598288 9.781512 8.437793 35 H 11.154271 12.180969 12.101133 10.975358 9.830821 36 H 6.252445 7.325325 7.314282 6.223410 4.923611 37 H 2.884834 4.218144 5.266989 5.308239 4.319974 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300034 9.451088 9.560137 8.541030 7.253103 43 H 7.708952 8.959690 9.316911 8.507560 7.182061 31 32 33 34 35 31 C 0.000000 32 H 15.319402 0.000000 33 H 12.836396 4.164470 0.000000 34 H 11.984575 5.223722 3.852469 0.000000 35 H 13.308251 6.126475 7.329369 4.260449 0.000000 36 H 8.632010 6.781995 5.425806 4.510810 5.821532 37 H 6.598424 10.681203 7.211784 6.970731 10.070354 38 H 4.576424 12.486611 9.235758 8.839552 11.427245 39 H 2.672291 14.623036 11.574806 11.020946 13.143159 40 H 2.674147 13.303370 11.360109 10.304232 11.102510 41 H 4.593617 10.882884 8.934943 7.896142 8.979062 42 H 10.883980 4.586867 3.829268 4.541591 6.136186 43 H 10.691773 5.131900 2.758223 4.519607 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607661 2.210947 0.000000 39 H 8.326284 4.658933 2.450558 0.000000 40 H 6.548042 6.333965 4.960918 4.306063 0.000000 41 H 4.115061 4.805248 4.303163 4.959302 2.478216 42 H 2.668476 7.061657 8.473474 10.384603 8.879137 43 H 3.314866 6.033464 7.671607 9.782000 9.039474 41 42 43 41 H 0.000000 42 H 6.513059 0.000000 43 H 6.669555 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167521 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475178397 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000060 -0.000034 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2490. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2710 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 969. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2448 2226. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000154 0.000000071 0.000000201 2 9 -0.000001516 -0.000000402 0.000000712 3 9 -0.000000511 -0.000000216 -0.000000449 4 8 -0.000000575 -0.000000210 -0.000000026 5 1 -0.000000562 -0.000000144 0.000000251 6 7 -0.000001515 -0.000000538 -0.000000733 7 7 -0.000001224 -0.000000485 -0.000000855 8 7 -0.000000951 -0.000000410 -0.000000685 9 7 0.000000549 0.000000184 -0.000000010 10 7 0.000002576 0.000000837 0.000000519 11 6 -0.000001520 -0.000000470 -0.000000851 12 6 -0.000001176 -0.000000399 -0.000000582 13 6 -0.000000648 -0.000000252 -0.000000602 14 6 -0.000000461 -0.000000115 -0.000000161 15 6 -0.000000740 -0.000000272 0.000000047 16 6 -0.000001043 -0.000000252 0.000000257 17 6 -0.000001308 -0.000000356 0.000000423 18 6 -0.000001203 -0.000000353 0.000000330 19 6 -0.000000974 -0.000000332 0.000000059 20 6 -0.000000797 -0.000000180 -0.000000134 21 6 -0.000000126 -0.000000079 -0.000000191 22 6 0.000000186 0.000000096 0.000000078 23 6 0.000000621 0.000000224 0.000000270 24 6 0.000000708 0.000000221 0.000000288 25 6 0.000001179 0.000000395 0.000000289 26 6 0.000001455 0.000000465 0.000000373 27 6 0.000001799 0.000000641 0.000000495 28 6 0.000001903 0.000000606 0.000000376 29 6 0.000001595 0.000000524 0.000000294 30 6 0.000001253 0.000000377 0.000000183 31 6 0.000002262 0.000000727 0.000000423 32 1 -0.000001788 -0.000000635 -0.000000930 33 1 -0.000001028 -0.000000354 -0.000000506 34 1 -0.000001089 -0.000000300 0.000000400 35 1 -0.000001439 -0.000000398 0.000000482 36 1 -0.000000054 -0.000000026 -0.000000233 37 1 0.000000779 0.000000257 0.000000431 38 1 0.000001388 0.000000442 0.000000447 39 1 0.000002017 0.000000666 0.000000563 40 1 0.000001691 0.000000526 0.000000197 41 1 0.000001037 0.000000332 0.000000088 42 1 -0.000000494 -0.000000227 -0.000000790 43 1 -0.000000409 -0.000000186 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002576 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 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 DE= 1.96D-11 DEPred=-6.74D-12 R=-2.90D+00 Trust test=-2.90D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-6.78118895D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 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2.25318 A8 1.95706 0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 -0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 -0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 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A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00001 -0.00001 3.13751 D5 -2.86446 0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 -0.00000 0.00000 -0.00000 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1.01763 D45 0.10065 0.00000 0.00000 0.00000 0.00000 0.10065 D46 -3.03392 0.00000 0.00000 0.00000 0.00000 -3.03392 D47 -1.94677 0.00000 0.00000 0.00001 0.00001 -1.94676 D48 1.20185 0.00000 0.00000 0.00000 0.00000 1.20185 D49 2.23870 0.00000 0.00000 0.00000 0.00000 2.23870 D50 -0.89587 0.00000 0.00000 0.00000 0.00000 -0.89587 D51 -3.10981 0.00000 0.00000 -0.00000 -0.00000 -3.10981 D52 -0.02704 0.00000 0.00000 0.00000 0.00000 -0.02704 D53 -0.02174 0.00000 0.00000 -0.00000 -0.00000 -0.02174 D54 3.06102 0.00000 0.00000 0.00000 0.00000 3.06102 D55 0.05271 0.00000 0.00000 0.00000 0.00000 0.05271 D56 -3.12603 0.00000 0.00000 0.00000 0.00000 -3.12603 D57 -3.03419 0.00000 0.00000 0.00000 0.00000 -3.03418 D58 0.07026 -0.00000 0.00000 0.00000 0.00000 0.07026 D59 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D60 -0.05385 -0.00000 0.00000 -0.00000 -0.00000 -0.05385 D61 0.05274 -0.00000 0.00000 -0.00000 -0.00000 0.05274 D62 -3.13896 -0.00000 0.00000 -0.00000 -0.00000 -3.13896 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08437 -0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 -0.00000 -0.00000 3.05114 D69 3.06302 -0.00000 0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 -0.00000 -0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00000 -0.00000 0.08269 D72 -3.11815 -0.00000 0.00000 -0.00001 -0.00001 -3.11816 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13213 -0.00000 0.00000 0.00001 0.00001 -3.13212 D78 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00026 D79 -3.09285 0.00000 0.00000 0.00008 0.00008 -3.09277 D80 0.04955 0.00000 0.00000 0.00007 0.00007 0.04963 D81 0.05902 0.00000 0.00000 0.00008 0.00008 0.05910 D82 -3.08176 0.00000 0.00000 0.00008 0.00008 -3.08169 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-9.510935D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200587 5.357297 7.722653 2 9 0 -0.349908 7.417972 1.469596 3 9 0 2.952310 10.149496 4.814118 4 8 0 2.729728 5.925649 5.047757 5 1 0 1.785116 5.732441 4.980041 6 7 0 5.158138 6.088267 1.631988 7 7 0 4.906024 8.150103 2.525593 8 7 0 4.745842 7.199210 3.471116 9 7 0 1.882670 7.727846 8.746253 10 7 0 -0.105218 9.146642 15.942554 11 6 0 5.151706 7.433649 1.444597 12 6 0 4.894484 5.980057 2.920984 13 6 0 4.414069 7.548993 4.828430 14 6 0 2.914212 7.317103 5.135080 15 6 0 2.014237 8.094537 4.123086 16 6 0 1.193727 7.391123 3.236044 17 6 0 0.433841 8.105598 2.322575 18 6 0 0.417244 9.501121 2.306400 19 6 0 1.256613 10.199073 3.160032 20 6 0 2.045129 9.486328 4.023919 21 6 0 2.562526 7.842269 6.470884 22 6 0 2.206042 7.121809 7.593363 23 6 0 1.769398 5.504774 9.340492 24 6 0 1.643075 6.851461 9.725530 25 6 0 1.270718 7.321068 11.068398 26 6 0 1.070153 6.427768 12.128698 27 6 0 0.716202 6.893110 13.384933 28 6 0 0.558543 8.268830 13.596122 29 6 0 0.758809 9.171479 12.542718 30 6 0 1.112009 8.695791 11.291378 31 6 0 0.192539 8.752918 14.890565 32 1 0 5.339645 7.900367 0.486935 33 1 0 4.803680 5.067481 3.491984 34 1 0 1.168349 6.308376 3.198584 35 1 0 -0.298561 9.996226 1.649598 36 1 0 2.576516 8.920321 6.595971 37 1 0 1.619078 4.621717 9.947159 38 1 0 1.191702 5.359525 11.987082 39 1 0 0.562651 6.197428 14.202359 40 1 0 0.636365 10.235962 12.710047 41 1 0 1.268312 9.385563 10.469730 42 1 0 4.668005 8.597176 4.970540 43 1 0 4.998694 6.932074 5.515112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060604 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799156 4.441009 4.571678 0.966543 0.000000 6 N 6.810112 5.668603 5.611168 4.194174 4.765852 7 N 6.490654 5.410727 3.612744 4.005717 4.648599 8 N 5.286448 5.479106 3.704673 2.858753 3.632377 9 N 2.601601 7.617753 4.740274 4.200511 4.263274 10 N 9.340377 14.577884 11.584312 11.709327 11.636444 11 C 7.241155 5.501693 4.854569 4.595955 5.169855 12 C 5.540843 5.628301 4.973954 3.035176 3.737539 13 C 4.252007 5.830472 2.983213 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525935 3.617725 2.362279 2.463943 2.523165 16 C 5.027910 2.346032 3.632017 2.790917 2.478405 17 C 6.311529 1.347095 4.089987 4.177307 3.810504 18 C 7.048928 2.372398 3.624307 5.064249 4.818960 19 C 6.719479 3.629464 2.369356 4.898543 4.852066 20 C 5.545602 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803032 2.867071 2.393048 2.697842 22 C 1.769251 6.642373 4.177080 2.860971 2.989477 23 C 1.680796 8.372741 6.592478 4.418930 4.366419 24 C 2.560246 8.511954 6.059133 4.890757 4.877709 25 C 3.989368 9.735133 7.067090 6.350120 6.313195 26 C 4.673010 10.798774 8.420026 7.290133 7.217891 27 C 6.051738 11.974444 9.437324 8.631267 8.551721 28 C 6.758030 12.190237 9.294655 9.125738 9.065021 29 C 6.313456 11.265792 8.093158 8.402046 8.371043 30 C 5.006629 10.011864 6.888748 7.019509 7.004819 31 C 8.181776 13.498102 10.540472 10.550434 10.482274 32 H 8.287129 5.793906 5.429776 5.613579 6.125568 33 H 4.975807 6.014510 5.567987 2.730963 3.430483 34 H 4.736799 2.554546 4.532843 2.450270 1.971215 35 H 8.040360 2.585040 4.539366 6.106358 5.797708 36 H 3.755778 6.091036 2.197064 3.374685 3.660617 37 H 2.414054 9.141390 7.660414 5.190175 5.092498 38 H 4.382146 10.827339 8.803122 7.130235 7.042005 39 H 6.736114 12.823640 10.462713 9.411526 9.314600 40 H 7.149983 11.630200 8.229020 9.037237 9.019663 41 H 4.964120 9.353741 5.950242 6.595797 6.614308 42 H 4.915190 6.231098 2.319003 3.301506 4.064215 43 H 3.896481 6.723826 3.876968 2.525772 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001854 6.929327 6.025303 0.000000 10 N 15.551492 14.356897 13.522649 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005455 15.516454 12 C 1.320126 2.205802 1.345761 6.786718 14.303342 13 C 3.592297 2.430310 1.440389 4.667902 12.103727 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484953 3.304165 2.947599 4.639551 12.053997 16 C 4.470681 3.855119 3.565054 5.563311 12.892809 17 C 5.183196 4.477011 4.553465 6.595865 13.670340 18 C 5.880347 4.692808 5.039059 6.838398 13.650763 19 C 5.869885 4.233084 4.612014 6.140421 12.897871 20 C 5.192204 3.495025 3.581948 5.041735 12.115827 21 C 5.764429 4.599138 3.765501 2.377520 9.926268 22 C 6.732093 5.833488 4.842467 1.342015 8.896678 23 C 8.440678 7.954812 6.795579 2.303909 7.769467 24 C 8.856837 8.010768 6.990406 1.335829 6.853888 25 C 10.279964 9.321066 8.355239 2.435634 5.383616 26 C 11.269774 10.483319 9.437136 3.713667 4.829004 27 C 12.590086 11.707258 10.705860 4.855387 3.506361 28 C 13.001985 11.894171 11.008783 5.056403 2.591694 29 C 12.161592 10.889692 10.103476 4.214296 3.507998 30 C 10.792319 9.567199 8.752198 2.829929 4.828908 31 C 14.406506 13.246617 12.391545 6.454448 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573978 13.991195 34 H 4.291980 4.220793 3.696798 5.770769 13.118174 35 H 6.711782 5.591355 6.048738 7.763106 14.319489 36 H 6.271079 4.752665 4.175274 2.554825 9.726332 37 H 9.155205 8.850602 7.639322 3.340612 7.706680 38 H 11.112680 10.540554 9.409464 4.073003 5.627613 39 H 13.384492 12.610499 11.561237 5.818395 3.488867 40 H 12.663854 11.238501 10.557817 4.853410 3.490797 41 H 10.203362 8.824320 8.115044 2.468975 5.647608 42 H 4.204853 2.496857 2.051497 4.771775 11.977924 43 H 3.976944 3.229459 2.076827 4.558852 11.818874 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465218 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177893 3.769867 2.560141 1.561567 0.000000 16 C 4.344731 3.973157 3.596000 2.563570 1.398167 17 C 4.845680 4.977284 4.736173 3.831991 2.395750 18 C 5.237583 5.728986 5.113321 4.359612 2.798074 19 C 5.075632 5.575962 4.447022 3.867067 2.435270 20 C 4.529593 4.650723 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825064 5.510213 3.564088 2.565697 3.609128 23 C 8.803733 7.155567 5.615320 4.720235 5.829934 24 C 9.012396 7.591630 5.669793 4.785900 5.750684 25 C 10.377489 9.017225 6.990695 6.156732 7.027690 26 C 11.481327 9.980378 8.107579 7.287123 8.231599 27 C 12.749019 11.304244 9.344418 8.548163 9.429216 28 C 13.017458 11.747231 9.604982 8.834262 9.585814 29 C 12.061753 10.948367 8.689282 7.934581 8.580565 30 C 10.717800 9.578404 7.347683 6.561152 7.249822 31 C 14.391937 13.155528 10.978038 10.229299 10.940322 32 H 1.081787 3.132148 4.452946 5.275242 4.931292 33 H 3.148279 1.080315 2.845309 3.366103 4.164414 34 H 4.495536 3.750859 3.837998 2.795637 2.181880 35 H 6.026130 6.686834 6.188925 5.445016 3.883761 36 H 5.947978 5.246299 2.895055 2.195119 2.667065 37 H 9.627043 7.870229 6.525512 5.665560 6.792381 38 H 11.451096 9.812736 8.150075 7.331376 8.366557 39 H 13.614262 12.086415 10.224025 9.433931 10.358468 40 H 12.455987 11.492174 9.143891 8.431397 8.956569 41 H 10.017172 9.040473 6.715135 5.953655 6.519435 42 H 3.744334 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541374 4.670022 4.969603 4.268685 2.993037 22 C 4.481467 5.647101 6.067364 5.479543 4.284598 23 C 6.415138 7.602576 8.202290 7.778012 6.647913 24 C 6.527372 7.605186 7.972882 7.379811 6.293849 25 C 7.833046 8.820729 9.069380 8.415781 7.410314 26 C 8.945536 9.968954 10.312581 9.731108 8.717386 27 C 10.172315 11.132188 11.385297 10.759648 9.804051 28 C 10.416576 11.275418 11.357655 10.636029 9.763161 29 C 9.485410 10.280711 10.247319 9.451907 8.621119 30 C 8.160713 9.013748 9.047711 8.270402 7.369642 31 C 11.776449 12.586963 12.608391 11.867141 11.047805 32 H 5.000557 5.242005 5.486611 5.394502 5.087177 33 H 4.300765 5.449144 6.348511 6.247008 5.236293 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942038 4.849406 4.837376 3.896540 2.686669 37 H 7.272523 8.466197 9.145172 8.792233 7.676635 38 H 8.983767 10.075612 10.557850 10.066889 9.009484 39 H 11.049128 12.032745 12.347039 11.765531 10.798854 40 H 9.907598 10.605614 10.431869 9.570207 8.831500 41 H 7.503970 8.289197 8.208388 7.354836 6.493233 42 H 4.066159 5.018119 5.097424 4.181101 2.926801 43 H 4.458997 5.692744 6.155121 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019871 4.726648 3.019098 2.506586 1.400873 27 C 7.218995 5.984497 4.403885 3.775190 2.420118 28 C 7.413968 6.329536 5.216949 4.262232 2.791923 29 C 6.472045 5.549031 4.971948 3.755124 2.420680 30 C 5.105846 4.165290 3.797461 2.476987 1.401704 31 C 8.794155 7.743634 6.621196 5.691852 4.221567 32 H 6.597227 7.805571 9.842306 10.005822 11.351613 33 H 4.647157 5.271556 6.603267 7.213121 8.658090 34 H 3.873564 4.588307 6.223348 6.566683 7.935363 35 H 6.005842 7.061420 9.143273 8.881450 9.916294 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943641 38 H 6.202549 4.841415 2.712797 2.746676 2.167458 39 H 8.153570 6.872702 5.057050 4.651566 3.403768 40 H 6.954640 6.192115 5.917922 4.623381 3.405000 41 H 4.477445 3.778545 4.072688 2.667574 2.149547 42 H 2.693318 3.888080 6.087803 5.899801 7.096047 43 H 2.770717 3.486263 5.205676 5.384635 6.699859 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487103 13.738600 13.958706 12.959232 11.629341 33 H 9.506968 10.858676 11.417681 10.729379 9.360748 34 H 8.931451 10.213131 10.598303 9.781509 8.437786 35 H 11.154317 12.181016 12.101155 10.975349 9.830806 36 H 6.252440 7.325323 7.314285 6.223418 4.923620 37 H 2.884831 4.218139 5.266982 5.308231 4.319968 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145392 1.084122 42 H 8.300006 9.451063 9.560133 8.541049 7.253124 43 H 7.708909 8.959650 9.316898 8.507573 7.182079 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836383 4.164470 0.000000 34 H 11.984591 5.223714 3.852472 0.000000 35 H 13.308276 6.126482 7.329377 4.260448 0.000000 36 H 8.632014 6.781999 5.425806 4.510812 5.821532 37 H 6.598417 10.681198 7.211774 6.970741 10.070362 38 H 4.576424 12.486580 9.235712 8.839601 11.427311 39 H 2.672291 14.623013 11.574767 11.020990 13.143224 40 H 2.674147 13.303395 11.360123 10.304216 11.102481 41 H 4.593617 10.882911 8.934965 7.896115 8.979016 42 H 10.883977 4.586868 3.829267 4.541589 6.136185 43 H 10.691760 5.131900 2.758221 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607651 2.210949 0.000000 39 H 8.326279 4.658930 2.450559 0.000000 40 H 6.548055 6.333957 4.960919 4.306063 0.000000 41 H 4.115076 4.805241 4.303163 4.959302 2.478216 42 H 2.668478 7.061654 8.473425 10.384565 8.879172 43 H 3.314865 6.033456 7.671538 9.781944 9.039506 41 42 43 41 H 0.000000 42 H 6.513106 0.000000 43 H 6.669602 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167524 0.0585082 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6472674544 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000071 0.000040 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1697 178. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1951 1834. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000193 0.000000072 0.000000155 2 9 -0.000001548 -0.000000403 0.000000727 3 9 -0.000000520 -0.000000170 -0.000000417 4 8 -0.000000554 -0.000000129 -0.000000006 5 1 -0.000000620 -0.000000169 0.000000280 6 7 -0.000001521 -0.000000516 -0.000000691 7 7 -0.000001206 -0.000000404 -0.000000762 8 7 -0.000001000 -0.000000293 -0.000000709 9 7 0.000000482 0.000000148 0.000000152 10 7 0.000002568 0.000000828 0.000000487 11 6 -0.000001557 -0.000000636 -0.000000792 12 6 -0.000001143 -0.000000427 -0.000000674 13 6 -0.000000508 -0.000000218 -0.000000665 14 6 -0.000000559 -0.000000235 -0.000000215 15 6 -0.000000802 -0.000000198 -0.000000059 16 6 -0.000001022 -0.000000332 0.000000329 17 6 -0.000001230 -0.000000335 0.000000467 18 6 -0.000001288 -0.000000343 0.000000323 19 6 -0.000001000 -0.000000262 -0.000000006 20 6 -0.000000737 -0.000000333 -0.000000138 21 6 -0.000000109 -0.000000013 -0.000000065 22 6 0.000000172 0.000000006 -0.000000032 23 6 0.000000640 0.000000204 0.000000309 24 6 0.000000852 0.000000296 0.000000113 25 6 0.000001133 0.000000364 0.000000254 26 6 0.000001403 0.000000477 0.000000459 27 6 0.000001792 0.000000555 0.000000434 28 6 0.000001877 0.000000625 0.000000426 29 6 0.000001651 0.000000501 0.000000232 30 6 0.000001266 0.000000444 0.000000221 31 6 0.000002285 0.000000731 0.000000457 32 1 -0.000001800 -0.000000627 -0.000000902 33 1 -0.000001018 -0.000000370 -0.000000546 34 1 -0.000001056 -0.000000283 0.000000377 35 1 -0.000001383 -0.000000377 0.000000487 36 1 -0.000000053 -0.000000052 -0.000000226 37 1 0.000000771 0.000000295 0.000000380 38 1 0.000001342 0.000000481 0.000000480 39 1 0.000002000 0.000000665 0.000000569 40 1 0.000001703 0.000000546 0.000000204 41 1 0.000001056 0.000000322 0.000000106 42 1 -0.000000547 -0.000000235 -0.000000788 43 1 -0.000000406 -0.000000199 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002568 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000026 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= -2.36D-11 DEPred=-9.51D-12 R= 2.49D+00 Trust test= 2.49D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.30852457D-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: 0.40821 0.59179 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 0.00000 2.54564 R4 2.59601 0.00000 -0.00000 0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.65761 -0.00000 -0.00000 0.00000 -0.00000 2.65761 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 -0.00000 0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 -0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 -0.00000 0.00000 2.54312 R12 2.72194 -0.00000 -0.00000 0.00000 -0.00000 2.72194 R13 2.53604 0.00000 -0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 -0.00000 0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 -0.00000 -0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 -0.00000 0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 0.00000 2.95093 R22 2.79261 0.00000 -0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 -0.00000 0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 -0.00000 0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 -0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 -0.00000 0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 -0.00000 0.00000 -0.00000 2.04443 R35 2.77891 0.00000 0.00000 -0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 -0.00000 0.00000 2.64884 R38 2.61845 -0.00000 -0.00000 0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 -0.00000 0.00000 -0.00000 2.04926 R40 2.64701 0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 0.00000 0.00000 -0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 -0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 -0.00000 0.00000 -0.00000 2.61635 R45 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R46 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 -0.00000 -0.00000 0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 -0.00000 0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11307 -0.00000 -0.00000 0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 -0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 -0.00000 0.00000 1.95705 A9 2.01031 0.00000 0.00000 -0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 0.00000 2.15149 A11 2.12136 -0.00000 -0.00000 0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 -0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 -0.00000 0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 0.00000 2.14113 A15 1.95345 -0.00000 -0.00000 0.00000 -0.00000 1.95345 A16 1.87898 0.00000 -0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 -0.00000 0.00000 1.90907 A18 1.92257 -0.00000 -0.00000 0.00000 -0.00000 1.92257 A19 1.88522 0.00000 -0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 -0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 -0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 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-0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.295914D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200606 5.357296 7.722657 2 9 0 -0.349916 7.417951 1.469610 3 9 0 2.952301 10.149495 4.814115 4 8 0 2.729741 5.925648 5.047759 5 1 0 1.785130 5.732435 4.980047 6 7 0 5.158138 6.088281 1.631981 7 7 0 4.906018 8.150115 2.525589 8 7 0 4.745843 7.199220 3.471111 9 7 0 1.882675 7.727844 8.746253 10 7 0 -0.105231 9.146648 15.942548 11 6 0 5.151700 7.433664 1.444591 12 6 0 4.894490 5.980069 2.920977 13 6 0 4.414073 7.549001 4.828426 14 6 0 2.914219 7.317102 5.135081 15 6 0 2.014236 8.094531 4.123089 16 6 0 1.193725 7.391112 3.236051 17 6 0 0.433833 8.105582 2.322584 18 6 0 0.417230 9.501104 2.306406 19 6 0 1.256599 10.199062 3.160034 20 6 0 2.045121 9.486322 4.023920 21 6 0 2.562532 7.842268 6.470885 22 6 0 2.206053 7.121808 7.593365 23 6 0 1.769413 5.504773 9.340495 24 6 0 1.643082 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070103 6.427766 12.128686 27 6 0 0.716149 6.893109 13.384919 28 6 0 0.558537 8.268833 13.596118 29 6 0 0.758854 9.171484 12.542726 30 6 0 1.112058 8.695795 11.291387 31 6 0 0.192530 8.752923 14.890560 32 1 0 5.339634 7.900383 0.486929 33 1 0 4.803691 5.067492 3.491976 34 1 0 1.168352 6.308364 3.198594 35 1 0 -0.298580 9.996205 1.649607 36 1 0 2.576517 8.920320 6.595971 37 1 0 1.619100 4.621715 9.947163 38 1 0 1.191612 5.359519 11.987062 39 1 0 0.562558 6.197426 14.202336 40 1 0 0.636448 10.235970 12.710063 41 1 0 1.268400 9.385568 10.469749 42 1 0 4.668003 8.597186 4.970536 43 1 0 4.998703 6.932085 5.515106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060600 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441009 4.571678 0.966543 0.000000 6 N 6.810116 5.668602 5.611164 4.194175 4.765853 7 N 6.490656 5.410731 3.612740 4.005719 4.648600 8 N 5.286451 5.479107 3.704669 2.858754 3.632378 9 N 2.601601 7.617745 4.740274 4.200511 4.263272 10 N 9.340379 14.577867 11.584309 11.709327 11.636440 11 C 7.241158 5.501696 4.854564 4.595956 5.169856 12 C 5.540847 5.628300 4.973950 3.035177 3.737540 13 C 4.252009 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617725 2.362279 2.463943 2.523165 16 C 5.027907 2.346032 3.632018 2.790917 2.478405 17 C 6.311526 1.347095 4.089987 4.177306 3.810504 18 C 7.048926 2.372398 3.624307 5.064249 4.818960 19 C 6.719477 3.629464 2.369356 4.898543 4.852067 20 C 5.545601 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803030 2.867072 2.393048 2.697841 22 C 1.769251 6.642368 4.177081 2.860971 2.989476 23 C 1.680796 8.372732 6.592479 4.418930 4.366415 24 C 2.560246 8.511944 6.059133 4.890757 4.877706 25 C 3.989369 9.735121 7.067090 6.350120 6.313191 26 C 4.673011 10.798742 8.420029 7.290133 7.217880 27 C 6.051739 11.974413 9.437325 8.631267 8.551711 28 C 6.758031 12.190222 9.294653 9.125738 9.065017 29 C 6.313457 11.265796 8.093154 8.402046 8.371046 30 C 5.006630 10.011871 6.888744 7.019509 7.004823 31 C 8.181777 13.498086 10.540469 10.550434 10.482271 32 H 8.287132 5.793909 5.429770 5.613581 6.125570 33 H 4.975812 6.014507 5.567985 2.730963 3.430483 34 H 4.736795 2.554546 4.532843 2.450270 1.971214 35 H 8.040358 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091035 2.197065 3.374685 3.660617 37 H 2.414053 9.141382 7.660414 5.190175 5.092495 38 H 4.382148 10.827292 8.803128 7.130236 7.041988 39 H 6.736116 12.823596 10.462715 9.411526 9.314586 40 H 7.149983 11.630216 8.229012 9.037237 9.019670 41 H 4.964121 9.353768 5.950235 6.595797 6.614319 42 H 4.915191 6.231099 2.319001 3.301506 4.064215 43 H 3.896485 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025305 0.000000 10 N 15.551495 14.356897 13.522652 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786721 14.303347 13 C 3.592297 2.430310 1.440389 4.667904 12.103731 14 C 4.337844 3.386832 2.477406 3.778009 11.369505 15 C 4.484951 3.304165 2.947598 4.639549 12.053991 16 C 4.470680 3.855122 3.565055 5.563306 12.892799 17 C 5.183194 4.477012 4.553465 6.595859 13.670326 18 C 5.880342 4.692807 5.039058 6.838393 13.650749 19 C 5.869879 4.233081 4.612011 6.140418 12.897860 20 C 5.192199 3.495022 3.581945 5.041733 12.115820 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732094 5.833489 4.842469 1.342015 8.896677 23 C 8.440683 7.954815 6.795583 2.303909 7.769469 24 C 8.856841 8.010770 6.990410 1.335829 6.853888 25 C 10.279968 9.321068 8.355243 2.435634 5.383617 26 C 11.269787 10.483330 9.437150 3.713668 4.829004 27 C 12.590099 11.707269 10.705874 4.855388 3.506361 28 C 13.001989 11.894172 11.008786 5.056402 2.591694 29 C 12.161587 10.889684 10.103469 4.214294 3.507998 30 C 10.792313 9.567190 8.752191 2.829927 4.828908 31 C 14.406510 13.246618 12.391548 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573982 13.991203 34 H 4.291982 4.220797 3.696800 5.770763 13.118164 35 H 6.711777 5.591354 6.048736 7.763101 14.319473 36 H 6.271077 4.752663 4.175273 2.554824 9.726330 37 H 9.155209 8.850604 7.639326 3.340612 7.706684 38 H 11.112702 10.540575 9.409489 4.073006 5.627612 39 H 13.384510 12.610515 11.561257 5.818396 3.488867 40 H 12.663843 11.238485 10.557803 4.853407 3.490797 41 H 10.203348 8.824301 8.115026 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771776 11.977926 43 H 3.976944 3.229458 2.076828 4.558857 11.818883 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344732 3.973156 3.596001 2.563570 1.398167 17 C 4.845680 4.977282 4.736173 3.831991 2.395749 18 C 5.237580 5.728983 5.113320 4.359612 2.798074 19 C 5.075627 5.575957 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492365 1.477787 2.424131 22 C 6.825065 5.510215 3.564090 2.565697 3.609127 23 C 8.803736 7.155572 5.615324 4.720236 5.829932 24 C 9.012398 7.591635 5.669797 4.785901 5.750681 25 C 10.377491 9.017230 6.990699 6.156732 7.027686 26 C 11.481339 9.980394 8.107595 7.287125 8.231590 27 C 12.749029 11.304258 9.344433 8.548164 9.429207 28 C 13.017460 11.747236 9.604986 8.834262 9.585808 29 C 12.061745 10.948363 8.689275 7.934578 8.580565 30 C 10.717792 9.578398 7.347674 6.561149 7.249823 31 C 14.391938 13.155533 10.978042 10.229298 10.940316 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495540 3.750860 3.837999 2.795637 2.181880 35 H 6.026126 6.686830 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627047 7.870234 6.525515 5.665560 6.792379 38 H 11.451116 9.812761 8.150102 7.331381 8.366545 39 H 13.614278 12.086436 10.224046 9.433933 10.358455 40 H 12.455973 11.492163 9.143875 8.431392 8.956572 41 H 10.017156 9.040459 6.715114 5.953650 6.519443 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670021 4.969602 4.268685 2.993037 22 C 4.481464 5.647097 6.067361 5.479542 4.284597 23 C 6.415133 7.602569 8.202285 7.778009 6.647911 24 C 6.527365 7.605178 7.972875 7.379807 6.293847 25 C 7.833038 8.820720 9.069371 8.415775 7.410310 26 C 8.945517 9.968929 10.312557 9.731093 8.717377 27 C 10.172296 11.132163 11.385273 10.759632 9.804042 28 C 10.416566 11.275406 11.357643 10.636020 9.763155 29 C 9.485412 10.280714 10.247322 9.451908 8.621118 30 C 8.160717 9.013755 9.047718 8.270405 7.369642 31 C 11.776439 12.586950 12.608378 11.867131 11.047798 32 H 5.000559 5.242005 5.486608 5.394497 5.087172 33 H 4.300763 5.449140 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686669 37 H 7.272518 8.466191 9.145167 8.792230 7.676634 38 H 8.983739 10.075576 10.557817 10.066868 9.009474 39 H 11.049102 12.032711 12.347006 11.765509 10.798842 40 H 9.907607 10.605627 10.431882 9.570214 8.831501 41 H 7.503986 8.289219 8.208410 7.354851 6.493239 42 H 4.066160 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221567 32 H 6.597227 7.805571 9.842309 10.005824 11.351614 33 H 4.647157 5.271559 6.603274 7.213127 8.658097 34 H 3.873563 4.588303 6.223342 6.566676 7.935355 35 H 6.005842 7.061417 9.143267 8.881443 9.916284 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202554 4.841418 2.712798 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477439 3.778543 4.072690 2.667574 2.149547 42 H 2.693317 3.888081 6.087806 5.899804 7.096050 43 H 2.770718 3.486267 5.205683 5.384643 6.699867 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487113 13.738609 13.958706 12.959224 11.629333 33 H 9.506986 10.858692 11.417688 10.729377 9.360745 34 H 8.931431 10.213111 10.598294 9.781511 8.437790 35 H 11.154289 12.180987 12.101141 10.975353 9.830814 36 H 6.252443 7.325324 7.314283 6.223413 4.923615 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300023 9.451078 9.560136 8.541038 7.253112 43 H 7.708935 8.959674 9.316906 8.507566 7.182069 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836391 4.164470 0.000000 34 H 11.984581 5.223719 3.852470 0.000000 35 H 13.308260 6.126479 7.329373 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821532 37 H 6.598421 10.681201 7.211780 6.970735 10.070356 38 H 4.576424 12.486598 9.235739 8.839572 11.427271 39 H 2.672291 14.623027 11.574790 11.020964 13.143185 40 H 2.674147 13.303380 11.360115 10.304225 11.102498 41 H 4.593617 10.882895 8.934952 7.896131 8.979043 42 H 10.883979 4.586868 3.829267 4.541590 6.136186 43 H 10.691768 5.131900 2.758222 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607657 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548047 6.333962 4.960918 4.306063 0.000000 41 H 4.115067 4.805245 4.303163 4.959302 2.478216 42 H 2.668477 7.061656 8.473454 10.384588 8.879151 43 H 3.314865 6.033461 7.671579 9.781977 9.039488 41 42 43 41 H 0.000000 42 H 6.513078 0.000000 43 H 6.669575 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474183099 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000042 -0.000024 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 550. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 2988 859. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000172 0.000000064 0.000000174 2 9 -0.000001529 -0.000000401 0.000000720 3 9 -0.000000538 -0.000000213 -0.000000453 4 8 -0.000000565 -0.000000175 -0.000000018 5 1 -0.000000586 -0.000000153 0.000000266 6 7 -0.000001520 -0.000000541 -0.000000697 7 7 -0.000001214 -0.000000431 -0.000000828 8 7 -0.000000974 -0.000000378 -0.000000693 9 7 0.000000517 0.000000160 0.000000081 10 7 0.000002574 0.000000832 0.000000505 11 6 -0.000001538 -0.000000533 -0.000000822 12 6 -0.000001159 -0.000000420 -0.000000633 13 6 -0.000000588 -0.000000233 -0.000000617 14 6 -0.000000501 -0.000000187 -0.000000184 15 6 -0.000000767 -0.000000212 -0.000000001 16 6 -0.000001043 -0.000000295 0.000000281 17 6 -0.000001277 -0.000000363 0.000000439 18 6 -0.000001241 -0.000000342 0.000000325 19 6 -0.000000968 -0.000000316 0.000000051 20 6 -0.000000752 -0.000000219 -0.000000126 21 6 -0.000000116 -0.000000045 -0.000000135 22 6 0.000000181 0.000000060 0.000000021 23 6 0.000000624 0.000000227 0.000000299 24 6 0.000000770 0.000000256 0.000000216 25 6 0.000001161 0.000000374 0.000000273 26 6 0.000001442 0.000000481 0.000000391 27 6 0.000001808 0.000000573 0.000000460 28 6 0.000001896 0.000000619 0.000000376 29 6 0.000001617 0.000000527 0.000000244 30 6 0.000001252 0.000000391 0.000000201 31 6 0.000002260 0.000000743 0.000000479 32 1 -0.000001793 -0.000000631 -0.000000919 33 1 -0.000001023 -0.000000354 -0.000000528 34 1 -0.000001073 -0.000000295 0.000000389 35 1 -0.000001418 -0.000000386 0.000000480 36 1 -0.000000054 -0.000000036 -0.000000230 37 1 0.000000777 0.000000276 0.000000404 38 1 0.000001371 0.000000463 0.000000467 39 1 0.000002013 0.000000664 0.000000575 40 1 0.000001690 0.000000536 0.000000203 41 1 0.000001040 0.000000329 0.000000097 42 1 -0.000000518 -0.000000228 -0.000000790 43 1 -0.000000409 -0.000000191 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002574 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000008 Search for a local minimum. Step number 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= -5.46D-12 DEPred=-1.30D-11 R= 4.21D-01 Trust test= 4.21D-01 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.27716359D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.75624 0.24376 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 -0.00000 0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 -0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 0.00000 2.59601 R5 1.82650 -0.00000 -0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 -0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 -0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 0.00000 2.06483 R21 2.95093 0.00000 -0.00000 0.00000 -0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 -0.00000 0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 -0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 -0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 -0.00000 0.00000 -0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 -0.00000 0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 -0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 -0.00000 0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 -0.00000 0.00000 2.61845 R39 2.04926 -0.00000 0.00000 -0.00000 0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 -0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 -0.00000 0.00000 -0.00000 0.00000 2.61635 R45 2.04939 0.00000 -0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 A1 1.55442 -0.00000 -0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 -0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 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0.00000 0.07026 D59 3.13785 -0.00000 -0.00000 0.00000 0.00000 3.13785 D60 -0.05385 0.00000 -0.00000 0.00000 0.00000 -0.05385 D61 0.05274 0.00000 -0.00000 0.00000 -0.00000 0.05274 D62 -3.13896 0.00000 -0.00000 0.00000 0.00000 -3.13896 D63 -3.10807 0.00000 0.00000 -0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 -0.00000 0.00000 -0.00000 -0.00000 0.08437 D66 -3.00578 -0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 0.00000 -0.00000 0.00000 0.00000 3.05114 D69 3.06302 -0.00000 -0.00000 0.00000 0.00000 3.06302 D70 -0.04059 0.00000 -0.00000 0.00000 0.00000 -0.04059 D71 0.08270 0.00000 -0.00000 -0.00000 -0.00000 0.08270 D72 -3.11815 0.00000 -0.00000 -0.00000 -0.00000 -3.11815 D73 -3.06582 0.00000 -0.00000 0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 -0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.113724D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200602 5.357296 7.722657 2 9 0 -0.349913 7.417956 1.469604 3 9 0 2.952302 10.149495 4.814116 4 8 0 2.729737 5.925648 5.047759 5 1 0 1.785126 5.732437 4.980046 6 7 0 5.158138 6.088278 1.631983 7 7 0 4.906020 8.150112 2.525590 8 7 0 4.745842 7.199218 3.471113 9 7 0 1.882673 7.727845 8.746253 10 7 0 -0.105227 9.146647 15.942550 11 6 0 5.151702 7.433660 1.444594 12 6 0 4.894488 5.980066 2.920980 13 6 0 4.414071 7.548999 4.828427 14 6 0 2.914216 7.317103 5.135081 15 6 0 2.014236 8.094532 4.123088 16 6 0 1.193726 7.391115 3.236048 17 6 0 0.433835 8.105586 2.322580 18 6 0 0.417234 9.501108 2.306403 19 6 0 1.256603 10.199065 3.160033 20 6 0 2.045123 9.486324 4.023919 21 6 0 2.562530 7.842268 6.470885 22 6 0 2.206050 7.121808 7.593365 23 6 0 1.769410 5.504773 9.340495 24 6 0 1.643080 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070116 6.427766 12.128689 27 6 0 0.716163 6.893109 13.384923 28 6 0 0.558539 8.268832 13.596120 29 6 0 0.758843 9.171482 12.542724 30 6 0 1.112046 8.695794 11.291385 31 6 0 0.192533 8.752921 14.890562 32 1 0 5.339637 7.900379 0.486931 33 1 0 4.803688 5.067489 3.491978 34 1 0 1.168352 6.308367 3.198591 35 1 0 -0.298573 9.996211 1.649602 36 1 0 2.576516 8.920320 6.595971 37 1 0 1.619096 4.621716 9.947162 38 1 0 1.191635 5.359520 11.987068 39 1 0 0.562582 6.197426 14.202342 40 1 0 0.636427 10.235967 12.710059 41 1 0 1.268378 9.385567 10.469744 42 1 0 4.668003 8.597183 4.970538 43 1 0 4.998700 6.932082 5.515108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060602 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441010 4.571678 0.966543 0.000000 6 N 6.810114 5.668601 5.611165 4.194175 4.765854 7 N 6.490655 5.410729 3.612741 4.005719 4.648601 8 N 5.286449 5.479106 3.704670 2.858754 3.632378 9 N 2.601601 7.617749 4.740274 4.200511 4.263272 10 N 9.340379 14.577873 11.584310 11.709327 11.636441 11 C 7.241157 5.501694 4.854565 4.595956 5.169857 12 C 5.540845 5.628300 4.973951 3.035177 3.737540 13 C 4.252008 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525935 3.617725 2.362279 2.463943 2.523165 16 C 5.027909 2.346032 3.632018 2.790917 2.478406 17 C 6.311528 1.347095 4.089987 4.177306 3.810505 18 C 7.048928 2.372398 3.624307 5.064249 4.818961 19 C 6.719479 3.629464 2.369356 4.898543 4.852067 20 C 5.545602 4.066800 1.373748 3.767672 3.882454 21 C 2.805888 5.803031 2.867072 2.393048 2.697841 22 C 1.769251 6.642371 4.177081 2.860971 2.989476 23 C 1.680796 8.372736 6.592479 4.418930 4.366416 24 C 2.560246 8.511948 6.059133 4.890757 4.877706 25 C 3.989369 9.735126 7.067090 6.350120 6.313192 26 C 4.673011 10.798752 8.420028 7.290133 7.217882 27 C 6.051739 11.974423 9.437325 8.631267 8.551713 28 C 6.758031 12.190227 9.294653 9.125737 9.065018 29 C 6.313457 11.265797 8.093155 8.402046 8.371045 30 C 5.006630 10.011871 6.888745 7.019509 7.004822 31 C 8.181777 13.498092 10.540470 10.550434 10.482271 32 H 8.287130 5.793907 5.429772 5.613581 6.125570 33 H 4.975810 6.014507 5.567985 2.730963 3.430483 34 H 4.736797 2.554547 4.532843 2.450269 1.971215 35 H 8.040360 2.585040 4.539365 6.106358 5.797709 36 H 3.755778 6.091036 2.197065 3.374685 3.660617 37 H 2.414053 9.141386 7.660414 5.190175 5.092495 38 H 4.382148 10.827306 8.803127 7.130236 7.041992 39 H 6.736115 12.823609 10.462715 9.411526 9.314589 40 H 7.149983 11.630214 8.229014 9.037237 9.019668 41 H 4.964121 9.353762 5.950236 6.595797 6.614316 42 H 4.915190 6.231099 2.319002 3.301506 4.064215 43 H 3.896483 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001855 6.929328 6.025304 0.000000 10 N 15.551494 14.356897 13.522651 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205803 1.345761 6.786720 14.303345 13 C 3.592297 2.430310 1.440389 4.667903 12.103729 14 C 4.337844 3.386832 2.477406 3.778010 11.369506 15 C 4.484951 3.304165 2.947598 4.639550 12.053993 16 C 4.470679 3.855120 3.565054 5.563308 12.892802 17 C 5.183193 4.477011 4.553464 6.595862 13.670332 18 C 5.880342 4.692806 5.039057 6.838395 13.650755 19 C 5.869879 4.233081 4.612011 6.140420 12.897865 20 C 5.192200 3.495023 3.581946 5.041734 12.115822 21 C 5.764428 4.599137 3.765501 2.377520 9.926267 22 C 6.732093 5.833488 4.842468 1.342015 8.896677 23 C 8.440681 7.954813 6.795581 2.303909 7.769469 24 C 8.856839 8.010769 6.990409 1.335829 6.853888 25 C 10.279967 9.321067 8.355242 2.435634 5.383617 26 C 11.269784 10.483327 9.437146 3.713668 4.829004 27 C 12.590095 11.707266 10.705870 4.855388 3.506361 28 C 13.001988 11.894171 11.008785 5.056402 2.591694 29 C 12.161588 10.889685 10.103471 4.214294 3.507998 30 C 10.792314 9.567192 8.752192 2.829927 4.828908 31 C 14.406508 13.246617 12.391547 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433985 33 H 2.151099 3.232173 2.132615 6.573980 13.991201 34 H 4.291980 4.220796 3.696799 5.770765 13.118168 35 H 6.711777 5.591353 6.048736 7.763104 14.319480 36 H 6.271078 4.752664 4.175274 2.554825 9.726330 37 H 9.155208 8.850603 7.639324 3.340612 7.706683 38 H 11.112696 10.540570 9.409482 4.073005 5.627612 39 H 13.384505 12.610510 11.561251 5.818396 3.488867 40 H 12.663845 11.238488 10.557806 4.853408 3.490797 41 H 10.203351 8.824305 8.115030 2.468972 5.647608 42 H 4.204853 2.496856 2.051497 4.771775 11.977925 43 H 3.976944 3.229458 2.076828 4.558855 11.818880 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769865 2.560141 1.561567 0.000000 16 C 4.344731 3.973155 3.596001 2.563569 1.398167 17 C 4.845679 4.977282 4.736173 3.831991 2.395750 18 C 5.237579 5.728982 5.113320 4.359612 2.798074 19 C 5.075627 5.575958 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825064 5.510214 3.564089 2.565697 3.609128 23 C 8.803735 7.155570 5.615322 4.720235 5.829933 24 C 9.012397 7.591633 5.669795 4.785900 5.750683 25 C 10.377490 9.017228 6.990697 6.156732 7.027688 26 C 11.481335 9.980389 8.107591 7.287125 8.231593 27 C 12.749026 11.304254 9.344428 8.548164 9.429210 28 C 13.017459 11.747234 9.604984 8.834262 9.585810 29 C 12.061747 10.948364 8.689276 7.934579 8.580566 30 C 10.717794 9.578399 7.347675 6.561150 7.249824 31 C 14.391938 13.155532 10.978041 10.229299 10.940319 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495538 3.750859 3.837998 2.795637 2.181880 35 H 6.026126 6.686830 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627045 7.870232 6.525513 5.665560 6.792380 38 H 11.451111 9.812754 8.150095 7.331380 8.366548 39 H 13.614273 12.086430 10.224040 9.433933 10.358459 40 H 12.455976 11.492165 9.143879 8.431393 8.956572 41 H 10.017159 9.040462 6.715119 5.953651 6.519441 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541374 4.670022 4.969603 4.268686 2.993037 22 C 4.481465 5.647099 6.067363 5.479543 4.284597 23 C 6.415135 7.602572 8.202288 7.778011 6.647913 24 C 6.527368 7.605181 7.972879 7.379810 6.293848 25 C 7.833041 8.820724 9.069376 8.415778 7.410312 26 C 8.945523 9.968937 10.312565 9.731098 8.717380 27 C 10.172302 11.132171 11.385281 10.759638 9.804045 28 C 10.416570 11.275411 11.357648 10.636024 9.763158 29 C 9.485412 10.280715 10.247323 9.451910 8.621119 30 C 8.160717 9.013755 9.047718 8.270406 7.369643 31 C 11.776442 12.586955 12.608384 11.867135 11.047801 32 H 5.000557 5.242004 5.486607 5.394497 5.087173 33 H 4.300763 5.449140 6.348507 6.247005 5.236291 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686669 37 H 7.272521 8.466194 9.145170 8.792232 7.676635 38 H 8.983747 10.075587 10.557827 10.066874 9.009478 39 H 11.049110 12.032722 12.347016 11.765516 10.798846 40 H 9.907606 10.605625 10.431880 9.570214 8.831502 41 H 7.503983 8.289215 8.208406 7.354849 6.493239 42 H 4.066160 5.018119 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470535 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971949 3.755124 2.420680 30 C 5.105843 4.165289 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221567 32 H 6.597227 7.805571 9.842308 10.005823 11.351613 33 H 4.647157 5.271557 6.603272 7.213125 8.658095 34 H 3.873563 4.588305 6.223345 6.566679 7.935358 35 H 6.005842 7.061419 9.143270 8.881447 9.916289 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240861 2.943643 38 H 6.202553 4.841417 2.712798 2.746677 2.167458 39 H 8.153572 6.872703 5.057051 4.651567 3.403768 40 H 6.954636 6.192113 5.917923 4.623381 3.405000 41 H 4.477441 3.778543 4.072689 2.667574 2.149547 42 H 2.693317 3.888080 6.087805 5.899803 7.096049 43 H 2.770717 3.486265 5.205680 5.384640 6.699864 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487111 13.738606 13.958706 12.959225 11.629335 33 H 9.506981 10.858688 11.417686 10.729377 9.360745 34 H 8.931437 10.213117 10.598297 9.781511 8.437790 35 H 11.154299 12.180997 12.101147 10.975355 9.830814 36 H 6.252442 7.325324 7.314284 6.223414 4.923616 37 H 2.884833 4.218141 5.266985 5.308235 4.319971 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300018 9.451074 9.560135 8.541040 7.253114 43 H 7.708928 8.959667 9.316903 8.507567 7.182070 31 32 33 34 35 31 C 0.000000 32 H 15.319402 0.000000 33 H 12.836388 4.164470 0.000000 34 H 11.984584 5.223717 3.852470 0.000000 35 H 13.308267 6.126478 7.329373 4.260449 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821533 37 H 6.598420 10.681200 7.211777 6.970737 10.070360 38 H 4.576424 12.486593 9.235732 8.839580 11.427284 39 H 2.672291 14.623023 11.574784 11.020971 13.143197 40 H 2.674147 13.303384 11.360116 10.304223 11.102496 41 H 4.593617 10.882899 8.934955 7.896128 8.979038 42 H 10.883978 4.586868 3.829267 4.541589 6.136185 43 H 10.691765 5.131900 2.758222 4.519606 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607655 2.210948 0.000000 39 H 8.326281 4.658932 2.450558 0.000000 40 H 6.548049 6.333961 4.960918 4.306063 0.000000 41 H 4.115069 4.805244 4.303163 4.959302 2.478216 42 H 2.668477 7.061655 8.473446 10.384581 8.879156 43 H 3.314865 6.033459 7.671568 9.781968 9.039492 41 42 43 41 H 0.000000 42 H 6.513085 0.000000 43 H 6.669581 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167523 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473817346 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3443. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3277 3179. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1001. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2490 1755. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 2 cycles NFock= 2 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 0.000000209 0.000000057 0.000000039 2 9 -0.000001528 -0.000000385 0.000000740 3 9 -0.000000596 -0.000000289 -0.000000522 4 8 -0.000000544 -0.000000179 -0.000000018 5 1 -0.000000601 -0.000000144 0.000000277 6 7 -0.000001528 -0.000000554 -0.000000677 7 7 -0.000001215 -0.000000403 -0.000000853 8 7 -0.000000964 -0.000000397 -0.000000689 9 7 0.000000510 0.000000322 0.000000064 10 7 0.000002560 0.000000850 0.000000547 11 6 -0.000001540 -0.000000521 -0.000000816 12 6 -0.000001154 -0.000000438 -0.000000651 13 6 -0.000000600 -0.000000234 -0.000000609 14 6 -0.000000451 -0.000000243 -0.000000269 15 6 -0.000000829 -0.000000010 -0.000000058 16 6 -0.000001069 -0.000000343 0.000000278 17 6 -0.000001244 -0.000000282 0.000000425 18 6 -0.000001074 0.000000000 0.000000485 19 6 -0.000000961 -0.000001123 0.000000080 20 6 -0.000000841 0.000000157 -0.000000223 21 6 -0.000000071 0.000000023 -0.000000245 22 6 0.000000167 -0.000000038 0.000000041 23 6 0.000000596 0.000000211 0.000000416 24 6 0.000000740 0.000000145 0.000000338 25 6 0.000001158 0.000000391 0.000000280 26 6 0.000001423 0.000000470 0.000000430 27 6 0.000001779 0.000000656 0.000000479 28 6 0.000001878 0.000000662 0.000000435 29 6 0.000001615 0.000000474 0.000000329 30 6 0.000001255 0.000000426 0.000000235 31 6 0.000002316 0.000000667 0.000000287 32 1 -0.000001795 -0.000000632 -0.000000920 33 1 -0.000001022 -0.000000346 -0.000000529 34 1 -0.000001071 -0.000000310 0.000000387 35 1 -0.000001423 -0.000000423 0.000000495 36 1 -0.000000057 0.000000017 -0.000000218 37 1 0.000000767 0.000000222 0.000000441 38 1 0.000001354 0.000000440 0.000000452 39 1 0.000001996 0.000000661 0.000000553 40 1 0.000001715 0.000000519 0.000000192 41 1 0.000001065 0.000000338 0.000000083 42 1 -0.000000522 -0.000000215 -0.000000784 43 1 -0.000000406 -0.000000200 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002560 RMS 0.000000797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000483 RMS 0.000000063 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 DE= 6.37D-12 DEPred=-1.11D-12 R=-5.72D+00 Trust test=-5.72D+00 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.58746617D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17625 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95094 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 -0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 -0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93411 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 -0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 0.00000 0.00000 -0.00000 -0.00000 2.07060 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08491 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15435 A43 2.22801 -0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 -0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 -0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 -0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 -0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 -0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 -0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00001 0.00001 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00001 0.00001 3.13752 D5 -2.86446 -0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 -0.00000 -0.00000 1.31339 D8 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D9 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00502 0.00000 0.00000 -0.00000 -0.00000 -0.00502 D11 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10797 0.00000 0.00000 0.00000 0.00000 -3.10797 D14 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D15 -3.13258 -0.00000 0.00000 -0.00000 -0.00000 -3.13258 D16 0.00642 -0.00000 0.00000 -0.00000 -0.00000 0.00642 D17 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 D18 3.10576 -0.00000 0.00000 -0.00000 -0.00000 3.10576 D19 -0.03724 -0.00000 0.00000 -0.00000 -0.00000 -0.03724 D20 1.78166 -0.00000 0.00000 0.00000 0.00000 1.78166 D21 -0.33354 -0.00000 0.00000 0.00000 0.00000 -0.33354 D22 -2.41290 -0.00000 0.00000 -0.00000 -0.00000 -2.41290 D23 -1.31351 -0.00000 0.00000 0.00000 0.00000 -1.31351 D24 2.85448 0.00000 0.00000 0.00000 0.00000 2.85448 D25 0.77512 -0.00000 0.00000 0.00000 0.00000 0.77512 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 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0.05896 D82 -3.08172 -0.00000 0.00000 -0.00010 -0.00010 -3.08182 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00001 -0.00001 0.00724 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13516 D87 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00001 0.00001 3.13673 D94 -0.00361 0.00000 0.00000 0.00001 0.00001 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000412 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-1.880839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200645 5.357293 7.722666 2 9 0 -0.349944 7.417909 1.469651 3 9 0 2.952292 10.149494 4.814107 4 8 0 2.729775 5.925644 5.047764 5 1 0 1.785166 5.732420 4.980060 6 7 0 5.158139 6.088310 1.631961 7 7 0 4.906005 8.150139 2.525574 8 7 0 4.745849 7.199241 3.471097 9 7 0 1.882691 7.727840 8.746255 10 7 0 -0.105264 9.146663 15.942531 11 6 0 5.151684 7.433692 1.444574 12 6 0 4.894503 5.980093 2.920960 13 6 0 4.414087 7.549017 4.828415 14 6 0 2.914238 7.317101 5.135083 15 6 0 2.014236 8.094518 4.123099 16 6 0 1.193720 7.391090 3.236073 17 6 0 0.433811 8.105550 2.322613 18 6 0 0.417195 9.501072 2.306431 19 6 0 1.256569 10.199038 3.160046 20 6 0 2.045108 9.486310 4.023925 21 6 0 2.562553 7.842265 6.470888 22 6 0 2.206078 7.121804 7.593369 23 6 0 1.769442 5.504769 9.340501 24 6 0 1.643096 6.851456 9.725533 25 6 0 1.270723 7.321066 11.068396 26 6 0 1.070002 6.427761 12.128662 27 6 0 0.716038 6.893108 13.384891 28 6 0 0.558522 8.268840 13.596109 29 6 0 0.758943 9.171495 12.542740 30 6 0 1.112155 8.695802 11.291405 31 6 0 0.192505 8.752934 14.890547 32 1 0 5.339604 7.900415 0.486910 33 1 0 4.803720 5.067514 3.491958 34 1 0 1.168356 6.308342 3.198619 35 1 0 -0.298627 9.996165 1.649640 36 1 0 2.576531 8.920317 6.595973 37 1 0 1.619140 4.621710 9.947170 38 1 0 1.191428 5.359507 11.987022 39 1 0 0.562364 6.197421 14.202289 40 1 0 0.636610 10.235987 12.710091 41 1 0 1.268577 9.385578 10.469784 42 1 0 4.668007 8.597204 4.970524 43 1 0 4.998730 6.932106 5.515089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060584 0.000000 3 F 5.655959 5.436147 0.000000 4 O 2.785337 4.951204 4.236156 0.000000 5 H 2.799148 4.441007 4.571680 0.966543 0.000000 6 N 6.810128 5.668611 5.611152 4.194177 4.765855 7 N 6.490664 5.410742 3.612727 4.005720 4.648602 8 N 5.286461 5.479115 3.704661 2.858755 3.632379 9 N 2.601600 7.617721 4.740279 4.200511 4.263265 10 N 9.340381 14.577816 11.584306 11.709327 11.636431 11 C 7.241167 5.501707 4.854550 4.595958 5.169858 12 C 5.540860 5.628307 4.973942 3.035178 3.737541 13 C 4.252019 5.830478 2.983208 2.349544 3.199100 14 C 3.323499 4.909219 2.850776 1.406344 1.951934 15 C 4.525929 3.617725 2.362279 2.463944 2.523165 16 C 5.027896 2.346032 3.632018 2.790917 2.478403 17 C 6.311513 1.347095 4.089987 4.177307 3.810503 18 C 7.048915 2.372397 3.624307 5.064249 4.818960 19 C 6.719470 3.629462 2.369355 4.898542 4.852066 20 C 5.545598 4.066801 1.373747 3.767673 3.882454 21 C 2.805889 5.803024 2.867076 2.393048 2.697840 22 C 1.769250 6.642353 4.177085 2.860972 2.989471 23 C 1.680797 8.372705 6.592484 4.418933 4.366408 24 C 2.560247 8.511914 6.059138 4.890759 4.877698 25 C 3.989370 9.735083 7.067093 6.350122 6.313183 26 C 4.673014 10.798664 8.420037 7.290136 7.217857 27 C 6.051742 11.974334 9.437331 8.631269 8.551690 28 C 6.758033 12.190176 9.294652 9.125739 9.065009 29 C 6.313458 11.265789 8.093147 8.402047 8.371051 30 C 5.006631 10.011873 6.888738 7.019510 7.004830 31 C 8.181780 13.498036 10.540467 10.550435 10.482262 32 H 8.287140 5.793923 5.429755 5.613583 6.125571 33 H 4.975827 6.014511 5.567979 2.730965 3.430484 34 H 4.736783 2.554546 4.532844 2.450270 1.971211 35 H 8.040345 2.585040 4.539365 6.106359 5.797708 36 H 3.755778 6.091031 2.197070 3.374686 3.660617 37 H 2.414052 9.141354 7.660419 5.190176 5.092487 38 H 4.382152 10.827185 8.803143 7.130240 7.041953 39 H 6.736119 12.823493 10.462724 9.411528 9.314557 40 H 7.149984 11.630235 8.229000 9.037237 9.019683 41 H 4.964121 9.353808 5.950223 6.595798 6.614340 42 H 4.915198 6.231105 2.318997 3.301505 4.064215 43 H 3.896499 6.723830 3.876966 2.525770 3.471670 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001862 6.929331 6.025312 0.000000 10 N 15.551506 14.356901 13.522662 7.599435 0.000000 11 C 1.358385 1.319931 2.080016 8.005460 15.516460 12 C 1.320126 2.205803 1.345761 6.786729 14.303361 13 C 3.592297 2.430310 1.440389 4.667913 12.103742 14 C 4.337843 3.386831 2.477406 3.778010 11.369504 15 C 4.484949 3.304165 2.947598 4.639540 12.053973 16 C 4.470685 3.855129 3.565061 5.563289 12.892768 17 C 5.183197 4.477019 4.553469 6.595839 13.670285 18 C 5.880340 4.692809 5.039059 6.838374 13.650707 19 C 5.869870 4.233075 4.612007 6.140405 12.897829 20 C 5.192192 3.495016 3.581941 5.041726 12.115801 21 C 5.764429 4.599136 3.765502 2.377520 9.926264 22 C 6.732100 5.833492 4.842475 1.342015 8.896676 23 C 8.440698 7.954825 6.795597 2.303909 7.769472 24 C 8.856852 8.010778 6.990422 1.335829 6.853889 25 C 10.279980 9.321075 8.355255 2.435633 5.383617 26 C 11.269819 10.483358 9.437185 3.713670 4.829003 27 C 12.590128 11.707293 10.705904 4.855389 3.506361 28 C 13.002001 11.894177 11.008797 5.056401 2.591694 29 C 12.161581 10.889669 10.103460 4.214291 3.507998 30 C 10.792306 9.567175 8.752179 2.829923 4.828908 31 C 14.406521 13.246622 12.391559 6.454446 1.162050 32 H 2.151231 2.099171 3.122429 8.955267 16.433987 33 H 2.151099 3.232173 2.132615 6.573993 13.991224 34 H 4.291993 4.220809 3.696810 5.770746 13.118134 35 H 6.711777 5.591357 6.048738 7.763079 14.319419 36 H 6.271075 4.752659 4.175271 2.554825 9.726325 37 H 9.155224 8.850614 7.639339 3.340613 7.706693 38 H 11.112751 10.540621 9.409543 4.073011 5.627611 39 H 13.384551 12.610550 11.561300 5.818398 3.488867 40 H 12.663823 11.238455 10.557778 4.853403 3.490798 41 H 10.203323 8.824266 8.114993 2.468964 5.647608 42 H 4.204853 2.496856 2.051497 4.771784 11.977936 43 H 3.976945 3.229459 2.076828 4.558873 11.818906 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317362 3.257512 1.548347 0.000000 15 C 4.177890 3.769864 2.560142 1.561568 0.000000 16 C 4.344739 3.973160 3.596005 2.563570 1.398167 17 C 4.845686 4.977285 4.736177 3.831992 2.395750 18 C 5.237580 5.728981 5.113322 4.359613 2.798073 19 C 5.075619 5.575951 4.447020 3.867066 2.435268 20 C 4.529581 4.650714 3.164233 2.587572 1.395662 21 C 5.668718 4.637636 2.492366 1.477787 2.424128 22 C 6.825068 5.510222 3.564097 2.565697 3.609121 23 C 8.803748 7.155589 5.615337 4.720238 5.829924 24 C 9.012407 7.591649 5.669810 4.785902 5.750671 25 C 10.377499 9.017245 6.990712 6.156733 7.027673 26 C 11.481366 9.980430 8.107633 7.287130 8.231567 27 C 12.749053 11.304292 9.344466 8.548168 9.429183 28 C 13.017466 11.747251 9.604998 8.834261 9.585792 29 C 12.061734 10.948358 8.689264 7.934573 8.580559 30 C 10.717780 9.578392 7.347660 6.561145 7.249821 31 C 14.391944 13.155548 10.978054 10.229297 10.940299 32 H 1.081787 3.132148 4.452946 5.275241 4.931289 33 H 3.148279 1.080315 2.845310 3.366103 4.164411 34 H 4.495552 3.750869 3.838004 2.795638 2.181880 35 H 6.026128 6.686830 6.188927 5.445016 3.883761 36 H 5.947973 5.246297 2.895054 2.195119 2.667063 37 H 9.627058 7.870250 6.525527 5.665562 6.792371 38 H 11.451161 9.812817 8.150161 7.331392 8.366516 39 H 13.614313 12.086482 10.224093 9.433939 10.358425 40 H 12.455948 11.492144 9.143848 8.431384 8.956572 41 H 10.017125 9.040433 6.715075 5.953640 6.519452 42 H 3.744333 3.331859 1.087827 2.177487 2.830781 43 H 4.104154 2.765267 1.092661 2.153539 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809680 2.400191 1.385772 0.000000 20 C 2.394894 2.719787 2.366454 1.369694 0.000000 21 C 3.541368 4.670016 4.969598 4.268682 2.993036 22 C 4.481452 5.647084 6.067350 5.479534 4.284593 23 C 6.415115 7.602548 8.202265 7.777996 6.647905 24 C 6.527345 7.605153 7.972853 7.379792 6.293839 25 C 7.833014 8.820689 9.069342 8.415754 7.410299 26 C 8.945470 9.968867 10.312498 9.731053 8.717357 27 C 10.172250 11.132100 11.385212 10.759591 9.804020 28 C 10.416538 11.275369 11.357606 10.635993 9.763139 29 C 9.485405 10.280708 10.247313 9.451900 8.621110 30 C 8.160717 9.013755 9.047717 8.270403 7.369639 31 C 11.776409 12.586910 12.608337 11.867101 11.047781 32 H 5.000566 5.242012 5.486608 5.394488 5.087164 33 H 4.300765 5.449141 6.348505 6.246998 5.236286 34 H 1.083692 2.130000 3.399084 3.891887 3.398427 35 H 3.395628 2.136302 1.090364 2.177411 3.374948 36 H 3.942034 4.849403 4.837373 3.896539 2.686669 37 H 7.272500 8.466169 9.145148 8.792217 7.676628 38 H 8.983676 10.075492 10.557738 10.066817 9.009450 39 H 11.049042 12.032630 12.346927 11.765457 10.798815 40 H 9.907615 10.605640 10.431893 9.570218 8.831499 41 H 7.504010 8.289253 8.208442 7.354871 6.493247 42 H 4.066165 5.018125 5.097428 4.181102 2.926800 43 H 4.458999 5.692746 6.155122 5.497530 4.179881 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785181 2.420314 0.000000 24 C 3.524177 2.221747 1.406335 0.000000 25 C 4.803910 3.604220 2.556027 1.470536 0.000000 26 C 6.019878 4.726652 3.019100 2.506587 1.400873 27 C 7.218999 5.984500 4.403888 3.775191 2.420118 28 C 7.413966 6.329535 5.216954 4.262234 2.791924 29 C 6.472036 5.549027 4.971953 3.755124 2.420680 30 C 5.105836 4.165286 3.797465 2.476987 1.401704 31 C 8.794152 7.743633 6.621201 5.691853 4.221568 32 H 6.597225 7.805574 9.842319 10.005830 11.351620 33 H 4.647160 5.271568 6.603294 7.213145 8.658116 34 H 3.873557 4.588291 6.223323 6.566655 7.935331 35 H 6.005837 7.061404 9.143243 8.881415 9.916248 36 H 1.085375 2.089662 4.455311 3.865958 4.925983 37 H 4.831826 3.483582 1.081864 2.240862 2.943648 38 H 6.202565 4.841424 2.712798 2.746679 2.167458 39 H 8.153578 6.872706 5.057053 4.651568 3.403768 40 H 6.954626 6.192109 5.917927 4.623381 3.405000 41 H 4.477428 3.778537 4.072693 2.667574 2.149547 42 H 2.693317 3.888086 6.087818 5.899816 7.096062 43 H 2.770721 3.486278 5.205705 5.384665 6.699891 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418012 2.790931 2.408416 1.384515 0.000000 31 C 3.715432 2.449498 1.429645 2.451172 3.715218 32 H 12.487137 13.738629 13.958710 12.959210 11.629319 33 H 9.507028 10.858732 11.417709 10.729377 9.360743 34 H 8.931382 10.213063 10.598266 9.781505 8.437790 35 H 11.154217 12.180912 12.101094 10.975343 9.830813 36 H 6.252448 7.325327 7.314280 6.223404 4.923605 37 H 2.884836 4.218147 5.266994 5.308244 4.319979 38 H 1.084423 2.128841 3.384368 3.876482 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158886 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300063 9.451114 9.560146 8.541021 7.253091 43 H 7.708995 8.959729 9.316930 8.507557 7.182055 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836411 4.164470 0.000000 34 H 11.984552 5.223732 3.852477 0.000000 35 H 13.308210 6.126480 7.329372 4.260449 0.000000 36 H 8.632007 6.781992 5.425807 4.510808 5.821529 37 H 6.598429 10.681211 7.211800 6.970715 10.070333 38 H 4.576423 12.486638 9.235801 8.839504 11.427175 39 H 2.672291 14.623057 11.574843 11.020901 13.143088 40 H 2.674147 13.303353 11.360101 10.304235 11.102512 41 H 4.593616 10.882865 8.934930 7.896155 8.979080 42 H 10.883989 4.586867 3.829268 4.541596 6.136189 43 H 10.691792 5.131900 2.758223 4.519610 7.238242 36 37 38 39 40 36 H 0.000000 37 H 5.533999 0.000000 38 H 6.607669 2.210945 0.000000 39 H 8.326288 4.658935 2.450557 0.000000 40 H 6.548032 6.333972 4.960918 4.306063 0.000000 41 H 4.115049 4.805253 4.303163 4.959302 2.478216 42 H 2.668474 7.061667 8.473518 10.384639 8.879114 43 H 3.314866 6.033481 7.671670 9.782052 9.039456 41 42 43 41 H 0.000000 42 H 6.513027 0.000000 43 H 6.669525 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167515 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6476775779 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.000095 -0.000054 0.000030 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2315 1645. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2498 1710. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 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 0.000000097 0.000000097 0.000000387 2 9 -0.000001518 -0.000000428 0.000000684 3 9 -0.000000352 -0.000000088 -0.000000295 4 8 -0.000000604 -0.000000163 -0.000000025 5 1 -0.000000536 -0.000000159 0.000000231 6 7 -0.000001503 -0.000000518 -0.000000807 7 7 -0.000001243 -0.000000535 -0.000000835 8 7 -0.000000942 -0.000000383 -0.000000689 9 7 0.000000555 0.000000046 0.000000004 10 7 0.000002588 0.000000817 0.000000473 11 6 -0.000001503 -0.000000502 -0.000000834 12 6 -0.000001183 -0.000000339 -0.000000574 13 6 -0.000000664 -0.000000243 -0.000000592 14 6 -0.000000512 -0.000000064 -0.000000146 15 6 -0.000000682 -0.000000555 0.000000125 16 6 -0.000000977 -0.000000181 0.000000283 17 6 -0.000001321 -0.000000399 0.000000455 18 6 -0.000001346 -0.000000656 0.000000191 19 6 -0.000001005 0.000000441 0.000000001 20 6 -0.000000836 -0.000000603 -0.000000135 21 6 -0.000000190 -0.000000167 -0.000000037 22 6 0.000000207 0.000000183 0.000000065 23 6 0.000000653 0.000000218 0.000000107 24 6 0.000000725 0.000000335 0.000000150 25 6 0.000001188 0.000000398 0.000000288 26 6 0.000001472 0.000000447 0.000000323 27 6 0.000001812 0.000000573 0.000000501 28 6 0.000001918 0.000000536 0.000000332 29 6 0.000001599 0.000000601 0.000000221 30 6 0.000001269 0.000000337 0.000000112 31 6 0.000002208 0.000000809 0.000000619 32 1 -0.000001788 -0.000000642 -0.000000921 33 1 -0.000001034 -0.000000375 -0.000000482 34 1 -0.000001098 -0.000000275 0.000000418 35 1 -0.000001440 -0.000000383 0.000000468 36 1 -0.000000047 -0.000000073 -0.000000251 37 1 0.000000795 0.000000315 0.000000396 38 1 0.000001406 0.000000462 0.000000452 39 1 0.000002027 0.000000672 0.000000574 40 1 0.000001673 0.000000548 0.000000207 41 1 0.000001017 0.000000320 0.000000105 42 1 -0.000000478 -0.000000245 -0.000000799 43 1 -0.000000410 -0.000000179 -0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002588 RMS 0.000000797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000069 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= 4.46D-11 DEPred=-1.88D-11 R=-2.37D+00 Trust test=-2.37D+00 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-5.49567084D-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: 0.37321 0.62679 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17625 -0.00000 -0.00000 0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R7 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 -0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 0.00000 2.53604 R14 2.52435 -0.00000 -0.00000 0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 -0.00000 0.00000 -0.00000 2.06483 R21 2.95094 -0.00000 -0.00000 0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 0.00000 2.79261 R23 2.64215 -0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63752 0.00000 -0.00000 0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 -0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 -0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 -0.00000 0.00000 2.58835 R31 2.60899 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.952986D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200618 5.357295 7.722660 2 9 0 -0.349928 7.417938 1.469627 3 9 0 2.952301 10.149495 4.814112 4 8 0 2.729754 5.925646 5.047761 5 1 0 1.785144 5.732430 4.980051 6 7 0 5.158139 6.088289 1.631974 7 7 0 4.906014 8.150122 2.525582 8 7 0 4.745846 7.199227 3.471106 9 7 0 1.882681 7.727843 8.746254 10 7 0 -0.105243 9.146653 15.942542 11 6 0 5.151694 7.433672 1.444584 12 6 0 4.894495 5.980076 2.920971 13 6 0 4.414079 7.549006 4.828421 14 6 0 2.914227 7.317102 5.135082 15 6 0 2.014237 8.094527 4.123093 16 6 0 1.193723 7.391105 3.236060 17 6 0 0.433824 8.105572 2.322596 18 6 0 0.417217 9.501095 2.306418 19 6 0 1.256589 10.199054 3.160040 20 6 0 2.045118 9.486318 4.023922 21 6 0 2.562541 7.842267 6.470886 22 6 0 2.206062 7.121807 7.593366 23 6 0 1.769421 5.504772 9.340496 24 6 0 1.643086 6.851459 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070072 6.427764 12.128678 27 6 0 0.716114 6.893109 13.384910 28 6 0 0.558532 8.268835 13.596115 29 6 0 0.758881 9.171487 12.542729 30 6 0 1.112087 8.695797 11.291392 31 6 0 0.192521 8.752926 14.890555 32 1 0 5.339623 7.900392 0.486921 33 1 0 4.803703 5.067499 3.491970 34 1 0 1.168352 6.308358 3.198604 35 1 0 -0.298598 9.996194 1.649623 36 1 0 2.576525 8.920319 6.595972 37 1 0 1.619110 4.621714 9.947164 38 1 0 1.191556 5.359515 11.987049 39 1 0 0.562497 6.197425 14.202321 40 1 0 0.636496 10.235975 12.710071 41 1 0 1.268454 9.385571 10.469759 42 1 0 4.668006 8.597191 4.970531 43 1 0 4.998714 6.932092 5.515099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060592 0.000000 3 F 5.655957 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799151 4.441007 4.571679 0.966543 0.000000 6 N 6.810121 5.668609 5.611160 4.194175 4.765853 7 N 6.490660 5.410736 3.612735 4.005719 4.648600 8 N 5.286455 5.479112 3.704666 2.858754 3.632377 9 N 2.601601 7.617735 4.740277 4.200511 4.263270 10 N 9.340379 14.577846 11.584309 11.709327 11.636438 11 C 7.241162 5.501702 4.854559 4.595956 5.169856 12 C 5.540852 5.628306 4.973947 3.035177 3.737540 13 C 4.252014 5.830475 2.983210 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525931 3.617725 2.362279 2.463943 2.523165 16 C 5.027902 2.346032 3.632018 2.790917 2.478404 17 C 6.311519 1.347095 4.089987 4.177307 3.810503 18 C 7.048920 2.372398 3.624307 5.064249 4.818960 19 C 6.719473 3.629463 2.369356 4.898542 4.852065 20 C 5.545599 4.066800 1.373748 3.767673 3.882454 21 C 2.805889 5.803027 2.867074 2.393048 2.697841 22 C 1.769250 6.642361 4.177083 2.860972 2.989474 23 C 1.680796 8.372720 6.592482 4.418932 4.366413 24 C 2.560247 8.511931 6.059136 4.890758 4.877704 25 C 3.989369 9.735105 7.067092 6.350121 6.313189 26 C 4.673012 10.798714 8.420032 7.290134 7.217873 27 C 6.051740 11.974384 9.437328 8.631268 8.551705 28 C 6.758032 12.190202 9.294654 9.125738 9.065015 29 C 6.313457 11.265788 8.093153 8.402046 8.371048 30 C 5.006630 10.011867 6.888743 7.019510 7.004825 31 C 8.181778 13.498065 10.540470 10.550435 10.482268 32 H 8.287135 5.793916 5.429765 5.613581 6.125569 33 H 4.975818 6.014512 5.567983 2.730964 3.430483 34 H 4.736789 2.554546 4.532843 2.450270 1.971212 35 H 8.040351 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091034 2.197068 3.374685 3.660618 37 H 2.414053 9.141369 7.660417 5.190176 5.092492 38 H 4.382149 10.827255 8.803133 7.130238 7.041977 39 H 6.736117 12.823559 10.462719 9.411527 9.314577 40 H 7.149984 11.630217 8.229009 9.037237 9.019674 41 H 4.964121 9.353775 5.950232 6.595797 6.614326 42 H 4.915195 6.231102 2.318999 3.301506 4.064215 43 H 3.896492 6.723828 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001859 6.929330 6.025308 0.000000 10 N 15.551500 14.356900 13.522657 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005458 15.516458 12 C 1.320126 2.205803 1.345761 6.786724 14.303352 13 C 3.592297 2.430310 1.440389 4.667908 12.103736 14 C 4.337844 3.386831 2.477406 3.778010 11.369505 15 C 4.484951 3.304165 2.947599 4.639545 12.053984 16 C 4.470684 3.855125 3.565058 5.563298 12.892786 17 C 5.183198 4.477016 4.553468 6.595850 13.670309 18 C 5.880345 4.692809 5.039060 6.838384 13.650731 19 C 5.869878 4.233080 4.612011 6.140412 12.897847 20 C 5.192198 3.495020 3.581945 5.041730 12.115813 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440689 7.954819 6.795589 2.303909 7.769470 24 C 8.856845 8.010773 6.990415 1.335829 6.853888 25 C 10.279973 9.321071 8.355248 2.435633 5.383617 26 C 11.269798 10.483340 9.437162 3.713668 4.829003 27 C 12.590109 11.707277 10.705884 4.855388 3.506361 28 C 13.001994 11.894174 11.008791 5.056402 2.591694 29 C 12.161586 10.889680 10.103468 4.214293 3.507998 30 C 10.792312 9.567187 8.752188 2.829926 4.828908 31 C 14.406514 13.246620 12.391553 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955266 16.433987 33 H 2.151099 3.232173 2.132615 6.573986 13.991211 34 H 4.291988 4.220802 3.696805 5.770756 13.118152 35 H 6.711781 5.591357 6.048739 7.763090 14.319450 36 H 6.271077 4.752662 4.175273 2.554825 9.726329 37 H 9.155215 8.850609 7.639331 3.340613 7.706687 38 H 11.112718 10.540590 9.409507 4.073007 5.627612 39 H 13.384523 12.610527 11.561271 5.818396 3.488867 40 H 12.663838 11.238477 10.557797 4.853406 3.490798 41 H 10.203341 8.824291 8.115017 2.468969 5.647608 42 H 4.204853 2.496857 2.051497 4.771780 11.977931 43 H 3.976944 3.229459 2.076828 4.558864 11.818892 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769866 2.560141 1.561567 0.000000 16 C 4.344736 3.973160 3.596003 2.563570 1.398167 17 C 4.845684 4.977286 4.736175 3.831991 2.395750 18 C 5.237582 5.728985 5.113322 4.359613 2.798074 19 C 5.075626 5.575957 4.447021 3.867066 2.435269 20 C 4.529587 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424129 22 C 6.825066 5.510218 3.564093 2.565697 3.609124 23 C 8.803741 7.155579 5.615330 4.720237 5.829928 24 C 9.012402 7.591641 5.669802 4.785901 5.750677 25 C 10.377495 9.017236 6.990704 6.156732 7.027680 26 C 11.481348 9.980406 8.107608 7.287127 8.231581 27 C 12.749037 11.304270 9.344444 8.548166 9.429198 28 C 13.017463 11.747242 9.604991 8.834262 9.585802 29 C 12.061743 10.948363 8.689273 7.934577 8.580561 30 C 10.717789 9.578397 7.347671 6.561148 7.249821 31 C 14.391941 13.155539 10.978047 10.229298 10.940310 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164413 34 H 4.495546 3.750865 3.838002 2.795637 2.181880 35 H 6.026130 6.686834 6.188927 5.445016 3.883761 36 H 5.947975 5.246298 2.895054 2.195119 2.667064 37 H 9.627052 7.870240 6.525521 5.665561 6.792375 38 H 11.451131 9.812779 8.150121 7.331385 8.366534 39 H 13.614289 12.086451 10.224062 9.433935 10.358444 40 H 12.455966 11.492158 9.143868 8.431390 8.956570 41 H 10.017147 9.040452 6.715104 5.953647 6.519444 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809681 2.400192 1.385772 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541371 4.670019 4.969600 4.268683 2.993036 22 C 4.481458 5.647091 6.067355 5.479537 4.284595 23 C 6.415125 7.602559 8.202275 7.778002 6.647908 24 C 6.527356 7.605167 7.972865 7.379800 6.293843 25 C 7.833028 8.820707 9.069358 8.415765 7.410305 26 C 8.945500 9.968906 10.312535 9.731078 8.717370 27 C 10.172279 11.132140 11.385250 10.759616 9.804034 28 C 10.416555 11.275390 11.357627 10.636008 9.763149 29 C 9.485407 10.280708 10.247314 9.451902 8.621114 30 C 8.160714 9.013751 9.047713 8.270401 7.369640 31 C 11.776426 12.586933 12.608361 11.867119 11.047791 32 H 5.000562 5.242010 5.486611 5.394496 5.087170 33 H 4.300766 5.449144 6.348509 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891888 3.398427 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942035 4.849404 4.837374 3.896540 2.686669 37 H 7.272510 8.466180 9.145158 8.792223 7.676631 38 H 8.983717 10.075547 10.557789 10.066849 9.009465 39 H 11.049081 12.032682 12.346978 11.765490 10.798833 40 H 9.907606 10.605627 10.431880 9.570212 8.831499 41 H 7.503990 8.289226 8.208416 7.354854 6.493240 42 H 4.066162 5.018122 5.097426 4.181101 2.926800 43 H 4.458998 5.692746 6.155122 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524176 2.221747 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019099 2.506587 1.400873 27 C 7.218997 5.984499 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216952 4.262233 2.791924 29 C 6.472040 5.549029 4.971950 3.755124 2.420680 30 C 5.105841 4.165288 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842313 10.005826 11.351617 33 H 4.647159 5.271562 6.603282 7.213134 8.658104 34 H 3.873560 4.588298 6.223333 6.566667 7.935345 35 H 6.005839 7.061410 9.143255 8.881430 9.916268 36 H 1.085375 2.089661 4.455311 3.865958 4.925983 37 H 4.831825 3.483582 1.081864 2.240861 2.943645 38 H 6.202557 4.841420 2.712797 2.746678 2.167458 39 H 8.153574 6.872704 5.057051 4.651567 3.403768 40 H 6.954633 6.192112 5.917925 4.623381 3.405000 41 H 4.477436 3.778541 4.072690 2.667574 2.149547 42 H 2.693317 3.888084 6.087812 5.899810 7.096056 43 H 2.770719 3.486272 5.205693 5.384652 6.699877 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487121 13.738616 13.958708 12.959220 11.629330 33 H 9.507000 10.858706 11.417696 10.729378 9.360745 34 H 8.931413 10.213094 10.598282 9.781506 8.437787 35 H 11.154261 12.180958 12.101120 10.975344 9.830808 36 H 6.252445 7.325325 7.314282 6.223411 4.923612 37 H 2.884834 4.218143 5.266988 5.308238 4.319974 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158886 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300037 9.451091 9.560141 8.541034 7.253107 43 H 7.708956 8.959693 9.316915 8.507565 7.182066 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836398 4.164470 0.000000 34 H 11.984569 5.223724 3.852476 0.000000 35 H 13.308238 6.126483 7.329376 4.260448 0.000000 36 H 8.632011 6.781996 5.425806 4.510809 5.821530 37 H 6.598423 10.681205 7.211788 6.970725 10.070344 38 H 4.576424 12.486611 9.235759 8.839548 11.427237 39 H 2.672291 14.623037 11.574807 11.020942 13.143149 40 H 2.674147 13.303373 11.360112 10.304225 11.102496 41 H 4.593617 10.882887 8.934947 7.896135 8.979049 42 H 10.883984 4.586868 3.829267 4.541593 6.136188 43 H 10.691777 5.131900 2.758222 4.519609 7.238242 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607660 2.210947 0.000000 39 H 8.326284 4.658933 2.450558 0.000000 40 H 6.548043 6.333965 4.960918 4.306063 0.000000 41 H 4.115062 4.805248 4.303163 4.959302 2.478216 42 H 2.668476 7.061662 8.473475 10.384605 8.879142 43 H 3.314865 6.033471 7.671609 9.782002 9.039480 41 42 43 41 H 0.000000 42 H 6.513064 0.000000 43 H 6.669562 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167518 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474829606 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000059 0.000033 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3003 2914. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3256 379. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000145 0.000000093 0.000000289 2 9 -0.000001545 -0.000000427 0.000000691 3 9 -0.000000453 -0.000000131 -0.000000368 4 8 -0.000000582 -0.000000148 -0.000000013 5 1 -0.000000578 -0.000000166 0.000000256 6 7 -0.000001515 -0.000000507 -0.000000737 7 7 -0.000001219 -0.000000467 -0.000000792 8 7 -0.000000979 -0.000000338 -0.000000702 9 7 0.000000513 0.000000067 0.000000089 10 7 0.000002575 0.000000825 0.000000479 11 6 -0.000001534 -0.000000574 -0.000000825 12 6 -0.000001160 -0.000000393 -0.000000616 13 6 -0.000000575 -0.000000227 -0.000000633 14 6 -0.000000543 -0.000000149 -0.000000148 15 6 -0.000000720 -0.000000376 0.000000050 16 6 -0.000001000 -0.000000275 0.000000310 17 6 -0.000001286 -0.000000391 0.000000456 18 6 -0.000001347 -0.000000540 0.000000228 19 6 -0.000000991 0.000000232 0.000000008 20 6 -0.000000746 -0.000000516 -0.000000108 21 6 -0.000000153 -0.000000084 -0.000000046 22 6 0.000000190 0.000000089 0.000000005 23 6 0.000000657 0.000000221 0.000000189 24 6 0.000000798 0.000000333 0.000000113 25 6 0.000001158 0.000000377 0.000000264 26 6 0.000001428 0.000000469 0.000000392 27 6 0.000001793 0.000000569 0.000000462 28 6 0.000001897 0.000000584 0.000000381 29 6 0.000001636 0.000000540 0.000000229 30 6 0.000001274 0.000000390 0.000000180 31 6 0.000002252 0.000000763 0.000000526 32 1 -0.000001794 -0.000000632 -0.000000913 33 1 -0.000001024 -0.000000372 -0.000000518 34 1 -0.000001077 -0.000000278 0.000000391 35 1 -0.000001414 -0.000000370 0.000000474 36 1 -0.000000049 -0.000000078 -0.000000240 37 1 0.000000782 0.000000313 0.000000382 38 1 0.000001366 0.000000474 0.000000469 39 1 0.000002008 0.000000668 0.000000571 40 1 0.000001692 0.000000548 0.000000207 41 1 0.000001042 0.000000321 0.000000109 42 1 -0.000000517 -0.000000245 -0.000000794 43 1 -0.000000407 -0.000000189 -0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002575 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000040 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= -5.73D-11 DEPred=-2.95D-11 R= 1.94D+00 Trust test= 1.94D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.21931535D-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: 0.87732 0.12268 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 -0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 -0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 -0.00000 -0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 -0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 -0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 -0.00000 0.00000 0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92595 0.00000 -0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 -0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 -0.00000 0.00000 0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 0.00000 -0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 -0.00000 0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 -0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 -0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 -0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 -0.00000 0.00000 0.00000 2.61845 R39 2.04926 -0.00000 -0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 0.00000 -0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 0.00000 -0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 -0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 -0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 -0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 -0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 -0.00000 -0.00000 0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 -0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 -0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 -0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 -0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 0.00000 2.14113 A15 1.95345 -0.00000 -0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 -0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 0.00000 1.90907 A18 1.92257 0.00000 -0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 -0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.324939D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200619 5.357295 7.722660 2 9 0 -0.349927 7.417934 1.469626 3 9 0 2.952296 10.149495 4.814112 4 8 0 2.729755 5.925647 5.047761 5 1 0 1.785145 5.732429 4.980050 6 7 0 5.158140 6.088291 1.631975 7 7 0 4.906013 8.150124 2.525583 8 7 0 4.745846 7.199229 3.471106 9 7 0 1.882681 7.727843 8.746254 10 7 0 -0.105242 9.146653 15.942542 11 6 0 5.151695 7.433673 1.444585 12 6 0 4.894496 5.980078 2.920972 13 6 0 4.414078 7.549008 4.828422 14 6 0 2.914226 7.317102 5.135082 15 6 0 2.014236 8.094526 4.123093 16 6 0 1.193723 7.391103 3.236060 17 6 0 0.433824 8.105569 2.322595 18 6 0 0.417216 9.501091 2.306416 19 6 0 1.256586 10.199053 3.160039 20 6 0 2.045115 9.486317 4.023921 21 6 0 2.562540 7.842267 6.470886 22 6 0 2.206062 7.121807 7.593366 23 6 0 1.769422 5.504772 9.340496 24 6 0 1.643086 6.851459 9.725531 25 6 0 1.270721 7.321067 11.068397 26 6 0 1.070064 6.427764 12.128676 27 6 0 0.716107 6.893108 13.384908 28 6 0 0.558532 8.268835 13.596115 29 6 0 0.758890 9.171488 12.542732 30 6 0 1.112096 8.695798 11.291394 31 6 0 0.192522 8.752926 14.890556 32 1 0 5.339623 7.900393 0.486922 33 1 0 4.803704 5.067501 3.491972 34 1 0 1.168354 6.308355 3.198604 35 1 0 -0.298599 9.996189 1.649620 36 1 0 2.576523 8.920319 6.595972 37 1 0 1.619113 4.621714 9.947164 38 1 0 1.191541 5.359514 11.987045 39 1 0 0.562483 6.197423 14.202317 40 1 0 0.636512 10.235976 12.710075 41 1 0 1.268469 9.385573 10.469763 42 1 0 4.668004 8.597194 4.970531 43 1 0 4.998714 6.932095 5.515100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060592 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799152 4.441007 4.571679 0.966543 0.000000 6 N 6.810120 5.668608 5.611161 4.194175 4.765852 7 N 6.490659 5.410735 3.612736 4.005719 4.648599 8 N 5.286455 5.479111 3.704667 2.858754 3.632377 9 N 2.601601 7.617736 4.740275 4.200511 4.263271 10 N 9.340379 14.577848 11.584307 11.709327 11.636439 11 C 7.241161 5.501701 4.854560 4.595956 5.169855 12 C 5.540851 5.628304 4.973948 3.035177 3.737539 13 C 4.252014 5.830475 2.983210 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525931 3.617725 2.362279 2.463943 2.523164 16 C 5.027901 2.346032 3.632018 2.790917 2.478403 17 C 6.311519 1.347095 4.089987 4.177307 3.810502 18 C 7.048920 2.372398 3.624307 5.064249 4.818959 19 C 6.719473 3.629464 2.369356 4.898543 4.852066 20 C 5.545599 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803027 2.867073 2.393048 2.697842 22 C 1.769250 6.642362 4.177082 2.860972 2.989475 23 C 1.680796 8.372720 6.592480 4.418931 4.366413 24 C 2.560247 8.511931 6.059134 4.890758 4.877704 25 C 3.989369 9.735106 7.067090 6.350120 6.313190 26 C 4.673011 10.798711 8.420031 7.290134 7.217872 27 C 6.051739 11.974382 9.437327 8.631267 8.551705 28 C 6.758031 12.190204 9.294652 9.125738 9.065016 29 C 6.313457 11.265794 8.093151 8.402046 8.371050 30 C 5.006630 10.011872 6.888741 7.019509 7.004828 31 C 8.181778 13.498067 10.540468 10.550434 10.482269 32 H 8.287134 5.793915 5.429767 5.613581 6.125568 33 H 4.975817 6.014510 5.567983 2.730963 3.430482 34 H 4.736789 2.554546 4.532843 2.450270 1.971211 35 H 8.040351 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091034 2.197066 3.374685 3.660618 37 H 2.414053 9.141369 7.660415 5.190175 5.092492 38 H 4.382149 10.827250 8.803132 7.130237 7.041975 39 H 6.736116 12.823555 10.462718 9.411526 9.314576 40 H 7.149984 11.630225 8.229007 9.037237 9.019677 41 H 4.964121 9.353784 5.950230 6.595798 6.614330 42 H 4.915195 6.231101 2.318999 3.301506 4.064215 43 H 3.896492 6.723828 3.876966 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929329 6.025307 0.000000 10 N 15.551499 14.356899 13.522656 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005458 15.516457 12 C 1.320126 2.205802 1.345761 6.786724 14.303351 13 C 3.592297 2.430310 1.440389 4.667908 12.103735 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484951 3.304166 2.947599 4.639545 12.053984 16 C 4.470683 3.855125 3.565058 5.563299 12.892787 17 C 5.183197 4.477016 4.553467 6.595851 13.670311 18 C 5.880344 4.692809 5.039059 6.838385 13.650733 19 C 5.869879 4.233080 4.612011 6.140412 12.897849 20 C 5.192198 3.495021 3.581945 5.041730 12.115813 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440688 7.954818 6.795588 2.303909 7.769470 24 C 8.856844 8.010773 6.990414 1.335829 6.853889 25 C 10.279972 9.321070 8.355247 2.435633 5.383617 26 C 11.269798 10.483341 9.437163 3.713668 4.829004 27 C 12.590109 11.707278 10.705885 4.855388 3.506361 28 C 13.001993 11.894174 11.008790 5.056402 2.591694 29 C 12.161584 10.889678 10.103466 4.214293 3.507998 30 C 10.792310 9.567185 8.752186 2.829925 4.828908 31 C 14.406513 13.246620 12.391552 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955266 16.433987 33 H 2.151099 3.232173 2.132615 6.573985 13.991209 34 H 4.291987 4.220802 3.696804 5.770756 13.118153 35 H 6.711780 5.591356 6.048738 7.763091 14.319453 36 H 6.271077 4.752662 4.175272 2.554824 9.726328 37 H 9.155214 8.850608 7.639330 3.340613 7.706687 38 H 11.112719 10.540592 9.409509 4.073007 5.627612 39 H 13.384524 12.610528 11.561272 5.818396 3.488867 40 H 12.663835 11.238474 10.557793 4.853406 3.490798 41 H 10.203338 8.824288 8.115013 2.468969 5.647608 42 H 4.204853 2.496856 2.051497 4.771779 11.977930 43 H 3.976944 3.229458 2.076828 4.558863 11.818891 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344736 3.973159 3.596003 2.563570 1.398167 17 C 4.845684 4.977285 4.736175 3.831991 2.395749 18 C 5.237582 5.728984 5.113321 4.359612 2.798073 19 C 5.075627 5.575957 4.447021 3.867067 2.435270 20 C 4.529588 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424129 22 C 6.825066 5.510217 3.564093 2.565697 3.609124 23 C 8.803740 7.155578 5.615329 4.720236 5.829927 24 C 9.012401 7.591640 5.669802 4.785901 5.750676 25 C 10.377494 9.017235 6.990704 6.156732 7.027680 26 C 11.481348 9.980406 8.107609 7.287127 8.231580 27 C 12.749038 11.304270 9.344445 8.548165 9.429197 28 C 13.017462 11.747241 9.604990 8.834261 9.585802 29 C 12.061741 10.948360 8.689271 7.934576 8.580563 30 C 10.717788 9.578395 7.347668 6.561148 7.249822 31 C 14.391941 13.155538 10.978046 10.229298 10.940310 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495545 3.750864 3.838001 2.795637 2.181880 35 H 6.026129 6.686832 6.188926 5.445016 3.883761 36 H 5.947976 5.246298 2.895054 2.195119 2.667064 37 H 9.627051 7.870239 6.525520 5.665560 6.792374 38 H 11.451132 9.812780 8.150124 7.331385 8.366532 39 H 13.614290 12.086452 10.224064 9.433935 10.358443 40 H 12.455964 11.492155 9.143865 8.431389 8.956572 41 H 10.017145 9.040448 6.715099 5.953647 6.519447 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541371 4.670019 4.969600 4.268684 2.993036 22 C 4.481458 5.647091 6.067356 5.479538 4.284595 23 C 6.415124 7.602559 8.202275 7.778003 6.647908 24 C 6.527357 7.605167 7.972865 7.379800 6.293843 25 C 7.833028 8.820707 9.069359 8.415766 7.410305 26 C 8.945498 9.968904 10.312533 9.731077 8.717369 27 C 10.172278 11.132138 11.385249 10.759616 9.804033 28 C 10.416555 11.275392 11.357629 10.636009 9.763149 29 C 9.485410 10.280712 10.247319 9.451905 8.621115 30 C 8.160717 9.013755 9.047717 8.270404 7.369641 31 C 11.776427 12.586935 12.608363 11.867120 11.047792 32 H 5.000562 5.242010 5.486610 5.394497 5.087171 33 H 4.300765 5.449142 6.348508 6.247004 5.236289 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896540 2.686669 37 H 7.272510 8.466180 9.145158 8.792224 7.676630 38 H 8.983713 10.075542 10.557785 10.066847 9.009464 39 H 11.049079 12.032679 12.346975 11.765489 10.798831 40 H 9.907611 10.605633 10.431887 9.570216 8.831501 41 H 7.503996 8.289233 8.208423 7.354859 6.493243 42 H 4.066162 5.018121 5.097425 4.181101 2.926800 43 H 4.458998 5.692745 6.155122 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019099 2.506587 1.400873 27 C 7.218997 5.984499 4.403886 3.775190 2.420118 28 C 7.413966 6.329535 5.216952 4.262233 2.791924 29 C 6.472040 5.549029 4.971951 3.755124 2.420680 30 C 5.105840 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842313 10.005826 11.351616 33 H 4.647158 5.271561 6.603281 7.213132 8.658103 34 H 3.873561 4.588298 6.223333 6.566667 7.935345 35 H 6.005839 7.061411 9.143256 8.881431 9.916270 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202557 4.841420 2.712797 2.746678 2.167458 39 H 8.153574 6.872704 5.057051 4.651567 3.403768 40 H 6.954632 6.192111 5.917925 4.623381 3.405000 41 H 4.477435 3.778541 4.072691 2.667574 2.149547 42 H 2.693317 3.888084 6.087811 5.899809 7.096055 43 H 2.770719 3.486271 5.205692 5.384651 6.699875 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487122 13.738616 13.958708 12.959219 11.629328 33 H 9.507000 10.858705 11.417694 10.729375 9.360743 34 H 8.931411 10.213092 10.598283 9.781509 8.437790 35 H 11.154260 12.180958 12.101123 10.975350 9.830814 36 H 6.252445 7.325325 7.314282 6.223410 4.923611 37 H 2.884833 4.218143 5.266988 5.308239 4.319974 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300039 9.451092 9.560140 8.541031 7.253104 43 H 7.708957 8.959694 9.316914 8.507561 7.182062 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836397 4.164470 0.000000 34 H 11.984570 5.223724 3.852474 0.000000 35 H 13.308241 6.126482 7.329374 4.260448 0.000000 36 H 8.632010 6.781996 5.425805 4.510810 5.821531 37 H 6.598424 10.681204 7.211786 6.970725 10.070345 38 H 4.576424 12.486613 9.235761 8.839544 11.427232 39 H 2.672291 14.623038 11.574808 11.020939 13.143146 40 H 2.674147 13.303371 11.360108 10.304230 11.102504 41 H 4.593617 10.882884 8.934943 7.896141 8.979058 42 H 10.883983 4.586868 3.829267 4.541592 6.136187 43 H 10.691776 5.131900 2.758222 4.519609 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607661 2.210946 0.000000 39 H 8.326284 4.658932 2.450558 0.000000 40 H 6.548042 6.333965 4.960918 4.306063 0.000000 41 H 4.115061 4.805248 4.303163 4.959302 2.478216 42 H 2.668476 7.061661 8.473479 10.384608 8.879137 43 H 3.314865 6.033470 7.671613 9.782005 9.039474 41 42 43 41 H 0.000000 42 H 6.513059 0.000000 43 H 6.669555 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167519 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475414983 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000006 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2164 416. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1814. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2369 2172. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000214 0.000000041 0.000000016 2 9 -0.000001521 -0.000000369 0.000000739 3 9 -0.000000531 -0.000000223 -0.000000481 4 8 -0.000000539 -0.000000185 -0.000000003 5 1 -0.000000606 -0.000000158 0.000000275 6 7 -0.000001521 -0.000000504 -0.000000706 7 7 -0.000001207 -0.000000478 -0.000000822 8 7 -0.000000979 -0.000000346 -0.000000681 9 7 0.000000533 0.000000360 -0.000000006 10 7 0.000002564 0.000000852 0.000000552 11 6 -0.000001541 -0.000000525 -0.000000848 12 6 -0.000001151 -0.000000428 -0.000000612 13 6 -0.000000619 -0.000000256 -0.000000646 14 6 -0.000000446 -0.000000130 -0.000000306 15 6 -0.000000925 -0.000000090 -0.000000151 16 6 -0.000001005 -0.000000222 0.000000345 17 6 -0.000001199 -0.000000293 0.000000482 18 6 -0.000001087 -0.000000030 0.000000468 19 6 -0.000001006 -0.000001105 0.000000017 20 6 -0.000000884 -0.000000004 -0.000000211 21 6 -0.000000042 -0.000000001 -0.000000338 22 6 0.000000142 -0.000000019 0.000000113 23 6 0.000000593 0.000000176 0.000000437 24 6 0.000000743 0.000000113 0.000000356 25 6 0.000001151 0.000000419 0.000000299 26 6 0.000001424 0.000000450 0.000000499 27 6 0.000001792 0.000000754 0.000000507 28 6 0.000001863 0.000000658 0.000000504 29 6 0.000001577 0.000000424 0.000000387 30 6 0.000001234 0.000000457 0.000000224 31 6 0.000002345 0.000000622 0.000000151 32 1 -0.000001792 -0.000000631 -0.000000920 33 1 -0.000001025 -0.000000364 -0.000000519 34 1 -0.000001080 -0.000000285 0.000000379 35 1 -0.000001409 -0.000000424 0.000000514 36 1 -0.000000056 0.000000029 -0.000000206 37 1 0.000000756 0.000000206 0.000000456 38 1 0.000001392 0.000000429 0.000000447 39 1 0.000002034 0.000000668 0.000000540 40 1 0.000001687 0.000000514 0.000000174 41 1 0.000001035 0.000000335 0.000000066 42 1 -0.000000513 -0.000000226 -0.000000776 43 1 -0.000000392 -0.000000208 -0.000000715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002564 RMS 0.000000797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000467 RMS 0.000000071 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= 9.09D-12 DEPred=-1.32D-12 R=-6.86D+00 Trust test=-6.86D+00 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-4.28068457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04905 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11307 A7 2.25318 -0.00000 0.00000 -0.00000 -0.00000 2.25318 A8 1.95705 0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 -0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93411 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 -0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12912 -0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 -0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 -0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 0.00000 0.00000 -0.00000 -0.00000 2.07060 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08491 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15435 A43 2.22801 0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 -0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 -0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 -0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 -0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 -0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00001 -0.00001 3.13750 D5 -2.86446 -0.00000 0.00000 -0.00000 -0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 -0.00000 -0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 -0.00000 -0.00000 1.31340 D8 0.00213 0.00000 0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D11 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10797 0.00000 0.00000 -0.00000 -0.00000 -3.10797 D14 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D15 -3.13258 0.00000 0.00000 0.00000 0.00000 -3.13258 D16 0.00642 -0.00000 0.00000 -0.00000 -0.00000 0.00642 D17 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 D18 3.10576 -0.00000 0.00000 0.00000 0.00000 3.10576 D19 -0.03724 0.00000 0.00000 0.00000 0.00000 -0.03724 D20 1.78166 0.00000 0.00000 -0.00000 -0.00000 1.78166 D21 -0.33354 -0.00000 0.00000 -0.00000 -0.00000 -0.33354 D22 -2.41290 -0.00000 0.00000 -0.00000 -0.00000 -2.41290 D23 -1.31351 0.00000 0.00000 -0.00000 -0.00000 -1.31351 D24 2.85448 -0.00000 0.00000 -0.00000 -0.00000 2.85447 D25 0.77512 -0.00000 0.00000 -0.00000 -0.00000 0.77511 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08017 0.00000 0.00000 0.00001 0.00001 -3.08016 D28 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00794 D29 -3.14033 -0.00000 0.00000 0.00000 0.00000 -3.14033 D30 1.14861 0.00000 0.00000 -0.00000 -0.00000 1.14861 D31 -0.97064 -0.00000 0.00000 -0.00000 -0.00000 -0.97064 D32 -3.01505 -0.00000 0.00000 -0.00000 -0.00000 -3.01505 D33 -3.04476 0.00000 0.00000 -0.00000 -0.00000 -3.04476 D34 1.11917 -0.00000 0.00000 -0.00000 -0.00000 1.11917 D35 -0.92523 0.00000 0.00000 -0.00000 -0.00000 -0.92523 D36 -0.95396 0.00000 0.00000 -0.00000 -0.00000 -0.95396 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16557 -0.00000 0.00000 -0.00000 -0.00000 1.16557 D39 -0.04179 0.00000 0.00000 -0.00000 -0.00000 -0.04179 D40 -3.12766 0.00000 0.00000 -0.00000 -0.00000 -3.12766 D41 2.00511 0.00000 0.00000 -0.00000 -0.00000 2.00511 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17969 0.00000 0.00000 -0.00000 -0.00000 -2.17969 D44 1.01763 0.00000 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-3.13896 D63 -3.10807 -0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 0.00000 0.00000 0.08497 D65 0.08437 0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 -0.00000 0.00000 -0.00000 -0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 -0.00000 -0.00000 3.05113 D69 3.06302 -0.00000 0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 0.00000 0.00000 -0.00000 -0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00000 -0.00000 0.08269 D72 -3.11815 0.00000 0.00000 -0.00001 -0.00001 -3.11816 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 -0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13213 0.00000 0.00000 0.00001 0.00001 -3.13212 D78 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00025 D79 -3.09285 0.00000 0.00000 0.00011 0.00011 -3.09274 D80 0.04955 0.00000 0.00000 0.00011 0.00011 0.04966 D81 0.05901 0.00000 0.00000 0.00012 0.00012 0.05913 D82 -3.08177 0.00000 0.00000 0.00012 0.00012 -3.08165 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00726 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13671 D94 -0.00360 -0.00000 0.00000 -0.00001 -0.00001 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000440 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-2.348175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200578 5.357297 7.722651 2 9 0 -0.349910 7.417991 1.469599 3 9 0 2.952325 10.149494 4.814119 4 8 0 2.729722 5.925648 5.047754 5 1 0 1.785110 5.732445 4.980039 6 7 0 5.158135 6.088258 1.631987 7 7 0 4.906027 8.150094 2.525593 8 7 0 4.745842 7.199201 3.471116 9 7 0 1.882670 7.727846 8.746252 10 7 0 -0.105220 9.146641 15.942553 11 6 0 5.151707 7.433640 1.444597 12 6 0 4.894482 5.980048 2.920983 13 6 0 4.414071 7.548985 4.828429 14 6 0 2.914213 7.317101 5.135079 15 6 0 2.014241 8.094541 4.123087 16 6 0 1.193726 7.391133 3.236045 17 6 0 0.433842 8.105612 2.322577 18 6 0 0.417252 9.501135 2.306404 19 6 0 1.256625 10.199080 3.160036 20 6 0 2.045140 9.486332 4.023921 21 6 0 2.562528 7.842268 6.470883 22 6 0 2.206041 7.121809 7.593362 23 6 0 1.769389 5.504774 9.340490 24 6 0 1.643072 6.851461 9.725529 25 6 0 1.270716 7.321068 11.068397 26 6 0 1.070188 6.427771 12.128706 27 6 0 0.716238 6.893112 13.384941 28 6 0 0.558541 8.268829 13.596121 29 6 0 0.758771 9.171476 12.542708 30 6 0 1.111972 8.695789 11.291368 31 6 0 0.192537 8.752917 14.890565 32 1 0 5.339647 7.900357 0.486934 33 1 0 4.803676 5.067473 3.491983 34 1 0 1.168343 6.308385 3.198584 35 1 0 -0.298553 9.996244 1.649606 36 1 0 2.576523 8.920319 6.595972 37 1 0 1.619062 4.621718 9.947156 38 1 0 1.191770 5.359530 11.987098 39 1 0 0.562716 6.197433 14.202374 40 1 0 0.636298 10.235956 12.710030 41 1 0 1.268246 9.385559 10.469713 42 1 0 4.668012 8.597167 4.970541 43 1 0 4.998693 6.932063 5.515111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060603 0.000000 3 F 5.655957 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799156 4.441009 4.571679 0.966543 0.000000 6 N 6.810113 5.668609 5.611168 4.194174 4.765853 7 N 6.490654 5.410728 3.612742 4.005716 4.648597 8 N 5.286448 5.479109 3.704672 2.858752 3.632377 9 N 2.601601 7.617750 4.740276 4.200512 4.263274 10 N 9.340377 14.577878 11.584315 11.709327 11.636443 11 C 7.241155 5.501696 4.854567 4.595954 5.169854 12 C 5.540844 5.628308 4.973954 3.035177 3.737541 13 C 4.252008 5.830473 2.983212 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525935 3.617725 2.362279 2.463943 2.523165 16 C 5.027910 2.346032 3.632017 2.790917 2.478406 17 C 6.311528 1.347095 4.089987 4.177307 3.810504 18 C 7.048927 2.372397 3.624307 5.064249 4.818960 19 C 6.719477 3.629462 2.369356 4.898542 4.852065 20 C 5.545602 4.066800 1.373748 3.767673 3.882453 21 C 2.805889 5.803030 2.867073 2.393048 2.697841 22 C 1.769251 6.642371 4.177082 2.860972 2.989477 23 C 1.680796 8.372739 6.592481 4.418931 4.366419 24 C 2.560246 8.511952 6.059135 4.890758 4.877710 25 C 3.989368 9.735130 7.067093 6.350121 6.313195 26 C 4.673010 10.798787 8.420027 7.290135 7.217897 27 C 6.051737 11.974455 9.437326 8.631268 8.551726 28 C 6.758029 12.190232 9.294658 9.125738 9.065020 29 C 6.313456 11.265773 8.093164 8.402046 8.371038 30 C 5.006629 10.011844 6.888753 7.019509 7.004812 31 C 8.181775 13.498096 10.540475 10.550435 10.482274 32 H 8.287129 5.793908 5.429774 5.613578 6.125566 33 H 4.975808 6.014518 5.567988 2.730966 3.430487 34 H 4.736798 2.554546 4.532843 2.450270 1.971215 35 H 8.040358 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091035 2.197066 3.374685 3.660617 37 H 2.414055 9.141388 7.660416 5.190177 5.092499 38 H 4.382146 10.827365 8.803121 7.130237 7.042016 39 H 6.736114 12.823659 10.462713 9.411528 9.314609 40 H 7.149982 11.630170 8.229027 9.037237 9.019654 41 H 4.964120 9.353706 5.950249 6.595796 6.614296 42 H 4.915191 6.231099 2.319002 3.301506 4.064215 43 H 3.896482 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001855 6.929328 6.025303 0.000000 10 N 15.551493 14.356899 13.522651 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516456 12 C 1.320126 2.205802 1.345761 6.786719 14.303343 13 C 3.592297 2.430311 1.440389 4.667903 12.103729 14 C 4.337845 3.386830 2.477406 3.778010 11.369507 15 C 4.484955 3.304164 2.947600 4.639551 12.053996 16 C 4.470685 3.855119 3.565056 5.563309 12.892806 17 C 5.183202 4.477011 4.553468 6.595863 13.670336 18 C 5.880352 4.692809 5.039062 6.838395 13.650758 19 C 5.869887 4.233084 4.612015 6.140418 12.897868 20 C 5.192206 3.495025 3.581949 5.041734 12.115826 21 C 5.764429 4.599137 3.765501 2.377520 9.926269 22 C 6.732093 5.833488 4.842468 1.342015 8.896677 23 C 8.440679 7.954812 6.795580 2.303910 7.769466 24 C 8.856837 8.010768 6.990407 1.335829 6.853887 25 C 10.279965 9.321066 8.355240 2.435634 5.383616 26 C 11.269769 10.483313 9.437129 3.713667 4.829003 27 C 12.590082 11.707254 10.705855 4.855387 3.506361 28 C 13.001987 11.894172 11.008784 5.056403 2.591694 29 C 12.161599 10.889700 10.103484 4.214297 3.507997 30 C 10.792326 9.567207 8.752207 2.829930 4.828908 31 C 14.406507 13.246619 12.391547 6.454448 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433988 33 H 2.151099 3.232173 2.132615 6.573979 13.991197 34 H 4.291984 4.220793 3.696800 5.770767 13.118171 35 H 6.711790 5.591357 6.048742 7.763102 14.319481 36 H 6.271079 4.752665 4.175275 2.554825 9.726333 37 H 9.155207 8.850603 7.639324 3.340613 7.706677 38 H 11.112669 10.540542 9.409451 4.073002 5.627613 39 H 13.384485 12.610490 11.561228 5.818394 3.488867 40 H 12.663864 11.238513 10.557830 4.853411 3.490797 41 H 10.203373 8.824334 8.115060 2.468977 5.647608 42 H 4.204853 2.496858 2.051497 4.771775 11.977927 43 H 3.976943 3.229459 2.076827 4.558853 11.818877 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465218 2.516090 0.000000 14 C 4.317363 3.257514 1.548347 0.000000 15 C 4.177893 3.769870 2.560141 1.561567 0.000000 16 C 4.344733 3.973162 3.596002 2.563570 1.398167 17 C 4.845683 4.977290 4.736174 3.831991 2.395750 18 C 5.237586 5.728992 5.113322 4.359612 2.798074 19 C 5.075633 5.575964 4.447022 3.867065 2.435269 20 C 4.529594 4.650726 3.164235 2.587571 1.395662 21 C 5.668719 4.637635 2.492364 1.477787 2.424130 22 C 6.825064 5.510214 3.564089 2.565697 3.609128 23 C 8.803733 7.155568 5.615321 4.720236 5.829935 24 C 9.012396 7.591631 5.669793 4.785901 5.750684 25 C 10.377490 9.017226 6.990696 6.156733 7.027690 26 C 11.481322 9.980373 8.107572 7.287123 8.231604 27 C 12.749015 11.304239 9.344412 8.548163 9.429220 28 C 13.017460 11.747232 9.604983 8.834263 9.585813 29 C 12.061759 10.948375 8.689292 7.934583 8.580560 30 C 10.717807 9.578411 7.347693 6.561154 7.249817 31 C 14.391939 13.155529 10.978040 10.229300 10.940321 32 H 1.081787 3.132148 4.452946 5.275241 4.931292 33 H 3.148279 1.080315 2.845309 3.366105 4.164418 34 H 4.495538 3.750864 3.837999 2.795637 2.181880 35 H 6.026135 6.686841 6.188927 5.445016 3.883761 36 H 5.947979 5.246300 2.895055 2.195119 2.667064 37 H 9.627045 7.870231 6.525514 5.665562 6.792381 38 H 11.451085 9.812724 8.150059 7.331374 8.366565 39 H 13.614255 12.086407 10.224015 9.433930 10.358474 40 H 12.455998 11.492185 9.143906 8.431399 8.956561 41 H 10.017184 9.040487 6.715154 5.953658 6.519425 42 H 3.744334 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765265 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809680 2.400192 1.385772 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670021 4.969601 4.268683 2.993036 22 C 4.481465 5.647099 6.067362 5.479541 4.284597 23 C 6.415138 7.602575 8.202288 7.778010 6.647913 24 C 6.527371 7.605184 7.972880 7.379810 6.293849 25 C 7.833044 8.820727 9.069378 8.415778 7.410314 26 C 8.945544 9.968964 10.312590 9.731114 8.717389 27 C 10.172322 11.132196 11.385304 10.759653 9.804054 28 C 10.416573 11.275415 11.357651 10.636026 9.763160 29 C 9.485399 10.280696 10.247304 9.451897 8.621115 30 C 8.160701 9.013732 9.047695 8.270391 7.369637 31 C 11.776446 12.586959 12.608387 11.867138 11.047804 32 H 5.000557 5.242007 5.486614 5.394504 5.087177 33 H 4.300772 5.449151 6.348517 6.247012 5.236296 34 H 1.083692 2.130000 3.399084 3.891887 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837374 3.896538 2.686668 37 H 7.272523 8.466195 9.145171 8.792231 7.676635 38 H 8.983782 10.075632 10.557869 10.066899 9.009490 39 H 11.049139 12.032761 12.347053 11.765540 10.798859 40 H 9.907581 10.605590 10.431845 9.570191 8.831493 41 H 7.503949 8.289168 8.208359 7.354817 6.493224 42 H 4.066160 5.018120 5.097426 4.181102 2.926801 43 H 4.458998 5.692745 6.155122 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524176 2.221746 1.406335 0.000000 25 C 4.803911 3.604220 2.556025 1.470535 0.000000 26 C 6.019871 4.726647 3.019098 2.506585 1.400873 27 C 7.218995 5.984497 4.403884 3.775189 2.420118 28 C 7.413969 6.329536 5.216948 4.262232 2.791923 29 C 6.472047 5.549032 4.971947 3.755124 2.420680 30 C 5.105848 4.165291 3.797459 2.476987 1.401704 31 C 8.794156 7.743634 6.621195 5.691852 4.221567 32 H 6.597227 7.805571 9.842307 10.005822 11.351613 33 H 4.647158 5.271557 6.603269 7.213122 8.658091 34 H 3.873563 4.588306 6.223348 6.566682 7.935362 35 H 6.005840 7.061417 9.143270 8.881447 9.916290 36 H 1.085375 2.089662 4.455311 3.865958 4.925985 37 H 4.831826 3.483582 1.081864 2.240860 2.943640 38 H 6.202547 4.841413 2.712798 2.746675 2.167458 39 H 8.153569 6.872702 5.057050 4.651566 3.403767 40 H 6.954643 6.192116 5.917921 4.623381 3.404999 41 H 4.477449 3.778547 4.072687 2.667574 2.149547 42 H 2.693318 3.888081 6.087804 5.899802 7.096048 43 H 2.770717 3.486264 5.205677 5.384636 6.699860 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715432 2.449497 1.429644 2.451171 3.715217 32 H 12.487099 13.738597 13.958708 12.959238 11.629348 33 H 9.506962 10.858671 11.417682 10.729386 9.360756 34 H 8.931460 10.213138 10.598301 9.781497 8.437774 35 H 11.154326 12.181023 12.101148 10.975329 9.830785 36 H 6.252439 7.325322 7.314286 6.223422 4.923624 37 H 2.884831 4.218138 5.266980 5.308229 4.319966 38 H 1.084423 2.128843 3.384370 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397057 3.874991 3.394877 2.145392 1.084122 42 H 8.299997 9.451056 9.560135 8.541061 7.253137 43 H 7.708897 8.959641 9.316899 8.507587 7.182094 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836384 4.164471 0.000000 34 H 11.984587 5.223715 3.852479 0.000000 35 H 13.308269 6.126487 7.329385 4.260448 0.000000 36 H 8.632015 6.781999 5.425807 4.510811 5.821530 37 H 6.598414 10.681199 7.211776 6.970740 10.070358 38 H 4.576425 12.486570 9.235699 8.839618 11.427332 39 H 2.672291 14.623006 11.574758 11.021002 13.143240 40 H 2.674146 13.303405 11.360135 10.304198 11.102450 41 H 4.593616 10.882922 8.934979 7.896093 8.978980 42 H 10.883979 4.586869 3.829266 4.541590 6.136188 43 H 10.691762 5.131900 2.758219 4.519608 7.238242 36 37 38 39 40 36 H 0.000000 37 H 5.533999 0.000000 38 H 6.607647 2.210952 0.000000 39 H 8.326277 4.658930 2.450559 0.000000 40 H 6.548060 6.333954 4.960919 4.306063 0.000000 41 H 4.115083 4.805238 4.303163 4.959302 2.478216 42 H 2.668479 7.061656 8.473406 10.384552 8.879192 43 H 3.314865 6.033458 7.671514 9.781928 9.039528 41 42 43 41 H 0.000000 42 H 6.513130 0.000000 43 H 6.669629 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6471773303 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000104 0.000059 -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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2146 391. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2349. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2586 1219. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 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 0.000000164 0.000000124 0.000000259 2 9 -0.000001564 -0.000000438 0.000000727 3 9 -0.000000496 -0.000000124 -0.000000345 4 8 -0.000000578 -0.000000101 -0.000000027 5 1 -0.000000616 -0.000000173 0.000000286 6 7 -0.000001511 -0.000000567 -0.000000705 7 7 -0.000001229 -0.000000355 -0.000000694 8 7 -0.000000983 -0.000000262 -0.000000770 9 7 0.000000477 -0.000000012 0.000000233 10 7 0.000002578 0.000000806 0.000000438 11 6 -0.000001556 -0.000000692 -0.000000743 12 6 -0.000001169 -0.000000412 -0.000000683 13 6 -0.000000418 -0.000000195 -0.000000675 14 6 -0.000000640 -0.000000324 -0.000000104 15 6 -0.000000640 -0.000000309 0.000000088 16 6 -0.000001087 -0.000000459 0.000000248 17 6 -0.000001271 -0.000000331 0.000000420 18 6 -0.000001438 -0.000000576 0.000000218 19 6 -0.000000995 0.000000327 -0.000000001 20 6 -0.000000640 -0.000000475 -0.000000128 21 6 -0.000000169 -0.000000032 0.000000192 22 6 0.000000209 0.000000037 -0.000000148 23 6 0.000000666 0.000000230 0.000000206 24 6 0.000000888 0.000000431 -0.000000071 25 6 0.000001136 0.000000308 0.000000236 26 6 0.000001414 0.000000491 0.000000404 27 6 0.000001810 0.000000363 0.000000370 28 6 0.000001900 0.000000595 0.000000330 29 6 0.000001691 0.000000593 0.000000081 30 6 0.000001271 0.000000437 0.000000205 31 6 0.000002208 0.000000857 0.000000781 32 1 -0.000001803 -0.000000623 -0.000000901 33 1 -0.000001010 -0.000000363 -0.000000572 34 1 -0.000001041 -0.000000298 0.000000382 35 1 -0.000001362 -0.000000352 0.000000468 36 1 -0.000000057 -0.000000116 -0.000000242 37 1 0.000000795 0.000000353 0.000000338 38 1 0.000001318 0.000000516 0.000000501 39 1 0.000001986 0.000000658 0.000000599 40 1 0.000001707 0.000000568 0.000000225 41 1 0.000001063 0.000000310 0.000000136 42 1 -0.000000571 -0.000000239 -0.000000798 43 1 -0.000000436 -0.000000179 -0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002578 RMS 0.000000797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000076 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= -4.55D-13 DEPred=-2.35D-11 R= 1.94D-02 Trust test= 1.94D-02 RLast= 2.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-5.98601778D-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: 0.38613 0.61387 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 -0.00000 0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 0.00000 2.59601 R5 1.82650 0.00000 -0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 -0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 -0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 -0.00000 0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 -0.00000 0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 -0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 -0.00000 0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 -0.00000 -0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 -0.00000 0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 -0.00000 0.00000 2.58835 R31 2.60899 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.456310D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200605 5.357295 7.722657 2 9 0 -0.349920 7.417957 1.469614 3 9 0 2.952308 10.149495 4.814115 4 8 0 2.729741 5.925647 5.047759 5 1 0 1.785130 5.732435 4.980048 6 7 0 5.158137 6.088279 1.631979 7 7 0 4.906018 8.150112 2.525587 8 7 0 4.745844 7.199218 3.471110 9 7 0 1.882677 7.727844 8.746253 10 7 0 -0.105235 9.146649 15.942546 11 6 0 5.151698 7.433661 1.444590 12 6 0 4.894489 5.980066 2.920976 13 6 0 4.414075 7.548998 4.828425 14 6 0 2.914221 7.317102 5.135081 15 6 0 2.014238 8.094532 4.123091 16 6 0 1.193725 7.391115 3.236053 17 6 0 0.433832 8.105586 2.322588 18 6 0 0.417231 9.501109 2.306410 19 6 0 1.256603 10.199063 3.160037 20 6 0 2.045125 9.486323 4.023921 21 6 0 2.562535 7.842267 6.470885 22 6 0 2.206054 7.121807 7.593365 23 6 0 1.769412 5.504772 9.340495 24 6 0 1.643082 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070113 6.427767 12.128689 27 6 0 0.716158 6.893110 13.384921 28 6 0 0.558535 8.268833 13.596117 29 6 0 0.758843 9.171483 12.542722 30 6 0 1.112047 8.695794 11.291384 31 6 0 0.192527 8.752923 14.890559 32 1 0 5.339632 7.900381 0.486927 33 1 0 4.803691 5.067489 3.491974 34 1 0 1.168349 6.308367 3.198596 35 1 0 -0.298579 9.996211 1.649613 36 1 0 2.576522 8.920319 6.595972 37 1 0 1.619096 4.621715 9.947162 38 1 0 1.191631 5.359520 11.987067 39 1 0 0.562574 6.197427 14.202340 40 1 0 0.636427 10.235968 12.710057 41 1 0 1.268382 9.385567 10.469743 42 1 0 4.668007 8.597182 4.970536 43 1 0 4.998705 6.932081 5.515104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060598 0.000000 3 F 5.655957 5.436147 0.000000 4 O 2.785335 4.951203 4.236155 0.000000 5 H 2.799153 4.441009 4.571679 0.966543 0.000000 6 N 6.810117 5.668606 5.611162 4.194175 4.765854 7 N 6.490657 5.410732 3.612737 4.005718 4.648600 8 N 5.286452 5.479109 3.704668 2.858754 3.632378 9 N 2.601601 7.617742 4.740276 4.200511 4.263271 10 N 9.340379 14.577860 11.584310 11.709327 11.636439 11 C 7.241159 5.501698 4.854562 4.595956 5.169856 12 C 5.540848 5.628304 4.973950 3.035177 3.737541 13 C 4.252010 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617724 2.362279 2.463943 2.523165 16 C 5.027906 2.346032 3.632018 2.790917 2.478405 17 C 6.311524 1.347095 4.089987 4.177307 3.810504 18 C 7.048925 2.372397 3.624307 5.064249 4.818961 19 C 6.719476 3.629463 2.369356 4.898542 4.852066 20 C 5.545601 4.066800 1.373748 3.767672 3.882454 21 C 2.805889 5.803029 2.867073 2.393048 2.697841 22 C 1.769251 6.642366 4.177082 2.860972 2.989475 23 C 1.680796 8.372730 6.592481 4.418931 4.366415 24 C 2.560247 8.511941 6.059135 4.890758 4.877705 25 C 3.989369 9.735117 7.067092 6.350121 6.313190 26 C 4.673011 10.798742 8.420030 7.290134 7.217881 27 C 6.051739 11.974412 9.437327 8.631268 8.551712 28 C 6.758031 12.190216 9.294655 9.125738 9.065016 29 C 6.313457 11.265786 8.093156 8.402046 8.371043 30 C 5.006630 10.011862 6.888746 7.019509 7.004820 31 C 8.181777 13.498079 10.540471 10.550434 10.482269 32 H 8.287132 5.793911 5.429768 5.613580 6.125569 33 H 4.975814 6.014511 5.567984 2.730965 3.430485 34 H 4.736794 2.554546 4.532843 2.450270 1.971214 35 H 8.040356 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091034 2.197067 3.374685 3.660617 37 H 2.414053 9.141379 7.660416 5.190176 5.092494 38 H 4.382149 10.827297 8.803129 7.130237 7.041990 39 H 6.736116 12.823597 10.462716 9.411527 9.314588 40 H 7.149983 11.630203 8.229015 9.037237 9.019666 41 H 4.964120 9.353754 5.950237 6.595796 6.614314 42 H 4.915192 6.231101 2.319001 3.301506 4.064215 43 H 3.896486 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929328 6.025306 0.000000 10 N 15.551497 14.356898 13.522654 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205802 1.345761 6.786722 14.303349 13 C 3.592297 2.430310 1.440389 4.667906 12.103733 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484952 3.304164 2.947599 4.639548 12.053989 16 C 4.470683 3.855122 3.565056 5.563303 12.892794 17 C 5.183197 4.477013 4.553466 6.595857 13.670321 18 C 5.880345 4.692807 5.039059 6.838390 13.650744 19 C 5.869879 4.233080 4.612011 6.140416 12.897857 20 C 5.192199 3.495021 3.581945 5.041732 12.115818 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732095 5.833489 4.842470 1.342015 8.896677 23 C 8.440685 7.954816 6.795585 2.303909 7.769469 24 C 8.856842 8.010771 6.990411 1.335829 6.853888 25 C 10.279970 9.321069 8.355245 2.435634 5.383616 26 C 11.269788 10.483330 9.437150 3.713668 4.829003 27 C 12.590099 11.707268 10.705874 4.855388 3.506361 28 C 13.001991 11.894173 11.008788 5.056402 2.591694 29 C 12.161590 10.889686 10.103473 4.214294 3.507998 30 C 10.792316 9.567193 8.752194 2.829927 4.828908 31 C 14.406511 13.246619 12.391550 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433987 33 H 2.151099 3.232173 2.132615 6.573983 13.991206 34 H 4.291985 4.220798 3.696802 5.770761 13.118160 35 H 6.711780 5.591355 6.048738 7.763097 14.319465 36 H 6.271078 4.752663 4.175273 2.554825 9.726330 37 H 9.155212 8.850606 7.639328 3.340613 7.706684 38 H 11.112701 10.540573 9.409487 4.073005 5.627612 39 H 13.384510 12.610513 11.561256 5.818396 3.488867 40 H 12.663846 11.238489 10.557807 4.853408 3.490797 41 H 10.203352 8.824305 8.115031 2.468972 5.647608 42 H 4.204853 2.496857 2.051497 4.771777 11.977928 43 H 3.976944 3.229459 2.076828 4.558859 11.818886 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177892 3.769866 2.560141 1.561567 0.000000 16 C 4.344734 3.973159 3.596002 2.563570 1.398167 17 C 4.845682 4.977285 4.736174 3.831991 2.395750 18 C 5.237581 5.728985 5.113321 4.359612 2.798074 19 C 5.075626 5.575958 4.447021 3.867066 2.435269 20 C 4.529588 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510216 3.564091 2.565697 3.609126 23 C 8.803738 7.155574 5.615325 4.720236 5.829931 24 C 9.012399 7.591637 5.669798 4.785901 5.750680 25 C 10.377492 9.017232 6.990700 6.156732 7.027685 26 C 11.481339 9.980394 8.107595 7.287125 8.231590 27 C 12.749029 11.304259 9.344432 8.548165 9.429207 28 C 13.017461 11.747238 9.604987 8.834262 9.585807 29 C 12.061748 10.948366 8.689279 7.934579 8.580562 30 C 10.717795 9.578402 7.347678 6.561150 7.249820 31 C 14.391940 13.155535 10.978044 10.229299 10.940315 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845310 3.366104 4.164414 34 H 4.495542 3.750863 3.838000 2.795637 2.181880 35 H 6.026129 6.686833 6.188926 5.445016 3.883761 36 H 5.947976 5.246299 2.895055 2.195119 2.667064 37 H 9.627048 7.870236 6.525517 5.665561 6.792378 38 H 11.451115 9.812760 8.150099 7.331381 8.366546 39 H 13.614277 12.086435 10.224045 9.433933 10.358456 40 H 12.455977 11.492167 9.143881 8.431393 8.956568 41 H 10.017159 9.040463 6.715120 5.953651 6.519438 42 H 3.744334 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809681 2.400192 1.385772 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541372 4.670020 4.969601 4.268684 2.993036 22 C 4.481462 5.647095 6.067360 5.479540 4.284596 23 C 6.415131 7.602567 8.202283 7.778007 6.647911 24 C 6.527363 7.605175 7.972873 7.379805 6.293846 25 C 7.833035 8.820716 9.069368 8.415772 7.410309 26 C 8.945517 9.968929 10.312557 9.731093 8.717378 27 C 10.172296 11.132162 11.385272 10.759631 9.804042 28 C 10.416563 11.275401 11.357639 10.636017 9.763154 29 C 9.485406 10.280706 10.247314 9.451903 8.621115 30 C 8.160711 9.013747 9.047710 8.270400 7.369640 31 C 11.776435 12.586945 12.608373 11.867128 11.047797 32 H 5.000559 5.242006 5.486609 5.394496 5.087171 33 H 4.300766 5.449144 6.348510 6.247005 5.236291 34 H 1.083692 2.130000 3.399084 3.891888 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896540 2.686669 37 H 7.272516 8.466188 9.145165 8.792229 7.676633 38 H 8.983742 10.075579 10.557820 10.066869 9.009475 39 H 11.049103 12.032712 12.347007 11.765510 10.798843 40 H 9.907599 10.605616 10.431871 9.570207 8.831498 41 H 7.503977 8.289208 8.208399 7.354843 6.493235 42 H 4.066161 5.018121 5.097425 4.181101 2.926800 43 H 4.458998 5.692745 6.155122 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524176 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971949 3.755124 2.420680 30 C 5.105843 4.165289 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221567 32 H 6.597226 7.805572 9.842310 10.005824 11.351615 33 H 4.647158 5.271560 6.603277 7.213129 8.658099 34 H 3.873562 4.588302 6.223340 6.566674 7.935352 35 H 6.005840 7.061415 9.143264 8.881440 9.916279 36 H 1.085375 2.089661 4.455311 3.865958 4.925984 37 H 4.831825 3.483582 1.081864 2.240861 2.943643 38 H 6.202554 4.841418 2.712798 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954636 6.192113 5.917923 4.623381 3.405000 41 H 4.477440 3.778543 4.072689 2.667574 2.149547 42 H 2.693317 3.888082 6.087807 5.899805 7.096052 43 H 2.770718 3.486268 5.205685 5.384645 6.699869 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715432 2.449498 1.429645 2.451172 3.715218 32 H 12.487113 13.738608 13.958707 12.959226 11.629335 33 H 9.506987 10.858693 11.417691 10.729381 9.360749 34 H 8.931431 10.213111 10.598290 9.781504 8.437784 35 H 11.154288 12.180985 12.101134 10.975343 9.830804 36 H 6.252443 7.325324 7.314283 6.223414 4.923616 37 H 2.884833 4.218142 5.266985 5.308235 4.319971 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145392 1.084122 42 H 8.300022 9.451078 9.560138 8.541042 7.253117 43 H 7.708934 8.959674 9.316909 8.507572 7.182075 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836393 4.164470 0.000000 34 H 11.984577 5.223720 3.852475 0.000000 35 H 13.308253 6.126481 7.329376 4.260448 0.000000 36 H 8.632012 6.781996 5.425807 4.510810 5.821531 37 H 6.598420 10.681202 7.211783 6.970733 10.070353 38 H 4.576424 12.486597 9.235738 8.839575 11.427274 39 H 2.672291 14.623026 11.574790 11.020965 13.143185 40 H 2.674147 13.303383 11.360119 10.304217 11.102484 41 H 4.593616 10.882898 8.934957 7.896122 8.979029 42 H 10.883981 4.586868 3.829267 4.541591 6.136187 43 H 10.691771 5.131900 2.758221 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607656 2.210949 0.000000 39 H 8.326281 4.658932 2.450558 0.000000 40 H 6.548048 6.333961 4.960918 4.306063 0.000000 41 H 4.115069 4.805244 4.303163 4.959302 2.478216 42 H 2.668477 7.061658 8.473450 10.384586 8.879158 43 H 3.314866 6.033464 7.671575 9.781975 9.039496 41 42 43 41 H 0.000000 42 H 6.513086 0.000000 43 H 6.669584 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167521 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474010048 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000064 -0.000036 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2665. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2665. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2448 2226. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000144 0.000000094 0.000000263 2 9 -0.000001537 -0.000000426 0.000000705 3 9 -0.000000516 -0.000000178 -0.000000413 4 8 -0.000000593 -0.000000178 -0.000000026 5 1 -0.000000566 -0.000000153 0.000000262 6 7 -0.000001514 -0.000000554 -0.000000718 7 7 -0.000001220 -0.000000437 -0.000000807 8 7 -0.000000966 -0.000000374 -0.000000708 9 7 0.000000529 0.000000021 0.000000073 10 7 0.000002583 0.000000819 0.000000474 11 6 -0.000001533 -0.000000537 -0.000000819 12 6 -0.000001176 -0.000000402 -0.000000612 13 6 -0.000000555 -0.000000232 -0.000000612 14 6 -0.000000551 -0.000000186 -0.000000073 15 6 -0.000000667 -0.000000338 0.000000089 16 6 -0.000001063 -0.000000315 0.000000240 17 6 -0.000001314 -0.000000400 0.000000428 18 6 -0.000001362 -0.000000595 0.000000211 19 6 -0.000000956 0.000000277 0.000000058 20 6 -0.000000677 -0.000000419 -0.000000075 21 6 -0.000000164 -0.000000085 0.000000006 22 6 0.000000207 0.000000132 -0.000000023 23 6 0.000000644 0.000000237 0.000000204 24 6 0.000000783 0.000000371 0.000000113 25 6 0.000001168 0.000000350 0.000000270 26 6 0.000001453 0.000000492 0.000000363 27 6 0.000001820 0.000000506 0.000000441 28 6 0.000001914 0.000000591 0.000000316 29 6 0.000001627 0.000000562 0.000000182 30 6 0.000001251 0.000000379 0.000000190 31 6 0.000002219 0.000000804 0.000000632 32 1 -0.000001793 -0.000000631 -0.000000922 33 1 -0.000001021 -0.000000352 -0.000000534 34 1 -0.000001071 -0.000000297 0.000000393 35 1 -0.000001420 -0.000000357 0.000000462 36 1 -0.000000053 -0.000000094 -0.000000246 37 1 0.000000789 0.000000305 0.000000387 38 1 0.000001364 0.000000476 0.000000474 39 1 0.000002009 0.000000663 0.000000587 40 1 0.000001689 0.000000545 0.000000212 41 1 0.000001039 0.000000321 0.000000112 42 1 -0.000000520 -0.000000232 -0.000000797 43 1 -0.000000423 -0.000000175 -0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002583 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000047 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= 2.36D-11 DEPred=-3.46D-11 R=-6.84D-01 Trust test=-6.84D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.59225417D-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: 0.83619 0.16381 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 -0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 -0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 -0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65761 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 -0.00000 0.00000 0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 -0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 -0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 -0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 -0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 -0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 -0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 -0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 -0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.359973D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200597 5.357297 7.722656 2 9 0 -0.349910 7.417961 1.469599 3 9 0 2.952303 10.149496 4.814117 4 8 0 2.729732 5.925649 5.047758 5 1 0 1.785121 5.732438 4.980045 6 7 0 5.158138 6.088274 1.631985 7 7 0 4.906021 8.150109 2.525592 8 7 0 4.745842 7.199215 3.471115 9 7 0 1.882672 7.727845 8.746253 10 7 0 -0.105224 9.146645 15.942552 11 6 0 5.151703 7.433656 1.444596 12 6 0 4.894486 5.980063 2.920982 13 6 0 4.414070 7.548997 4.828428 14 6 0 2.914214 7.317103 5.135081 15 6 0 2.014236 8.094534 4.123087 16 6 0 1.193727 7.391118 3.236046 17 6 0 0.433838 8.105590 2.322577 18 6 0 0.417239 9.501112 2.306399 19 6 0 1.256607 10.199068 3.160031 20 6 0 2.045124 9.486325 4.023918 21 6 0 2.562527 7.842269 6.470885 22 6 0 2.206047 7.121809 7.593364 23 6 0 1.769407 5.504774 9.340494 24 6 0 1.643079 6.851461 9.725531 25 6 0 1.270719 7.321067 11.068398 26 6 0 1.070128 6.427767 12.128692 27 6 0 0.716176 6.893109 13.384927 28 6 0 0.558541 8.268831 13.596121 29 6 0 0.758833 9.171481 12.542723 30 6 0 1.112035 8.695793 11.291383 31 6 0 0.192536 8.752920 14.890564 32 1 0 5.339640 7.900375 0.486933 33 1 0 4.803684 5.067487 3.491981 34 1 0 1.168351 6.308370 3.198588 35 1 0 -0.298567 9.996215 1.649597 36 1 0 2.576514 8.920321 6.595971 37 1 0 1.619092 4.621716 9.947161 38 1 0 1.191657 5.359522 11.987072 39 1 0 0.562605 6.197426 14.202348 40 1 0 0.636408 10.235965 12.710056 41 1 0 1.268357 9.385566 10.469740 42 1 0 4.668002 8.597181 4.970539 43 1 0 4.998697 6.932080 5.515110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060604 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441010 4.571678 0.966543 0.000000 6 N 6.810113 5.668600 5.611167 4.194175 4.765854 7 N 6.490654 5.410727 3.612743 4.005718 4.648600 8 N 5.286448 5.479105 3.704671 2.858754 3.632378 9 N 2.601601 7.617752 4.740274 4.200511 4.263272 10 N 9.340378 14.577880 11.584310 11.709326 11.636442 11 C 7.241155 5.501692 4.854567 4.595956 5.169857 12 C 5.540843 5.628298 4.973952 3.035176 3.737540 13 C 4.252007 5.830472 2.983213 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525935 3.617725 2.362279 2.463943 2.523166 16 C 5.027910 2.346032 3.632018 2.790916 2.478406 17 C 6.311529 1.347095 4.089987 4.177306 3.810505 18 C 7.048929 2.372398 3.624307 5.064249 4.818961 19 C 6.719480 3.629464 2.369356 4.898543 4.852067 20 C 5.545602 4.066800 1.373748 3.767672 3.882454 21 C 2.805888 5.803032 2.867071 2.393048 2.697841 22 C 1.769251 6.642373 4.177080 2.860971 2.989476 23 C 1.680796 8.372740 6.592478 4.418930 4.366417 24 C 2.560246 8.511952 6.059132 4.890757 4.877707 25 C 3.989369 9.735130 7.067090 6.350120 6.313192 26 C 4.673010 10.798762 8.420027 7.290133 7.217885 27 C 6.051738 11.974432 9.437324 8.631267 8.551715 28 C 6.758030 12.190233 9.294653 9.125737 9.065018 29 C 6.313457 11.265798 8.093156 8.402045 8.371044 30 C 5.006630 10.011872 6.888745 7.019508 7.004820 31 C 8.181777 13.498098 10.540470 10.550434 10.482272 32 H 8.287129 5.793905 5.429774 5.613580 6.125570 33 H 4.975807 6.014506 5.567986 2.730963 3.430483 34 H 4.736799 2.554547 4.532843 2.450269 1.971216 35 H 8.040362 2.585040 4.539366 6.106358 5.797709 36 H 3.755778 6.091037 2.197064 3.374685 3.660616 37 H 2.414053 9.141390 7.660414 5.190175 5.092496 38 H 4.382147 10.827319 8.803125 7.130235 7.041995 39 H 6.736115 12.823621 10.462714 9.411526 9.314592 40 H 7.149983 11.630212 8.229015 9.037237 9.019666 41 H 4.964121 9.353758 5.950238 6.595796 6.614313 42 H 4.915189 6.231098 2.319002 3.301506 4.064215 43 H 3.896481 6.723825 3.876968 2.525771 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001855 6.929327 6.025303 0.000000 10 N 15.551493 14.356897 13.522650 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005455 15.516454 12 C 1.320126 2.205802 1.345761 6.786719 14.303343 13 C 3.592297 2.430310 1.440389 4.667902 12.103728 14 C 4.337844 3.386832 2.477406 3.778009 11.369506 15 C 4.484951 3.304164 2.947598 4.639551 12.053995 16 C 4.470678 3.855119 3.565053 5.563310 12.892806 17 C 5.183192 4.477010 4.553463 6.595865 13.670337 18 C 5.880342 4.692805 5.039057 6.838398 13.650761 19 C 5.869880 4.233081 4.612011 6.140422 12.897869 20 C 5.192200 3.495023 3.581946 5.041735 12.115825 21 C 5.764428 4.599137 3.765501 2.377520 9.926267 22 C 6.732093 5.833488 4.842467 1.342015 8.896677 23 C 8.440679 7.954812 6.795580 2.303909 7.769468 24 C 8.856837 8.010768 6.990407 1.335829 6.853888 25 C 10.279965 9.321066 8.355240 2.435634 5.383617 26 C 11.269780 10.483324 9.437142 3.713667 4.829004 27 C 12.590092 11.707263 10.705866 4.855387 3.506361 28 C 13.001987 11.894170 11.008783 5.056402 2.591694 29 C 12.161589 10.889687 10.103472 4.214295 3.507998 30 C 10.792315 9.567194 8.752194 2.829928 4.828908 31 C 14.406507 13.246617 12.391546 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955264 16.433985 33 H 2.151099 3.232173 2.132615 6.573979 13.991198 34 H 4.291979 4.220794 3.696798 5.770767 13.118171 35 H 6.711776 5.591352 6.048735 7.763107 14.319487 36 H 6.271078 4.752664 4.175274 2.554824 9.726331 37 H 9.155205 8.850602 7.639322 3.340612 7.706682 38 H 11.112690 10.540564 9.409476 4.073005 5.627612 39 H 13.384500 12.610506 11.561246 5.818395 3.488867 40 H 12.663847 11.238492 10.557809 4.853408 3.490797 41 H 10.203354 8.824310 8.115034 2.468973 5.647608 42 H 4.204853 2.496856 2.051497 4.771775 11.977924 43 H 3.976944 3.229458 2.076828 4.558853 11.818877 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769865 2.560140 1.561567 0.000000 16 C 4.344730 3.973155 3.596000 2.563569 1.398167 17 C 4.845678 4.977281 4.736172 3.831991 2.395749 18 C 5.237579 5.728982 5.113320 4.359612 2.798074 19 C 5.075627 5.575958 4.447021 3.867067 2.435270 20 C 4.529590 4.650721 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424132 22 C 6.825064 5.510213 3.564088 2.565696 3.609129 23 C 8.803733 7.155568 5.615320 4.720235 5.829934 24 C 9.012396 7.591632 5.669794 4.785900 5.750684 25 C 10.377489 9.017226 6.990696 6.156732 7.027689 26 C 11.481332 9.980385 8.107586 7.287124 8.231596 27 C 12.749023 11.304250 9.344424 8.548163 9.429213 28 C 13.017458 11.747232 9.604983 8.834262 9.585812 29 C 12.061748 10.948364 8.689278 7.934579 8.580566 30 C 10.717795 9.578400 7.347677 6.561150 7.249824 31 C 14.391937 13.155530 10.978039 10.229299 10.940321 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495537 3.750857 3.837997 2.795636 2.181880 35 H 6.026125 6.686830 6.188924 5.445016 3.883761 36 H 5.947978 5.246299 2.895055 2.195119 2.667065 37 H 9.627044 7.870229 6.525512 5.665560 6.792381 38 H 11.451105 9.812747 8.150088 7.331379 8.366552 39 H 13.614269 12.086424 10.224035 9.433932 10.358462 40 H 12.455979 11.492167 9.143882 8.431394 8.956572 41 H 10.017163 9.040465 6.715124 5.953652 6.519440 42 H 3.744333 3.331859 1.087827 2.177487 2.830778 43 H 4.104153 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541375 4.670023 4.969603 4.268686 2.993037 22 C 4.481467 5.647101 6.067365 5.479544 4.284598 23 C 6.415137 7.602575 8.202290 7.778013 6.647913 24 C 6.527370 7.605185 7.972882 7.379812 6.293850 25 C 7.833044 8.820728 9.069380 8.415781 7.410314 26 C 8.945529 9.968945 10.312573 9.731104 8.717383 27 C 10.172308 11.132179 11.385289 10.759643 9.804048 28 C 10.416573 11.275416 11.357653 10.636028 9.763160 29 C 9.485413 10.280717 10.247325 9.451911 8.621120 30 C 8.160718 9.013755 9.047719 8.270407 7.369644 31 C 11.776446 12.586960 12.608389 11.867139 11.047803 32 H 5.000556 5.242003 5.486607 5.394497 5.087174 33 H 4.300762 5.449140 6.348507 6.247005 5.236291 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942038 4.849407 4.837377 3.896542 2.686670 37 H 7.272523 8.466197 9.145173 8.792234 7.676636 38 H 8.983755 10.075597 10.557837 10.066881 9.009481 39 H 11.049117 12.032731 12.347026 11.765523 10.798850 40 H 9.907605 10.605624 10.431880 9.570214 8.831503 41 H 7.503981 8.289212 8.208403 7.354847 6.493238 42 H 4.066159 5.018118 5.097423 4.181100 2.926800 43 H 4.458996 5.692743 6.155120 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380616 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019872 4.726649 3.019099 2.506586 1.400873 27 C 7.218995 5.984498 4.403885 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472043 5.549030 4.971949 3.755124 2.420680 30 C 5.105844 4.165289 3.797461 2.476987 1.401704 31 C 8.794154 7.743634 6.621197 5.691853 4.221567 32 H 6.597227 7.805571 9.842307 10.005822 11.351613 33 H 4.647157 5.271556 6.603269 7.213122 8.658092 34 H 3.873564 4.588306 6.223347 6.566681 7.935361 35 H 6.005843 7.061421 9.143274 8.881451 9.916294 36 H 1.085375 2.089661 4.455310 3.865957 4.925984 37 H 4.831825 3.483581 1.081864 2.240861 2.943643 38 H 6.202552 4.841416 2.712798 2.746677 2.167458 39 H 8.153571 6.872703 5.057051 4.651567 3.403768 40 H 6.954637 6.192114 5.917923 4.623381 3.405000 41 H 4.477442 3.778544 4.072689 2.667574 2.149546 42 H 2.693317 3.888080 6.087803 5.899801 7.096048 43 H 2.770717 3.486264 5.205677 5.384637 6.699861 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487108 13.738604 13.958706 12.959227 11.629337 33 H 9.506976 10.858683 11.417683 10.729377 9.360746 34 H 8.931443 10.213123 10.598300 9.781512 8.437790 35 H 11.154308 12.181007 12.101153 10.975357 9.830815 36 H 6.252442 7.325323 7.314284 6.223416 4.923617 37 H 2.884832 4.218141 5.266984 5.308234 4.319970 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300013 9.451070 9.560134 8.541042 7.253117 43 H 7.708921 8.959661 9.316900 8.507568 7.182072 31 32 33 34 35 31 C 0.000000 32 H 15.319402 0.000000 33 H 12.836386 4.164470 0.000000 34 H 11.984588 5.223715 3.852469 0.000000 35 H 13.308274 6.126477 7.329373 4.260449 0.000000 36 H 8.632013 6.781998 5.425806 4.510812 5.821534 37 H 6.598419 10.681198 7.211775 6.970740 10.070363 38 H 4.576424 12.486589 9.235724 8.839588 11.427296 39 H 2.672291 14.623019 11.574778 11.020979 13.143209 40 H 2.674147 13.303387 11.360118 10.304222 11.102495 41 H 4.593617 10.882903 8.934957 7.896125 8.979035 42 H 10.883977 4.586867 3.829267 4.541589 6.136184 43 H 10.691762 5.131900 2.758222 4.519606 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607654 2.210949 0.000000 39 H 8.326281 4.658931 2.450558 0.000000 40 H 6.548051 6.333960 4.960918 4.306063 0.000000 41 H 4.115071 4.805243 4.303163 4.959302 2.478216 42 H 2.668478 7.061654 8.473439 10.384576 8.879161 43 H 3.314865 6.033456 7.671557 9.781959 9.039495 41 42 43 41 H 0.000000 42 H 6.513091 0.000000 43 H 6.669587 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167524 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473728389 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2900 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2152. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2683 2497. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000156 0.000000034 0.000000265 2 9 -0.000001521 -0.000000392 0.000000722 3 9 -0.000000564 -0.000000217 -0.000000489 4 8 -0.000000546 -0.000000204 -0.000000008 5 1 -0.000000604 -0.000000155 0.000000264 6 7 -0.000001528 -0.000000497 -0.000000690 7 7 -0.000001197 -0.000000456 -0.000000844 8 7 -0.000000993 -0.000000376 -0.000000636 9 7 0.000000494 0.000000110 0.000000139 10 7 0.000002581 0.000000826 0.000000479 11 6 -0.000001541 -0.000000540 -0.000000865 12 6 -0.000001147 -0.000000421 -0.000000640 13 6 -0.000000593 -0.000000243 -0.000000631 14 6 -0.000000492 -0.000000133 -0.000000196 15 6 -0.000000751 -0.000000276 0.000000012 16 6 -0.000001038 -0.000000260 0.000000290 17 6 -0.000001310 -0.000000407 0.000000426 18 6 -0.000001299 -0.000000482 0.000000260 19 6 -0.000000981 -0.000000008 0.000000028 20 6 -0.000000661 -0.000000335 -0.000000016 21 6 -0.000000112 -0.000000045 -0.000000182 22 6 0.000000175 0.000000065 0.000000043 23 6 0.000000635 0.000000276 0.000000266 24 6 0.000000778 0.000000220 0.000000203 25 6 0.000001167 0.000000359 0.000000249 26 6 0.000001440 0.000000516 0.000000351 27 6 0.000001804 0.000000514 0.000000439 28 6 0.000001907 0.000000599 0.000000345 29 6 0.000001642 0.000000561 0.000000203 30 6 0.000001271 0.000000348 0.000000198 31 6 0.000002231 0.000000775 0.000000572 32 1 -0.000001794 -0.000000631 -0.000000917 33 1 -0.000001022 -0.000000362 -0.000000521 34 1 -0.000001074 -0.000000291 0.000000382 35 1 -0.000001417 -0.000000367 0.000000489 36 1 -0.000000053 -0.000000026 -0.000000232 37 1 0.000000782 0.000000319 0.000000370 38 1 0.000001350 0.000000475 0.000000477 39 1 0.000001994 0.000000669 0.000000584 40 1 0.000001698 0.000000548 0.000000220 41 1 0.000001051 0.000000335 0.000000110 42 1 -0.000000517 -0.000000225 -0.000000785 43 1 -0.000000399 -0.000000197 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002581 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000028 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 DE= -2.55D-11 DEPred=-2.36D-12 R= 1.08D+01 Trust test= 1.08D+01 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-8.87419170D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 -0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 -0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 -0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 -0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 -0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 -0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 -0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00001 0.00001 3.13751 D5 -2.86446 -0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76026 0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 0.00000 0.00000 0.00000 0.00000 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-3.08171 -0.00000 0.00000 -0.00007 -0.00007 -3.08178 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13516 D87 3.13885 -0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00001 0.00001 3.13673 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-9.078607D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200629 5.357295 7.722662 2 9 0 -0.349934 7.417928 1.469636 3 9 0 2.952296 10.149494 4.814111 4 8 0 2.729761 5.925646 5.047763 5 1 0 1.785152 5.732426 4.980054 6 7 0 5.158138 6.088297 1.631969 7 7 0 4.906011 8.150128 2.525580 8 7 0 4.745847 7.199232 3.471103 9 7 0 1.882685 7.727842 8.746254 10 7 0 -0.105252 9.146656 15.942538 11 6 0 5.151690 7.433679 1.444581 12 6 0 4.894497 5.980082 2.920967 13 6 0 4.414082 7.549010 4.828419 14 6 0 2.914230 7.317101 5.135082 15 6 0 2.014236 8.094523 4.123095 16 6 0 1.193722 7.391099 3.236065 17 6 0 0.433819 8.105564 2.322603 18 6 0 0.417210 9.501086 2.306422 19 6 0 1.256582 10.199050 3.160042 20 6 0 2.045114 9.486315 4.023923 21 6 0 2.562545 7.842266 6.470887 22 6 0 2.206068 7.121806 7.593367 23 6 0 1.769430 5.504771 9.340498 24 6 0 1.643091 6.851458 9.725532 25 6 0 1.270722 7.321067 11.068396 26 6 0 1.070046 6.427763 12.128672 27 6 0 0.716086 6.893108 13.384902 28 6 0 0.558528 8.268837 13.596113 29 6 0 0.758904 9.171490 12.542733 30 6 0 1.112113 8.695799 11.291397 31 6 0 0.192514 8.752929 14.890552 32 1 0 5.339616 7.900400 0.486918 33 1 0 4.803708 5.067504 3.491966 34 1 0 1.168353 6.308351 3.198610 35 1 0 -0.298607 9.996183 1.649627 36 1 0 2.576527 8.920318 6.595972 37 1 0 1.619123 4.621713 9.947166 38 1 0 1.191509 5.359513 11.987039 39 1 0 0.562448 6.197423 14.202309 40 1 0 0.636538 10.235979 12.710079 41 1 0 1.268500 9.385574 10.469768 42 1 0 4.668006 8.597196 4.970529 43 1 0 4.998719 6.932097 5.515096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060589 0.000000 3 F 5.655957 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799151 4.441007 4.571679 0.966543 0.000000 6 N 6.810122 5.668609 5.611157 4.194176 4.765853 7 N 6.490661 5.410738 3.612733 4.005720 4.648601 8 N 5.286456 5.479113 3.704664 2.858755 3.632377 9 N 2.601600 7.617730 4.740276 4.200511 4.263269 10 N 9.340380 14.577834 11.584307 11.709327 11.636436 11 C 7.241163 5.501704 4.854556 4.595957 5.169856 12 C 5.540854 5.628305 4.973945 3.035177 3.737539 13 C 4.252015 5.830476 2.983209 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525930 3.617724 2.362279 2.463943 2.523165 16 C 5.027900 2.346032 3.632018 2.790917 2.478403 17 C 6.311517 1.347095 4.089987 4.177307 3.810503 18 C 7.048918 2.372398 3.624307 5.064249 4.818959 19 C 6.719473 3.629464 2.369356 4.898544 4.852067 20 C 5.545599 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803026 2.867073 2.393048 2.697842 22 C 1.769250 6.642358 4.177082 2.860972 2.989474 23 C 1.680796 8.372714 6.592480 4.418931 4.366411 24 C 2.560247 8.511924 6.059134 4.890758 4.877702 25 C 3.989369 9.735097 7.067091 6.350120 6.313187 26 C 4.673012 10.798695 8.420032 7.290134 7.217867 27 C 6.051740 11.974365 9.437327 8.631267 8.551699 28 C 6.758032 12.190192 9.294651 9.125738 9.065012 29 C 6.313457 11.265788 8.093149 8.402046 8.371049 30 C 5.006630 10.011869 6.888740 7.019509 7.004827 31 C 8.181779 13.498054 10.540467 10.550434 10.482266 32 H 8.287136 5.793918 5.429763 5.613582 6.125569 33 H 4.975820 6.014510 5.567981 2.730964 3.430482 34 H 4.736787 2.554546 4.532844 2.450270 1.971211 35 H 8.040349 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091033 2.197067 3.374685 3.660618 37 H 2.414052 9.141363 7.660415 5.190175 5.092490 38 H 4.382150 10.827229 8.803135 7.130237 7.041968 39 H 6.736117 12.823534 10.462719 9.411526 9.314570 40 H 7.149984 11.630223 8.229005 9.037237 9.019678 41 H 4.964121 9.353788 5.950227 6.595797 6.614332 42 H 4.915196 6.231103 2.318998 3.301506 4.064215 43 H 3.896494 6.723829 3.876966 2.525770 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001859 6.929330 6.025308 0.000000 10 N 15.551502 14.356900 13.522659 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005458 15.516458 12 C 1.320126 2.205803 1.345761 6.786726 14.303355 13 C 3.592297 2.430310 1.440389 4.667909 12.103738 14 C 4.337843 3.386831 2.477406 3.778009 11.369504 15 C 4.484950 3.304165 2.947598 4.639543 12.053980 16 C 4.470684 3.855127 3.565059 5.563295 12.892779 17 C 5.183197 4.477017 4.553468 6.595846 13.670300 18 C 5.880342 4.692808 5.039059 6.838381 13.650723 19 C 5.869876 4.233078 4.612010 6.140410 12.897841 20 C 5.192195 3.495019 3.581943 5.041728 12.115809 21 C 5.764428 4.599136 3.765501 2.377520 9.926265 22 C 6.732097 5.833490 4.842472 1.342015 8.896677 23 C 8.440691 7.954820 6.795591 2.303909 7.769471 24 C 8.856847 8.010774 6.990416 1.335829 6.853889 25 C 10.279975 9.321072 8.355250 2.435633 5.383617 26 C 11.269805 10.483346 9.437169 3.713669 4.829004 27 C 12.590115 11.707282 10.705891 4.855388 3.506362 28 C 13.001996 11.894175 11.008793 5.056401 2.591694 29 C 12.161584 10.889676 10.103464 4.214292 3.507998 30 C 10.792309 9.567182 8.752184 2.829925 4.828909 31 C 14.406516 13.246621 12.391555 6.454446 1.162050 32 H 2.151231 2.099171 3.122429 8.955266 16.433987 33 H 2.151099 3.232173 2.132615 6.573988 13.991215 34 H 4.291989 4.220805 3.696806 5.770752 13.118145 35 H 6.711777 5.591356 6.048737 7.763087 14.319440 36 H 6.271076 4.752661 4.175272 2.554824 9.726328 37 H 9.155217 8.850610 7.639332 3.340612 7.706689 38 H 11.112729 10.540601 9.409519 4.073008 5.627612 39 H 13.384532 12.610535 11.561281 5.818397 3.488867 40 H 12.663832 11.238469 10.557790 4.853405 3.490798 41 H 10.203334 8.824282 8.115008 2.468968 5.647608 42 H 4.204853 2.496856 2.051497 4.771781 11.977933 43 H 3.976945 3.229458 2.076828 4.558866 11.818897 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317362 3.257512 1.548347 0.000000 15 C 4.177891 3.769864 2.560141 1.561567 0.000000 16 C 4.344737 3.973159 3.596004 2.563570 1.398167 17 C 4.845685 4.977284 4.736175 3.831991 2.395749 18 C 5.237580 5.728982 5.113321 4.359612 2.798073 19 C 5.075624 5.575955 4.447021 3.867067 2.435271 20 C 4.529585 4.650717 3.164233 2.587571 1.395662 21 C 5.668718 4.637635 2.492365 1.477787 2.424129 22 C 6.825066 5.510218 3.564094 2.565697 3.609123 23 C 8.803742 7.155581 5.615331 4.720236 5.829926 24 C 9.012403 7.591643 5.669804 4.785901 5.750674 25 C 10.377496 9.017238 6.990707 6.156732 7.027677 26 C 11.481353 9.980414 8.107617 7.287128 8.231575 27 C 12.749042 11.304277 9.344452 8.548166 9.429192 28 C 13.017463 11.747245 9.604993 8.834261 9.585798 29 C 12.061739 10.948361 8.689270 7.934575 8.580561 30 C 10.717785 9.578394 7.347666 6.561146 7.249821 31 C 14.391942 13.155542 10.978049 10.229298 10.940306 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845310 3.366102 4.164411 34 H 4.495548 3.750866 3.838003 2.795637 2.181880 35 H 6.026127 6.686831 6.188926 5.445016 3.883761 36 H 5.947974 5.246298 2.895054 2.195119 2.667064 37 H 9.627053 7.870242 6.525521 5.665560 6.792373 38 H 11.451141 9.812792 8.150135 7.331387 8.366527 39 H 13.614297 12.086461 10.224073 9.433936 10.358437 40 H 12.455959 11.492153 9.143861 8.431388 8.956571 41 H 10.017139 9.040444 6.715093 5.953645 6.519447 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765267 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432952 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541370 4.670018 4.969599 4.268684 2.993036 22 C 4.481456 5.647088 6.067354 5.479537 4.284594 23 C 6.415121 7.602555 8.202271 7.778001 6.647907 24 C 6.527352 7.605162 7.972860 7.379798 6.293841 25 C 7.833023 8.820700 9.069353 8.415762 7.410303 26 C 8.945488 9.968891 10.312521 9.731069 8.717365 27 C 10.172268 11.132125 11.385236 10.759608 9.804029 28 C 10.416548 11.275382 11.357620 10.636003 9.763145 29 C 9.485406 10.280708 10.247315 9.451902 8.621113 30 C 8.160715 9.013752 9.047715 8.270403 7.369639 31 C 11.776420 12.586924 12.608353 11.867113 11.047788 32 H 5.000563 5.242010 5.486609 5.394493 5.087168 33 H 4.300765 5.449142 6.348506 6.247002 5.236288 34 H 1.083692 2.130000 3.399084 3.891890 3.398427 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942035 4.849403 4.837374 3.896540 2.686669 37 H 7.272506 8.466176 9.145154 8.792222 7.676629 38 H 8.983701 10.075526 10.557770 10.066838 9.009459 39 H 11.049066 12.032662 12.346959 11.765479 10.798826 40 H 9.907610 10.605632 10.431886 9.570215 8.831500 41 H 7.503998 8.289236 8.208426 7.354861 6.493243 42 H 4.066163 5.018122 5.097426 4.181101 2.926800 43 H 4.458999 5.692746 6.155122 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556027 1.470536 0.000000 26 C 6.019875 4.726650 3.019100 2.506587 1.400873 27 C 7.218998 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216953 4.262233 2.791924 29 C 6.472038 5.549028 4.971951 3.755124 2.420680 30 C 5.105839 4.165287 3.797464 2.476987 1.401704 31 C 8.794152 7.743634 6.621200 5.691853 4.221568 32 H 6.597226 7.805572 9.842314 10.005827 11.351617 33 H 4.647159 5.271564 6.603285 7.213137 8.658108 34 H 3.873560 4.588295 6.223329 6.566662 7.935339 35 H 6.005838 7.061408 9.143252 8.881426 9.916262 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831824 3.483581 1.081864 2.240861 2.943646 38 H 6.202559 4.841421 2.712798 2.746678 2.167458 39 H 8.153575 6.872705 5.057052 4.651567 3.403768 40 H 6.954630 6.192111 5.917926 4.623381 3.405000 41 H 4.477433 3.778540 4.072691 2.667574 2.149547 42 H 2.693317 3.888084 6.087813 5.899811 7.096057 43 H 2.770720 3.486274 5.205696 5.384656 6.699881 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418012 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487126 13.738620 13.958708 12.959216 11.629325 33 H 9.507009 10.858714 11.417700 10.729377 9.360744 34 H 8.931401 10.213082 10.598276 9.781506 8.437788 35 H 11.154246 12.180943 12.101112 10.975345 9.830811 36 H 6.252446 7.325326 7.314281 6.223408 4.923609 37 H 2.884834 4.218144 5.266990 5.308240 4.319976 38 H 1.084423 2.128841 3.384369 3.876482 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300046 9.451099 9.560143 8.541029 7.253101 43 H 7.708969 8.959705 9.316920 8.507561 7.182061 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836403 4.164470 0.000000 34 H 11.984562 5.223727 3.852475 0.000000 35 H 13.308230 6.126480 7.329373 4.260448 0.000000 36 H 8.632010 6.781994 5.425806 4.510809 5.821530 37 H 6.598425 10.681206 7.211791 6.970721 10.070341 38 H 4.576423 12.486620 9.235774 8.839532 11.427215 39 H 2.672291 14.623044 11.574819 11.020926 13.143128 40 H 2.674147 13.303365 11.360107 10.304229 11.102504 41 H 4.593617 10.882878 8.934940 7.896143 8.979062 42 H 10.883986 4.586867 3.829267 4.541594 6.136187 43 H 10.691783 5.131900 2.758223 4.519610 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607663 2.210946 0.000000 39 H 8.326285 4.658933 2.450557 0.000000 40 H 6.548039 6.333967 4.960918 4.306063 0.000000 41 H 4.115057 4.805249 4.303163 4.959302 2.478216 42 H 2.668475 7.061662 8.473491 10.384617 8.879131 43 H 3.314865 6.033473 7.671631 9.782020 9.039471 41 42 43 41 H 0.000000 42 H 6.513050 0.000000 43 H 6.669548 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167517 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6476383169 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.000068 -0.000039 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 414. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3003 2914. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 414. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2482 1735. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000162 0.000000048 0.000000174 2 9 -0.000001499 -0.000000388 0.000000725 3 9 -0.000000536 -0.000000240 -0.000000474 4 8 -0.000000572 -0.000000233 -0.000000033 5 1 -0.000000556 -0.000000134 0.000000247 6 7 -0.000001516 -0.000000540 -0.000000720 7 7 -0.000001216 -0.000000478 -0.000000887 8 7 -0.000000953 -0.000000417 -0.000000661 9 7 0.000000562 0.000000196 -0.000000039 10 7 0.000002580 0.000000836 0.000000517 11 6 -0.000001524 -0.000000451 -0.000000845 12 6 -0.000001170 -0.000000414 -0.000000609 13 6 -0.000000671 -0.000000255 -0.000000605 14 6 -0.000000455 -0.000000103 -0.000000137 15 6 -0.000000757 -0.000000251 0.000000035 16 6 -0.000001043 -0.000000242 0.000000254 17 6 -0.000001325 -0.000000328 0.000000401 18 6 -0.000001169 -0.000000342 0.000000365 19 6 -0.000000996 -0.000000437 0.000000036 20 6 -0.000000778 -0.000000127 -0.000000104 21 6 -0.000000131 -0.000000097 -0.000000208 22 6 0.000000186 0.000000140 0.000000085 23 6 0.000000621 0.000000225 0.000000280 24 6 0.000000691 0.000000223 0.000000322 25 6 0.000001175 0.000000406 0.000000299 26 6 0.000001457 0.000000478 0.000000354 27 6 0.000001798 0.000000638 0.000000508 28 6 0.000001910 0.000000599 0.000000359 29 6 0.000001595 0.000000537 0.000000289 30 6 0.000001254 0.000000353 0.000000179 31 6 0.000002252 0.000000732 0.000000441 32 1 -0.000001786 -0.000000637 -0.000000929 33 1 -0.000001031 -0.000000354 -0.000000497 34 1 -0.000001088 -0.000000311 0.000000401 35 1 -0.000001435 -0.000000403 0.000000482 36 1 -0.000000055 -0.000000015 -0.000000231 37 1 0.000000776 0.000000233 0.000000444 38 1 0.000001397 0.000000432 0.000000449 39 1 0.000002021 0.000000671 0.000000570 40 1 0.000001685 0.000000524 0.000000202 41 1 0.000001033 0.000000336 0.000000084 42 1 -0.000000487 -0.000000220 -0.000000790 43 1 -0.000000408 -0.000000189 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002580 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000028 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= -3.77D-11 DEPred=-9.08D-12 R= 4.16D+00 Trust test= 4.16D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.37488977D-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: 0.40684 0.59316 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 -0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 -0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 -0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 0.00000 2.79261 R23 2.64215 0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 -0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 -0.00000 0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 -0.00000 0.00000 -0.00000 2.58835 R31 2.60899 0.00000 -0.00000 0.00000 -0.00000 2.60899 R32 2.05106 0.00000 -0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 -0.00000 0.00000 2.04443 R35 2.77891 -0.00000 -0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 -0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 -0.00000 0.00000 2.04926 R40 2.64701 -0.00000 -0.00000 0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 -0.00000 0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 -0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 -0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 -0.00000 0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 -0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 0.00000 -0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 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-0.00360 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 -0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.191053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200610 5.357296 7.722658 2 9 0 -0.349922 7.417947 1.469618 3 9 0 2.952302 10.149495 4.814114 4 8 0 2.729747 5.925647 5.047760 5 1 0 1.785136 5.732433 4.980048 6 7 0 5.158138 6.088283 1.631978 7 7 0 4.906017 8.150117 2.525586 8 7 0 4.745845 7.199222 3.471109 9 7 0 1.882678 7.727844 8.746253 10 7 0 -0.105237 9.146650 15.942545 11 6 0 5.151698 7.433665 1.444588 12 6 0 4.894492 5.980071 2.920975 13 6 0 4.414076 7.549003 4.828424 14 6 0 2.914222 7.317102 5.135081 15 6 0 2.014237 8.094529 4.123091 16 6 0 1.193724 7.391110 3.236056 17 6 0 0.433829 8.105579 2.322590 18 6 0 0.417225 9.501102 2.306412 19 6 0 1.256596 10.199060 3.160038 20 6 0 2.045121 9.486321 4.023921 21 6 0 2.562537 7.842268 6.470885 22 6 0 2.206057 7.121807 7.593365 23 6 0 1.769416 5.504773 9.340495 24 6 0 1.643084 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070094 6.427765 12.128683 27 6 0 0.716138 6.893109 13.384916 28 6 0 0.558535 8.268834 13.596117 29 6 0 0.758862 9.171485 12.542726 30 6 0 1.112067 8.695796 11.291388 31 6 0 0.192525 8.752924 14.890558 32 1 0 5.339629 7.900385 0.486925 33 1 0 4.803696 5.067494 3.491974 34 1 0 1.168351 6.308362 3.198598 35 1 0 -0.298587 9.996202 1.649615 36 1 0 2.576522 8.920319 6.595972 37 1 0 1.619102 4.621715 9.947163 38 1 0 1.191595 5.359518 11.987058 39 1 0 0.562539 6.197425 14.202331 40 1 0 0.636461 10.235971 12.710065 41 1 0 1.268416 9.385569 10.469751 42 1 0 4.668005 8.597187 4.970534 43 1 0 4.998708 6.932087 5.515103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060595 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799153 4.441008 4.571678 0.966543 0.000000 6 N 6.810118 5.668606 5.611162 4.194175 4.765852 7 N 6.490658 5.410733 3.612738 4.005719 4.648599 8 N 5.286453 5.479110 3.704668 2.858754 3.632377 9 N 2.601601 7.617740 4.740275 4.200511 4.263271 10 N 9.340379 14.577856 11.584309 11.709327 11.636440 11 C 7.241159 5.501699 4.854562 4.595956 5.169855 12 C 5.540849 5.628304 4.973949 3.035177 3.737539 13 C 4.252011 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525932 3.617725 2.362279 2.463943 2.523165 16 C 5.027904 2.346032 3.632018 2.790917 2.478404 17 C 6.311522 1.347095 4.089987 4.177307 3.810503 18 C 7.048922 2.372398 3.624307 5.064249 4.818959 19 C 6.719475 3.629464 2.369356 4.898544 4.852067 20 C 5.545600 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803028 2.867072 2.393048 2.697842 22 C 1.769250 6.642365 4.177081 2.860972 2.989476 23 C 1.680796 8.372726 6.592479 4.418930 4.366415 24 C 2.560246 8.511937 6.059134 4.890757 4.877705 25 C 3.989369 9.735113 7.067090 6.350120 6.313191 26 C 4.673011 10.798730 8.420029 7.290133 7.217878 27 C 6.051739 11.974400 9.437326 8.631267 8.551709 28 C 6.758031 12.190212 9.294653 9.125738 9.065016 29 C 6.313457 11.265790 8.093153 8.402046 8.371047 30 C 5.006630 10.011867 6.888743 7.019509 7.004824 31 C 8.181778 13.498075 10.540469 10.550434 10.482270 32 H 8.287133 5.793913 5.429769 5.613581 6.125568 33 H 4.975814 6.014510 5.567984 2.730964 3.430482 34 H 4.736792 2.554546 4.532843 2.450270 1.971213 35 H 8.040354 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091034 2.197066 3.374685 3.660618 37 H 2.414053 9.141375 7.660415 5.190175 5.092494 38 H 4.382148 10.827278 8.803129 7.130236 7.041985 39 H 6.736116 12.823581 10.462716 9.411526 9.314583 40 H 7.149983 11.630213 8.229011 9.037237 9.019671 41 H 4.964121 9.353767 5.950234 6.595797 6.614321 42 H 4.915193 6.231101 2.319000 3.301506 4.064215 43 H 3.896488 6.723828 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929329 6.025306 0.000000 10 N 15.551497 14.356899 13.522655 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516457 12 C 1.320126 2.205802 1.345761 6.786722 14.303349 13 C 3.592297 2.430310 1.440389 4.667906 12.103733 14 C 4.337844 3.386831 2.477406 3.778010 11.369505 15 C 4.484951 3.304165 2.947599 4.639547 12.053987 16 C 4.470682 3.855123 3.565057 5.563302 12.892792 17 C 5.183197 4.477014 4.553467 6.595854 13.670318 18 C 5.880344 4.692808 5.039059 6.838388 13.650741 19 C 5.869880 4.233081 4.612012 6.140415 12.897854 20 C 5.192199 3.495022 3.581945 5.041731 12.115817 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732095 5.833489 4.842470 1.342015 8.896677 23 C 8.440685 7.954816 6.795585 2.303909 7.769469 24 C 8.856842 8.010771 6.990412 1.335829 6.853888 25 C 10.279970 9.321069 8.355245 2.435633 5.383617 26 C 11.269791 10.483334 9.437154 3.713668 4.829004 27 C 12.590102 11.707272 10.705877 4.855388 3.506362 28 C 13.001991 11.894173 11.008788 5.056402 2.591694 29 C 12.161587 10.889683 10.103470 4.214294 3.507998 30 C 10.792313 9.567190 8.752191 2.829927 4.828909 31 C 14.406512 13.246619 12.391551 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433987 33 H 2.151099 3.232173 2.132615 6.573983 13.991206 34 H 4.291985 4.220800 3.696803 5.770760 13.118158 35 H 6.711780 5.591355 6.048738 7.763095 14.319462 36 H 6.271077 4.752663 4.175273 2.554825 9.726330 37 H 9.155211 8.850606 7.639328 3.340612 7.706685 38 H 11.112707 10.540580 9.409494 4.073006 5.627612 39 H 13.384514 12.610519 11.561261 5.818396 3.488867 40 H 12.663842 11.238483 10.557802 4.853407 3.490798 41 H 10.203346 8.824299 8.115024 2.468971 5.647608 42 H 4.204853 2.496857 2.051497 4.771778 11.977929 43 H 3.976944 3.229458 2.076828 4.558860 11.818887 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769866 2.560141 1.561567 0.000000 16 C 4.344735 3.973158 3.596002 2.563570 1.398167 17 C 4.845683 4.977285 4.736174 3.831991 2.395749 18 C 5.237582 5.728984 5.113321 4.359612 2.798074 19 C 5.075628 5.575958 4.447022 3.867067 2.435271 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510216 3.564091 2.565697 3.609125 23 C 8.803738 7.155575 5.615326 4.720236 5.829929 24 C 9.012400 7.591637 5.669799 4.785901 5.750679 25 C 10.377493 9.017232 6.990701 6.156732 7.027683 26 C 11.481342 9.980398 8.107600 7.287125 8.231586 27 C 12.749032 11.304262 9.344437 8.548165 9.429203 28 C 13.017461 11.747238 9.604988 8.834262 9.585805 29 C 12.061745 10.948363 8.689275 7.934578 8.580563 30 C 10.717792 9.578398 7.347674 6.561149 7.249821 31 C 14.391940 13.155536 10.978045 10.229298 10.940313 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164413 34 H 4.495543 3.750863 3.838001 2.795637 2.181880 35 H 6.026129 6.686833 6.188926 5.445016 3.883761 36 H 5.947976 5.246298 2.895054 2.195119 2.667064 37 H 9.627048 7.870236 6.525517 5.665560 6.792376 38 H 11.451121 9.812767 8.150108 7.331382 8.366540 39 H 13.614282 12.086441 10.224052 9.433934 10.358450 40 H 12.455972 11.492162 9.143874 8.431392 8.956570 41 H 10.017154 9.040457 6.715112 5.953649 6.519442 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541372 4.670020 4.969600 4.268684 2.993036 22 C 4.481461 5.647094 6.067358 5.479540 4.284595 23 C 6.415128 7.602564 8.202279 7.778006 6.647909 24 C 6.527361 7.605172 7.972870 7.379804 6.293845 25 C 7.833033 8.820713 9.069365 8.415770 7.410308 26 C 8.945510 9.968919 10.312547 9.731087 8.717374 27 C 10.172289 11.132153 11.385263 10.759625 9.804038 28 C 10.416560 11.275398 11.357635 10.636014 9.763152 29 C 9.485408 10.280709 10.247316 9.451904 8.621115 30 C 8.160714 9.013750 9.047713 8.270402 7.369640 31 C 11.776433 12.586942 12.608370 11.867125 11.047795 32 H 5.000561 5.242008 5.486610 5.394498 5.087172 33 H 4.300765 5.449143 6.348508 6.247005 5.236290 34 H 1.083692 2.130000 3.399084 3.891890 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837374 3.896540 2.686669 37 H 7.272513 8.466185 9.145162 8.792227 7.676632 38 H 8.983730 10.075564 10.557806 10.066860 9.009470 39 H 11.049094 12.032699 12.346994 11.765502 10.798838 40 H 9.907604 10.605624 10.431878 9.570211 8.831500 41 H 7.503986 8.289218 8.208409 7.354850 6.493239 42 H 4.066161 5.018121 5.097425 4.181102 2.926800 43 H 4.458998 5.692745 6.155121 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470535 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791924 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805572 9.842311 10.005825 11.351615 33 H 4.647158 5.271560 6.603277 7.213129 8.658100 34 H 3.873562 4.588300 6.223337 6.566671 7.935350 35 H 6.005840 7.061413 9.143260 8.881436 9.916276 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202555 4.841418 2.712797 2.746677 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477439 3.778542 4.072690 2.667574 2.149547 42 H 2.693317 3.888082 6.087809 5.899807 7.096053 43 H 2.770718 3.486269 5.205687 5.384647 6.699871 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487116 13.738611 13.958707 12.959223 11.629333 33 H 9.506990 10.858697 11.417691 10.729378 9.360746 34 H 8.931423 10.213104 10.598288 9.781507 8.437787 35 H 11.154277 12.180975 12.101131 10.975347 9.830809 36 H 6.252443 7.325324 7.314283 6.223413 4.923614 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300028 9.451083 9.560139 8.541038 7.253112 43 H 7.708942 8.959681 9.316910 8.507567 7.182069 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836394 4.164470 0.000000 34 H 11.984575 5.223721 3.852474 0.000000 35 H 13.308250 6.126482 7.329375 4.260448 0.000000 36 H 8.632012 6.781996 5.425806 4.510810 5.821531 37 H 6.598421 10.681202 7.211783 6.970730 10.070350 38 H 4.576424 12.486602 9.235746 8.839562 11.427257 39 H 2.672291 14.623030 11.574796 11.020955 13.143170 40 H 2.674147 13.303379 11.360114 10.304223 11.102493 41 H 4.593617 10.882893 8.934951 7.896131 8.979041 42 H 10.883982 4.586868 3.829267 4.541592 6.136186 43 H 10.691772 5.131900 2.758222 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607658 2.210947 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548046 6.333963 4.960918 4.306063 0.000000 41 H 4.115066 4.805246 4.303163 4.959302 2.478216 42 H 2.668476 7.061659 8.473461 10.384594 8.879150 43 H 3.314865 6.033466 7.671589 9.781986 9.039487 41 42 43 41 H 0.000000 42 H 6.513075 0.000000 43 H 6.669572 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167520 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474701890 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000040 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1785. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2490 1755. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1785. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3396 2693. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000218 0.000000097 0.000000016 2 9 -0.000001531 -0.000000389 0.000000731 3 9 -0.000000520 -0.000000221 -0.000000456 4 8 -0.000000564 -0.000000164 -0.000000011 5 1 -0.000000600 -0.000000169 0.000000266 6 7 -0.000001510 -0.000000540 -0.000000762 7 7 -0.000001228 -0.000000519 -0.000000756 8 7 -0.000000967 -0.000000316 -0.000000716 9 7 0.000000562 0.000000346 -0.000000145 10 7 0.000002565 0.000000842 0.000000525 11 6 -0.000001538 -0.000000528 -0.000000829 12 6 -0.000001165 -0.000000355 -0.000000577 13 6 -0.000000590 -0.000000258 -0.000000672 14 6 -0.000000464 -0.000000095 -0.000000188 15 6 -0.000000875 -0.000000127 -0.000000101 16 6 -0.000001000 -0.000000271 0.000000345 17 6 -0.000001222 -0.000000254 0.000000457 18 6 -0.000001095 -0.000000085 0.000000472 19 6 -0.000001024 -0.000000947 -0.000000003 20 6 -0.000000883 -0.000000062 -0.000000225 21 6 -0.000000095 -0.000000044 -0.000000225 22 6 0.000000165 0.000000033 0.000000071 23 6 0.000000621 0.000000092 0.000000355 24 6 0.000000753 0.000000214 0.000000319 25 6 0.000001138 0.000000446 0.000000319 26 6 0.000001384 0.000000410 0.000000570 27 6 0.000001749 0.000000807 0.000000527 28 6 0.000001867 0.000000632 0.000000487 29 6 0.000001603 0.000000396 0.000000429 30 6 0.000001254 0.000000524 0.000000235 31 6 0.000002354 0.000000622 0.000000154 32 1 -0.000001793 -0.000000633 -0.000000925 33 1 -0.000001023 -0.000000379 -0.000000520 34 1 -0.000001075 -0.000000291 0.000000385 35 1 -0.000001407 -0.000000422 0.000000505 36 1 -0.000000053 -0.000000035 -0.000000218 37 1 0.000000752 0.000000167 0.000000493 38 1 0.000001359 0.000000407 0.000000425 39 1 0.000001999 0.000000670 0.000000514 40 1 0.000001726 0.000000511 0.000000177 41 1 0.000001076 0.000000328 0.000000070 42 1 -0.000000518 -0.000000245 -0.000000783 43 1 -0.000000405 -0.000000193 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002565 RMS 0.000000796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000066 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= 3.41D-11 DEPred=-1.19D-11 R=-2.86D+00 Trust test=-2.86D+00 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-4.49519568D-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: 0.40844 0.59156 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 -0.00000 0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 -0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 -0.00000 0.00000 0.00000 2.65760 R7 2.56698 -0.00000 -0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 -0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 -0.00000 0.00000 -0.00000 2.72194 R13 2.53604 0.00000 -0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 -0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 -0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 -0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 -0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 -0.00000 -0.00000 0.00000 -0.00000 2.05569 R20 2.06483 0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 -0.00000 -0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 0.00000 2.64215 R24 2.63742 -0.00000 -0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 0.00000 -0.00000 2.62007 R26 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 -0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 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1.78573 0.00000 -0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 -0.00000 -0.00000 0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 -0.00000 0.00000 2.15149 A11 2.12136 0.00000 -0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 -0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 -0.00000 0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 -0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 -0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 -0.00000 0.00000 1.90907 A18 1.92257 -0.00000 -0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 -0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.286576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200620 5.357295 7.722660 2 9 0 -0.349929 7.417935 1.469629 3 9 0 2.952299 10.149494 4.814112 4 8 0 2.729756 5.925646 5.047761 5 1 0 1.785146 5.732429 4.980051 6 7 0 5.158139 6.088292 1.631972 7 7 0 4.906014 8.150124 2.525582 8 7 0 4.745846 7.199228 3.471105 9 7 0 1.882682 7.727843 8.746254 10 7 0 -0.105244 9.146654 15.942541 11 6 0 5.151694 7.433674 1.444584 12 6 0 4.894496 5.980078 2.920970 13 6 0 4.414080 7.549007 4.828421 14 6 0 2.914228 7.317102 5.135082 15 6 0 2.014237 8.094525 4.123094 16 6 0 1.193723 7.391103 3.236061 17 6 0 0.433823 8.105569 2.322598 18 6 0 0.417215 9.501092 2.306419 19 6 0 1.256586 10.199053 3.160041 20 6 0 2.045116 9.486317 4.023923 21 6 0 2.562542 7.842266 6.470886 22 6 0 2.206063 7.121806 7.593366 23 6 0 1.769422 5.504772 9.340497 24 6 0 1.643087 6.851459 9.725531 25 6 0 1.270721 7.321067 11.068396 26 6 0 1.070065 6.427764 12.128676 27 6 0 0.716107 6.893109 13.384908 28 6 0 0.558531 8.268836 13.596114 29 6 0 0.758887 9.171488 12.542731 30 6 0 1.112094 8.695798 11.291393 31 6 0 0.192520 8.752927 14.890555 32 1 0 5.339622 7.900395 0.486921 33 1 0 4.803704 5.067500 3.491969 34 1 0 1.168353 6.308356 3.198605 35 1 0 -0.298601 9.996190 1.649624 36 1 0 2.576526 8.920318 6.595972 37 1 0 1.619112 4.621714 9.947165 38 1 0 1.191542 5.359515 11.987046 39 1 0 0.562484 6.197424 14.202318 40 1 0 0.636509 10.235976 12.710073 41 1 0 1.268466 9.385572 10.469761 42 1 0 4.668006 8.597192 4.970531 43 1 0 4.998715 6.932093 5.515099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060591 0.000000 3 F 5.655957 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799152 4.441007 4.571679 0.966543 0.000000 6 N 6.810122 5.668608 5.611159 4.194176 4.765852 7 N 6.490660 5.410736 3.612734 4.005719 4.648600 8 N 5.286456 5.479112 3.704666 2.858754 3.632377 9 N 2.601601 7.617734 4.740276 4.200511 4.263270 10 N 9.340380 14.577844 11.584308 11.709327 11.636439 11 C 7.241163 5.501702 4.854558 4.595957 5.169856 12 C 5.540853 5.628305 4.973947 3.035177 3.737539 13 C 4.252014 5.830475 2.983210 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525931 3.617725 2.362279 2.463943 2.523164 16 C 5.027901 2.346032 3.632018 2.790917 2.478403 17 C 6.311518 1.347095 4.089987 4.177307 3.810502 18 C 7.048919 2.372398 3.624307 5.064249 4.818959 19 C 6.719473 3.629463 2.369356 4.898543 4.852066 20 C 5.545599 4.066800 1.373748 3.767673 3.882453 21 C 2.805889 5.803027 2.867073 2.393048 2.697842 22 C 1.769250 6.642360 4.177082 2.860972 2.989475 23 C 1.680796 8.372718 6.592481 4.418931 4.366413 24 C 2.560247 8.511929 6.059135 4.890758 4.877704 25 C 3.989369 9.735103 7.067091 6.350121 6.313189 26 C 4.673012 10.798709 8.420031 7.290134 7.217872 27 C 6.051740 11.974379 9.437327 8.631268 8.551705 28 C 6.758032 12.190201 9.294652 9.125738 9.065015 29 C 6.313457 11.265789 8.093151 8.402046 8.371049 30 C 5.006630 10.011868 6.888741 7.019510 7.004827 31 C 8.181778 13.498063 10.540468 10.550435 10.482269 32 H 8.287136 5.793916 5.429764 5.613582 6.125569 33 H 4.975819 6.014510 5.567982 2.730964 3.430482 34 H 4.736789 2.554546 4.532843 2.450270 1.971211 35 H 8.040350 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091033 2.197067 3.374685 3.660618 37 H 2.414053 9.141367 7.660416 5.190176 5.092492 38 H 4.382149 10.827248 8.803133 7.130237 7.041976 39 H 6.736117 12.823553 10.462718 9.411527 9.314576 40 H 7.149984 11.630220 8.229008 9.037237 9.019676 41 H 4.964121 9.353780 5.950230 6.595798 6.614329 42 H 4.915196 6.231102 2.319000 3.301506 4.064215 43 H 3.896493 6.723828 3.876967 2.525770 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001859 6.929330 6.025308 0.000000 10 N 15.551500 14.356899 13.522657 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005458 15.516458 12 C 1.320126 2.205802 1.345761 6.786725 14.303353 13 C 3.592297 2.430310 1.440389 4.667908 12.103736 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484951 3.304165 2.947599 4.639544 12.053983 16 C 4.470683 3.855125 3.565058 5.563297 12.892785 17 C 5.183197 4.477016 4.553468 6.595849 13.670307 18 C 5.880344 4.692809 5.039059 6.838383 13.650729 19 C 5.869878 4.233080 4.612011 6.140411 12.897845 20 C 5.192197 3.495020 3.581944 5.041729 12.115811 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732097 5.833490 4.842472 1.342015 8.896677 23 C 8.440690 7.954820 6.795590 2.303909 7.769470 24 C 8.856846 8.010773 6.990415 1.335829 6.853889 25 C 10.279974 9.321071 8.355248 2.435633 5.383617 26 C 11.269800 10.483341 9.437164 3.713669 4.829003 27 C 12.590110 11.707278 10.705886 4.855388 3.506361 28 C 13.001995 11.894174 11.008791 5.056402 2.591694 29 C 12.161586 10.889679 10.103467 4.214293 3.507998 30 C 10.792311 9.567185 8.752187 2.829926 4.828908 31 C 14.406515 13.246620 12.391553 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955266 16.433987 33 H 2.151099 3.232173 2.132615 6.573987 13.991212 34 H 4.291987 4.220803 3.696805 5.770755 13.118151 35 H 6.711780 5.591357 6.048738 7.763089 14.319447 36 H 6.271076 4.752661 4.175272 2.554824 9.726328 37 H 9.155217 8.850609 7.639332 3.340613 7.706687 38 H 11.112721 10.540593 9.409510 4.073007 5.627612 39 H 13.384526 12.610529 11.561274 5.818396 3.488867 40 H 12.663836 11.238474 10.557794 4.853406 3.490798 41 H 10.203339 8.824288 8.115015 2.468969 5.647608 42 H 4.204853 2.496856 2.051497 4.771780 11.977931 43 H 3.976944 3.229458 2.076828 4.558864 11.818893 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344736 3.973159 3.596003 2.563570 1.398167 17 C 4.845684 4.977285 4.736175 3.831991 2.395750 18 C 5.237582 5.728984 5.113322 4.359612 2.798074 19 C 5.075626 5.575956 4.447021 3.867067 2.435270 20 C 4.529587 4.650718 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424129 22 C 6.825066 5.510218 3.564093 2.565697 3.609123 23 C 8.803742 7.155580 5.615331 4.720237 5.829927 24 C 9.012402 7.591642 5.669803 4.785901 5.750676 25 C 10.377495 9.017237 6.990705 6.156732 7.027679 26 C 11.481349 9.980408 8.107610 7.287127 8.231579 27 C 12.749039 11.304272 9.344446 8.548166 9.429196 28 C 13.017463 11.747243 9.604991 8.834261 9.585801 29 C 12.061742 10.948362 8.689272 7.934576 8.580561 30 C 10.717788 9.578397 7.347670 6.561148 7.249821 31 C 14.391941 13.155540 10.978047 10.229298 10.940309 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495546 3.750865 3.838002 2.795637 2.181880 35 H 6.026130 6.686832 6.188927 5.445016 3.883761 36 H 5.947975 5.246298 2.895054 2.195119 2.667064 37 H 9.627052 7.870242 6.525521 5.665561 6.792374 38 H 11.451133 9.812783 8.150125 7.331385 8.366532 39 H 13.614292 12.086454 10.224065 9.433935 10.358442 40 H 12.455964 11.492157 9.143866 8.431389 8.956571 41 H 10.017145 9.040450 6.715101 5.953647 6.519445 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385772 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541370 4.670018 4.969599 4.268683 2.993036 22 C 4.481457 5.647090 6.067355 5.479537 4.284594 23 C 6.415123 7.602558 8.202273 7.778001 6.647907 24 C 6.527355 7.605165 7.972863 7.379799 6.293842 25 C 7.833027 8.820705 9.069357 8.415764 7.410304 26 C 8.945497 9.968902 10.312531 9.731075 8.717368 27 C 10.172276 11.132136 11.385246 10.759614 9.804032 28 C 10.416553 11.275388 11.357625 10.636007 9.763148 29 C 9.485407 10.280708 10.247315 9.451902 8.621113 30 C 8.160715 9.013751 9.047714 8.270401 7.369639 31 C 11.776425 12.586931 12.608359 11.867117 11.047790 32 H 5.000563 5.242010 5.486610 5.394495 5.087170 33 H 4.300765 5.449142 6.348507 6.247003 5.236289 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942035 4.849404 4.837374 3.896540 2.686669 37 H 7.272509 8.466179 9.145156 8.792223 7.676630 38 H 8.983713 10.075541 10.557783 10.066846 9.009463 39 H 11.049077 12.032677 12.346972 11.765487 10.798830 40 H 9.907608 10.605629 10.431882 9.570213 8.831499 41 H 7.503993 8.289229 8.208418 7.354855 6.493241 42 H 4.066163 5.018122 5.097426 4.181102 2.926801 43 H 4.458998 5.692745 6.155122 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524176 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019100 2.506587 1.400873 27 C 7.218997 5.984499 4.403886 3.775191 2.420118 28 C 7.413966 6.329536 5.216952 4.262233 2.791924 29 C 6.472040 5.549029 4.971951 3.755124 2.420680 30 C 5.105840 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805573 9.842314 10.005827 11.351617 33 H 4.647159 5.271563 6.603283 7.213135 8.658106 34 H 3.873560 4.588297 6.223332 6.566666 7.935344 35 H 6.005838 7.061409 9.143253 8.881428 9.916266 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202558 4.841420 2.712797 2.746678 2.167458 39 H 8.153574 6.872705 5.057051 4.651567 3.403768 40 H 6.954632 6.192111 5.917925 4.623381 3.405000 41 H 4.477436 3.778541 4.072691 2.667574 2.149547 42 H 2.693317 3.888084 6.087812 5.899810 7.096056 43 H 2.770719 3.486272 5.205694 5.384653 6.699878 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487123 13.738617 13.958708 12.959219 11.629329 33 H 9.507003 10.858708 11.417697 10.729378 9.360745 34 H 8.931410 10.213091 10.598281 9.781507 8.437788 35 H 11.154257 12.180954 12.101118 10.975345 9.830809 36 H 6.252445 7.325325 7.314282 6.223410 4.923611 37 H 2.884834 4.218143 5.266988 5.308239 4.319974 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158886 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300039 9.451093 9.560141 8.541032 7.253105 43 H 7.708959 8.959696 9.316916 8.507564 7.182065 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836399 4.164470 0.000000 34 H 11.984568 5.223725 3.852474 0.000000 35 H 13.308236 6.126483 7.329374 4.260448 0.000000 36 H 8.632010 6.781995 5.425806 4.510810 5.821530 37 H 6.598424 10.681206 7.211789 6.970725 10.070343 38 H 4.576424 12.486614 9.235764 8.839544 11.427230 39 H 2.672291 14.623039 11.574811 11.020938 13.143143 40 H 2.674147 13.303371 11.360111 10.304227 11.102498 41 H 4.593617 10.882884 8.934945 7.896138 8.979052 42 H 10.883984 4.586868 3.829267 4.541593 6.136188 43 H 10.691778 5.131900 2.758222 4.519609 7.238242 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607661 2.210946 0.000000 39 H 8.326284 4.658933 2.450558 0.000000 40 H 6.548042 6.333966 4.960918 4.306063 0.000000 41 H 4.115061 4.805248 4.303163 4.959302 2.478216 42 H 2.668475 7.061662 8.473479 10.384608 8.879138 43 H 3.314865 6.033472 7.671615 9.782007 9.039477 41 42 43 41 H 0.000000 42 H 6.513060 0.000000 43 H 6.669558 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167518 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475353019 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000024 -0.000014 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3286. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3462 1164. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3286. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2439 2008. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000161 0.000000065 0.000000215 2 9 -0.000001534 -0.000000411 0.000000711 3 9 -0.000000527 -0.000000201 -0.000000432 4 8 -0.000000573 -0.000000168 -0.000000019 5 1 -0.000000576 -0.000000148 0.000000263 6 7 -0.000001522 -0.000000535 -0.000000675 7 7 -0.000001212 -0.000000386 -0.000000855 8 7 -0.000000975 -0.000000384 -0.000000707 9 7 0.000000491 0.000000106 0.000000154 10 7 0.000002568 0.000000837 0.000000514 11 6 -0.000001539 -0.000000552 -0.000000795 12 6 -0.000001152 -0.000000456 -0.000000663 13 6 -0.000000590 -0.000000211 -0.000000596 14 6 -0.000000528 -0.000000227 -0.000000180 15 6 -0.000000734 -0.000000229 0.000000024 16 6 -0.000001042 -0.000000320 0.000000276 17 6 -0.000001293 -0.000000396 0.000000435 18 6 -0.000001276 -0.000000391 0.000000289 19 6 -0.000000954 -0.000000138 0.000000063 20 6 -0.000000733 -0.000000286 -0.000000119 21 6 -0.000000120 -0.000000050 -0.000000099 22 6 0.000000190 0.000000061 0.000000003 23 6 0.000000628 0.000000254 0.000000278 24 6 0.000000787 0.000000285 0.000000185 25 6 0.000001164 0.000000361 0.000000256 26 6 0.000001450 0.000000482 0.000000347 27 6 0.000001814 0.000000532 0.000000448 28 6 0.000001892 0.000000627 0.000000382 29 6 0.000001625 0.000000553 0.000000213 30 6 0.000001262 0.000000364 0.000000186 31 6 0.000002258 0.000000753 0.000000503 32 1 -0.000001795 -0.000000633 -0.000000910 33 1 -0.000001025 -0.000000348 -0.000000528 34 1 -0.000001073 -0.000000294 0.000000393 35 1 -0.000001424 -0.000000379 0.000000468 36 1 -0.000000053 -0.000000042 -0.000000235 37 1 0.000000782 0.000000314 0.000000377 38 1 0.000001373 0.000000483 0.000000473 39 1 0.000002016 0.000000661 0.000000585 40 1 0.000001684 0.000000542 0.000000205 41 1 0.000001032 0.000000326 0.000000103 42 1 -0.000000517 -0.000000227 -0.000000795 43 1 -0.000000408 -0.000000194 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002568 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 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= 2.27D-12 DEPred=-1.29D-11 R=-1.77D-01 Trust test=-1.77D-01 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-5.65845761D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72751 0.27249 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 0.00000 3.34340 R2 3.17624 -0.00000 -0.00000 0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.65760 -0.00000 -0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 0.00000 -0.00000 0.00000 0.00000 2.56698 R8 2.49468 -0.00000 -0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 -0.00000 -0.00000 0.00000 -0.00000 2.52435 R15 2.19596 0.00000 -0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 0.00000 2.05569 R20 2.06483 0.00000 -0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 0.00000 2.79261 R23 2.64215 0.00000 -0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 -0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 -0.00000 0.00000 2.58835 R31 2.60899 -0.00000 -0.00000 -0.00000 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1.78573 -0.00000 -0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 -0.00000 -0.00000 -0.00000 -0.00000 2.25318 A8 1.95706 -0.00000 -0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 -0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 -0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 -0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 -0.00000 0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 -0.00000 -0.00000 0.00000 -0.00000 1.90907 A18 1.92257 0.00000 -0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.377469D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200617 5.357295 7.722659 2 9 0 -0.349926 7.417938 1.469624 3 9 0 2.952299 10.149494 4.814113 4 8 0 2.729753 5.925646 5.047761 5 1 0 1.785143 5.732430 4.980050 6 7 0 5.158139 6.088289 1.631975 7 7 0 4.906014 8.150122 2.525583 8 7 0 4.745846 7.199227 3.471107 9 7 0 1.882680 7.727843 8.746254 10 7 0 -0.105241 9.146652 15.942542 11 6 0 5.151695 7.433671 1.444586 12 6 0 4.894495 5.980076 2.920972 13 6 0 4.414078 7.549006 4.828422 14 6 0 2.914225 7.317102 5.135082 15 6 0 2.014236 8.094527 4.123093 16 6 0 1.193724 7.391105 3.236059 17 6 0 0.433825 8.105572 2.322594 18 6 0 0.417218 9.501095 2.306416 19 6 0 1.256589 10.199055 3.160039 20 6 0 2.045117 9.486318 4.023922 21 6 0 2.562540 7.842267 6.470886 22 6 0 2.206061 7.121807 7.593366 23 6 0 1.769421 5.504772 9.340496 24 6 0 1.643086 6.851459 9.725531 25 6 0 1.270721 7.321067 11.068397 26 6 0 1.070073 6.427764 12.128678 27 6 0 0.716116 6.893108 13.384910 28 6 0 0.558533 8.268835 13.596115 29 6 0 0.758881 9.171487 12.542730 30 6 0 1.112087 8.695797 11.291392 31 6 0 0.192522 8.752926 14.890556 32 1 0 5.339625 7.900391 0.486923 33 1 0 4.803701 5.067499 3.491971 34 1 0 1.168353 6.308358 3.198603 35 1 0 -0.298596 9.996193 1.649619 36 1 0 2.576523 8.920319 6.595972 37 1 0 1.619110 4.621714 9.947164 38 1 0 1.191557 5.359516 11.987050 39 1 0 0.562500 6.197424 14.202321 40 1 0 0.636496 10.235975 12.710071 41 1 0 1.268453 9.385572 10.469759 42 1 0 4.668005 8.597191 4.970532 43 1 0 4.998713 6.932092 5.515101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060593 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799152 4.441007 4.571679 0.966543 0.000000 6 N 6.810120 5.668607 5.611160 4.194176 4.765852 7 N 6.490659 5.410735 3.612736 4.005719 4.648600 8 N 5.286454 5.479111 3.704667 2.858754 3.632377 9 N 2.601601 7.617736 4.740275 4.200511 4.263271 10 N 9.340379 14.577849 11.584308 11.709327 11.636439 11 C 7.241161 5.501701 4.854560 4.595957 5.169855 12 C 5.540851 5.628304 4.973948 3.035177 3.737539 13 C 4.252013 5.830475 2.983210 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525931 3.617725 2.362279 2.463943 2.523165 16 C 5.027902 2.346032 3.632018 2.790917 2.478403 17 C 6.311520 1.347095 4.089987 4.177307 3.810503 18 C 7.048920 2.372398 3.624307 5.064249 4.818959 19 C 6.719474 3.629463 2.369356 4.898543 4.852066 20 C 5.545599 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803028 2.867073 2.393048 2.697842 22 C 1.769250 6.642362 4.177082 2.860972 2.989475 23 C 1.680796 8.372721 6.592480 4.418931 4.366414 24 C 2.560247 8.511933 6.059134 4.890758 4.877705 25 C 3.989369 9.735107 7.067091 6.350120 6.313190 26 C 4.673011 10.798716 8.420031 7.290134 7.217874 27 C 6.051739 11.974387 9.437327 8.631267 8.551706 28 C 6.758031 12.190206 9.294653 9.125738 9.065016 29 C 6.313457 11.265791 8.093152 8.402046 8.371049 30 C 5.006630 10.011870 6.888742 7.019509 7.004826 31 C 8.181778 13.498068 10.540469 10.550434 10.482269 32 H 8.287134 5.793915 5.429766 5.613581 6.125568 33 H 4.975817 6.014510 5.567983 2.730964 3.430482 34 H 4.736790 2.554546 4.532843 2.450270 1.971212 35 H 8.040352 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091034 2.197067 3.374685 3.660618 37 H 2.414053 9.141370 7.660415 5.190175 5.092493 38 H 4.382149 10.827258 8.803132 7.130237 7.041978 39 H 6.736116 12.823562 10.462718 9.411526 9.314578 40 H 7.149984 11.630220 8.229009 9.037237 9.019675 41 H 4.964121 9.353778 5.950231 6.595797 6.614327 42 H 4.915195 6.231102 2.319000 3.301506 4.064215 43 H 3.896491 6.723828 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929329 6.025307 0.000000 10 N 15.551499 14.356899 13.522656 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516457 12 C 1.320126 2.205802 1.345761 6.786724 14.303351 13 C 3.592297 2.430310 1.440389 4.667907 12.103735 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484951 3.304165 2.947599 4.639545 12.053985 16 C 4.470683 3.855124 3.565058 5.563299 12.892788 17 C 5.183197 4.477015 4.553467 6.595852 13.670312 18 C 5.880344 4.692809 5.039059 6.838385 13.650734 19 C 5.869878 4.233080 4.612011 6.140413 12.897849 20 C 5.192198 3.495021 3.581945 5.041730 12.115814 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440688 7.954818 6.795588 2.303909 7.769470 24 C 8.856844 8.010773 6.990414 1.335829 6.853888 25 C 10.279972 9.321070 8.355247 2.435633 5.383617 26 C 11.269797 10.483339 9.437161 3.713668 4.829004 27 C 12.590107 11.707276 10.705883 4.855388 3.506361 28 C 13.001993 11.894174 11.008790 5.056402 2.591694 29 C 12.161586 10.889680 10.103467 4.214293 3.507998 30 C 10.792311 9.567186 8.752188 2.829926 4.828908 31 C 14.406513 13.246619 12.391552 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955266 16.433987 33 H 2.151099 3.232173 2.132615 6.573985 13.991209 34 H 4.291987 4.220801 3.696804 5.770757 13.118154 35 H 6.711779 5.591356 6.048738 7.763092 14.319454 36 H 6.271077 4.752662 4.175272 2.554824 9.726329 37 H 9.155214 8.850608 7.639330 3.340613 7.706686 38 H 11.112716 10.540589 9.409505 4.073007 5.627612 39 H 13.384522 12.610526 11.561270 5.818396 3.488867 40 H 12.663838 11.238477 10.557796 4.853406 3.490798 41 H 10.203341 8.824291 8.115017 2.468969 5.647608 42 H 4.204853 2.496856 2.051497 4.771779 11.977930 43 H 3.976944 3.229458 2.076828 4.558862 11.818890 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344736 3.973159 3.596003 2.563570 1.398167 17 C 4.845684 4.977285 4.736175 3.831991 2.395750 18 C 5.237582 5.728984 5.113321 4.359612 2.798074 19 C 5.075626 5.575957 4.447021 3.867067 2.435270 20 C 4.529587 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424129 22 C 6.825066 5.510217 3.564092 2.565697 3.609124 23 C 8.803740 7.155578 5.615329 4.720236 5.829928 24 C 9.012401 7.591640 5.669801 4.785901 5.750677 25 C 10.377494 9.017235 6.990703 6.156732 7.027681 26 C 11.481347 9.980405 8.107607 7.287126 8.231582 27 C 12.749036 11.304268 9.344443 8.548165 9.429199 28 C 13.017462 11.747241 9.604990 8.834261 9.585803 29 C 12.061742 10.948362 8.689272 7.934577 8.580562 30 C 10.717789 9.578397 7.347670 6.561148 7.249822 31 C 14.391940 13.155538 10.978046 10.229298 10.940311 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495545 3.750864 3.838001 2.795637 2.181880 35 H 6.026129 6.686832 6.188926 5.445016 3.883761 36 H 5.947975 5.246298 2.895054 2.195119 2.667064 37 H 9.627051 7.870239 6.525519 5.665561 6.792375 38 H 11.451129 9.812777 8.150120 7.331384 8.366535 39 H 13.614288 12.086449 10.224061 9.433935 10.358445 40 H 12.455966 11.492158 9.143868 8.431390 8.956571 41 H 10.017147 9.040451 6.715103 5.953647 6.519445 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541371 4.670019 4.969600 4.268684 2.993036 22 C 4.481459 5.647092 6.067356 5.479538 4.284595 23 C 6.415125 7.602560 8.202276 7.778003 6.647908 24 C 6.527358 7.605168 7.972866 7.379801 6.293843 25 C 7.833029 8.820708 9.069360 8.415767 7.410306 26 C 8.945501 9.968908 10.312537 9.731079 8.717370 27 C 10.172281 11.132142 11.385253 10.759618 9.804034 28 C 10.416556 11.275393 11.357630 10.636010 9.763150 29 C 9.485408 10.280710 10.247317 9.451904 8.621115 30 C 8.160716 9.013753 9.047715 8.270403 7.369640 31 C 11.776428 12.586936 12.608364 11.867120 11.047792 32 H 5.000562 5.242009 5.486610 5.394496 5.087171 33 H 4.300765 5.449142 6.348508 6.247004 5.236289 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849404 4.837374 3.896540 2.686669 37 H 7.272511 8.466181 9.145159 8.792225 7.676631 38 H 8.983718 10.075548 10.557791 10.066851 9.009466 39 H 11.049083 12.032685 12.346980 11.765492 10.798833 40 H 9.907608 10.605629 10.431883 9.570214 8.831500 41 H 7.503992 8.289227 8.208418 7.354855 6.493241 42 H 4.066162 5.018122 5.097425 4.181102 2.926800 43 H 4.458998 5.692745 6.155122 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524176 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019099 2.506586 1.400873 27 C 7.218997 5.984499 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216952 4.262233 2.791924 29 C 6.472040 5.549029 4.971950 3.755124 2.420680 30 C 5.105841 4.165288 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842312 10.005826 11.351616 33 H 4.647158 5.271562 6.603281 7.213132 8.658103 34 H 3.873561 4.588299 6.223334 6.566668 7.935346 35 H 6.005839 7.061411 9.143257 8.881432 9.916270 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202557 4.841419 2.712797 2.746678 2.167458 39 H 8.153574 6.872704 5.057051 4.651567 3.403768 40 H 6.954633 6.192112 5.917925 4.623381 3.405000 41 H 4.477436 3.778541 4.072690 2.667574 2.149547 42 H 2.693317 3.888083 6.087811 5.899808 7.096055 43 H 2.770719 3.486271 5.205691 5.384650 6.699875 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487120 13.738615 13.958708 12.959220 11.629330 33 H 9.506998 10.858704 11.417694 10.729377 9.360744 34 H 8.931415 10.213095 10.598284 9.781508 8.437789 35 H 11.154264 12.180962 12.101124 10.975348 9.830811 36 H 6.252444 7.325325 7.314282 6.223411 4.923612 37 H 2.884833 4.218143 5.266988 5.308238 4.319974 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300036 9.451090 9.560140 8.541034 7.253107 43 H 7.708954 8.959691 9.316914 8.507564 7.182065 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836397 4.164470 0.000000 34 H 11.984571 5.223724 3.852474 0.000000 35 H 13.308242 6.126482 7.329374 4.260448 0.000000 36 H 8.632011 6.781995 5.425806 4.510810 5.821531 37 H 6.598423 10.681204 7.211786 6.970727 10.070346 38 H 4.576424 12.486610 9.235757 8.839550 11.427239 39 H 2.672291 14.623036 11.574806 11.020943 13.143153 40 H 2.674147 13.303373 11.360111 10.304227 11.102499 41 H 4.593617 10.882887 8.934946 7.896137 8.979051 42 H 10.883983 4.586868 3.829267 4.541592 6.136187 43 H 10.691776 5.131900 2.758222 4.519609 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607660 2.210947 0.000000 39 H 8.326284 4.658932 2.450558 0.000000 40 H 6.548043 6.333965 4.960918 4.306063 0.000000 41 H 4.115062 4.805247 4.303163 4.959302 2.478216 42 H 2.668476 7.061661 8.473474 10.384604 8.879141 43 H 3.314865 6.033469 7.671607 9.782000 9.039479 41 42 43 41 H 0.000000 42 H 6.513064 0.000000 43 H 6.669561 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167519 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475164076 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000007 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1918 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2835 2589. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 2 cycles NFock= 2 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000173 0.000000043 0.000000178 2 9 -0.000001531 -0.000000398 0.000000723 3 9 -0.000000585 -0.000000256 -0.000000499 4 8 -0.000000561 -0.000000186 -0.000000021 5 1 -0.000000574 -0.000000134 0.000000272 6 7 -0.000001539 -0.000000520 -0.000000626 7 7 -0.000001194 -0.000000333 -0.000000938 8 7 -0.000000977 -0.000000422 -0.000000651 9 7 0.000000487 0.000000162 0.000000194 10 7 0.000002559 0.000000853 0.000000551 11 6 -0.000001545 -0.000000551 -0.000000793 12 6 -0.000001132 -0.000000512 -0.000000730 13 6 -0.000000614 -0.000000209 -0.000000554 14 6 -0.000000509 -0.000000279 -0.000000236 15 6 -0.000000756 -0.000000123 0.000000004 16 6 -0.000001058 -0.000000332 0.000000272 17 6 -0.000001293 -0.000000387 0.000000412 18 6 -0.000001216 -0.000000261 0.000000348 19 6 -0.000000936 -0.000000450 0.000000090 20 6 -0.000000728 -0.000000108 -0.000000119 21 6 -0.000000095 -0.000000001 -0.000000162 22 6 0.000000184 0.000000018 -0.000000013 23 6 0.000000612 0.000000295 0.000000339 24 6 0.000000752 0.000000202 0.000000262 25 6 0.000001170 0.000000353 0.000000251 26 6 0.000001451 0.000000515 0.000000311 27 6 0.000001801 0.000000542 0.000000445 28 6 0.000001881 0.000000663 0.000000422 29 6 0.000001629 0.000000542 0.000000235 30 6 0.000001267 0.000000334 0.000000207 31 6 0.000002285 0.000000708 0.000000398 32 1 -0.000001797 -0.000000632 -0.000000907 33 1 -0.000001025 -0.000000334 -0.000000524 34 1 -0.000001073 -0.000000306 0.000000388 35 1 -0.000001430 -0.000000391 0.000000475 36 1 -0.000000055 -0.000000007 -0.000000228 37 1 0.000000784 0.000000302 0.000000378 38 1 0.000001356 0.000000479 0.000000478 39 1 0.000001999 0.000000659 0.000000583 40 1 0.000001700 0.000000535 0.000000206 41 1 0.000001049 0.000000337 0.000000106 42 1 -0.000000515 -0.000000208 -0.000000793 43 1 -0.000000401 -0.000000202 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002559 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000027 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= -6.37D-12 DEPred=-1.38D-12 R= 4.62D+00 Trust test= 4.62D+00 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-5.65972393D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 -0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 -0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 -0.00000 0.00000 0.00000 0.00000 1.93411 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07060 0.00000 0.00000 -0.00000 -0.00000 2.07060 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 -0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15435 -0.00000 0.00000 -0.00000 -0.00000 2.15435 A43 2.22801 -0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 -0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 -0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 -0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 -0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 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0.10065 -0.00000 0.00000 -0.00000 -0.00000 0.10064 D46 -3.03392 -0.00000 0.00000 -0.00000 -0.00000 -3.03392 D47 -1.94677 -0.00000 0.00000 -0.00001 -0.00001 -1.94678 D48 1.20184 -0.00000 0.00000 -0.00000 -0.00000 1.20184 D49 2.23870 -0.00000 0.00000 -0.00001 -0.00001 2.23869 D50 -0.89587 -0.00000 0.00000 -0.00000 -0.00000 -0.89588 D51 -3.10981 -0.00000 0.00000 -0.00000 -0.00000 -3.10981 D52 -0.02704 -0.00000 0.00000 -0.00000 -0.00000 -0.02704 D53 -0.02174 -0.00000 0.00000 0.00000 0.00000 -0.02174 D54 3.06102 0.00000 0.00000 0.00000 0.00000 3.06102 D55 0.05271 0.00000 0.00000 0.00000 0.00000 0.05271 D56 -3.12603 0.00000 0.00000 0.00000 0.00000 -3.12603 D57 -3.03418 0.00000 0.00000 -0.00000 -0.00000 -3.03419 D58 0.07026 0.00000 0.00000 -0.00000 -0.00000 0.07026 D59 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D60 -0.05385 0.00000 0.00000 -0.00000 -0.00000 -0.05385 D61 0.05274 0.00000 0.00000 0.00000 0.00000 0.05274 D62 -3.13896 -0.00000 0.00000 -0.00000 -0.00000 -3.13896 D63 -3.10807 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0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.475393D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200635 5.357294 7.722663 2 9 0 -0.349940 7.417918 1.469644 3 9 0 2.952294 10.149494 4.814108 4 8 0 2.729770 5.925645 5.047763 5 1 0 1.785160 5.732424 4.980056 6 7 0 5.158140 6.088301 1.631966 7 7 0 4.906008 8.150133 2.525576 8 7 0 4.745848 7.199237 3.471100 9 7 0 1.882688 7.727842 8.746254 10 7 0 -0.105257 9.146658 15.942535 11 6 0 5.151688 7.433684 1.444577 12 6 0 4.894502 5.980087 2.920965 13 6 0 4.414084 7.549015 4.828417 14 6 0 2.914235 7.317102 5.135083 15 6 0 2.014236 8.094521 4.123097 16 6 0 1.193721 7.391094 3.236070 17 6 0 0.433814 8.105556 2.322608 18 6 0 0.417201 9.501079 2.306427 19 6 0 1.256574 10.199044 3.160045 20 6 0 2.045111 9.486313 4.023924 21 6 0 2.562550 7.842266 6.470887 22 6 0 2.206073 7.121806 7.593368 23 6 0 1.769434 5.504771 9.340499 24 6 0 1.643093 6.851458 9.725532 25 6 0 1.270722 7.321067 11.068396 26 6 0 1.070023 6.427762 12.128666 27 6 0 0.716062 6.893107 13.384896 28 6 0 0.558525 8.268838 13.596111 29 6 0 0.758924 9.171492 12.542737 30 6 0 1.112134 8.695801 11.291401 31 6 0 0.192510 8.752930 14.890550 32 1 0 5.339611 7.900404 0.486913 33 1 0 4.803716 5.067509 3.491965 34 1 0 1.168355 6.308347 3.198615 35 1 0 -0.298620 9.996173 1.649635 36 1 0 2.576530 8.920319 6.595972 37 1 0 1.619128 4.621712 9.947167 38 1 0 1.191467 5.359510 11.987029 39 1 0 0.562405 6.197421 14.202298 40 1 0 0.636576 10.235983 12.710086 41 1 0 1.268539 9.385577 10.469777 42 1 0 4.668006 8.597201 4.970525 43 1 0 4.998725 6.932104 5.515093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060584 0.000000 3 F 5.655958 5.436147 0.000000 4 O 2.785336 4.951204 4.236155 0.000000 5 H 2.799149 4.441006 4.571679 0.966543 0.000000 6 N 6.810124 5.668613 5.611156 4.194176 4.765852 7 N 6.490663 5.410741 3.612731 4.005719 4.648600 8 N 5.286459 5.479115 3.704663 2.858754 3.632377 9 N 2.601600 7.617725 4.740277 4.200511 4.263268 10 N 9.340380 14.577824 11.584307 11.709327 11.636435 11 C 7.241165 5.501707 4.854555 4.595957 5.169855 12 C 5.540856 5.628309 4.973944 3.035177 3.737539 13 C 4.252018 5.830477 2.983208 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525929 3.617725 2.362279 2.463944 2.523164 16 C 5.027896 2.346032 3.632018 2.790917 2.478402 17 C 6.311513 1.347095 4.089987 4.177307 3.810502 18 C 7.048915 2.372398 3.624307 5.064249 4.818959 19 C 6.719470 3.629463 2.369356 4.898543 4.852066 20 C 5.545598 4.066800 1.373748 3.767673 3.882454 21 C 2.805889 5.803025 2.867074 2.393048 2.697842 22 C 1.769250 6.642354 4.177084 2.860972 2.989473 23 C 1.680796 8.372707 6.592482 4.418932 4.366410 24 C 2.560247 8.511917 6.059136 4.890758 4.877701 25 C 3.989369 9.735089 7.067092 6.350121 6.313186 26 C 4.673012 10.798678 8.420034 7.290134 7.217863 27 C 6.051740 11.974348 9.437329 8.631268 8.551696 28 C 6.758032 12.190183 9.294652 9.125738 9.065012 29 C 6.313458 11.265788 8.093149 8.402046 8.371052 30 C 5.006630 10.011870 6.888740 7.019510 7.004830 31 C 8.181779 13.498045 10.540468 10.550434 10.482265 32 H 8.287137 5.793922 5.429761 5.613581 6.125568 33 H 4.975823 6.014513 5.567980 2.730964 3.430482 34 H 4.736783 2.554546 4.532844 2.450271 1.971210 35 H 8.040345 2.585040 4.539365 6.106359 5.797707 36 H 3.755778 6.091032 2.197069 3.374686 3.660618 37 H 2.414052 9.141355 7.660417 5.190175 5.092488 38 H 4.382150 10.827205 8.803139 7.130238 7.041961 39 H 6.736117 12.823511 10.462722 9.411526 9.314564 40 H 7.149984 11.630229 8.229003 9.037237 9.019682 41 H 4.964121 9.353798 5.950226 6.595798 6.614338 42 H 4.915199 6.231104 2.318997 3.301506 4.064215 43 H 3.896498 6.723830 3.876965 2.525770 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350508 0.000000 9 N 8.001861 6.929331 6.025310 0.000000 10 N 15.551503 14.356901 13.522661 7.599435 0.000000 11 C 1.358385 1.319931 2.080016 8.005459 15.516460 12 C 1.320126 2.205803 1.345761 6.786727 14.303357 13 C 3.592297 2.430310 1.440389 4.667911 12.103740 14 C 4.337843 3.386831 2.477406 3.778010 11.369504 15 C 4.484951 3.304166 2.947599 4.639541 12.053976 16 C 4.470686 3.855128 3.565061 5.563291 12.892773 17 C 5.183200 4.477019 4.553470 6.595842 13.670292 18 C 5.880345 4.692810 5.039060 6.838376 13.650714 19 C 5.869876 4.233079 4.612010 6.140407 12.897835 20 C 5.192195 3.495019 3.581943 5.041727 12.115805 21 C 5.764429 4.599137 3.765502 2.377520 9.926265 22 C 6.732098 5.833491 4.842473 1.342015 8.896677 23 C 8.440693 7.954823 6.795594 2.303909 7.769471 24 C 8.856849 8.010777 6.990419 1.335829 6.853889 25 C 10.279977 9.321074 8.355252 2.435633 5.383617 26 C 11.269810 10.483352 9.437177 3.713669 4.829004 27 C 12.590120 11.707288 10.705897 4.855388 3.506361 28 C 13.001998 11.894177 11.008795 5.056401 2.591694 29 C 12.161582 10.889674 10.103462 4.214291 3.507998 30 C 10.792307 9.567179 8.752182 2.829924 4.828908 31 C 14.406518 13.246622 12.391557 6.454446 1.162050 32 H 2.151231 2.099171 3.122429 8.955267 16.433988 33 H 2.151099 3.232173 2.132615 6.573990 13.991218 34 H 4.291992 4.220807 3.696809 5.770748 13.118139 35 H 6.711781 5.591358 6.048739 7.763081 14.319429 36 H 6.271076 4.752660 4.175271 2.554825 9.726327 37 H 9.155219 8.850612 7.639336 3.340613 7.706690 38 H 11.112738 10.540611 9.409530 4.073009 5.627611 39 H 13.384540 12.610543 11.561290 5.818397 3.488867 40 H 12.663828 11.238464 10.557784 4.853404 3.490798 41 H 10.203329 8.824275 8.115001 2.468966 5.647608 42 H 4.204853 2.496856 2.051497 4.771783 11.977935 43 H 3.976945 3.229459 2.076828 4.558870 11.818901 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317362 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560142 1.561567 0.000000 16 C 4.344739 3.973161 3.596005 2.563570 1.398167 17 C 4.845687 4.977287 4.736177 3.831991 2.395750 18 C 5.237583 5.728985 5.113322 4.359613 2.798073 19 C 5.075624 5.575955 4.447021 3.867066 2.435270 20 C 4.529585 4.650717 3.164233 2.587572 1.395662 21 C 5.668718 4.637635 2.492365 1.477787 2.424128 22 C 6.825067 5.510220 3.564096 2.565697 3.609121 23 C 8.803745 7.155584 5.615335 4.720237 5.829924 24 C 9.012405 7.591645 5.669807 4.785901 5.750672 25 C 10.377498 9.017241 6.990709 6.156732 7.027675 26 C 11.481359 9.980421 8.107625 7.287129 8.231570 27 C 12.749047 11.304283 9.344459 8.548167 9.429187 28 C 13.017465 11.747247 9.604995 8.834261 9.585795 29 C 12.061737 10.948359 8.689267 7.934574 8.580560 30 C 10.717783 9.578393 7.347663 6.561146 7.249821 31 C 14.391943 13.155544 10.978051 10.229297 10.940303 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366102 4.164412 34 H 4.495551 3.750869 3.838004 2.795638 2.181881 35 H 6.026131 6.686834 6.188927 5.445016 3.883761 36 H 5.947974 5.246297 2.895053 2.195119 2.667063 37 H 9.627055 7.870245 6.525525 5.665561 6.792370 38 H 11.451150 9.812802 8.150148 7.331389 8.366520 39 H 13.614305 12.086470 10.224083 9.433937 10.358430 40 H 12.455955 11.492148 9.143855 8.431386 8.956572 41 H 10.017133 9.040438 6.715084 5.953643 6.519450 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765267 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385772 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541369 4.670016 4.969598 4.268682 2.993035 22 C 4.481453 5.647085 6.067351 5.479534 4.284593 23 C 6.415116 7.602549 8.202266 7.777997 6.647905 24 C 6.527347 7.605156 7.972855 7.379793 6.293840 25 C 7.833017 8.820693 9.069346 8.415757 7.410300 26 C 8.945478 9.968877 10.312508 9.731060 8.717360 27 C 10.172258 11.132111 11.385223 10.759598 9.804024 28 C 10.416543 11.275375 11.357612 10.635997 9.763142 29 C 9.485406 10.280707 10.247314 9.451901 8.621112 30 C 8.160716 9.013753 9.047715 8.270402 7.369639 31 C 11.776414 12.586917 12.608344 11.867107 11.047784 32 H 5.000566 5.242013 5.486611 5.394494 5.087168 33 H 4.300767 5.449144 6.348508 6.247002 5.236288 34 H 1.083692 2.130000 3.399084 3.891889 3.398427 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942034 4.849403 4.837373 3.896540 2.686669 37 H 7.272501 8.466170 9.145149 8.792218 7.676627 38 H 8.983687 10.075507 10.557752 10.066826 9.009454 39 H 11.049053 12.032644 12.346942 11.765466 10.798820 40 H 9.907613 10.605636 10.431890 9.570217 8.831500 41 H 7.504004 8.289244 8.208434 7.354866 6.493245 42 H 4.066164 5.018123 5.097426 4.181101 2.926799 43 H 4.459000 5.692747 6.155122 5.497531 4.179881 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524176 2.221747 1.406335 0.000000 25 C 4.803910 3.604220 2.556027 1.470536 0.000000 26 C 6.019877 4.726651 3.019100 2.506587 1.400873 27 C 7.218998 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216953 4.262233 2.791924 29 C 6.472037 5.549028 4.971952 3.755124 2.420680 30 C 5.105838 4.165286 3.797464 2.476987 1.401704 31 C 8.794152 7.743634 6.621200 5.691853 4.221568 32 H 6.597226 7.805573 9.842316 10.005829 11.351619 33 H 4.647159 5.271565 6.603288 7.213139 8.658110 34 H 3.873558 4.588292 6.223324 6.566658 7.935334 35 H 6.005837 7.061404 9.143245 8.881418 9.916253 36 H 1.085375 2.089661 4.455311 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240862 2.943647 38 H 6.202561 4.841422 2.712797 2.746678 2.167458 39 H 8.153576 6.872705 5.057052 4.651567 3.403768 40 H 6.954628 6.192110 5.917926 4.623381 3.405000 41 H 4.477431 3.778539 4.072692 2.667574 2.149547 42 H 2.693317 3.888086 6.087817 5.899815 7.096061 43 H 2.770720 3.486276 5.205702 5.384661 6.699886 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418012 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487131 13.738624 13.958710 12.959214 11.629323 33 H 9.507016 10.858721 11.417702 10.729376 9.360742 34 H 8.931390 10.213072 10.598270 9.781506 8.437789 35 H 11.154229 12.180925 12.101102 10.975343 9.830811 36 H 6.252447 7.325326 7.314281 6.223406 4.923608 37 H 2.884834 4.218145 5.266991 5.308242 4.319977 38 H 1.084423 2.128841 3.384369 3.876482 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158886 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300055 9.451107 9.560145 8.541026 7.253097 43 H 7.708982 8.959717 9.316924 8.507558 7.182058 31 32 33 34 35 31 C 0.000000 32 H 15.319405 0.000000 33 H 12.836405 4.164470 0.000000 34 H 11.984556 5.223730 3.852478 0.000000 35 H 13.308218 6.126484 7.329375 4.260448 0.000000 36 H 8.632009 6.781994 5.425806 4.510808 5.821529 37 H 6.598427 10.681208 7.211794 6.970716 10.070334 38 H 4.576423 12.486629 9.235785 8.839516 11.427192 39 H 2.672291 14.623050 11.574828 11.020912 13.143105 40 H 2.674147 13.303361 11.360103 10.304232 11.102507 41 H 4.593616 10.882873 8.934934 7.896149 8.979071 42 H 10.883988 4.586868 3.829267 4.541595 6.136188 43 H 10.691786 5.131900 2.758223 4.519611 7.238242 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607666 2.210945 0.000000 39 H 8.326287 4.658933 2.450557 0.000000 40 H 6.548036 6.333969 4.960918 4.306063 0.000000 41 H 4.115054 4.805251 4.303163 4.959302 2.478216 42 H 2.668474 7.061666 8.473505 10.384629 8.879123 43 H 3.314865 6.033478 7.671650 9.782035 9.039463 41 42 43 41 H 0.000000 42 H 6.513039 0.000000 43 H 6.669536 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167515 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6476468611 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.000041 -0.000023 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1983. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3003 2914. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2550 1764. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000136 0.000000082 0.000000285 2 9 -0.000001504 -0.000000398 0.000000722 3 9 -0.000000399 -0.000000114 -0.000000342 4 8 -0.000000554 -0.000000141 -0.000000011 5 1 -0.000000609 -0.000000182 0.000000242 6 7 -0.000001497 -0.000000526 -0.000000832 7 7 -0.000001238 -0.000000598 -0.000000722 8 7 -0.000000979 -0.000000329 -0.000000667 9 7 0.000000561 0.000000157 -0.000000074 10 7 0.000002594 0.000000807 0.000000443 11 6 -0.000001515 -0.000000533 -0.000000878 12 6 -0.000001179 -0.000000259 -0.000000542 13 6 -0.000000596 -0.000000271 -0.000000688 14 6 -0.000000460 -0.000000053 -0.000000168 15 6 -0.000000743 -0.000000462 0.000000057 16 6 -0.000001022 -0.000000219 0.000000272 17 6 -0.000001281 -0.000000301 0.000000459 18 6 -0.000001265 -0.000000517 0.000000294 19 6 -0.000001072 -0.000000003 -0.000000070 20 6 -0.000000837 -0.000000420 -0.000000145 21 6 -0.000000166 -0.000000132 -0.000000082 22 6 0.000000176 0.000000129 0.000000112 23 6 0.000000651 0.000000154 0.000000166 24 6 0.000000770 0.000000288 0.000000131 25 6 0.000001167 0.000000420 0.000000288 26 6 0.000001426 0.000000425 0.000000485 27 6 0.000001796 0.000000661 0.000000510 28 6 0.000001913 0.000000531 0.000000347 29 6 0.000001599 0.000000517 0.000000286 30 6 0.000001251 0.000000454 0.000000170 31 6 0.000002234 0.000000779 0.000000546 32 1 -0.000001786 -0.000000635 -0.000000934 33 1 -0.000001029 -0.000000395 -0.000000496 34 1 -0.000001082 -0.000000279 0.000000403 35 1 -0.000001404 -0.000000395 0.000000496 36 1 -0.000000051 -0.000000052 -0.000000243 37 1 0.000000776 0.000000261 0.000000429 38 1 0.000001395 0.000000435 0.000000447 39 1 0.000002027 0.000000680 0.000000550 40 1 0.000001682 0.000000540 0.000000196 41 1 0.000001031 0.000000322 0.000000086 42 1 -0.000000505 -0.000000251 -0.000000784 43 1 -0.000000414 -0.000000181 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002594 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000041 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= 2.00D-11 DEPred=-3.48D-12 R=-5.76D+00 Trust test=-5.76D+00 RLast= 8.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.83874938D-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: 0.29833 0.70167 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 -0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.65760 -0.00000 0.00000 -0.00000 0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 -0.00000 0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 -0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 -0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 -0.00000 -0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 -0.00000 0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 -0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 -0.00000 0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 -0.00000 0.00000 2.61873 R29 2.06049 -0.00000 -0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 -0.00000 0.00000 2.58835 R31 2.60899 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00360 D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 -0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.092137D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200622 5.357295 7.722660 2 9 0 -0.349932 7.417932 1.469632 3 9 0 2.952298 10.149494 4.814111 4 8 0 2.729759 5.925646 5.047762 5 1 0 1.785149 5.732428 4.980051 6 7 0 5.158140 6.088292 1.631972 7 7 0 4.906012 8.150125 2.525580 8 7 0 4.745847 7.199230 3.471104 9 7 0 1.882683 7.727843 8.746254 10 7 0 -0.105247 9.146654 15.942540 11 6 0 5.151693 7.433674 1.444582 12 6 0 4.894498 5.980079 2.920970 13 6 0 4.414081 7.549009 4.828420 14 6 0 2.914229 7.317102 5.135082 15 6 0 2.014237 8.094525 4.123095 16 6 0 1.193723 7.391102 3.236063 17 6 0 0.433821 8.105567 2.322600 18 6 0 0.417212 9.501090 2.306421 19 6 0 1.256584 10.199052 3.160042 20 6 0 2.045115 9.486317 4.023923 21 6 0 2.562544 7.842267 6.470886 22 6 0 2.206065 7.121807 7.593367 23 6 0 1.769424 5.504772 9.340497 24 6 0 1.643088 6.851459 9.725531 25 6 0 1.270721 7.321067 11.068396 26 6 0 1.070057 6.427764 12.128674 27 6 0 0.716099 6.893108 13.384905 28 6 0 0.558530 8.268836 13.596114 29 6 0 0.758894 9.171489 12.542732 30 6 0 1.112101 8.695798 11.291395 31 6 0 0.192518 8.752927 14.890554 32 1 0 5.339620 7.900394 0.486919 33 1 0 4.803708 5.067502 3.491970 34 1 0 1.168353 6.308354 3.198607 35 1 0 -0.298605 9.996187 1.649627 36 1 0 2.576527 8.920319 6.595972 37 1 0 1.619114 4.621714 9.947164 38 1 0 1.191529 5.359514 11.987043 39 1 0 0.562470 6.197423 14.202314 40 1 0 0.636520 10.235977 12.710076 41 1 0 1.268479 9.385573 10.469764 42 1 0 4.668006 8.597195 4.970529 43 1 0 4.998718 6.932096 5.515098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060588 0.000000 3 F 5.655957 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799151 4.441006 4.571679 0.966543 0.000000 6 N 6.810121 5.668611 5.611159 4.194175 4.765851 7 N 6.490661 5.410737 3.612734 4.005719 4.648599 8 N 5.286456 5.479113 3.704665 2.858754 3.632376 9 N 2.601601 7.617731 4.740276 4.200511 4.263270 10 N 9.340379 14.577839 11.584308 11.709327 11.636438 11 C 7.241162 5.501704 4.854558 4.595956 5.169854 12 C 5.540853 5.628307 4.973947 3.035177 3.737538 13 C 4.252015 5.830476 2.983209 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525930 3.617725 2.362279 2.463943 2.523164 16 C 5.027899 2.346032 3.632018 2.790917 2.478402 17 C 6.311516 1.347095 4.089987 4.177307 3.810502 18 C 7.048917 2.372398 3.624307 5.064249 4.818959 19 C 6.719472 3.629463 2.369356 4.898543 4.852066 20 C 5.545598 4.066800 1.373748 3.767673 3.882453 21 C 2.805889 5.803026 2.867074 2.393048 2.697842 22 C 1.769250 6.642359 4.177083 2.860972 2.989475 23 C 1.680796 8.372715 6.592481 4.418931 4.366413 24 C 2.560247 8.511926 6.059135 4.890758 4.877704 25 C 3.989369 9.735099 7.067092 6.350121 6.313189 26 C 4.673011 10.798702 8.420032 7.290134 7.217871 27 C 6.051740 11.974372 9.437328 8.631268 8.551703 28 C 6.758032 12.190196 9.294653 9.125738 9.065015 29 C 6.313457 11.265788 8.093151 8.402046 8.371050 30 C 5.006630 10.011868 6.888742 7.019510 7.004828 31 C 8.181778 13.498059 10.540469 10.550434 10.482268 32 H 8.287135 5.793918 5.429765 5.613581 6.125567 33 H 4.975819 6.014513 5.567982 2.730964 3.430482 34 H 4.736787 2.554546 4.532844 2.450271 1.971210 35 H 8.040348 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091033 2.197067 3.374685 3.660618 37 H 2.414052 9.141363 7.660416 5.190175 5.092491 38 H 4.382149 10.827239 8.803134 7.130237 7.041973 39 H 6.736116 12.823544 10.462719 9.411526 9.314574 40 H 7.149984 11.630221 8.229008 9.037237 9.019678 41 H 4.964121 9.353782 5.950230 6.595798 6.614330 42 H 4.915197 6.231103 2.318998 3.301506 4.064215 43 H 3.896494 6.723829 3.876966 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001859 6.929330 6.025308 0.000000 10 N 15.551500 14.356900 13.522658 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005458 15.516458 12 C 1.320126 2.205803 1.345761 6.786725 14.303353 13 C 3.592297 2.430310 1.440389 4.667909 12.103737 14 C 4.337844 3.386831 2.477406 3.778010 11.369505 15 C 4.484952 3.304166 2.947599 4.639543 12.053981 16 C 4.470685 3.855126 3.565059 5.563296 12.892782 17 C 5.183200 4.477017 4.553469 6.595847 13.670304 18 C 5.880346 4.692810 5.039060 6.838381 13.650726 19 C 5.869879 4.233080 4.612011 6.140410 12.897844 20 C 5.192198 3.495021 3.581945 5.041728 12.115810 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732097 5.833491 4.842472 1.342015 8.896677 23 C 8.440690 7.954820 6.795590 2.303909 7.769470 24 C 8.856846 8.010774 6.990416 1.335829 6.853888 25 C 10.279974 9.321072 8.355249 2.435633 5.383617 26 C 11.269801 10.483343 9.437166 3.713668 4.829004 27 C 12.590111 11.707280 10.705888 4.855388 3.506361 28 C 13.001995 11.894175 11.008792 5.056402 2.591694 29 C 12.161585 10.889679 10.103466 4.214293 3.507998 30 C 10.792310 9.567185 8.752186 2.829925 4.828908 31 C 14.406515 13.246621 12.391554 6.454446 1.162050 32 H 2.151231 2.099171 3.122429 8.955266 16.433988 33 H 2.151099 3.232173 2.132615 6.573987 13.991212 34 H 4.291990 4.220804 3.696806 5.770753 13.118148 35 H 6.711782 5.591358 6.048739 7.763087 14.319443 36 H 6.271076 4.752661 4.175272 2.554825 9.726328 37 H 9.155216 8.850610 7.639332 3.340613 7.706687 38 H 11.112723 10.540596 9.409513 4.073007 5.627612 39 H 13.384528 12.610531 11.561276 5.818396 3.488867 40 H 12.663835 11.238474 10.557793 4.853405 3.490798 41 H 10.203338 8.824287 8.115013 2.468969 5.647608 42 H 4.204853 2.496857 2.051497 4.771781 11.977932 43 H 3.976944 3.229459 2.076828 4.558865 11.818894 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769866 2.560141 1.561567 0.000000 16 C 4.344738 3.973161 3.596004 2.563570 1.398167 17 C 4.845686 4.977287 4.736176 3.831991 2.395750 18 C 5.237584 5.728986 5.113322 4.359612 2.798073 19 C 5.075627 5.575958 4.447021 3.867067 2.435270 20 C 4.529587 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424129 22 C 6.825067 5.510218 3.564094 2.565697 3.609123 23 C 8.803742 7.155580 5.615332 4.720236 5.829926 24 C 9.012403 7.591642 5.669804 4.785901 5.750675 25 C 10.377496 9.017237 6.990706 6.156732 7.027678 26 C 11.481351 9.980410 8.107613 7.287127 8.231577 27 C 12.749040 11.304273 9.344448 8.548166 9.429194 28 C 13.017463 11.747243 9.604992 8.834261 9.585800 29 C 12.061741 10.948361 8.689271 7.934576 8.580561 30 C 10.717788 9.578396 7.347669 6.561147 7.249821 31 C 14.391942 13.155540 10.978048 10.229298 10.940307 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164413 34 H 4.495547 3.750867 3.838003 2.795638 2.181880 35 H 6.026132 6.686835 6.188927 5.445016 3.883761 36 H 5.947975 5.246298 2.895054 2.195119 2.667064 37 H 9.627052 7.870241 6.525522 5.665561 6.792373 38 H 11.451136 9.812785 8.150129 7.331385 8.366529 39 H 13.614293 12.086456 10.224068 9.433936 10.358440 40 H 12.455963 11.492155 9.143864 8.431389 8.956571 41 H 10.017144 9.040448 6.715098 5.953646 6.519446 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541370 4.670018 4.969599 4.268683 2.993036 22 C 4.481456 5.647089 6.067353 5.479536 4.284594 23 C 6.415121 7.602555 8.202271 7.778000 6.647907 24 C 6.527353 7.605163 7.972861 7.379797 6.293842 25 C 7.833024 8.820702 9.069354 8.415762 7.410303 26 C 8.945493 9.968897 10.312526 9.731072 8.717366 27 C 10.172272 11.132131 11.385241 10.759610 9.804031 28 C 10.416551 11.275385 11.357622 10.636005 9.763147 29 C 9.485406 10.280708 10.247314 9.451902 8.621113 30 C 8.160714 9.013751 9.047713 8.270401 7.369639 31 C 11.776422 12.586928 12.608356 11.867115 11.047789 32 H 5.000564 5.242012 5.486612 5.394497 5.087170 33 H 4.300767 5.449145 6.348509 6.247005 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398427 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942035 4.849404 4.837374 3.896540 2.686669 37 H 7.272506 8.466176 9.145154 8.792221 7.676629 38 H 8.983707 10.075534 10.557777 10.066841 9.009461 39 H 11.049072 12.032670 12.346966 11.765483 10.798829 40 H 9.907608 10.605630 10.431883 9.570213 8.831500 41 H 7.503995 8.289231 8.208421 7.354857 6.493242 42 H 4.066163 5.018122 5.097426 4.181101 2.926800 43 H 4.458999 5.692746 6.155122 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524176 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019099 2.506586 1.400873 27 C 7.218997 5.984499 4.403886 3.775190 2.420118 28 C 7.413966 6.329535 5.216952 4.262233 2.791924 29 C 6.472039 5.549028 4.971951 3.755124 2.420680 30 C 5.105840 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805573 9.842314 10.005827 11.351617 33 H 4.647158 5.271563 6.603283 7.213135 8.658105 34 H 3.873560 4.588296 6.223330 6.566664 7.935341 35 H 6.005838 7.061408 9.143251 8.881426 9.916263 36 H 1.085375 2.089661 4.455311 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202558 4.841420 2.712797 2.746678 2.167458 39 H 8.153574 6.872705 5.057051 4.651567 3.403768 40 H 6.954632 6.192111 5.917925 4.623381 3.405000 41 H 4.477435 3.778541 4.072691 2.667574 2.149547 42 H 2.693318 3.888085 6.087814 5.899811 7.096057 43 H 2.770719 3.486273 5.205696 5.384655 6.699879 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487124 13.738618 13.958709 12.959219 11.629328 33 H 9.507004 10.858709 11.417697 10.729377 9.360744 34 H 8.931406 10.213087 10.598279 9.781506 8.437788 35 H 11.154251 12.180948 12.101114 10.975344 9.830808 36 H 6.252445 7.325325 7.314282 6.223410 4.923611 37 H 2.884833 4.218143 5.266989 5.308239 4.319975 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300042 9.451096 9.560142 8.541032 7.253105 43 H 7.708963 8.959700 9.316918 8.507563 7.182064 31 32 33 34 35 31 C 0.000000 32 H 15.319405 0.000000 33 H 12.836399 4.164470 0.000000 34 H 11.984565 5.223726 3.852477 0.000000 35 H 13.308232 6.126485 7.329377 4.260448 0.000000 36 H 8.632010 6.781995 5.425805 4.510809 5.821530 37 H 6.598424 10.681206 7.211789 6.970722 10.070340 38 H 4.576424 12.486616 9.235766 8.839538 11.427222 39 H 2.672291 14.623041 11.574812 11.020932 13.143135 40 H 2.674147 13.303370 11.360109 10.304227 11.102499 41 H 4.593617 10.882883 8.934943 7.896140 8.979055 42 H 10.883985 4.586868 3.829267 4.541593 6.136188 43 H 10.691780 5.131900 2.758222 4.519610 7.238242 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607662 2.210946 0.000000 39 H 8.326285 4.658932 2.450558 0.000000 40 H 6.548041 6.333966 4.960918 4.306063 0.000000 41 H 4.115060 4.805248 4.303163 4.959302 2.478216 42 H 2.668475 7.061664 8.473484 10.384612 8.879137 43 H 3.314864 6.033473 7.671621 9.782012 9.039475 41 42 43 41 H 0.000000 42 H 6.513057 0.000000 43 H 6.669554 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167517 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475479289 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= -0.000029 0.000016 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2717. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3225 1108. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2586 1219. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000163 0.000000082 0.000000213 2 9 -0.000001531 -0.000000409 0.000000711 3 9 -0.000000480 -0.000000162 -0.000000400 4 8 -0.000000572 -0.000000152 -0.000000012 5 1 -0.000000591 -0.000000169 0.000000258 6 7 -0.000001510 -0.000000535 -0.000000753 7 7 -0.000001222 -0.000000506 -0.000000767 8 7 -0.000000979 -0.000000335 -0.000000704 9 7 0.000000534 0.000000131 0.000000006 10 7 0.000002582 0.000000819 0.000000466 11 6 -0.000001534 -0.000000536 -0.000000834 12 6 -0.000001167 -0.000000357 -0.000000584 13 6 -0.000000571 -0.000000242 -0.000000659 14 6 -0.000000512 -0.000000132 -0.000000151 15 6 -0.000000756 -0.000000321 0.000000016 16 6 -0.000001014 -0.000000272 0.000000304 17 6 -0.000001277 -0.000000344 0.000000449 18 6 -0.000001278 -0.000000442 0.000000293 19 6 -0.000001014 -0.000000074 -0.000000010 20 6 -0.000000765 -0.000000381 -0.000000120 21 6 -0.000000143 -0.000000081 -0.000000084 22 6 0.000000183 0.000000101 0.000000035 23 6 0.000000646 0.000000184 0.000000234 24 6 0.000000786 0.000000314 0.000000158 25 6 0.000001154 0.000000394 0.000000283 26 6 0.000001425 0.000000461 0.000000435 27 6 0.000001796 0.000000584 0.000000471 28 6 0.000001903 0.000000580 0.000000364 29 6 0.000001627 0.000000529 0.000000239 30 6 0.000001261 0.000000420 0.000000188 31 6 0.000002244 0.000000770 0.000000542 32 1 -0.000001791 -0.000000632 -0.000000924 33 1 -0.000001023 -0.000000375 -0.000000520 34 1 -0.000001074 -0.000000283 0.000000390 35 1 -0.000001407 -0.000000383 0.000000485 36 1 -0.000000052 -0.000000067 -0.000000237 37 1 0.000000773 0.000000266 0.000000416 38 1 0.000001371 0.000000454 0.000000462 39 1 0.000002012 0.000000671 0.000000568 40 1 0.000001691 0.000000544 0.000000205 41 1 0.000001041 0.000000323 0.000000099 42 1 -0.000000519 -0.000000247 -0.000000789 43 1 -0.000000409 -0.000000187 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002582 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000021 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= 2.64D-11 DEPred=-9.09D-12 R=-2.90D+00 Trust test=-2.90D+00 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-2.96260209D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R7 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 -0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 -0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 -0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93411 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12912 0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 -0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07060 -0.00000 0.00000 0.00000 0.00000 2.07060 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15435 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 -0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 -0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08895 -0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 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0.00001 0.00001 0.05902 D82 -3.08177 0.00000 0.00000 0.00001 0.00001 -3.08176 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D87 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00360 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.154341D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200618 5.357295 7.722660 2 9 0 -0.349927 7.417935 1.469626 3 9 0 2.952297 10.149494 4.814112 4 8 0 2.729755 5.925647 5.047761 5 1 0 1.785145 5.732429 4.980049 6 7 0 5.158140 6.088290 1.631975 7 7 0 4.906014 8.150123 2.525583 8 7 0 4.745846 7.199228 3.471106 9 7 0 1.882681 7.727843 8.746253 10 7 0 -0.105242 9.146652 15.942542 11 6 0 5.151695 7.433673 1.444585 12 6 0 4.894496 5.980077 2.920972 13 6 0 4.414078 7.549008 4.828422 14 6 0 2.914226 7.317102 5.135082 15 6 0 2.014236 8.094526 4.123093 16 6 0 1.193723 7.391104 3.236060 17 6 0 0.433824 8.105570 2.322596 18 6 0 0.417216 9.501092 2.306417 19 6 0 1.256586 10.199054 3.160040 20 6 0 2.045115 9.486318 4.023922 21 6 0 2.562540 7.842267 6.470886 22 6 0 2.206061 7.121807 7.593366 23 6 0 1.769421 5.504772 9.340496 24 6 0 1.643086 6.851459 9.725531 25 6 0 1.270721 7.321067 11.068396 26 6 0 1.070067 6.427764 12.128676 27 6 0 0.716109 6.893108 13.384908 28 6 0 0.558532 8.268835 13.596115 29 6 0 0.758887 9.171488 12.542731 30 6 0 1.112093 8.695798 11.291394 31 6 0 0.192522 8.752926 14.890556 32 1 0 5.339624 7.900392 0.486922 33 1 0 4.803704 5.067500 3.491972 34 1 0 1.168353 6.308356 3.198603 35 1 0 -0.298599 9.996190 1.649621 36 1 0 2.576524 8.920319 6.595972 37 1 0 1.619111 4.621714 9.947164 38 1 0 1.191545 5.359515 11.987046 39 1 0 0.562488 6.197423 14.202318 40 1 0 0.636507 10.235976 12.710074 41 1 0 1.268464 9.385572 10.469762 42 1 0 4.668005 8.597193 4.970531 43 1 0 4.998714 6.932094 5.515100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060591 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799152 4.441006 4.571678 0.966543 0.000000 6 N 6.810120 5.668608 5.611161 4.194175 4.765852 7 N 6.490659 5.410735 3.612736 4.005719 4.648599 8 N 5.286455 5.479111 3.704667 2.858754 3.632376 9 N 2.601601 7.617735 4.740275 4.200511 4.263271 10 N 9.340379 14.577848 11.584308 11.709327 11.636440 11 C 7.241161 5.501701 4.854560 4.595956 5.169855 12 C 5.540852 5.628305 4.973948 3.035177 3.737538 13 C 4.252014 5.830475 2.983210 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525931 3.617725 2.362279 2.463943 2.523164 16 C 5.027901 2.346032 3.632018 2.790917 2.478403 17 C 6.311518 1.347095 4.089987 4.177307 3.810502 18 C 7.048919 2.372398 3.624307 5.064249 4.818959 19 C 6.719473 3.629464 2.369356 4.898543 4.852066 20 C 5.545599 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803027 2.867073 2.393048 2.697842 22 C 1.769250 6.642361 4.177082 2.860972 2.989476 23 C 1.680796 8.372720 6.592480 4.418931 4.366414 24 C 2.560247 8.511931 6.059134 4.890758 4.877705 25 C 3.989369 9.735106 7.067090 6.350120 6.313190 26 C 4.673011 10.798712 8.420031 7.290134 7.217873 27 C 6.051739 11.974383 9.437327 8.631267 8.551705 28 C 6.758031 12.190204 9.294652 9.125738 9.065016 29 C 6.313457 11.265793 8.093151 8.402046 8.371050 30 C 5.006630 10.011871 6.888741 7.019509 7.004828 31 C 8.181778 13.498067 10.540468 10.550434 10.482270 32 H 8.287135 5.793916 5.429767 5.613581 6.125568 33 H 4.975817 6.014511 5.567983 2.730964 3.430482 34 H 4.736789 2.554546 4.532843 2.450270 1.971211 35 H 8.040350 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091034 2.197066 3.374685 3.660618 37 H 2.414053 9.141368 7.660415 5.190175 5.092493 38 H 4.382149 10.827251 8.803132 7.130237 7.041976 39 H 6.736116 12.823557 10.462718 9.411526 9.314577 40 H 7.149984 11.630223 8.229008 9.037237 9.019677 41 H 4.964121 9.353782 5.950230 6.595798 6.614329 42 H 4.915196 6.231102 2.318999 3.301506 4.064215 43 H 3.896492 6.723828 3.876966 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929329 6.025307 0.000000 10 N 15.551499 14.356899 13.522656 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005458 15.516457 12 C 1.320126 2.205802 1.345761 6.786724 14.303351 13 C 3.592297 2.430310 1.440389 4.667908 12.103735 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484951 3.304165 2.947599 4.639545 12.053984 16 C 4.470684 3.855125 3.565058 5.563299 12.892787 17 C 5.183198 4.477016 4.553468 6.595851 13.670311 18 C 5.880345 4.692809 5.039059 6.838384 13.650733 19 C 5.869879 4.233081 4.612012 6.140412 12.897848 20 C 5.192198 3.495021 3.581945 5.041729 12.115813 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440688 7.954819 6.795588 2.303909 7.769470 24 C 8.856844 8.010773 6.990414 1.335829 6.853889 25 C 10.279972 9.321070 8.355247 2.435633 5.383617 26 C 11.269798 10.483340 9.437162 3.713668 4.829004 27 C 12.590108 11.707277 10.705884 4.855388 3.506361 28 C 13.001993 11.894174 11.008790 5.056402 2.591694 29 C 12.161585 10.889679 10.103466 4.214293 3.507998 30 C 10.792311 9.567185 8.752187 2.829926 4.828909 31 C 14.406513 13.246620 12.391552 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955266 16.433987 33 H 2.151099 3.232173 2.132615 6.573985 13.991209 34 H 4.291987 4.220802 3.696805 5.770756 13.118153 35 H 6.711780 5.591356 6.048738 7.763091 14.319452 36 H 6.271077 4.752662 4.175272 2.554824 9.726329 37 H 9.155214 8.850608 7.639330 3.340613 7.706687 38 H 11.112718 10.540591 9.409508 4.073007 5.627612 39 H 13.384523 12.610527 11.561272 5.818396 3.488867 40 H 12.663836 11.238475 10.557794 4.853406 3.490798 41 H 10.203339 8.824289 8.115015 2.468969 5.647608 42 H 4.204853 2.496856 2.051497 4.771779 11.977930 43 H 3.976944 3.229458 2.076828 4.558863 11.818891 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769866 2.560141 1.561567 0.000000 16 C 4.344736 3.973159 3.596003 2.563570 1.398167 17 C 4.845684 4.977285 4.736175 3.831991 2.395750 18 C 5.237583 5.728985 5.113321 4.359612 2.798074 19 C 5.075627 5.575958 4.447022 3.867067 2.435271 20 C 4.529588 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424129 22 C 6.825066 5.510217 3.564093 2.565697 3.609124 23 C 8.803740 7.155578 5.615329 4.720236 5.829927 24 C 9.012401 7.591640 5.669802 4.785901 5.750676 25 C 10.377494 9.017235 6.990704 6.156732 7.027680 26 C 11.481348 9.980406 8.107609 7.287127 8.231580 27 C 12.749037 11.304269 9.344444 8.548165 9.429197 28 C 13.017462 11.747241 9.604990 8.834261 9.585802 29 C 12.061742 10.948361 8.689271 7.934577 8.580562 30 C 10.717788 9.578396 7.347669 6.561148 7.249822 31 C 14.391941 13.155538 10.978046 10.229298 10.940310 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164413 34 H 4.495545 3.750865 3.838001 2.795637 2.181880 35 H 6.026130 6.686833 6.188926 5.445016 3.883761 36 H 5.947975 5.246298 2.895054 2.195119 2.667064 37 H 9.627051 7.870239 6.525520 5.665560 6.792374 38 H 11.451131 9.812780 8.150123 7.331384 8.366533 39 H 13.614290 12.086451 10.224063 9.433935 10.358443 40 H 12.455965 11.492156 9.143866 8.431390 8.956572 41 H 10.017146 9.040450 6.715101 5.953647 6.519446 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541371 4.670019 4.969600 4.268684 2.993036 22 C 4.481458 5.647091 6.067355 5.479538 4.284594 23 C 6.415124 7.602559 8.202275 7.778002 6.647908 24 C 6.527356 7.605167 7.972865 7.379800 6.293843 25 C 7.833028 8.820707 9.069359 8.415766 7.410305 26 C 8.945499 9.968905 10.312533 9.731077 8.717369 27 C 10.172278 11.132139 11.385249 10.759616 9.804033 28 C 10.416555 11.275391 11.357628 10.636009 9.763149 29 C 9.485409 10.280711 10.247317 9.451904 8.621115 30 C 8.160716 9.013754 9.047716 8.270403 7.369640 31 C 11.776427 12.586934 12.608362 11.867119 11.047792 32 H 5.000562 5.242010 5.486611 5.394497 5.087171 33 H 4.300765 5.449143 6.348508 6.247005 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849404 4.837374 3.896540 2.686669 37 H 7.272509 8.466180 9.145157 8.792224 7.676630 38 H 8.983714 10.075543 10.557786 10.066847 9.009464 39 H 11.049079 12.032680 12.346976 11.765489 10.798832 40 H 9.907610 10.605631 10.431885 9.570215 8.831501 41 H 7.503995 8.289231 8.208421 7.354857 6.493242 42 H 4.066162 5.018121 5.097425 4.181102 2.926800 43 H 4.458998 5.692745 6.155122 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019099 2.506586 1.400873 27 C 7.218997 5.984499 4.403886 3.775190 2.420118 28 C 7.413966 6.329536 5.216952 4.262233 2.791924 29 C 6.472040 5.549029 4.971951 3.755124 2.420680 30 C 5.105840 4.165288 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842313 10.005826 11.351616 33 H 4.647158 5.271562 6.603281 7.213133 8.658103 34 H 3.873561 4.588298 6.223333 6.566667 7.935345 35 H 6.005839 7.061410 9.143255 8.881430 9.916269 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202557 4.841419 2.712797 2.746678 2.167458 39 H 8.153574 6.872704 5.057051 4.651567 3.403768 40 H 6.954632 6.192112 5.917925 4.623381 3.405000 41 H 4.477436 3.778541 4.072691 2.667574 2.149547 42 H 2.693317 3.888084 6.087812 5.899809 7.096055 43 H 2.770719 3.486271 5.205692 5.384651 6.699875 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487121 13.738616 13.958708 12.959220 11.629329 33 H 9.506999 10.858705 11.417694 10.729376 9.360743 34 H 8.931412 10.213093 10.598283 9.781509 8.437790 35 H 11.154260 12.180958 12.101122 10.975348 9.830812 36 H 6.252445 7.325325 7.314282 6.223410 4.923612 37 H 2.884833 4.218143 5.266988 5.308238 4.319974 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300038 9.451092 9.560140 8.541032 7.253105 43 H 7.708956 8.959693 9.316914 8.507562 7.182063 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836397 4.164470 0.000000 34 H 11.984570 5.223724 3.852475 0.000000 35 H 13.308241 6.126483 7.329375 4.260448 0.000000 36 H 8.632011 6.781996 5.425805 4.510810 5.821531 37 H 6.598423 10.681204 7.211787 6.970725 10.070344 38 H 4.576424 12.486612 9.235760 8.839546 11.427233 39 H 2.672291 14.623037 11.574807 11.020940 13.143147 40 H 2.674147 13.303372 11.360109 10.304229 11.102502 41 H 4.593617 10.882885 8.934944 7.896140 8.979055 42 H 10.883983 4.586868 3.829267 4.541593 6.136187 43 H 10.691776 5.131900 2.758222 4.519609 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607661 2.210946 0.000000 39 H 8.326284 4.658932 2.450558 0.000000 40 H 6.548043 6.333965 4.960918 4.306063 0.000000 41 H 4.115061 4.805248 4.303163 4.959302 2.478216 42 H 2.668475 7.061661 8.473477 10.384607 8.879139 43 H 3.314865 6.033470 7.671612 9.782004 9.039476 41 42 43 41 H 0.000000 42 H 6.513060 0.000000 43 H 6.669557 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167519 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475294020 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000007 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 767 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2900 231. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 2 cycles NFock= 2 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 0.000000178 0.000000066 0.000000162 2 9 -0.000001538 -0.000000404 0.000000713 3 9 -0.000000537 -0.000000196 -0.000000455 4 8 -0.000000585 -0.000000189 -0.000000015 5 1 -0.000000566 -0.000000153 0.000000269 6 7 -0.000001518 -0.000000536 -0.000000702 7 7 -0.000001209 -0.000000450 -0.000000829 8 7 -0.000000975 -0.000000357 -0.000000709 9 7 0.000000532 0.000000113 0.000000024 10 7 0.000002570 0.000000840 0.000000520 11 6 -0.000001545 -0.000000515 -0.000000820 12 6 -0.000001159 -0.000000438 -0.000000606 13 6 -0.000000583 -0.000000235 -0.000000615 14 6 -0.000000530 -0.000000150 -0.000000140 15 6 -0.000000788 -0.000000240 -0.000000036 16 6 -0.000001011 -0.000000250 0.000000316 17 6 -0.000001273 -0.000000408 0.000000452 18 6 -0.000001294 -0.000000424 0.000000275 19 6 -0.000000961 -0.000000109 0.000000046 20 6 -0.000000705 -0.000000359 -0.000000076 21 6 -0.000000115 -0.000000063 -0.000000130 22 6 0.000000182 0.000000121 0.000000022 23 6 0.000000628 0.000000210 0.000000301 24 6 0.000000769 0.000000299 0.000000214 25 6 0.000001156 0.000000378 0.000000286 26 6 0.000001434 0.000000483 0.000000406 27 6 0.000001796 0.000000614 0.000000466 28 6 0.000001883 0.000000639 0.000000422 29 6 0.000001617 0.000000498 0.000000276 30 6 0.000001255 0.000000399 0.000000208 31 6 0.000002289 0.000000704 0.000000373 32 1 -0.000001795 -0.000000634 -0.000000918 33 1 -0.000001022 -0.000000356 -0.000000532 34 1 -0.000001076 -0.000000288 0.000000382 35 1 -0.000001418 -0.000000373 0.000000481 36 1 -0.000000053 -0.000000064 -0.000000230 37 1 0.000000773 0.000000270 0.000000411 38 1 0.000001360 0.000000459 0.000000462 39 1 0.000002004 0.000000665 0.000000563 40 1 0.000001702 0.000000530 0.000000200 41 1 0.000001051 0.000000327 0.000000100 42 1 -0.000000516 -0.000000236 -0.000000791 43 1 -0.000000406 -0.000000189 -0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002570 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000017 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 Trust test= 0.00D+00 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.72395442D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 -0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 -0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 -0.00000 0.00000 -0.00000 -0.00000 2.25318 A8 1.95705 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 -0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 -0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 -0.00000 0.00000 0.00000 0.00000 1.93411 A25 1.93513 0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 -0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09313 -0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 -0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07060 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 -0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 -0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 -0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 -0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 -0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06900 0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 -0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 -0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 -0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00000 0.00000 3.13751 D5 -2.86446 0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 0.00000 0.00000 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0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.995844D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200633 5.357295 7.722662 2 9 0 -0.349940 7.417920 1.469645 3 9 0 2.952296 10.149493 4.814109 4 8 0 2.729769 5.925645 5.047763 5 1 0 1.785160 5.732424 4.980054 6 7 0 5.158140 6.088300 1.631966 7 7 0 4.906008 8.150132 2.525576 8 7 0 4.745849 7.199236 3.471100 9 7 0 1.882688 7.727842 8.746254 10 7 0 -0.105257 9.146657 15.942535 11 6 0 5.151688 7.433683 1.444577 12 6 0 4.894501 5.980086 2.920965 13 6 0 4.414085 7.549013 4.828417 14 6 0 2.914235 7.317101 5.135083 15 6 0 2.014237 8.094521 4.123098 16 6 0 1.193721 7.391095 3.236070 17 6 0 0.433814 8.105558 2.322609 18 6 0 0.417202 9.501080 2.306429 19 6 0 1.256576 10.199046 3.160046 20 6 0 2.045112 9.486313 4.023924 21 6 0 2.562550 7.842266 6.470887 22 6 0 2.206072 7.121806 7.593368 23 6 0 1.769432 5.504771 9.340498 24 6 0 1.643092 6.851458 9.725531 25 6 0 1.270722 7.321067 11.068395 26 6 0 1.070029 6.427763 12.128666 27 6 0 0.716067 6.893108 13.384897 28 6 0 0.558525 8.268838 13.596111 29 6 0 0.758919 9.171492 12.542736 30 6 0 1.112129 8.695801 11.291400 31 6 0 0.192510 8.752930 14.890550 32 1 0 5.339611 7.900404 0.486914 33 1 0 4.803715 5.067508 3.491964 34 1 0 1.168354 6.308347 3.198615 35 1 0 -0.298618 9.996175 1.649636 36 1 0 2.576532 8.920318 6.595972 37 1 0 1.619125 4.621713 9.947166 38 1 0 1.191478 5.359511 11.987031 39 1 0 0.562415 6.197422 14.202300 40 1 0 0.636566 10.235982 12.710084 41 1 0 1.268529 9.385577 10.469774 42 1 0 4.668007 8.597200 4.970526 43 1 0 4.998725 6.932102 5.515093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060583 0.000000 3 F 5.655957 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799150 4.441004 4.571679 0.966543 0.000000 6 N 6.810124 5.668614 5.611156 4.194176 4.765851 7 N 6.490662 5.410741 3.612731 4.005719 4.648599 8 N 5.286459 5.479115 3.704663 2.858754 3.632376 9 N 2.601600 7.617724 4.740276 4.200511 4.263270 10 N 9.340380 14.577823 11.584307 11.709327 11.636436 11 C 7.241165 5.501708 4.854555 4.595957 5.169854 12 C 5.540857 5.628309 4.973944 3.035177 3.737538 13 C 4.252018 5.830477 2.983208 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525928 3.617724 2.362279 2.463943 2.523164 16 C 5.027895 2.346032 3.632018 2.790917 2.478401 17 C 6.311511 1.347095 4.089987 4.177307 3.810500 18 C 7.048913 2.372398 3.624307 5.064249 4.818958 19 C 6.719470 3.629464 2.369356 4.898544 4.852066 20 C 5.545597 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803024 2.867074 2.393048 2.697843 22 C 1.769250 6.642353 4.177083 2.860972 2.989475 23 C 1.680796 8.372706 6.592481 4.418931 4.366411 24 C 2.560247 8.511916 6.059135 4.890758 4.877702 25 C 3.989369 9.735088 7.067091 6.350120 6.313187 26 C 4.673012 10.798679 8.420033 7.290134 7.217865 27 C 6.051740 11.974349 9.437328 8.631267 8.551698 28 C 6.758032 12.190182 9.294652 9.125738 9.065013 29 C 6.313458 11.265785 8.093149 8.402046 8.371052 30 C 5.006631 10.011867 6.888739 7.019510 7.004831 31 C 8.181779 13.498044 10.540467 10.550434 10.482267 32 H 8.287137 5.793923 5.429761 5.613582 6.125567 33 H 4.975824 6.014514 5.567980 2.730964 3.430481 34 H 4.736782 2.554546 4.532844 2.450271 1.971208 35 H 8.040343 2.585040 4.539365 6.106359 5.797706 36 H 3.755778 6.091032 2.197068 3.374685 3.660619 37 H 2.414052 9.141354 7.660416 5.190175 5.092489 38 H 4.382150 10.827207 8.803137 7.130237 7.041963 39 H 6.736117 12.823514 10.462720 9.411526 9.314566 40 H 7.149984 11.630225 8.229004 9.037237 9.019682 41 H 4.964121 9.353793 5.950226 6.595798 6.614338 42 H 4.915199 6.231104 2.318997 3.301506 4.064215 43 H 3.896499 6.723830 3.876965 2.525770 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001860 6.929331 6.025310 0.000000 10 N 15.551503 14.356901 13.522661 7.599435 0.000000 11 C 1.358385 1.319931 2.080016 8.005459 15.516460 12 C 1.320126 2.205803 1.345761 6.786727 14.303357 13 C 3.592297 2.430310 1.440389 4.667911 12.103740 14 C 4.337844 3.386831 2.477406 3.778009 11.369504 15 C 4.484951 3.304166 2.947599 4.639540 12.053976 16 C 4.470687 3.855129 3.565061 5.563290 12.892773 17 C 5.183201 4.477020 4.553470 6.595841 13.670291 18 C 5.880345 4.692810 5.039060 6.838375 13.650713 19 C 5.869877 4.233079 4.612011 6.140406 12.897834 20 C 5.192196 3.495019 3.581943 5.041726 12.115805 21 C 5.764429 4.599136 3.765501 2.377520 9.926265 22 C 6.732098 5.833491 4.842473 1.342015 8.896677 23 C 8.440694 7.954822 6.795594 2.303909 7.769471 24 C 8.856849 8.010776 6.990419 1.335829 6.853889 25 C 10.279977 9.321073 8.355252 2.435633 5.383617 26 C 11.269809 10.483350 9.437175 3.713669 4.829003 27 C 12.590119 11.707287 10.705896 4.855388 3.506361 28 C 13.001998 11.894176 11.008795 5.056401 2.591694 29 C 12.161583 10.889674 10.103463 4.214292 3.507998 30 C 10.792308 9.567180 8.752183 2.829924 4.828908 31 C 14.406518 13.246622 12.391557 6.454446 1.162050 32 H 2.151231 2.099171 3.122429 8.955266 16.433988 33 H 2.151099 3.232173 2.132615 6.573990 13.991218 34 H 4.291993 4.220807 3.696809 5.770748 13.118139 35 H 6.711781 5.591358 6.048739 7.763080 14.319428 36 H 6.271075 4.752660 4.175271 2.554824 9.726327 37 H 9.155220 8.850612 7.639336 3.340613 7.706689 38 H 11.112736 10.540608 9.409528 4.073009 5.627611 39 H 13.384539 12.610541 11.561288 5.818397 3.488867 40 H 12.663830 11.238465 10.557786 4.853405 3.490798 41 H 10.203331 8.824277 8.115003 2.468967 5.647608 42 H 4.204853 2.496856 2.051497 4.771783 11.977935 43 H 3.976944 3.229458 2.076828 4.558869 11.818901 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317362 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560142 1.561567 0.000000 16 C 4.344740 3.973162 3.596005 2.563570 1.398167 17 C 4.845688 4.977288 4.736177 3.831991 2.395749 18 C 5.237584 5.728985 5.113322 4.359612 2.798073 19 C 5.075625 5.575957 4.447022 3.867067 2.435271 20 C 4.529585 4.650717 3.164233 2.587571 1.395662 21 C 5.668718 4.637635 2.492365 1.477787 2.424128 22 C 6.825067 5.510220 3.564096 2.565697 3.609120 23 C 8.803744 7.155584 5.615335 4.720236 5.829923 24 C 9.012404 7.591645 5.669807 4.785901 5.750671 25 C 10.377497 9.017241 6.990709 6.156732 7.027674 26 C 11.481358 9.980419 8.107623 7.287128 8.231570 27 C 12.749046 11.304282 9.344458 8.548166 9.429187 28 C 13.017465 11.747247 9.604995 8.834261 9.585795 29 C 12.061738 10.948360 8.689268 7.934575 8.580559 30 C 10.717784 9.578394 7.347665 6.561146 7.249820 31 C 14.391943 13.155544 10.978052 10.229297 10.940302 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495551 3.750870 3.838004 2.795638 2.181881 35 H 6.026131 6.686834 6.188927 5.445016 3.883761 36 H 5.947974 5.246297 2.895053 2.195119 2.667063 37 H 9.627055 7.870246 6.525525 5.665560 6.792369 38 H 11.451148 9.812800 8.150145 7.331388 8.366520 39 H 13.614303 12.086468 10.224081 9.433937 10.358431 40 H 12.455956 11.492150 9.143857 8.431387 8.956571 41 H 10.017135 9.040441 6.715087 5.953644 6.519449 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541368 4.670016 4.969597 4.268682 2.993035 22 C 4.481452 5.647084 6.067349 5.479534 4.284592 23 C 6.415115 7.602547 8.202265 7.777996 6.647904 24 C 6.527346 7.605155 7.972853 7.379793 6.293839 25 C 7.833017 8.820692 9.069345 8.415756 7.410300 26 C 8.945478 9.968878 10.312508 9.731060 8.717360 27 C 10.172258 11.132112 11.385223 10.759598 9.804024 28 C 10.416542 11.275374 11.357611 10.635997 9.763142 29 C 9.485404 10.280705 10.247311 9.451899 8.621111 30 C 8.160714 9.013750 9.047713 8.270400 7.369638 31 C 11.776413 12.586916 12.608343 11.867106 11.047784 32 H 5.000566 5.242014 5.486612 5.394495 5.087168 33 H 4.300767 5.449145 6.348509 6.247004 5.236288 34 H 1.083692 2.130000 3.399084 3.891890 3.398427 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942034 4.849403 4.837373 3.896539 2.686669 37 H 7.272500 8.466168 9.145147 8.792217 7.676626 38 H 8.983688 10.075508 10.557754 10.066827 9.009453 39 H 11.049054 12.032646 12.346943 11.765467 10.798820 40 H 9.907610 10.605633 10.431886 9.570214 8.831499 41 H 7.504001 8.289240 8.208429 7.354863 6.493244 42 H 4.066164 5.018123 5.097426 4.181102 2.926800 43 H 4.459000 5.692747 6.155122 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524176 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556027 1.470536 0.000000 26 C 6.019876 4.726651 3.019100 2.506587 1.400873 27 C 7.218998 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216953 4.262233 2.791924 29 C 6.472038 5.549028 4.971952 3.755124 2.420680 30 C 5.105838 4.165287 3.797464 2.476987 1.401704 31 C 8.794152 7.743634 6.621200 5.691853 4.221568 32 H 6.597226 7.805573 9.842316 10.005828 11.351618 33 H 4.647159 5.271565 6.603289 7.213139 8.658111 34 H 3.873558 4.588292 6.223323 6.566657 7.935334 35 H 6.005836 7.061403 9.143243 8.881417 9.916252 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240862 2.943646 38 H 6.202560 4.841421 2.712797 2.746678 2.167458 39 H 8.153575 6.872705 5.057052 4.651567 3.403768 40 H 6.954629 6.192110 5.917926 4.623381 3.405000 41 H 4.477432 3.778540 4.072692 2.667574 2.149547 42 H 2.693317 3.888086 6.087817 5.899814 7.096061 43 H 2.770720 3.486277 5.205702 5.384661 6.699886 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418012 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487130 13.738623 13.958710 12.959215 11.629324 33 H 9.507015 10.858720 11.417702 10.729377 9.360743 34 H 8.931391 10.213072 10.598270 9.781504 8.437787 35 H 11.154230 12.180926 12.101101 10.975341 9.830808 36 H 6.252446 7.325326 7.314281 6.223407 4.923608 37 H 2.884834 4.218144 5.266991 5.308241 4.319977 38 H 1.084423 2.128841 3.384369 3.876482 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158886 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300053 9.451106 9.560145 8.541027 7.253099 43 H 7.708980 8.959715 9.316925 8.507561 7.182060 31 32 33 34 35 31 C 0.000000 32 H 15.319405 0.000000 33 H 12.836405 4.164470 0.000000 34 H 11.984556 5.223730 3.852479 0.000000 35 H 13.308218 6.126485 7.329376 4.260448 0.000000 36 H 8.632009 6.781993 5.425805 4.510808 5.821529 37 H 6.598426 10.681208 7.211794 6.970715 10.070332 38 H 4.576423 12.486626 9.235783 8.839518 11.427194 39 H 2.672291 14.623049 11.574827 11.020914 13.143107 40 H 2.674147 13.303362 11.360105 10.304230 11.102503 41 H 4.593616 10.882874 8.934937 7.896147 8.979066 42 H 10.883988 4.586867 3.829267 4.541595 6.136188 43 H 10.691787 5.131900 2.758222 4.519611 7.238242 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607665 2.210945 0.000000 39 H 8.326286 4.658933 2.450557 0.000000 40 H 6.548038 6.333968 4.960918 4.306063 0.000000 41 H 4.115055 4.805251 4.303163 4.959302 2.478216 42 H 2.668474 7.061666 8.473502 10.384627 8.879126 43 H 3.314864 6.033479 7.671646 9.782033 9.039466 41 42 43 41 H 0.000000 42 H 6.513043 0.000000 43 H 6.669540 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167515 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6477067056 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.000031 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 107. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2710 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 107. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3261 364. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000155 0.000000056 0.000000222 2 9 -0.000001504 -0.000000392 0.000000734 3 9 -0.000000511 -0.000000206 -0.000000440 4 8 -0.000000535 -0.000000201 -0.000000021 5 1 -0.000000610 -0.000000156 0.000000253 6 7 -0.000001514 -0.000000524 -0.000000741 7 7 -0.000001222 -0.000000493 -0.000000797 8 7 -0.000000979 -0.000000374 -0.000000652 9 7 0.000000530 0.000000210 0.000000056 10 7 0.000002585 0.000000823 0.000000479 11 6 -0.000001522 -0.000000539 -0.000000872 12 6 -0.000001162 -0.000000359 -0.000000620 13 6 -0.000000614 -0.000000258 -0.000000659 14 6 -0.000000447 -0.000000110 -0.000000168 15 6 -0.000000739 -0.000000269 0.000000046 16 6 -0.000001073 -0.000000297 0.000000235 17 6 -0.000001305 -0.000000290 0.000000407 18 6 -0.000001192 -0.000000342 0.000000365 19 6 -0.000001022 -0.000000424 0.000000005 20 6 -0.000000791 -0.000000130 -0.000000139 21 6 -0.000000119 -0.000000075 -0.000000201 22 6 0.000000168 0.000000042 0.000000095 23 6 0.000000629 0.000000224 0.000000259 24 6 0.000000744 0.000000193 0.000000236 25 6 0.000001173 0.000000386 0.000000263 26 6 0.000001440 0.000000453 0.000000417 27 6 0.000001804 0.000000608 0.000000476 28 6 0.000001915 0.000000578 0.000000336 29 6 0.000001607 0.000000534 0.000000267 30 6 0.000001252 0.000000412 0.000000184 31 6 0.000002232 0.000000773 0.000000545 32 1 -0.000001788 -0.000000633 -0.000000924 33 1 -0.000001027 -0.000000367 -0.000000507 34 1 -0.000001080 -0.000000309 0.000000396 35 1 -0.000001411 -0.000000403 0.000000491 36 1 -0.000000055 -0.000000001 -0.000000232 37 1 0.000000781 0.000000279 0.000000410 38 1 0.000001388 0.000000454 0.000000456 39 1 0.000002022 0.000000670 0.000000569 40 1 0.000001683 0.000000540 0.000000200 41 1 0.000001034 0.000000332 0.000000082 42 1 -0.000000506 -0.000000222 -0.000000781 43 1 -0.000000413 -0.000000192 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002585 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000024 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= 5.46D-12 DEPred=-2.00D-12 R=-2.73D+00 Trust test=-2.73D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-9.11318791D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 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1.84597 A27 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 -0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 -0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A33 2.06349 -0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 -0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 -0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 -0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 -0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 -0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00001 -0.00001 3.13751 D5 -2.86446 0.00000 0.00000 -0.00000 -0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 -0.00000 -0.00000 -0.76025 D7 1.31340 0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D11 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10797 -0.00000 0.00000 -0.00000 -0.00000 -3.10797 D14 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13258 0.00000 0.00000 0.00000 0.00000 -3.13258 D16 0.00642 0.00000 0.00000 0.00000 0.00000 0.00642 D17 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 D18 3.10576 0.00000 0.00000 0.00000 0.00000 3.10576 D19 -0.03724 0.00000 0.00000 0.00000 0.00000 -0.03724 D20 1.78166 0.00000 0.00000 -0.00000 -0.00000 1.78166 D21 -0.33354 -0.00000 0.00000 -0.00000 -0.00000 -0.33354 D22 -2.41290 0.00000 0.00000 -0.00000 -0.00000 -2.41290 D23 -1.31351 0.00000 0.00000 -0.00000 -0.00000 -1.31351 D24 2.85448 -0.00000 0.00000 -0.00000 -0.00000 2.85448 D25 0.77512 -0.00000 0.00000 -0.00000 -0.00000 0.77512 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08017 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D82 -3.08180 0.00000 0.00000 0.00009 0.00009 -3.08171 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13673 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00001 -0.00001 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000347 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.237076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200596 5.357296 7.722655 2 9 0 -0.349916 7.417960 1.469608 3 9 0 2.952307 10.149495 4.814116 4 8 0 2.729738 5.925648 5.047758 5 1 0 1.785127 5.732437 4.980042 6 7 0 5.158140 6.088275 1.631983 7 7 0 4.906021 8.150109 2.525589 8 7 0 4.745844 7.199216 3.471113 9 7 0 1.882674 7.727845 8.746253 10 7 0 -0.105226 9.146646 15.942550 11 6 0 5.151703 7.433657 1.444593 12 6 0 4.894490 5.980064 2.920980 13 6 0 4.414073 7.548998 4.828427 14 6 0 2.914218 7.317102 5.135081 15 6 0 2.014237 8.094533 4.123089 16 6 0 1.193726 7.391117 3.236050 17 6 0 0.433834 8.105589 2.322584 18 6 0 0.417233 9.501111 2.306408 19 6 0 1.256603 10.199067 3.160037 20 6 0 2.045125 9.486325 4.023921 21 6 0 2.562532 7.842268 6.470884 22 6 0 2.206049 7.121808 7.593364 23 6 0 1.769404 5.504774 9.340492 24 6 0 1.643078 6.851461 9.725530 25 6 0 1.270718 7.321068 11.068397 26 6 0 1.070125 6.427767 12.128690 27 6 0 0.716172 6.893109 13.384924 28 6 0 0.558539 8.268832 13.596119 29 6 0 0.758834 9.171482 12.542722 30 6 0 1.112036 8.695794 11.291382 31 6 0 0.192533 8.752921 14.890562 32 1 0 5.339638 7.900375 0.486930 33 1 0 4.803690 5.067488 3.491979 34 1 0 1.168350 6.308369 3.198592 35 1 0 -0.298576 9.996214 1.649610 36 1 0 2.576521 8.920320 6.595971 37 1 0 1.619085 4.621716 9.947159 38 1 0 1.191652 5.359522 11.987070 39 1 0 0.562599 6.197427 14.202345 40 1 0 0.636411 10.235966 12.710055 41 1 0 1.268360 9.385566 10.469739 42 1 0 4.668006 8.597182 4.970537 43 1 0 4.998702 6.932081 5.515107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060597 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799155 4.441007 4.571678 0.966543 0.000000 6 N 6.810116 5.668607 5.611166 4.194175 4.765851 7 N 6.490657 5.410731 3.612741 4.005717 4.648597 8 N 5.286451 5.479109 3.704670 2.858753 3.632376 9 N 2.601601 7.617745 4.740274 4.200511 4.263275 10 N 9.340378 14.577869 11.584310 11.709327 11.636444 11 C 7.241158 5.501698 4.854566 4.595955 5.169853 12 C 5.540847 5.628305 4.973952 3.035176 3.737538 13 C 4.252011 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525932 3.617725 2.362279 2.463943 2.523164 16 C 5.027905 2.346032 3.632017 2.790917 2.478403 17 C 6.311523 1.347095 4.089987 4.177307 3.810502 18 C 7.048923 2.372398 3.624307 5.064249 4.818958 19 C 6.719475 3.629464 2.369356 4.898544 4.852066 20 C 5.545600 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803029 2.867072 2.393048 2.697843 22 C 1.769251 6.642367 4.177081 2.860972 2.989478 23 C 1.680796 8.372730 6.592479 4.418930 4.366418 24 C 2.560246 8.511944 6.059133 4.890758 4.877709 25 C 3.989368 9.735121 7.067090 6.350120 6.313195 26 C 4.673010 10.798751 8.420027 7.290133 7.217887 27 C 6.051738 11.974422 9.437325 8.631267 8.551718 28 C 6.758030 12.190223 9.294654 9.125738 9.065021 29 C 6.313456 11.265789 8.093156 8.402046 8.371047 30 C 5.006630 10.011863 6.888746 7.019509 7.004823 31 C 8.181777 13.498087 10.540471 10.550435 10.482275 32 H 8.287132 5.793911 5.429773 5.613580 6.125566 33 H 4.975812 6.014512 5.567986 2.730964 3.430482 34 H 4.736794 2.554546 4.532843 2.450271 1.971212 35 H 8.040354 2.585040 4.539365 6.106358 5.797706 36 H 3.755778 6.091035 2.197065 3.374685 3.660618 37 H 2.414053 9.141379 7.660414 5.190175 5.092497 38 H 4.382147 10.827308 8.803125 7.130236 7.041997 39 H 6.736115 12.823610 10.462714 9.411526 9.314594 40 H 7.149983 11.630204 8.229016 9.037238 9.019669 41 H 4.964121 9.353751 5.950238 6.595797 6.614316 42 H 4.915193 6.231100 2.319001 3.301506 4.064215 43 H 3.896487 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025305 0.000000 10 N 15.551495 14.356898 13.522652 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205802 1.345761 6.786721 14.303345 13 C 3.592297 2.430310 1.440389 4.667904 12.103730 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484953 3.304165 2.947599 4.639548 12.053992 16 C 4.470683 3.855121 3.565056 5.563305 12.892800 17 C 5.183199 4.477013 4.553467 6.595858 13.670328 18 C 5.880348 4.692809 5.039061 6.838391 13.650750 19 C 5.869885 4.233084 4.612014 6.140416 12.897861 20 C 5.192203 3.495024 3.581948 5.041732 12.115821 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833489 4.842469 1.342015 8.896677 23 C 8.440683 7.954815 6.795583 2.303909 7.769468 24 C 8.856840 8.010770 6.990410 1.335829 6.853888 25 C 10.279968 9.321068 8.355242 2.435634 5.383617 26 C 11.269782 10.483326 9.437145 3.713667 4.829004 27 C 12.590094 11.707265 10.705869 4.855387 3.506361 28 C 13.001989 11.894172 11.008785 5.056402 2.591694 29 C 12.161590 10.889688 10.103474 4.214295 3.507998 30 C 10.792317 9.567195 8.752195 2.829928 4.828909 31 C 14.406509 13.246619 12.391548 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433987 33 H 2.151099 3.232172 2.132615 6.573981 13.991201 34 H 4.291984 4.220796 3.696801 5.770764 13.118166 35 H 6.711784 5.591357 6.048739 7.763098 14.319473 36 H 6.271078 4.752663 4.175273 2.554825 9.726331 37 H 9.155209 8.850605 7.639326 3.340612 7.706682 38 H 11.112692 10.540566 9.409479 4.073004 5.627613 39 H 13.384503 12.610508 11.561249 5.818395 3.488867 40 H 12.663849 11.238493 10.557810 4.853409 3.490797 41 H 10.203355 8.824311 8.115035 2.468973 5.647608 42 H 4.204853 2.496857 2.051497 4.771777 11.977927 43 H 3.976944 3.229459 2.076827 4.558856 11.818881 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465218 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177893 3.769867 2.560141 1.561567 0.000000 16 C 4.344734 3.973159 3.596002 2.563570 1.398167 17 C 4.845683 4.977287 4.736174 3.831991 2.395750 18 C 5.237585 5.728988 5.113321 4.359612 2.798074 19 C 5.075632 5.575962 4.447022 3.867067 2.435271 20 C 4.529592 4.650723 3.164235 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510215 3.564091 2.565697 3.609126 23 C 8.803736 7.155572 5.615325 4.720236 5.829931 24 C 9.012398 7.591634 5.669797 4.785901 5.750680 25 C 10.377491 9.017229 6.990698 6.156732 7.027686 26 C 11.481334 9.980388 8.107589 7.287124 8.231592 27 C 12.749025 11.304253 9.344427 8.548164 9.429209 28 C 13.017460 11.747235 9.604985 8.834262 9.585809 29 C 12.061750 10.948366 8.689280 7.934580 8.580563 30 C 10.717796 9.578402 7.347679 6.561151 7.249821 31 C 14.391939 13.155532 10.978042 10.229299 10.940317 32 H 1.081787 3.132148 4.452946 5.275241 4.931292 33 H 3.148279 1.080315 2.845309 3.366103 4.164415 34 H 4.495540 3.750863 3.838000 2.795637 2.181880 35 H 6.026132 6.686836 6.188926 5.445016 3.883761 36 H 5.947977 5.246299 2.895054 2.195119 2.667064 37 H 9.627047 7.870234 6.525516 5.665561 6.792377 38 H 11.451108 9.812751 8.150091 7.331379 8.366548 39 H 13.614272 12.086428 10.224038 9.433932 10.358459 40 H 12.455980 11.492169 9.143884 8.431395 8.956569 41 H 10.017164 9.040466 6.715125 5.953652 6.519438 42 H 3.744334 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541373 4.670020 4.969601 4.268684 2.993036 22 C 4.481463 5.647096 6.067359 5.479540 4.284595 23 C 6.415131 7.602567 8.202282 7.778007 6.647910 24 C 6.527365 7.605177 7.972873 7.379805 6.293846 25 C 7.833038 8.820719 9.069370 8.415773 7.410310 26 C 8.945522 9.968936 10.312562 9.731096 8.717379 27 C 10.172301 11.132170 11.385278 10.759635 9.804044 28 C 10.416567 11.275407 11.357643 10.636020 9.763156 29 C 9.485408 10.280708 10.247315 9.451903 8.621116 30 C 8.160712 9.013747 9.047709 8.270399 7.369640 31 C 11.776440 12.586951 12.608378 11.867131 11.047799 32 H 5.000559 5.242008 5.486613 5.394502 5.087176 33 H 4.300767 5.449146 6.348512 6.247009 5.236293 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849405 4.837375 3.896540 2.686669 37 H 7.272516 8.466188 9.145164 8.792228 7.676632 38 H 8.983748 10.075588 10.557827 10.066873 9.009476 39 H 11.049110 12.032722 12.347015 11.765515 10.798845 40 H 9.907600 10.605617 10.431870 9.570206 8.831499 41 H 7.503976 8.289205 8.208395 7.354840 6.493234 42 H 4.066161 5.018120 5.097425 4.181102 2.926801 43 H 4.458998 5.692745 6.155122 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019872 4.726648 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403885 3.775190 2.420118 28 C 7.413967 6.329536 5.216950 4.262233 2.791923 29 C 6.472043 5.549030 4.971949 3.755124 2.420680 30 C 5.105844 4.165289 3.797461 2.476987 1.401704 31 C 8.794154 7.743634 6.621197 5.691853 4.221567 32 H 6.597227 7.805572 9.842309 10.005824 11.351614 33 H 4.647157 5.271558 6.603273 7.213126 8.658095 34 H 3.873563 4.588303 6.223341 6.566676 7.935356 35 H 6.005840 7.061414 9.143263 8.881440 9.916282 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202551 4.841416 2.712797 2.746676 2.167458 39 H 8.153571 6.872703 5.057050 4.651567 3.403768 40 H 6.954638 6.192114 5.917923 4.623381 3.405000 41 H 4.477442 3.778544 4.072689 2.667574 2.149547 42 H 2.693318 3.888082 6.087807 5.899805 7.096050 43 H 2.770717 3.486267 5.205684 5.384642 6.699866 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487110 13.738606 13.958707 12.959228 11.629338 33 H 9.506979 10.858686 11.417686 10.729379 9.360748 34 H 8.931437 10.213117 10.598295 9.781507 8.437785 35 H 11.154295 12.180993 12.101140 10.975344 9.830803 36 H 6.252442 7.325323 7.314284 6.223416 4.923617 37 H 2.884832 4.218140 5.266984 5.308234 4.319970 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145392 1.084122 42 H 8.300017 9.451073 9.560136 8.541044 7.253119 43 H 7.708926 8.959665 9.316904 8.507571 7.182075 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836388 4.164470 0.000000 34 H 11.984583 5.223718 3.852475 0.000000 35 H 13.308260 6.126485 7.329379 4.260448 0.000000 36 H 8.632013 6.781998 5.425805 4.510811 5.821531 37 H 6.598419 10.681201 7.211780 6.970734 10.070352 38 H 4.576424 12.486591 9.235728 8.839582 11.427282 39 H 2.672291 14.623021 11.574781 11.020973 13.143195 40 H 2.674147 13.303388 11.360119 10.304218 11.102483 41 H 4.593617 10.882903 8.934959 7.896121 8.979024 42 H 10.883980 4.586868 3.829267 4.541591 6.136187 43 H 10.691766 5.131900 2.758221 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607654 2.210948 0.000000 39 H 8.326281 4.658931 2.450559 0.000000 40 H 6.548051 6.333960 4.960918 4.306063 0.000000 41 H 4.115072 4.805243 4.303163 4.959302 2.478216 42 H 2.668477 7.061658 8.473442 10.384579 8.879162 43 H 3.314864 6.033463 7.671563 9.781965 9.039498 41 42 43 41 H 0.000000 42 H 6.513092 0.000000 43 H 6.669589 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167521 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473436595 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000081 0.000046 -0.000026 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3462 1164. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2988 859. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000188 0.000000084 0.000000165 2 9 -0.000001547 -0.000000402 0.000000733 3 9 -0.000000562 -0.000000199 -0.000000446 4 8 -0.000000562 -0.000000137 -0.000000010 5 1 -0.000000616 -0.000000161 0.000000286 6 7 -0.000001531 -0.000000510 -0.000000629 7 7 -0.000001202 -0.000000323 -0.000000796 8 7 -0.000000999 -0.000000335 -0.000000714 9 7 0.000000469 0.000000149 0.000000193 10 7 0.000002562 0.000000835 0.000000503 11 6 -0.000001557 -0.000000656 -0.000000783 12 6 -0.000001141 -0.000000482 -0.000000705 13 6 -0.000000499 -0.000000203 -0.000000644 14 6 -0.000000569 -0.000000291 -0.000000211 15 6 -0.000000778 -0.000000158 -0.000000043 16 6 -0.000001052 -0.000000368 0.000000302 17 6 -0.000001242 -0.000000367 0.000000457 18 6 -0.000001299 -0.000000355 0.000000305 19 6 -0.000000974 -0.000000230 0.000000027 20 6 -0.000000685 -0.000000291 -0.000000112 21 6 -0.000000101 0.000000013 -0.000000049 22 6 0.000000191 -0.000000015 -0.000000089 23 6 0.000000638 0.000000237 0.000000320 24 6 0.000000851 0.000000253 0.000000124 25 6 0.000001138 0.000000341 0.000000248 26 6 0.000001414 0.000000502 0.000000440 27 6 0.000001802 0.000000550 0.000000423 28 6 0.000001875 0.000000644 0.000000422 29 6 0.000001643 0.000000494 0.000000236 30 6 0.000001253 0.000000440 0.000000244 31 6 0.000002297 0.000000719 0.000000423 32 1 -0.000001802 -0.000000622 -0.000000896 33 1 -0.000001016 -0.000000355 -0.000000557 34 1 -0.000001049 -0.000000286 0.000000379 35 1 -0.000001390 -0.000000367 0.000000479 36 1 -0.000000057 -0.000000052 -0.000000225 37 1 0.000000773 0.000000313 0.000000369 38 1 0.000001341 0.000000488 0.000000485 39 1 0.000002004 0.000000664 0.000000575 40 1 0.000001698 0.000000540 0.000000201 41 1 0.000001051 0.000000324 0.000000106 42 1 -0.000000552 -0.000000227 -0.000000792 43 1 -0.000000408 -0.000000199 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002562 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000027 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= 9.55D-12 DEPred=-1.24D-11 R=-7.72D-01 Trust test=-7.72D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-8.59620480D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54448 0.45552 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 -0.00000 0.00000 -0.00000 2.59601 R5 1.82650 0.00000 -0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 -0.00000 0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 -0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 -0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 -0.00000 0.00000 0.00000 2.53604 R14 2.52435 -0.00000 -0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 -0.00000 0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 -0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 -0.00000 0.00000 -0.00000 2.05569 R20 2.06483 0.00000 -0.00000 0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 -0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 -0.00000 0.00000 0.00000 2.64215 R24 2.63742 -0.00000 -0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 -0.00000 0.00000 2.61873 R29 2.06049 -0.00000 -0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 -0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-6.808527D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200612 5.357296 7.722659 2 9 0 -0.349922 7.417942 1.469618 3 9 0 2.952299 10.149495 4.814114 4 8 0 2.729749 5.925647 5.047760 5 1 0 1.785138 5.732432 4.980048 6 7 0 5.158140 6.088286 1.631977 7 7 0 4.906016 8.150120 2.525585 8 7 0 4.745845 7.199225 3.471109 9 7 0 1.882678 7.727844 8.746253 10 7 0 -0.105237 9.146651 15.942545 11 6 0 5.151697 7.433669 1.444588 12 6 0 4.894493 5.980074 2.920975 13 6 0 4.414076 7.549005 4.828424 14 6 0 2.914223 7.317102 5.135082 15 6 0 2.014236 8.094528 4.123091 16 6 0 1.193724 7.391107 3.236056 17 6 0 0.433828 8.105575 2.322590 18 6 0 0.417222 9.501098 2.306412 19 6 0 1.256592 10.199058 3.160037 20 6 0 2.045118 9.486320 4.023921 21 6 0 2.562536 7.842268 6.470885 22 6 0 2.206057 7.121807 7.593366 23 6 0 1.769418 5.504772 9.340496 24 6 0 1.643084 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070083 6.427765 12.128681 27 6 0 0.716127 6.893108 13.384913 28 6 0 0.558535 8.268834 13.596117 29 6 0 0.758873 9.171486 12.542729 30 6 0 1.112077 8.695796 11.291391 31 6 0 0.192526 8.752924 14.890558 32 1 0 5.339628 7.900388 0.486925 33 1 0 4.803698 5.067497 3.491974 34 1 0 1.168353 6.308360 3.198599 35 1 0 -0.298590 9.996197 1.649614 36 1 0 2.576521 8.920319 6.595972 37 1 0 1.619106 4.621715 9.947163 38 1 0 1.191575 5.359517 11.987054 39 1 0 0.562520 6.197424 14.202326 40 1 0 0.636481 10.235973 12.710069 41 1 0 1.268435 9.385571 10.469756 42 1 0 4.668004 8.597190 4.970533 43 1 0 4.998709 6.932090 5.515103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060595 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799153 4.441007 4.571678 0.966543 0.000000 6 N 6.810118 5.668605 5.611162 4.194175 4.765852 7 N 6.490658 5.410733 3.612738 4.005719 4.648599 8 N 5.286453 5.479109 3.704668 2.858754 3.632377 9 N 2.601601 7.617740 4.740275 4.200511 4.263272 10 N 9.340379 14.577857 11.584308 11.709327 11.636440 11 C 7.241160 5.501699 4.854562 4.595956 5.169855 12 C 5.540850 5.628303 4.973949 3.035177 3.737539 13 C 4.252012 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525932 3.617725 2.362279 2.463943 2.523164 16 C 5.027904 2.346032 3.632018 2.790917 2.478404 17 C 6.311522 1.347095 4.089987 4.177307 3.810503 18 C 7.048922 2.372398 3.624307 5.064249 4.818959 19 C 6.719475 3.629464 2.369356 4.898544 4.852066 20 C 5.545600 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803029 2.867072 2.393048 2.697842 22 C 1.769250 6.642365 4.177081 2.860972 2.989476 23 C 1.680796 8.372725 6.592479 4.418930 4.366415 24 C 2.560246 8.511937 6.059133 4.890757 4.877706 25 C 3.989369 9.735113 7.067090 6.350120 6.313191 26 C 4.673011 10.798726 8.420029 7.290133 7.217877 27 C 6.051739 11.974397 9.437326 8.631267 8.551708 28 C 6.758031 12.190212 9.294652 9.125738 9.065017 29 C 6.313457 11.265795 8.093152 8.402046 8.371049 30 C 5.006630 10.011872 6.888742 7.019509 7.004826 31 C 8.181778 13.498076 10.540469 10.550434 10.482271 32 H 8.287133 5.793912 5.429768 5.613581 6.125568 33 H 4.975815 6.014509 5.567984 2.730963 3.430482 34 H 4.736792 2.554546 4.532843 2.450270 1.971212 35 H 8.040354 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091035 2.197066 3.374685 3.660618 37 H 2.414053 9.141375 7.660414 5.190175 5.092494 38 H 4.382148 10.827270 8.803130 7.130236 7.041982 39 H 6.736116 12.823575 10.462716 9.411526 9.314582 40 H 7.149983 11.630220 8.229010 9.037237 9.019674 41 H 4.964121 9.353776 5.950232 6.595797 6.614325 42 H 4.915194 6.231101 2.319000 3.301506 4.064215 43 H 3.896489 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929329 6.025306 0.000000 10 N 15.551497 14.356898 13.522654 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205803 1.345761 6.786722 14.303349 13 C 3.592297 2.430310 1.440389 4.667906 12.103733 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484951 3.304165 2.947598 4.639547 12.053987 16 C 4.470682 3.855123 3.565056 5.563302 12.892792 17 C 5.183196 4.477014 4.553466 6.595855 13.670318 18 C 5.880343 4.692808 5.039059 6.838388 13.650741 19 C 5.869879 4.233081 4.612011 6.140415 12.897854 20 C 5.192199 3.495022 3.581945 5.041731 12.115816 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732095 5.833489 4.842470 1.342015 8.896677 23 C 8.440686 7.954817 6.795586 2.303909 7.769470 24 C 8.856843 8.010771 6.990412 1.335829 6.853888 25 C 10.279970 9.321069 8.355245 2.435633 5.383617 26 C 11.269793 10.483336 9.437157 3.713668 4.829004 27 C 12.590104 11.707273 10.705879 4.855388 3.506361 28 C 13.001991 11.894173 11.008788 5.056402 2.591694 29 C 12.161586 10.889681 10.103467 4.214293 3.507998 30 C 10.792312 9.567187 8.752188 2.829926 4.828908 31 C 14.406511 13.246619 12.391550 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573984 13.991206 34 H 4.291985 4.220800 3.696803 5.770760 13.118159 35 H 6.711779 5.591355 6.048737 7.763095 14.319462 36 H 6.271077 4.752662 4.175273 2.554825 9.726329 37 H 9.155212 8.850606 7.639328 3.340612 7.706686 38 H 11.112711 10.540584 9.409499 4.073006 5.627612 39 H 13.384517 12.610522 11.561265 5.818396 3.488867 40 H 12.663839 11.238479 10.557798 4.853407 3.490798 41 H 10.203343 8.824294 8.115020 2.468970 5.647608 42 H 4.204853 2.496856 2.051497 4.771778 11.977928 43 H 3.976944 3.229458 2.076828 4.558860 11.818887 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344734 3.973158 3.596002 2.563570 1.398167 17 C 4.845682 4.977284 4.736174 3.831991 2.395750 18 C 5.237581 5.728984 5.113321 4.359612 2.798074 19 C 5.075627 5.575958 4.447021 3.867067 2.435271 20 C 4.529588 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510216 3.564091 2.565697 3.609125 23 C 8.803738 7.155575 5.615327 4.720236 5.829929 24 C 9.012400 7.591638 5.669799 4.785901 5.750679 25 C 10.377493 9.017233 6.990701 6.156732 7.027683 26 C 11.481344 9.980400 8.107603 7.287126 8.231585 27 C 12.749033 11.304264 9.344439 8.548165 9.429202 28 C 13.017461 11.747239 9.604988 8.834261 9.585805 29 C 12.061743 10.948362 8.689273 7.934577 8.580564 30 C 10.717790 9.578397 7.347671 6.561148 7.249823 31 C 14.391940 13.155536 10.978044 10.229298 10.940313 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495543 3.750862 3.838000 2.795637 2.181880 35 H 6.026128 6.686832 6.188926 5.445016 3.883761 36 H 5.947976 5.246298 2.895054 2.195119 2.667064 37 H 9.627049 7.870237 6.525517 5.665560 6.792376 38 H 11.451124 9.812771 8.150113 7.331383 8.366538 39 H 13.614284 12.086444 10.224055 9.433934 10.358449 40 H 12.455969 11.492159 9.143870 8.431391 8.956572 41 H 10.017150 9.040454 6.715107 5.953648 6.519445 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541372 4.670020 4.969601 4.268684 2.993036 22 C 4.481461 5.647094 6.067358 5.479540 4.284595 23 C 6.415128 7.602563 8.202279 7.778005 6.647909 24 C 6.527361 7.605172 7.972870 7.379804 6.293845 25 C 7.833033 8.820713 9.069365 8.415770 7.410307 26 C 8.945507 9.968916 10.312544 9.731084 8.717373 27 C 10.172287 11.132150 11.385260 10.759623 9.804037 28 C 10.416560 11.275398 11.357635 10.636014 9.763152 29 C 9.485410 10.280713 10.247320 9.451906 8.621116 30 C 8.160717 9.013754 9.047717 8.270404 7.369641 31 C 11.776433 12.586942 12.608370 11.867125 11.047795 32 H 5.000560 5.242008 5.486609 5.394497 5.087172 33 H 4.300764 5.449142 6.348508 6.247005 5.236290 34 H 1.083692 2.130000 3.399084 3.891890 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896540 2.686669 37 H 7.272513 8.466185 9.145162 8.792227 7.676631 38 H 8.983726 10.075558 10.557800 10.066857 9.009469 39 H 11.049090 12.032694 12.346989 11.765498 10.798836 40 H 9.907609 10.605630 10.431884 9.570215 8.831501 41 H 7.503991 8.289226 8.208416 7.354855 6.493241 42 H 4.066161 5.018121 5.097425 4.181101 2.926800 43 H 4.458998 5.692745 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726649 3.019099 2.506586 1.400873 27 C 7.218997 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216952 4.262233 2.791924 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105841 4.165288 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842311 10.005825 11.351615 33 H 4.647158 5.271560 6.603278 7.213130 8.658100 34 H 3.873562 4.588301 6.223337 6.566671 7.935350 35 H 6.005840 7.061413 9.143260 8.881436 9.916276 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202556 4.841419 2.712797 2.746678 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954634 6.192112 5.917924 4.623381 3.405000 41 H 4.477437 3.778542 4.072690 2.667574 2.149547 42 H 2.693317 3.888082 6.087809 5.899807 7.096053 43 H 2.770718 3.486269 5.205688 5.384647 6.699871 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487118 13.738612 13.958707 12.959221 11.629331 33 H 9.506993 10.858699 11.417691 10.729376 9.360744 34 H 8.931421 10.213102 10.598288 9.781510 8.437790 35 H 11.154273 12.180971 12.101131 10.975351 9.830813 36 H 6.252444 7.325325 7.314283 6.223412 4.923613 37 H 2.884833 4.218142 5.266987 5.308237 4.319973 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300031 9.451085 9.560138 8.541034 7.253108 43 H 7.708947 8.959684 9.316910 8.507563 7.182066 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836394 4.164470 0.000000 34 H 11.984575 5.223721 3.852473 0.000000 35 H 13.308250 6.126481 7.329374 4.260448 0.000000 36 H 8.632011 6.781996 5.425806 4.510810 5.821531 37 H 6.598422 10.681203 7.211783 6.970730 10.070350 38 H 4.576424 12.486606 9.235750 8.839558 11.427251 39 H 2.672291 14.623032 11.574799 11.020951 13.143164 40 H 2.674147 13.303375 11.360111 10.304227 11.102501 41 H 4.593617 10.882890 8.934948 7.896136 8.979050 42 H 10.883981 4.586868 3.829267 4.541592 6.136186 43 H 10.691772 5.131900 2.758222 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607659 2.210947 0.000000 39 H 8.326283 4.658932 2.450558 0.000000 40 H 6.548045 6.333964 4.960918 4.306063 0.000000 41 H 4.115064 4.805247 4.303163 4.959302 2.478216 42 H 2.668476 7.061659 8.473467 10.384598 8.879144 43 H 3.314865 6.033466 7.671597 9.781992 9.039481 41 42 43 41 H 0.000000 42 H 6.513068 0.000000 43 H 6.669565 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167520 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474824195 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000036 -0.000020 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 627. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 767 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2125 408. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000178 0.000000060 0.000000143 2 9 -0.000001532 -0.000000399 0.000000721 3 9 -0.000000515 -0.000000194 -0.000000437 4 8 -0.000000564 -0.000000170 -0.000000011 5 1 -0.000000592 -0.000000159 0.000000269 6 7 -0.000001514 -0.000000534 -0.000000731 7 7 -0.000001218 -0.000000469 -0.000000807 8 7 -0.000000972 -0.000000343 -0.000000699 9 7 0.000000524 0.000000173 0.000000056 10 7 0.000002575 0.000000832 0.000000504 11 6 -0.000001536 -0.000000535 -0.000000816 12 6 -0.000001166 -0.000000402 -0.000000606 13 6 -0.000000578 -0.000000245 -0.000000635 14 6 -0.000000499 -0.000000164 -0.000000228 15 6 -0.000000803 -0.000000233 -0.000000031 16 6 -0.000001027 -0.000000270 0.000000301 17 6 -0.000001245 -0.000000342 0.000000464 18 6 -0.000001223 -0.000000319 0.000000342 19 6 -0.000000993 -0.000000389 0.000000023 20 6 -0.000000787 -0.000000234 -0.000000148 21 6 -0.000000106 -0.000000041 -0.000000142 22 6 0.000000171 0.000000052 0.000000059 23 6 0.000000622 0.000000215 0.000000311 24 6 0.000000766 0.000000271 0.000000211 25 6 0.000001160 0.000000387 0.000000285 26 6 0.000001442 0.000000484 0.000000404 27 6 0.000001806 0.000000578 0.000000467 28 6 0.000001892 0.000000613 0.000000394 29 6 0.000001616 0.000000524 0.000000240 30 6 0.000001252 0.000000396 0.000000193 31 6 0.000002264 0.000000741 0.000000464 32 1 -0.000001792 -0.000000633 -0.000000921 33 1 -0.000001022 -0.000000365 -0.000000526 34 1 -0.000001071 -0.000000283 0.000000389 35 1 -0.000001413 -0.000000390 0.000000488 36 1 -0.000000056 -0.000000030 -0.000000226 37 1 0.000000773 0.000000257 0.000000420 38 1 0.000001371 0.000000456 0.000000464 39 1 0.000002015 0.000000666 0.000000572 40 1 0.000001688 0.000000539 0.000000202 41 1 0.000001038 0.000000325 0.000000101 42 1 -0.000000520 -0.000000231 -0.000000787 43 1 -0.000000407 -0.000000192 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002575 RMS 0.000000790 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 0.000000011 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= 1.64D-11 DEPred=-6.81D-12 R=-2.40D+00 Trust test=-2.40D+00 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.20749451D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 -0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11307 A7 2.25318 -0.00000 0.00000 -0.00000 -0.00000 2.25318 A8 1.95705 0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 -0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 -0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 -0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 -0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 -0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06901 -0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 -0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 -0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 -0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00000 -0.00000 3.13751 D5 -2.86446 -0.00000 0.00000 -0.00000 -0.00000 -2.86446 D6 -0.76025 -0.00000 0.00000 -0.00000 -0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 -0.00000 0.00000 -0.00000 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1.01763 D45 0.10065 0.00000 0.00000 0.00000 0.00000 0.10065 D46 -3.03392 0.00000 0.00000 0.00000 0.00000 -3.03392 D47 -1.94677 0.00000 0.00000 0.00000 0.00000 -1.94676 D48 1.20185 0.00000 0.00000 0.00000 0.00000 1.20185 D49 2.23870 0.00000 0.00000 0.00000 0.00000 2.23870 D50 -0.89587 0.00000 0.00000 0.00000 0.00000 -0.89587 D51 -3.10981 0.00000 0.00000 0.00000 0.00000 -3.10981 D52 -0.02704 0.00000 0.00000 0.00000 0.00000 -0.02704 D53 -0.02174 0.00000 0.00000 -0.00000 -0.00000 -0.02174 D54 3.06102 -0.00000 0.00000 -0.00000 -0.00000 3.06102 D55 0.05271 0.00000 0.00000 0.00000 0.00000 0.05271 D56 -3.12603 -0.00000 0.00000 0.00000 0.00000 -3.12603 D57 -3.03418 0.00000 0.00000 0.00000 0.00000 -3.03418 D58 0.07026 -0.00000 0.00000 0.00000 0.00000 0.07026 D59 3.13785 0.00000 0.00000 -0.00000 -0.00000 3.13785 D60 -0.05385 -0.00000 0.00000 0.00000 0.00000 -0.05385 D61 0.05274 0.00000 0.00000 -0.00000 -0.00000 0.05274 D62 -3.13896 0.00000 0.00000 -0.00000 -0.00000 -3.13896 D63 -3.10807 -0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08496 -0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08437 -0.00000 0.00000 -0.00000 -0.00000 0.08437 D66 -3.00578 0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 -0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 -0.00000 0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 0.00000 0.00000 -0.00000 -0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00000 -0.00000 0.08269 D72 -3.11815 0.00000 0.00000 -0.00000 -0.00000 -3.11815 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 -0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13213 -0.00000 0.00000 0.00000 0.00000 -3.13212 D78 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D79 -3.09284 0.00000 0.00000 0.00004 0.00004 -3.09279 D80 0.04957 0.00000 0.00000 0.00004 0.00004 0.04961 D81 0.05903 0.00000 0.00000 0.00005 0.00005 0.05908 D82 -3.08175 0.00000 0.00000 0.00004 0.00004 -3.08171 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.277284D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200595 5.357297 7.722655 2 9 0 -0.349912 7.417963 1.469602 3 9 0 2.952306 10.149495 4.814117 4 8 0 2.729734 5.925648 5.047758 5 1 0 1.785122 5.732439 4.980043 6 7 0 5.158138 6.088273 1.631985 7 7 0 4.906022 8.150108 2.525591 8 7 0 4.745843 7.199214 3.471114 9 7 0 1.882672 7.727845 8.746253 10 7 0 -0.105224 9.146645 15.942552 11 6 0 5.151704 7.433655 1.444595 12 6 0 4.894487 5.980062 2.920981 13 6 0 4.414071 7.548996 4.828428 14 6 0 2.914215 7.317103 5.135081 15 6 0 2.014237 8.094534 4.123088 16 6 0 1.193726 7.391119 3.236047 17 6 0 0.433837 8.105591 2.322579 18 6 0 0.417238 9.501114 2.306403 19 6 0 1.256607 10.199069 3.160034 20 6 0 2.045126 9.486326 4.023919 21 6 0 2.562529 7.842268 6.470884 22 6 0 2.206047 7.121809 7.593364 23 6 0 1.769404 5.504774 9.340493 24 6 0 1.643078 6.851461 9.725530 25 6 0 1.270718 7.321068 11.068398 26 6 0 1.070133 6.427767 12.128693 27 6 0 0.716180 6.893109 13.384927 28 6 0 0.558540 8.268831 13.596120 29 6 0 0.758827 9.171481 12.542721 30 6 0 1.112029 8.695793 11.291381 31 6 0 0.192535 8.752920 14.890563 32 1 0 5.339640 7.900373 0.486932 33 1 0 4.803686 5.067486 3.491981 34 1 0 1.168350 6.308371 3.198589 35 1 0 -0.298569 9.996217 1.649603 36 1 0 2.576517 8.920320 6.595971 37 1 0 1.619086 4.621717 9.947160 38 1 0 1.191665 5.359522 11.987074 39 1 0 0.562613 6.197427 14.202349 40 1 0 0.636399 10.235965 12.710053 41 1 0 1.268348 9.385565 10.469737 42 1 0 4.668005 8.597180 4.970538 43 1 0 4.998698 6.932079 5.515109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060602 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799155 4.441009 4.571678 0.966543 0.000000 6 N 6.810114 5.668603 5.611166 4.194175 4.765852 7 N 6.490655 5.410729 3.612742 4.005718 4.648599 8 N 5.286449 5.479107 3.704671 2.858753 3.632377 9 N 2.601601 7.617749 4.740274 4.200511 4.263273 10 N 9.340378 14.577876 11.584311 11.709327 11.636443 11 C 7.241156 5.501695 4.854567 4.595955 5.169855 12 C 5.540845 5.628302 4.973952 3.035177 3.737539 13 C 4.252008 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617725 2.362279 2.463943 2.523165 16 C 5.027908 2.346032 3.632018 2.790917 2.478405 17 C 6.311527 1.347095 4.089987 4.177307 3.810504 18 C 7.048926 2.372398 3.624307 5.064249 4.818960 19 C 6.719478 3.629464 2.369356 4.898543 4.852066 20 C 5.545601 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803031 2.867072 2.393048 2.697842 22 C 1.769251 6.642371 4.177081 2.860971 2.989477 23 C 1.680796 8.372736 6.592479 4.418930 4.366418 24 C 2.560246 8.511949 6.059133 4.890757 4.877708 25 C 3.989368 9.735127 7.067090 6.350120 6.313194 26 C 4.673010 10.798760 8.420027 7.290133 7.217887 27 C 6.051738 11.974431 9.437324 8.631267 8.551717 28 C 6.758030 12.190230 9.294654 9.125738 9.065020 29 C 6.313456 11.265793 8.093156 8.402046 8.371045 30 C 5.006630 10.011866 6.888746 7.019509 7.004821 31 C 8.181777 13.498094 10.540471 10.550434 10.482273 32 H 8.287130 5.793907 5.429774 5.613580 6.125568 33 H 4.975809 6.014510 5.567986 2.730964 3.430483 34 H 4.736797 2.554546 4.532843 2.450270 1.971214 35 H 8.040359 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091036 2.197065 3.374685 3.660617 37 H 2.414053 9.141386 7.660414 5.190175 5.092497 38 H 4.382147 10.827319 8.803124 7.130235 7.041998 39 H 6.736115 12.823621 10.462714 9.411526 9.314595 40 H 7.149983 11.630206 8.229017 9.037237 9.019666 41 H 4.964121 9.353751 5.950239 6.595797 6.614313 42 H 4.915191 6.231099 2.319002 3.301506 4.064215 43 H 3.896483 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001855 6.929328 6.025304 0.000000 10 N 15.551493 14.356897 13.522651 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786720 14.303344 13 C 3.592297 2.430310 1.440389 4.667903 12.103729 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484952 3.304165 2.947599 4.639550 12.053994 16 C 4.470681 3.855120 3.565055 5.563308 12.892804 17 C 5.183196 4.477011 4.553465 6.595862 13.670334 18 C 5.880345 4.692807 5.039059 6.838395 13.650757 19 C 5.869883 4.233082 4.612013 6.140419 12.897866 20 C 5.192202 3.495024 3.581947 5.041734 12.115824 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732093 5.833488 4.842468 1.342015 8.896677 23 C 8.440681 7.954813 6.795581 2.303909 7.769468 24 C 8.856838 8.010769 6.990408 1.335829 6.853888 25 C 10.279966 9.321067 8.355241 2.435634 5.383617 26 C 11.269779 10.483323 9.437142 3.713667 4.829004 27 C 12.590092 11.707263 10.705866 4.855387 3.506361 28 C 13.001987 11.894171 11.008784 5.056402 2.591694 29 C 12.161590 10.889689 10.103474 4.214295 3.507998 30 C 10.792317 9.567196 8.752195 2.829928 4.828908 31 C 14.406508 13.246618 12.391547 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573980 13.991199 34 H 4.291981 4.220795 3.696799 5.770766 13.118170 35 H 6.711781 5.591354 6.048737 7.763103 14.319481 36 H 6.271078 4.752664 4.175274 2.554825 9.726331 37 H 9.155207 8.850603 7.639324 3.340612 7.706682 38 H 11.112689 10.540563 9.409474 4.073004 5.627613 39 H 13.384500 12.610505 11.561245 5.818395 3.488867 40 H 12.663849 11.238494 10.557811 4.853409 3.490797 41 H 10.203356 8.824312 8.115037 2.468973 5.647608 42 H 4.204853 2.496857 2.051497 4.771775 11.977925 43 H 3.976944 3.229459 2.076828 4.558854 11.818878 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177892 3.769867 2.560141 1.561567 0.000000 16 C 4.344732 3.973157 3.596001 2.563570 1.398167 17 C 4.845680 4.977284 4.736173 3.831991 2.395750 18 C 5.237582 5.728985 5.113321 4.359612 2.798074 19 C 5.075630 5.575960 4.447022 3.867067 2.435271 20 C 4.529591 4.650722 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825064 5.510214 3.564089 2.565697 3.609128 23 C 8.803734 7.155569 5.615322 4.720235 5.829933 24 C 9.012397 7.591633 5.669795 4.785900 5.750683 25 C 10.377490 9.017227 6.990697 6.156732 7.027688 26 C 11.481332 9.980385 8.107586 7.287124 8.231595 27 C 12.749023 11.304250 9.344424 8.548163 9.429212 28 C 13.017459 11.747233 9.604983 8.834262 9.585811 29 C 12.061750 10.948366 8.689280 7.934580 8.580565 30 C 10.717797 9.578402 7.347679 6.561151 7.249822 31 C 14.391938 13.155531 10.978040 10.229299 10.940320 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845309 3.366103 4.164414 34 H 4.495538 3.750860 3.837998 2.795637 2.181880 35 H 6.026129 6.686833 6.188925 5.445016 3.883761 36 H 5.947978 5.246299 2.895055 2.195119 2.667065 37 H 9.627045 7.870231 6.525513 5.665560 6.792380 38 H 11.451104 9.812746 8.150086 7.331378 8.366552 39 H 13.614269 12.086424 10.224034 9.433932 10.358462 40 H 12.455982 11.492169 9.143885 8.431395 8.956570 41 H 10.017165 9.040468 6.715127 5.953653 6.519438 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541374 4.670021 4.969602 4.268685 2.993037 22 C 4.481465 5.647099 6.067362 5.479542 4.284597 23 C 6.415135 7.602572 8.202287 7.778010 6.647912 24 C 6.527368 7.605182 7.972879 7.379809 6.293848 25 C 7.833042 8.820725 9.069376 8.415778 7.410312 26 C 8.945528 9.968943 10.312570 9.731102 8.717382 27 C 10.172307 11.132177 11.385287 10.759641 9.804047 28 C 10.416571 11.275412 11.357649 10.636025 9.763158 29 C 9.485410 10.280712 10.247319 9.451907 8.621118 30 C 8.160714 9.013750 9.047713 8.270403 7.369642 31 C 11.776444 12.586957 12.608385 11.867136 11.047802 32 H 5.000558 5.242005 5.486610 5.394500 5.087175 33 H 4.300765 5.449143 6.348510 6.247007 5.236292 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837375 3.896540 2.686669 37 H 7.272520 8.466193 9.145169 8.792231 7.676634 38 H 8.983755 10.075597 10.557836 10.066880 9.009480 39 H 11.049117 12.032731 12.347025 11.765522 10.798849 40 H 9.907601 10.605618 10.431873 9.570209 8.831500 41 H 7.503976 8.289205 8.208396 7.354842 6.493236 42 H 4.066160 5.018119 5.097424 4.181101 2.926801 43 H 4.458997 5.692744 6.155121 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019872 4.726648 3.019099 2.506586 1.400873 27 C 7.218995 5.984498 4.403885 3.775190 2.420118 28 C 7.413967 6.329536 5.216950 4.262233 2.791923 29 C 6.472043 5.549030 4.971949 3.755124 2.420680 30 C 5.105844 4.165289 3.797461 2.476987 1.401704 31 C 8.794154 7.743634 6.621197 5.691853 4.221567 32 H 6.597227 7.805571 9.842308 10.005822 11.351613 33 H 4.647157 5.271557 6.603271 7.213124 8.658093 34 H 3.873563 4.588305 6.223345 6.566680 7.935359 35 H 6.005842 7.061418 9.143269 8.881447 9.916289 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202551 4.841416 2.712797 2.746677 2.167458 39 H 8.153571 6.872703 5.057051 4.651567 3.403768 40 H 6.954638 6.192114 5.917923 4.623381 3.405000 41 H 4.477443 3.778544 4.072689 2.667574 2.149546 42 H 2.693317 3.888081 6.087805 5.899802 7.096048 43 H 2.770717 3.486265 5.205680 5.384639 6.699863 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487107 13.738604 13.958706 12.959228 11.629338 33 H 9.506976 10.858683 11.417684 10.729378 9.360747 34 H 8.931442 10.213122 10.598299 9.781509 8.437787 35 H 11.154305 12.181003 12.101148 10.975350 9.830808 36 H 6.252441 7.325323 7.314284 6.223416 4.923618 37 H 2.884832 4.218140 5.266983 5.308233 4.319969 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300013 9.451069 9.560135 8.541044 7.253119 43 H 7.708920 8.959660 9.316901 8.507571 7.182075 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836387 4.164470 0.000000 34 H 11.984586 5.223716 3.852472 0.000000 35 H 13.308269 6.126481 7.329376 4.260448 0.000000 36 H 8.632013 6.781998 5.425806 4.510811 5.821532 37 H 6.598418 10.681199 7.211777 6.970738 10.070358 38 H 4.576424 12.486588 9.235723 8.839589 11.427294 39 H 2.672291 14.623019 11.574777 11.020979 13.143207 40 H 2.674147 13.303389 11.360120 10.304219 11.102487 41 H 4.593617 10.882905 8.934960 7.896121 8.979026 42 H 10.883978 4.586868 3.829267 4.541590 6.136186 43 H 10.691763 5.131900 2.758222 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607653 2.210949 0.000000 39 H 8.326280 4.658931 2.450559 0.000000 40 H 6.548052 6.333959 4.960918 4.306063 0.000000 41 H 4.115073 4.805243 4.303163 4.959302 2.478216 42 H 2.668477 7.061655 8.473437 10.384574 8.879164 43 H 3.314865 6.033459 7.671555 9.781958 9.039499 41 42 43 41 H 0.000000 42 H 6.513095 0.000000 43 H 6.669591 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167523 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473338843 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000041 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3462 1164. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3182 1089. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000182 0.000000075 0.000000165 2 9 -0.000001548 -0.000000409 0.000000718 3 9 -0.000000535 -0.000000192 -0.000000436 4 8 -0.000000562 -0.000000152 -0.000000013 5 1 -0.000000602 -0.000000161 0.000000278 6 7 -0.000001520 -0.000000526 -0.000000697 7 7 -0.000001215 -0.000000414 -0.000000782 8 7 -0.000000981 -0.000000326 -0.000000710 9 7 0.000000498 0.000000150 0.000000122 10 7 0.000002568 0.000000833 0.000000501 11 6 -0.000001545 -0.000000600 -0.000000806 12 6 -0.000001158 -0.000000424 -0.000000650 13 6 -0.000000535 -0.000000224 -0.000000644 14 6 -0.000000543 -0.000000218 -0.000000211 15 6 -0.000000777 -0.000000199 -0.000000024 16 6 -0.000001035 -0.000000329 0.000000307 17 6 -0.000001249 -0.000000343 0.000000453 18 6 -0.000001273 -0.000000337 0.000000319 19 6 -0.000000983 -0.000000285 0.000000026 20 6 -0.000000732 -0.000000274 -0.000000133 21 6 -0.000000109 -0.000000016 -0.000000085 22 6 0.000000178 0.000000026 -0.000000016 23 6 0.000000633 0.000000215 0.000000313 24 6 0.000000814 0.000000274 0.000000148 25 6 0.000001146 0.000000361 0.000000260 26 6 0.000001419 0.000000482 0.000000433 27 6 0.000001792 0.000000575 0.000000449 28 6 0.000001882 0.000000629 0.000000417 29 6 0.000001637 0.000000504 0.000000253 30 6 0.000001259 0.000000428 0.000000220 31 6 0.000002286 0.000000723 0.000000430 32 1 -0.000001797 -0.000000628 -0.000000909 33 1 -0.000001018 -0.000000361 -0.000000542 34 1 -0.000001062 -0.000000289 0.000000381 35 1 -0.000001397 -0.000000381 0.000000485 36 1 -0.000000055 -0.000000049 -0.000000226 37 1 0.000000776 0.000000289 0.000000389 38 1 0.000001351 0.000000472 0.000000475 39 1 0.000002006 0.000000666 0.000000567 40 1 0.000001699 0.000000538 0.000000201 41 1 0.000001051 0.000000327 0.000000102 42 1 -0.000000538 -0.000000233 -0.000000789 43 1 -0.000000409 -0.000000194 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002568 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000016 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= -3.73D-11 DEPred=-3.28D-12 R= 1.14D+01 Trust test= 1.14D+01 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-4.29411330D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609782D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25318 A8 1.95705 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 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-3.13896 D63 -3.10807 -0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08496 -0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 0.00000 0.00000 -0.00000 -0.00000 0.08437 D66 -3.00578 -0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 -0.00000 0.00000 -0.00000 -0.00000 -0.03646 D68 3.05114 0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08269 -0.00000 0.00000 0.00000 0.00000 0.08270 D72 -3.11815 0.00000 0.00000 0.00001 0.00001 -3.11815 D73 -3.06582 -0.00000 0.00000 0.00000 0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D76 3.13500 -0.00000 0.00000 0.00000 0.00000 3.13500 D77 -3.13212 0.00000 0.00000 -0.00001 -0.00001 -3.13213 D78 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D79 -3.09279 -0.00000 0.00000 -0.00006 -0.00006 -3.09286 D80 0.04961 -0.00000 0.00000 -0.00006 -0.00006 0.04955 D81 0.05908 -0.00000 0.00000 -0.00007 -0.00007 0.05901 D82 -3.08171 -0.00000 0.00000 -0.00006 -0.00006 -3.08177 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13516 D87 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00001 0.00001 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-6.501292D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200621 5.357295 7.722661 2 9 0 -0.349923 7.417934 1.469621 3 9 0 2.952294 10.149495 4.814113 4 8 0 2.729752 5.925647 5.047762 5 1 0 1.785142 5.732429 4.980052 6 7 0 5.158139 6.088292 1.631975 7 7 0 4.906013 8.150125 2.525585 8 7 0 4.745844 7.199229 3.471107 9 7 0 1.882680 7.727843 8.746254 10 7 0 -0.105241 9.146653 15.942543 11 6 0 5.151695 7.433675 1.444587 12 6 0 4.894494 5.980078 2.920972 13 6 0 4.414076 7.549008 4.828423 14 6 0 2.914224 7.317102 5.135082 15 6 0 2.014235 8.094526 4.123092 16 6 0 1.193724 7.391103 3.236057 17 6 0 0.433826 8.105569 2.322592 18 6 0 0.417218 9.501091 2.306412 19 6 0 1.256587 10.199053 3.160036 20 6 0 2.045114 9.486317 4.023920 21 6 0 2.562537 7.842267 6.470886 22 6 0 2.206061 7.121807 7.593367 23 6 0 1.769425 5.504772 9.340498 24 6 0 1.643087 6.851459 9.725532 25 6 0 1.270722 7.321067 11.068397 26 6 0 1.070064 6.427764 12.128677 27 6 0 0.716107 6.893108 13.384909 28 6 0 0.558533 8.268835 13.596116 29 6 0 0.758891 9.171488 12.542733 30 6 0 1.112097 8.695797 11.291395 31 6 0 0.192523 8.752926 14.890556 32 1 0 5.339624 7.900395 0.486924 33 1 0 4.803701 5.067501 3.491971 34 1 0 1.168355 6.308355 3.198601 35 1 0 -0.298595 9.996189 1.649613 36 1 0 2.576519 8.920319 6.595972 37 1 0 1.619117 4.621714 9.947166 38 1 0 1.191540 5.359514 11.987047 39 1 0 0.562483 6.197423 14.202318 40 1 0 0.636514 10.235976 12.710076 41 1 0 1.268470 9.385572 10.469764 42 1 0 4.668002 8.597193 4.970533 43 1 0 4.998711 6.932094 5.515101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060596 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951203 4.236155 0.000000 5 H 2.799152 4.441009 4.571679 0.966543 0.000000 6 N 6.810119 5.668603 5.611160 4.194176 4.765854 7 N 6.490658 5.410733 3.612736 4.005720 4.648602 8 N 5.286453 5.479109 3.704667 2.858755 3.632378 9 N 2.601601 7.617740 4.740275 4.200511 4.263270 10 N 9.340380 14.577854 11.584307 11.709327 11.636438 11 C 7.241160 5.501698 4.854560 4.595957 5.169858 12 C 5.540850 5.628300 4.973948 3.035177 3.737540 13 C 4.252011 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617724 2.362279 2.463943 2.523165 16 C 5.027905 2.346032 3.632018 2.790917 2.478405 17 C 6.311523 1.347095 4.089987 4.177306 3.810504 18 C 7.048924 2.372398 3.624307 5.064249 4.818960 19 C 6.719476 3.629464 2.369356 4.898543 4.852067 20 C 5.545601 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803029 2.867073 2.393048 2.697841 22 C 1.769250 6.642365 4.177082 2.860971 2.989474 23 C 1.680796 8.372726 6.592480 4.418931 4.366413 24 C 2.560247 8.511936 6.059134 4.890757 4.877703 25 C 3.989369 9.735111 7.067090 6.350120 6.313189 26 C 4.673012 10.798717 8.420031 7.290134 7.217871 27 C 6.051740 11.974387 9.437326 8.631267 8.551703 28 C 6.758032 12.190210 9.294651 9.125738 9.065014 29 C 6.313457 11.265799 8.093150 8.402046 8.371049 30 C 5.006630 10.011878 6.888740 7.019509 7.004826 31 C 8.181778 13.498073 10.540467 10.550434 10.482268 32 H 8.287134 5.793912 5.429766 5.613582 6.125571 33 H 4.975816 6.014505 5.567983 2.730963 3.430483 34 H 4.736793 2.554546 4.532843 2.450270 1.971214 35 H 8.040356 2.585040 4.539365 6.106358 5.797709 36 H 3.755778 6.091035 2.197066 3.374685 3.660617 37 H 2.414052 9.141375 7.660415 5.190175 5.092492 38 H 4.382150 10.827255 8.803133 7.130237 7.041974 39 H 6.736117 12.823561 10.462718 9.411526 9.314575 40 H 7.149984 11.630230 8.229006 9.037237 9.019676 41 H 4.964121 9.353789 5.950229 6.595797 6.614328 42 H 4.915193 6.231101 2.319000 3.301506 4.064215 43 H 3.896488 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929329 6.025306 0.000000 10 N 15.551498 14.356897 13.522655 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205803 1.345761 6.786723 14.303351 13 C 3.592297 2.430310 1.440389 4.667907 12.103733 14 C 4.337844 3.386832 2.477406 3.778009 11.369505 15 C 4.484949 3.304165 2.947598 4.639547 12.053986 16 C 4.470680 3.855124 3.565056 5.563301 12.892790 17 C 5.183193 4.477014 4.553465 6.595854 13.670315 18 C 5.880339 4.692806 5.039057 6.838389 13.650739 19 C 5.869875 4.233078 4.612009 6.140416 12.897852 20 C 5.192196 3.495020 3.581943 5.041731 12.115815 21 C 5.764428 4.599137 3.765501 2.377520 9.926265 22 C 6.732095 5.833489 4.842470 1.342015 8.896677 23 C 8.440687 7.954817 6.795587 2.303909 7.769471 24 C 8.856844 8.010772 6.990413 1.335829 6.853889 25 C 10.279972 9.321069 8.355246 2.435633 5.383617 26 C 11.269798 10.483340 9.437162 3.713668 4.829004 27 C 12.590108 11.707277 10.705884 4.855388 3.506361 28 C 13.001992 11.894172 11.008789 5.056402 2.591694 29 C 12.161583 10.889677 10.103464 4.214293 3.507998 30 C 10.792309 9.567183 8.752185 2.829925 4.828908 31 C 14.406513 13.246618 12.391551 6.454446 1.162050 32 H 2.151231 2.099171 3.122429 8.955265 16.433985 33 H 2.151099 3.232173 2.132615 6.573985 13.991209 34 H 4.291984 4.220801 3.696802 5.770759 13.118156 35 H 6.711774 5.591353 6.048735 7.763096 14.319460 36 H 6.271077 4.752662 4.175273 2.554824 9.726328 37 H 9.155213 8.850606 7.639328 3.340613 7.706688 38 H 11.112719 10.540592 9.409508 4.073008 5.627612 39 H 13.384524 12.610527 11.561272 5.818396 3.488867 40 H 12.663834 11.238472 10.557792 4.853405 3.490798 41 H 10.203337 8.824286 8.115012 2.468969 5.647608 42 H 4.204853 2.496856 2.051497 4.771778 11.977928 43 H 3.976945 3.229458 2.076828 4.558861 11.818889 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769864 2.560141 1.561567 0.000000 16 C 4.344734 3.973156 3.596002 2.563570 1.398167 17 C 4.845680 4.977281 4.736174 3.831991 2.395749 18 C 5.237578 5.728980 5.113320 4.359612 2.798073 19 C 5.075623 5.575954 4.447021 3.867067 2.435270 20 C 4.529586 4.650717 3.164234 2.587571 1.395662 21 C 5.668718 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510216 3.564091 2.565697 3.609126 23 C 8.803739 7.155577 5.615327 4.720236 5.829930 24 C 9.012400 7.591639 5.669800 4.785901 5.750679 25 C 10.377493 9.017234 6.990702 6.156732 7.027682 26 C 11.481348 9.980406 8.107608 7.287127 8.231582 27 C 12.749037 11.304269 9.344444 8.548165 9.429199 28 C 13.017461 11.747240 9.604989 8.834261 9.585804 29 C 12.061740 10.948360 8.689269 7.934576 8.580564 30 C 10.717786 9.578394 7.347667 6.561147 7.249824 31 C 14.391939 13.155537 10.978045 10.229298 10.940312 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845310 3.366102 4.164410 34 H 4.495543 3.750861 3.838000 2.795637 2.181880 35 H 6.026124 6.686828 6.188925 5.445016 3.883761 36 H 5.947975 5.246298 2.895055 2.195119 2.667064 37 H 9.627049 7.870238 6.525517 5.665560 6.792376 38 H 11.451132 9.812781 8.150124 7.331385 8.366534 39 H 13.614290 12.086452 10.224063 9.433935 10.358445 40 H 12.455962 11.492154 9.143863 8.431389 8.956574 41 H 10.017143 9.040447 6.715097 5.953646 6.519448 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765267 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541372 4.670020 4.969601 4.268685 2.993037 22 C 4.481461 5.647094 6.067359 5.479541 4.284596 23 C 6.415128 7.602564 8.202280 7.778007 6.647910 24 C 6.527360 7.605172 7.972870 7.379804 6.293845 25 C 7.833032 8.820712 9.069364 8.415770 7.410307 26 C 8.945501 9.968909 10.312538 9.731081 8.717371 27 C 10.172281 11.132143 11.385254 10.759619 9.804035 28 C 10.416559 11.275396 11.357634 10.636013 9.763151 29 C 9.485413 10.280717 10.247324 9.451909 8.621117 30 C 8.160720 9.013759 9.047722 8.270408 7.369643 31 C 11.776431 12.586939 12.608368 11.867124 11.047794 32 H 5.000560 5.242006 5.486606 5.394493 5.087169 33 H 4.300761 5.449138 6.348504 6.247001 5.236288 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395629 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896541 2.686670 37 H 7.272514 8.466185 9.145163 8.792228 7.676632 38 H 8.983717 10.075546 10.557790 10.066851 9.009466 39 H 11.049082 12.032684 12.346980 11.765492 10.798833 40 H 9.907614 10.605637 10.431892 9.570220 8.831503 41 H 7.503999 8.289237 8.208428 7.354863 6.493244 42 H 4.066161 5.018121 5.097425 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019100 2.506587 1.400873 27 C 7.218997 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216952 4.262233 2.791924 29 C 6.472039 5.549028 4.971951 3.755124 2.420680 30 C 5.105840 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842312 10.005825 11.351615 33 H 4.647158 5.271561 6.603280 7.213132 8.658103 34 H 3.873562 4.588300 6.223337 6.566670 7.935348 35 H 6.005841 7.061415 9.143262 8.881437 9.916276 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202558 4.841420 2.712798 2.746678 2.167458 39 H 8.153574 6.872705 5.057052 4.651567 3.403768 40 H 6.954631 6.192111 5.917925 4.623381 3.405000 41 H 4.477435 3.778541 4.072691 2.667574 2.149547 42 H 2.693317 3.888082 6.087809 5.899807 7.096053 43 H 2.770719 3.486269 5.205689 5.384649 6.699873 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487121 13.738615 13.958707 12.959217 11.629327 33 H 9.507000 10.858706 11.417694 10.729375 9.360742 34 H 8.931415 10.213096 10.598286 9.781512 8.437793 35 H 11.154266 12.180964 12.101130 10.975357 9.830820 36 H 6.252445 7.325325 7.314282 6.223409 4.923611 37 H 2.884834 4.218144 5.266989 5.308239 4.319975 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300037 9.451090 9.560138 8.541029 7.253102 43 H 7.708956 8.959693 9.316912 8.507559 7.182060 31 32 33 34 35 31 C 0.000000 32 H 15.319402 0.000000 33 H 12.836397 4.164470 0.000000 34 H 11.984573 5.223722 3.852470 0.000000 35 H 13.308248 6.126476 7.329370 4.260449 0.000000 36 H 8.632010 6.781995 5.425806 4.510810 5.821532 37 H 6.598424 10.681203 7.211785 6.970729 10.070352 38 H 4.576424 12.486613 9.235761 8.839548 11.427239 39 H 2.672291 14.623037 11.574808 11.020942 13.143153 40 H 2.674147 13.303369 11.360108 10.304232 11.102511 41 H 4.593617 10.882883 8.934942 7.896144 8.979064 42 H 10.883981 4.586867 3.829267 4.541591 6.136186 43 H 10.691774 5.131900 2.758223 4.519607 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607661 2.210947 0.000000 39 H 8.326284 4.658933 2.450557 0.000000 40 H 6.548041 6.333966 4.960918 4.306063 0.000000 41 H 4.115060 4.805248 4.303163 4.959302 2.478216 42 H 2.668476 7.061658 8.473478 10.384606 8.879135 43 H 3.314866 6.033466 7.671612 9.782004 9.039472 41 42 43 41 H 0.000000 42 H 6.513056 0.000000 43 H 6.669553 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167521 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475377712 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000059 -0.000033 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3022. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2027 744. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3022. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2988 859. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000153 0.000000070 0.000000202 2 9 -0.000001516 -0.000000402 0.000000714 3 9 -0.000000515 -0.000000219 -0.000000454 4 8 -0.000000572 -0.000000208 -0.000000024 5 1 -0.000000566 -0.000000146 0.000000252 6 7 -0.000001515 -0.000000534 -0.000000740 7 7 -0.000001223 -0.000000489 -0.000000853 8 7 -0.000000952 -0.000000407 -0.000000677 9 7 0.000000548 0.000000190 -0.000000010 10 7 0.000002577 0.000000835 0.000000515 11 6 -0.000001519 -0.000000477 -0.000000856 12 6 -0.000001175 -0.000000392 -0.000000584 13 6 -0.000000646 -0.000000254 -0.000000600 14 6 -0.000000461 -0.000000113 -0.000000171 15 6 -0.000000742 -0.000000275 0.000000047 16 6 -0.000001043 -0.000000254 0.000000259 17 6 -0.000001303 -0.000000347 0.000000424 18 6 -0.000001199 -0.000000348 0.000000335 19 6 -0.000000981 -0.000000347 0.000000051 20 6 -0.000000796 -0.000000171 -0.000000133 21 6 -0.000000124 -0.000000074 -0.000000191 22 6 0.000000185 0.000000089 0.000000079 23 6 0.000000620 0.000000223 0.000000269 24 6 0.000000709 0.000000216 0.000000289 25 6 0.000001180 0.000000396 0.000000288 26 6 0.000001455 0.000000466 0.000000376 27 6 0.000001801 0.000000634 0.000000494 28 6 0.000001903 0.000000603 0.000000375 29 6 0.000001596 0.000000527 0.000000288 30 6 0.000001252 0.000000378 0.000000181 31 6 0.000002259 0.000000732 0.000000436 32 1 -0.000001788 -0.000000636 -0.000000929 33 1 -0.000001027 -0.000000355 -0.000000506 34 1 -0.000001088 -0.000000300 0.000000400 35 1 -0.000001436 -0.000000400 0.000000485 36 1 -0.000000055 -0.000000025 -0.000000233 37 1 0.000000780 0.000000256 0.000000431 38 1 0.000001387 0.000000442 0.000000448 39 1 0.000002017 0.000000666 0.000000564 40 1 0.000001689 0.000000529 0.000000197 41 1 0.000001036 0.000000333 0.000000088 42 1 -0.000000495 -0.000000226 -0.000000790 43 1 -0.000000409 -0.000000186 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002577 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000021 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 DE= 5.41D-11 DEPred=-6.50D-12 R=-8.32D+00 Trust test=-8.32D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-7.39174968D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 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1.95706 0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 -0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 -0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 -0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 -0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 -0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 -0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 -0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00001 -0.00001 3.13751 D5 -2.86446 0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D11 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10797 -0.00000 0.00000 -0.00000 -0.00000 -3.10797 D14 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13258 0.00000 0.00000 0.00000 0.00000 -3.13258 D16 0.00642 0.00000 0.00000 0.00000 0.00000 0.00642 D17 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 D18 3.10576 0.00000 0.00000 0.00000 0.00000 3.10576 D19 -0.03724 0.00000 0.00000 0.00000 0.00000 -0.03724 D20 1.78166 0.00000 0.00000 -0.00000 -0.00000 1.78166 D21 -0.33354 -0.00000 0.00000 -0.00000 -0.00000 -0.33354 D22 -2.41290 0.00000 0.00000 -0.00000 -0.00000 -2.41290 D23 -1.31351 0.00000 0.00000 -0.00000 -0.00000 -1.31351 D24 2.85448 -0.00000 0.00000 -0.00000 -0.00000 2.85448 D25 0.77512 0.00000 0.00000 -0.00000 -0.00000 0.77512 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08017 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D82 -3.08177 0.00000 0.00000 0.00008 0.00008 -3.08169 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.076254D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200587 5.357297 7.722653 2 9 0 -0.349908 7.417972 1.469597 3 9 0 2.952310 10.149496 4.814118 4 8 0 2.729728 5.925649 5.047757 5 1 0 1.785117 5.732441 4.980041 6 7 0 5.158138 6.088267 1.631988 7 7 0 4.906024 8.150103 2.525593 8 7 0 4.745842 7.199210 3.471116 9 7 0 1.882670 7.727846 8.746252 10 7 0 -0.105218 9.146642 15.942554 11 6 0 5.151706 7.433649 1.444597 12 6 0 4.894485 5.980057 2.920984 13 6 0 4.414069 7.548993 4.828429 14 6 0 2.914213 7.317103 5.135080 15 6 0 2.014237 8.094536 4.123087 16 6 0 1.193727 7.391123 3.236044 17 6 0 0.433840 8.105598 2.322576 18 6 0 0.417244 9.501120 2.306400 19 6 0 1.256612 10.199073 3.160033 20 6 0 2.045129 9.486328 4.023919 21 6 0 2.562526 7.842269 6.470884 22 6 0 2.206043 7.121809 7.593363 23 6 0 1.769398 5.504774 9.340492 24 6 0 1.643075 6.851462 9.725530 25 6 0 1.270718 7.321068 11.068398 26 6 0 1.070152 6.427768 12.128697 27 6 0 0.716202 6.893110 13.384932 28 6 0 0.558543 8.268830 13.596122 29 6 0 0.758809 9.171479 12.542718 30 6 0 1.112010 8.695792 11.291377 31 6 0 0.192539 8.752918 14.890565 32 1 0 5.339645 7.900366 0.486935 33 1 0 4.803681 5.067481 3.491984 34 1 0 1.168349 6.308376 3.198585 35 1 0 -0.298562 9.996226 1.649599 36 1 0 2.576516 8.920320 6.595971 37 1 0 1.619078 4.621717 9.947158 38 1 0 1.191701 5.359525 11.987081 39 1 0 0.562651 6.197428 14.202358 40 1 0 0.636366 10.235962 12.710047 41 1 0 1.268313 9.385563 10.469730 42 1 0 4.668005 8.597177 4.970540 43 1 0 4.998694 6.932075 5.515112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060603 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799156 4.441009 4.571678 0.966543 0.000000 6 N 6.810112 5.668603 5.611168 4.194174 4.765852 7 N 6.490654 5.410727 3.612744 4.005717 4.648598 8 N 5.286448 5.479107 3.704673 2.858753 3.632376 9 N 2.601601 7.617752 4.740274 4.200511 4.263274 10 N 9.340377 14.577883 11.584312 11.709327 11.636445 11 C 7.241155 5.501694 4.854569 4.595955 5.169854 12 C 5.540843 5.628302 4.973954 3.035176 3.737539 13 C 4.252007 5.830472 2.983213 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525935 3.617725 2.362279 2.463943 2.523165 16 C 5.027910 2.346032 3.632017 2.790917 2.478405 17 C 6.311528 1.347095 4.089987 4.177307 3.810504 18 C 7.048927 2.372398 3.624307 5.064249 4.818960 19 C 6.719478 3.629464 2.369356 4.898543 4.852066 20 C 5.545602 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803031 2.867071 2.393048 2.697842 22 C 1.769251 6.642372 4.177080 2.860971 2.989478 23 C 1.680796 8.372740 6.592478 4.418930 4.366419 24 C 2.560246 8.511953 6.059132 4.890757 4.877709 25 C 3.989368 9.735132 7.067090 6.350120 6.313195 26 C 4.673010 10.798773 8.420026 7.290133 7.217891 27 C 6.051738 11.974443 9.437324 8.631267 8.551721 28 C 6.758030 12.190236 9.294655 9.125738 9.065021 29 C 6.313456 11.265791 8.093158 8.402046 8.371044 30 C 5.006629 10.011863 6.888748 7.019509 7.004819 31 C 8.181776 13.498101 10.540472 10.550434 10.482275 32 H 8.287129 5.793906 5.429776 5.613579 6.125567 33 H 4.975807 6.014511 5.567987 2.730963 3.430483 34 H 4.736799 2.554546 4.532843 2.450270 1.971215 35 H 8.040360 2.585040 4.539366 6.106358 5.797707 36 H 3.755778 6.091036 2.197064 3.374685 3.660617 37 H 2.414054 9.141389 7.660414 5.190175 5.092498 38 H 4.382146 10.827338 8.803122 7.130235 7.042005 39 H 6.736114 12.823639 10.462713 9.411526 9.314600 40 H 7.149983 11.630199 8.229020 9.037237 9.019663 41 H 4.964120 9.353740 5.950242 6.595797 6.614308 42 H 4.915190 6.231098 2.319002 3.301506 4.064215 43 H 3.896481 6.723826 3.876968 2.525772 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001854 6.929328 6.025303 0.000000 10 N 15.551492 14.356897 13.522649 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786718 14.303342 13 C 3.592297 2.430310 1.440389 4.667902 12.103727 14 C 4.337844 3.386831 2.477406 3.778010 11.369507 15 C 4.484953 3.304165 2.947599 4.639551 12.053997 16 C 4.470681 3.855119 3.565054 5.563310 12.892808 17 C 5.183197 4.477011 4.553465 6.595865 13.670339 18 C 5.880347 4.692808 5.039060 6.838397 13.650762 19 C 5.869885 4.233084 4.612014 6.140421 12.897870 20 C 5.192204 3.495025 3.581948 5.041735 12.115826 21 C 5.764429 4.599138 3.765501 2.377520 9.926268 22 C 6.732093 5.833488 4.842467 1.342015 8.896678 23 C 8.440678 7.954812 6.795579 2.303909 7.769467 24 C 8.856837 8.010768 6.990406 1.335829 6.853888 25 C 10.279964 9.321066 8.355239 2.435634 5.383616 26 C 11.269774 10.483319 9.437136 3.713667 4.829004 27 C 12.590087 11.707259 10.705861 4.855387 3.506361 28 C 13.001986 11.894171 11.008783 5.056403 2.591694 29 C 12.161592 10.889692 10.103476 4.214296 3.507998 30 C 10.792319 9.567199 8.752199 2.829929 4.828908 31 C 14.406506 13.246618 12.391545 6.454448 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433987 33 H 2.151099 3.232173 2.132615 6.573978 13.991196 34 H 4.291980 4.220793 3.696798 5.770768 13.118174 35 H 6.711783 5.591355 6.048738 7.763105 14.319488 36 H 6.271079 4.752665 4.175274 2.554825 9.726332 37 H 9.155205 8.850602 7.639322 3.340612 7.706680 38 H 11.112680 10.540554 9.409464 4.073003 5.627613 39 H 13.384492 12.610499 11.561237 5.818395 3.488867 40 H 12.663854 11.238501 10.557817 4.853410 3.490797 41 H 10.203362 8.824320 8.115044 2.468975 5.647608 42 H 4.204853 2.496857 2.051497 4.771775 11.977925 43 H 3.976944 3.229459 2.076827 4.558852 11.818875 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465218 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177893 3.769867 2.560141 1.561567 0.000000 16 C 4.344731 3.973157 3.596001 2.563570 1.398167 17 C 4.845680 4.977285 4.736173 3.831991 2.395750 18 C 5.237583 5.728987 5.113321 4.359612 2.798074 19 C 5.075632 5.575962 4.447022 3.867067 2.435271 20 C 4.529593 4.650724 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825064 5.510213 3.564088 2.565697 3.609128 23 C 8.803733 7.155567 5.615320 4.720235 5.829934 24 C 9.012396 7.591631 5.669793 4.785900 5.750684 25 C 10.377489 9.017225 6.990695 6.156732 7.027690 26 C 11.481327 9.980378 8.107579 7.287123 8.231599 27 C 12.749019 11.304244 9.344418 8.548163 9.429216 28 C 13.017458 11.747231 9.604982 8.834262 9.585813 29 C 12.061753 10.948367 8.689283 7.934581 8.580565 30 C 10.717800 9.578404 7.347683 6.561152 7.249822 31 C 14.391938 13.155528 10.978039 10.229299 10.940322 32 H 1.081787 3.132148 4.452946 5.275241 4.931292 33 H 3.148279 1.080315 2.845309 3.366103 4.164415 34 H 4.495537 3.750859 3.837998 2.795637 2.181880 35 H 6.026130 6.686835 6.188926 5.445016 3.883761 36 H 5.947978 5.246299 2.895055 2.195119 2.667065 37 H 9.627044 7.870229 6.525512 5.665560 6.792381 38 H 11.451096 9.812736 8.150075 7.331376 8.366557 39 H 13.614262 12.086416 10.224025 9.433931 10.358467 40 H 12.455987 11.492174 9.143891 8.431397 8.956569 41 H 10.017172 9.040473 6.715135 5.953655 6.519435 42 H 3.744334 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541374 4.670022 4.969602 4.268685 2.993037 22 C 4.481466 5.647100 6.067363 5.479543 4.284597 23 C 6.415137 7.602575 8.202289 7.778012 6.647913 24 C 6.527371 7.605185 7.972881 7.379811 6.293849 25 C 7.833045 8.820729 9.069379 8.415780 7.410314 26 C 8.945536 9.968953 10.312580 9.731108 8.717385 27 C 10.172315 11.132187 11.385296 10.759648 9.804050 28 C 10.416575 11.275417 11.357654 10.636028 9.763161 29 C 9.485410 10.280711 10.247318 9.451907 8.621118 30 C 8.160713 9.013748 9.047711 8.270401 7.369641 31 C 11.776448 12.586962 12.608390 11.867140 11.047805 32 H 5.000557 5.242005 5.486612 5.394503 5.087177 33 H 4.300766 5.449144 6.348511 6.247009 5.236294 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896540 2.686669 37 H 7.272523 8.466196 9.145171 8.792233 7.676635 38 H 8.983766 10.075611 10.557849 10.066888 9.009484 39 H 11.049127 12.032744 12.347038 11.765530 10.798853 40 H 9.907598 10.605613 10.431868 9.570206 8.831500 41 H 7.503970 8.289197 8.208387 7.354836 6.493233 42 H 4.066159 5.018119 5.097424 4.181102 2.926801 43 H 4.458997 5.692744 6.155121 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019871 4.726648 3.019098 2.506586 1.400873 27 C 7.218995 5.984497 4.403885 3.775190 2.420118 28 C 7.413968 6.329536 5.216949 4.262232 2.791923 29 C 6.472045 5.549031 4.971948 3.755124 2.420680 30 C 5.105846 4.165290 3.797460 2.476987 1.401704 31 C 8.794155 7.743634 6.621196 5.691852 4.221567 32 H 6.597227 7.805571 9.842306 10.005822 11.351613 33 H 4.647157 5.271556 6.603268 7.213121 8.658090 34 H 3.873564 4.588307 6.223348 6.566682 7.935363 35 H 6.005842 7.061419 9.143272 8.881449 9.916293 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943641 38 H 6.202549 4.841415 2.712797 2.746676 2.167458 39 H 8.153570 6.872702 5.057050 4.651566 3.403768 40 H 6.954640 6.192115 5.917922 4.623381 3.405000 41 H 4.477445 3.778545 4.072688 2.667574 2.149547 42 H 2.693318 3.888081 6.087804 5.899801 7.096047 43 H 2.770717 3.486263 5.205677 5.384636 6.699859 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487103 13.738600 13.958706 12.959232 11.629341 33 H 9.506968 10.858676 11.417681 10.729379 9.360749 34 H 8.931451 10.213130 10.598302 9.781508 8.437785 35 H 11.154316 12.181015 12.101154 10.975348 9.830805 36 H 6.252440 7.325323 7.314285 6.223418 4.923620 37 H 2.884831 4.218139 5.266982 5.308231 4.319968 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145392 1.084122 42 H 8.300006 9.451063 9.560134 8.541049 7.253125 43 H 7.708910 8.959651 9.316898 8.507574 7.182079 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836383 4.164470 0.000000 34 H 11.984590 5.223715 3.852472 0.000000 35 H 13.308275 6.126483 7.329378 4.260448 0.000000 36 H 8.632014 6.781999 5.425806 4.510812 5.821532 37 H 6.598417 10.681198 7.211774 6.970740 10.070361 38 H 4.576424 12.486580 9.235712 8.839601 11.427310 39 H 2.672291 14.623013 11.574767 11.020990 13.143223 40 H 2.674147 13.303395 11.360123 10.304215 11.102480 41 H 4.593617 10.882911 8.934965 7.896115 8.979015 42 H 10.883977 4.586868 3.829267 4.541589 6.136186 43 H 10.691760 5.131900 2.758221 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607651 2.210949 0.000000 39 H 8.326279 4.658930 2.450559 0.000000 40 H 6.548055 6.333957 4.960919 4.306063 0.000000 41 H 4.115077 4.805241 4.303163 4.959302 2.478216 42 H 2.668478 7.061655 8.473425 10.384565 8.879173 43 H 3.314865 6.033457 7.671538 9.781945 9.039507 41 42 43 41 H 0.000000 42 H 6.513106 0.000000 43 H 6.669602 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167523 0.0585082 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6472665700 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000076 0.000043 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 14. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 941 576. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 14. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3077 2927. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000194 0.000000075 0.000000152 2 9 -0.000001550 -0.000000404 0.000000727 3 9 -0.000000524 -0.000000172 -0.000000419 4 8 -0.000000554 -0.000000127 -0.000000006 5 1 -0.000000621 -0.000000170 0.000000282 6 7 -0.000001522 -0.000000516 -0.000000685 7 7 -0.000001207 -0.000000394 -0.000000760 8 7 -0.000000998 -0.000000293 -0.000000715 9 7 0.000000481 0.000000150 0.000000158 10 7 0.000002566 0.000000829 0.000000490 11 6 -0.000001558 -0.000000642 -0.000000788 12 6 -0.000001145 -0.000000432 -0.000000677 13 6 -0.000000503 -0.000000216 -0.000000664 14 6 -0.000000564 -0.000000241 -0.000000219 15 6 -0.000000803 -0.000000193 -0.000000062 16 6 -0.000001024 -0.000000336 0.000000330 17 6 -0.000001226 -0.000000335 0.000000470 18 6 -0.000001291 -0.000000341 0.000000321 19 6 -0.000000998 -0.000000265 -0.000000004 20 6 -0.000000731 -0.000000331 -0.000000137 21 6 -0.000000108 -0.000000008 -0.000000058 22 6 0.000000173 -0.000000001 -0.000000042 23 6 0.000000641 0.000000204 0.000000312 24 6 0.000000856 0.000000295 0.000000110 25 6 0.000001131 0.000000361 0.000000253 26 6 0.000001402 0.000000478 0.000000465 27 6 0.000001791 0.000000561 0.000000433 28 6 0.000001874 0.000000629 0.000000432 29 6 0.000001651 0.000000494 0.000000238 30 6 0.000001264 0.000000450 0.000000226 31 6 0.000002291 0.000000725 0.000000441 32 1 -0.000001800 -0.000000626 -0.000000902 33 1 -0.000001017 -0.000000370 -0.000000548 34 1 -0.000001054 -0.000000283 0.000000376 35 1 -0.000001382 -0.000000376 0.000000487 36 1 -0.000000053 -0.000000054 -0.000000225 37 1 0.000000771 0.000000296 0.000000379 38 1 0.000001341 0.000000481 0.000000481 39 1 0.000002001 0.000000665 0.000000568 40 1 0.000001703 0.000000545 0.000000203 41 1 0.000001057 0.000000322 0.000000106 42 1 -0.000000550 -0.000000236 -0.000000788 43 1 -0.000000407 -0.000000199 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002566 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000028 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= -3.82D-11 DEPred=-1.08D-11 R= 3.55D+00 Trust test= 3.55D+00 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.37943984D-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: 0.41899 0.58101 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 0.00000 2.54564 R4 2.59601 0.00000 -0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.65761 -0.00000 -0.00000 0.00000 -0.00000 2.65761 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 -0.00000 0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 -0.00000 0.00000 2.54312 R12 2.72194 -0.00000 -0.00000 0.00000 -0.00000 2.72194 R13 2.53604 0.00000 -0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 -0.00000 0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 -0.00000 -0.00000 0.00000 -0.00000 2.05569 R20 2.06483 0.00000 -0.00000 0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 0.00000 2.95093 R22 2.79261 0.00000 -0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 -0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 -0.00000 0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 -0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 -0.00000 0.00000 2.58835 R31 2.60899 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0.00000 -0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14059 0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.369216D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200607 5.357296 7.722658 2 9 0 -0.349917 7.417950 1.469611 3 9 0 2.952301 10.149495 4.814115 4 8 0 2.729742 5.925648 5.047759 5 1 0 1.785132 5.732434 4.980047 6 7 0 5.158139 6.088282 1.631980 7 7 0 4.906018 8.150116 2.525588 8 7 0 4.745843 7.199221 3.471111 9 7 0 1.882676 7.727844 8.746253 10 7 0 -0.105232 9.146649 15.942548 11 6 0 5.151700 7.433664 1.444591 12 6 0 4.894490 5.980070 2.920977 13 6 0 4.414073 7.549002 4.828426 14 6 0 2.914219 7.317102 5.135081 15 6 0 2.014236 8.094530 4.123090 16 6 0 1.193725 7.391111 3.236052 17 6 0 0.433832 8.105581 2.322585 18 6 0 0.417229 9.501103 2.306407 19 6 0 1.256598 10.199061 3.160035 20 6 0 2.045120 9.486322 4.023920 21 6 0 2.562533 7.842268 6.470885 22 6 0 2.206053 7.121808 7.593365 23 6 0 1.769414 5.504773 9.340495 24 6 0 1.643082 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070101 6.427766 12.128685 27 6 0 0.716146 6.893109 13.384919 28 6 0 0.558537 8.268833 13.596118 29 6 0 0.758857 9.171484 12.542726 30 6 0 1.112060 8.695795 11.291388 31 6 0 0.192529 8.752923 14.890560 32 1 0 5.339633 7.900383 0.486929 33 1 0 4.803692 5.067493 3.491976 34 1 0 1.168352 6.308364 3.198594 35 1 0 -0.298581 9.996204 1.649608 36 1 0 2.576518 8.920320 6.595971 37 1 0 1.619101 4.621715 9.947163 38 1 0 1.191608 5.359519 11.987061 39 1 0 0.562553 6.197425 14.202335 40 1 0 0.636452 10.235970 12.710064 41 1 0 1.268404 9.385568 10.469750 42 1 0 4.668004 8.597186 4.970536 43 1 0 4.998704 6.932086 5.515106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060599 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441009 4.571678 0.966543 0.000000 6 N 6.810116 5.668603 5.611164 4.194175 4.765853 7 N 6.490656 5.410731 3.612740 4.005719 4.648600 8 N 5.286451 5.479108 3.704669 2.858754 3.632377 9 N 2.601601 7.617745 4.740274 4.200511 4.263272 10 N 9.340379 14.577866 11.584309 11.709327 11.636441 11 C 7.241158 5.501696 4.854564 4.595956 5.169856 12 C 5.540847 5.628301 4.973950 3.035177 3.737540 13 C 4.252010 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617725 2.362279 2.463943 2.523165 16 C 5.027907 2.346032 3.632018 2.790917 2.478405 17 C 6.311525 1.347095 4.089987 4.177306 3.810504 18 C 7.048925 2.372398 3.624307 5.064249 4.818960 19 C 6.719477 3.629464 2.369356 4.898543 4.852067 20 C 5.545601 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803030 2.867072 2.393048 2.697841 22 C 1.769251 6.642368 4.177081 2.860971 2.989476 23 C 1.680796 8.372731 6.592479 4.418930 4.366415 24 C 2.560246 8.511943 6.059133 4.890757 4.877706 25 C 3.989369 9.735120 7.067090 6.350120 6.313191 26 C 4.673011 10.798740 8.420029 7.290133 7.217880 27 C 6.051739 11.974411 9.437325 8.631267 8.551711 28 C 6.758031 12.190220 9.294653 9.125738 9.065017 29 C 6.313457 11.265796 8.093153 8.402046 8.371047 30 C 5.006630 10.011871 6.888743 7.019509 7.004823 31 C 8.181777 13.498084 10.540469 10.550434 10.482271 32 H 8.287132 5.793910 5.429770 5.613581 6.125569 33 H 4.975812 6.014508 5.567985 2.730963 3.430483 34 H 4.736795 2.554546 4.532843 2.450270 1.971214 35 H 8.040357 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091035 2.197065 3.374685 3.660617 37 H 2.414053 9.141381 7.660414 5.190175 5.092495 38 H 4.382148 10.827290 8.803128 7.130236 7.041987 39 H 6.736116 12.823593 10.462715 9.411526 9.314586 40 H 7.149983 11.630217 8.229012 9.037237 9.019671 41 H 4.964121 9.353769 5.950234 6.595797 6.614320 42 H 4.915192 6.231100 2.319001 3.301506 4.064215 43 H 3.896485 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025305 0.000000 10 N 15.551495 14.356897 13.522652 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786721 14.303347 13 C 3.592297 2.430310 1.440389 4.667905 12.103731 14 C 4.337844 3.386831 2.477406 3.778010 11.369505 15 C 4.484951 3.304165 2.947598 4.639548 12.053990 16 C 4.470680 3.855122 3.565055 5.563305 12.892798 17 C 5.183194 4.477013 4.553465 6.595859 13.670325 18 C 5.880343 4.692807 5.039058 6.838392 13.650748 19 C 5.869879 4.233081 4.612011 6.140418 12.897860 20 C 5.192199 3.495022 3.581945 5.041733 12.115819 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732094 5.833489 4.842469 1.342015 8.896677 23 C 8.440684 7.954815 6.795584 2.303909 7.769469 24 C 8.856841 8.010770 6.990410 1.335829 6.853888 25 C 10.279969 9.321068 8.355243 2.435633 5.383617 26 C 11.269788 10.483331 9.437151 3.713668 4.829004 27 C 12.590099 11.707269 10.705874 4.855388 3.506361 28 C 13.001990 11.894172 11.008786 5.056402 2.591694 29 C 12.161587 10.889683 10.103469 4.214294 3.507998 30 C 10.792313 9.567190 8.752191 2.829927 4.828908 31 C 14.406510 13.246618 12.391548 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573982 13.991204 34 H 4.291982 4.220798 3.696801 5.770763 13.118164 35 H 6.711778 5.591354 6.048736 7.763100 14.319471 36 H 6.271077 4.752663 4.175273 2.554825 9.726330 37 H 9.155210 8.850605 7.639326 3.340612 7.706684 38 H 11.112703 10.540576 9.409490 4.073006 5.627612 39 H 13.384511 12.610515 11.561257 5.818396 3.488867 40 H 12.663842 11.238484 10.557802 4.853407 3.490797 41 H 10.203347 8.824300 8.115025 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771777 11.977927 43 H 3.976944 3.229458 2.076828 4.558858 11.818883 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344733 3.973156 3.596001 2.563570 1.398167 17 C 4.845681 4.977283 4.736174 3.831991 2.395750 18 C 5.237580 5.728983 5.113321 4.359612 2.798074 19 C 5.075627 5.575958 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492365 1.477787 2.424131 22 C 6.825065 5.510215 3.564090 2.565697 3.609127 23 C 8.803737 7.155573 5.615324 4.720236 5.829931 24 C 9.012399 7.591636 5.669797 4.785901 5.750681 25 C 10.377492 9.017230 6.990699 6.156732 7.027685 26 C 11.481339 9.980395 8.107596 7.287125 8.231589 27 C 12.749030 11.304259 9.344433 8.548164 9.429206 28 C 13.017460 11.747236 9.604986 8.834262 9.585808 29 C 12.061745 10.948363 8.689275 7.934578 8.580565 30 C 10.717792 9.578398 7.347673 6.561149 7.249823 31 C 14.391939 13.155534 10.978042 10.229298 10.940316 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495540 3.750860 3.837999 2.795637 2.181880 35 H 6.026127 6.686831 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627047 7.870234 6.525515 5.665560 6.792378 38 H 11.451117 9.812762 8.150103 7.331382 8.366544 39 H 13.614278 12.086437 10.224047 9.433933 10.358454 40 H 12.455973 11.492162 9.143875 8.431392 8.956572 41 H 10.017155 9.040458 6.715113 5.953650 6.519443 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541373 4.670021 4.969602 4.268685 2.993037 22 C 4.481463 5.647097 6.067361 5.479541 4.284597 23 C 6.415132 7.602568 8.202284 7.778009 6.647911 24 C 6.527365 7.605177 7.972875 7.379807 6.293847 25 C 7.833037 8.820719 9.069371 8.415774 7.410310 26 C 8.945516 9.968927 10.312555 9.731092 8.717377 27 C 10.172295 11.132161 11.385272 10.759631 9.804041 28 C 10.416565 11.275405 11.357642 10.636019 9.763155 29 C 9.485411 10.280714 10.247321 9.451908 8.621117 30 C 8.160717 9.013754 9.047717 8.270405 7.369642 31 C 11.776438 12.586949 12.608377 11.867130 11.047798 32 H 5.000559 5.242006 5.486608 5.394497 5.087172 33 H 4.300763 5.449141 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837375 3.896541 2.686669 37 H 7.272517 8.466190 9.145167 8.792230 7.676633 38 H 8.983737 10.075574 10.557815 10.066866 9.009473 39 H 11.049101 12.032709 12.347004 11.765508 10.798842 40 H 9.907607 10.605627 10.431882 9.570214 8.831501 41 H 7.503987 8.289220 8.208411 7.354851 6.493240 42 H 4.066160 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221567 32 H 6.597227 7.805571 9.842310 10.005824 11.351614 33 H 4.647158 5.271559 6.603275 7.213127 8.658098 34 H 3.873563 4.588303 6.223341 6.566675 7.935354 35 H 6.005841 7.061416 9.143266 8.881442 9.916283 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202554 4.841418 2.712798 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477439 3.778543 4.072690 2.667574 2.149547 42 H 2.693317 3.888081 6.087807 5.899804 7.096051 43 H 2.770718 3.486267 5.205684 5.384643 6.699868 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487114 13.738609 13.958707 12.959223 11.629333 33 H 9.506987 10.858693 11.417689 10.729377 9.360745 34 H 8.931430 10.213110 10.598293 9.781510 8.437790 35 H 11.154287 12.180985 12.101140 10.975353 9.830814 36 H 6.252443 7.325324 7.314283 6.223413 4.923615 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300024 9.451079 9.560136 8.541037 7.253111 43 H 7.708937 8.959675 9.316906 8.507565 7.182068 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836391 4.164470 0.000000 34 H 11.984580 5.223719 3.852471 0.000000 35 H 13.308259 6.126479 7.329373 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821532 37 H 6.598421 10.681201 7.211780 6.970734 10.070355 38 H 4.576424 12.486599 9.235741 8.839570 11.427268 39 H 2.672291 14.623027 11.574791 11.020962 13.143182 40 H 2.674147 13.303380 11.360114 10.304225 11.102498 41 H 4.593617 10.882894 8.934952 7.896132 8.979043 42 H 10.883979 4.586868 3.829267 4.541590 6.136186 43 H 10.691768 5.131900 2.758222 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607657 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548047 6.333962 4.960918 4.306063 0.000000 41 H 4.115067 4.805245 4.303163 4.959302 2.478216 42 H 2.668477 7.061657 8.473456 10.384589 8.879151 43 H 3.314865 6.033462 7.671582 9.781979 9.039487 41 42 43 41 H 0.000000 42 H 6.513077 0.000000 43 H 6.669573 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474244527 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000044 -0.000025 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2685. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2294 400. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2824 1264. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000174 0.000000069 0.000000165 2 9 -0.000001532 -0.000000402 0.000000718 3 9 -0.000000539 -0.000000215 -0.000000455 4 8 -0.000000568 -0.000000175 -0.000000018 5 1 -0.000000584 -0.000000154 0.000000267 6 7 -0.000001519 -0.000000543 -0.000000701 7 7 -0.000001215 -0.000000435 -0.000000823 8 7 -0.000000971 -0.000000376 -0.000000698 9 7 0.000000521 0.000000168 0.000000067 10 7 0.000002575 0.000000831 0.000000503 11 6 -0.000001537 -0.000000532 -0.000000822 12 6 -0.000001162 -0.000000416 -0.000000627 13 6 -0.000000587 -0.000000234 -0.000000617 14 6 -0.000000502 -0.000000181 -0.000000181 15 6 -0.000000772 -0.000000208 -0.000000006 16 6 -0.000001040 -0.000000293 0.000000286 17 6 -0.000001273 -0.000000359 0.000000442 18 6 -0.000001237 -0.000000334 0.000000328 19 6 -0.000000967 -0.000000336 0.000000052 20 6 -0.000000755 -0.000000216 -0.000000130 21 6 -0.000000116 -0.000000043 -0.000000134 22 6 0.000000182 0.000000059 0.000000017 23 6 0.000000624 0.000000219 0.000000301 24 6 0.000000768 0.000000258 0.000000223 25 6 0.000001159 0.000000377 0.000000277 26 6 0.000001442 0.000000479 0.000000398 27 6 0.000001808 0.000000574 0.000000461 28 6 0.000001897 0.000000618 0.000000374 29 6 0.000001616 0.000000526 0.000000244 30 6 0.000001251 0.000000397 0.000000201 31 6 0.000002259 0.000000745 0.000000482 32 1 -0.000001793 -0.000000631 -0.000000920 33 1 -0.000001022 -0.000000354 -0.000000529 34 1 -0.000001073 -0.000000295 0.000000389 35 1 -0.000001418 -0.000000387 0.000000480 36 1 -0.000000054 -0.000000041 -0.000000230 37 1 0.000000775 0.000000269 0.000000410 38 1 0.000001371 0.000000461 0.000000466 39 1 0.000002013 0.000000664 0.000000575 40 1 0.000001690 0.000000535 0.000000202 41 1 0.000001040 0.000000328 0.000000096 42 1 -0.000000519 -0.000000231 -0.000000790 43 1 -0.000000409 -0.000000190 -0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002575 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000008 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= 2.05D-11 DEPred=-1.37D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.56965098D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.74121 0.25879 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 0.00000 3.34340 R2 3.17624 0.00000 -0.00000 0.00000 -0.00000 3.17624 R3 2.54564 0.00000 -0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 -0.00000 -0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 -0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 -0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 -0.00000 0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 -0.00000 0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 -0.00000 0.00000 2.06049 R30 2.58835 -0.00000 -0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 -0.00000 -0.00000 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D95 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.366339D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200602 5.357296 7.722657 2 9 0 -0.349913 7.417956 1.469605 3 9 0 2.952302 10.149495 4.814116 4 8 0 2.729737 5.925648 5.047759 5 1 0 1.785126 5.732436 4.980046 6 7 0 5.158138 6.088278 1.631983 7 7 0 4.906020 8.150112 2.525590 8 7 0 4.745843 7.199218 3.471113 9 7 0 1.882674 7.727844 8.746253 10 7 0 -0.105228 9.146647 15.942550 11 6 0 5.151701 7.433660 1.444593 12 6 0 4.894488 5.980066 2.920979 13 6 0 4.414071 7.548999 4.828427 14 6 0 2.914216 7.317103 5.135081 15 6 0 2.014236 8.094532 4.123088 16 6 0 1.193726 7.391115 3.236049 17 6 0 0.433835 8.105585 2.322581 18 6 0 0.417234 9.501108 2.306403 19 6 0 1.256602 10.199065 3.160033 20 6 0 2.045122 9.486324 4.023919 21 6 0 2.562530 7.842268 6.470885 22 6 0 2.206050 7.121808 7.593365 23 6 0 1.769411 5.504773 9.340495 24 6 0 1.643080 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070115 6.427766 12.128689 27 6 0 0.716162 6.893109 13.384923 28 6 0 0.558539 8.268832 13.596120 29 6 0 0.758844 9.171483 12.542724 30 6 0 1.112047 8.695794 11.291385 31 6 0 0.192533 8.752921 14.890562 32 1 0 5.339637 7.900379 0.486931 33 1 0 4.803688 5.067490 3.491978 34 1 0 1.168352 6.308367 3.198591 35 1 0 -0.298574 9.996210 1.649603 36 1 0 2.576516 8.920320 6.595971 37 1 0 1.619096 4.621716 9.947162 38 1 0 1.191633 5.359520 11.987067 39 1 0 0.562580 6.197426 14.202342 40 1 0 0.636429 10.235968 12.710060 41 1 0 1.268380 9.385567 10.469745 42 1 0 4.668003 8.597184 4.970537 43 1 0 4.998700 6.932083 5.515108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060602 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441009 4.571678 0.966543 0.000000 6 N 6.810115 5.668601 5.611165 4.194175 4.765854 7 N 6.490655 5.410729 3.612741 4.005719 4.648600 8 N 5.286449 5.479107 3.704670 2.858754 3.632378 9 N 2.601601 7.617748 4.740274 4.200511 4.263272 10 N 9.340379 14.577873 11.584309 11.709327 11.636441 11 C 7.241157 5.501694 4.854565 4.595956 5.169856 12 C 5.540845 5.628300 4.973951 3.035177 3.737540 13 C 4.252008 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525935 3.617725 2.362279 2.463943 2.523165 16 C 5.027909 2.346032 3.632018 2.790917 2.478406 17 C 6.311527 1.347095 4.089987 4.177306 3.810505 18 C 7.048927 2.372398 3.624307 5.064249 4.818960 19 C 6.719478 3.629464 2.369356 4.898543 4.852067 20 C 5.545602 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803031 2.867072 2.393048 2.697841 22 C 1.769251 6.642370 4.177081 2.860971 2.989476 23 C 1.680796 8.372736 6.592479 4.418930 4.366416 24 C 2.560246 8.511948 6.059133 4.890757 4.877706 25 C 3.989369 9.735125 7.067090 6.350120 6.313192 26 C 4.673011 10.798751 8.420028 7.290133 7.217882 27 C 6.051739 11.974422 9.437325 8.631267 8.551713 28 C 6.758031 12.190227 9.294653 9.125737 9.065018 29 C 6.313457 11.265797 8.093155 8.402046 8.371045 30 C 5.006630 10.011871 6.888745 7.019509 7.004822 31 C 8.181777 13.498091 10.540470 10.550434 10.482271 32 H 8.287131 5.793907 5.429772 5.613581 6.125570 33 H 4.975810 6.014507 5.567985 2.730963 3.430483 34 H 4.736797 2.554547 4.532843 2.450269 1.971215 35 H 8.040360 2.585040 4.539365 6.106358 5.797709 36 H 3.755778 6.091036 2.197065 3.374685 3.660617 37 H 2.414053 9.141386 7.660414 5.190175 5.092495 38 H 4.382148 10.827305 8.803127 7.130236 7.041992 39 H 6.736115 12.823608 10.462715 9.411526 9.314589 40 H 7.149983 11.630214 8.229014 9.037237 9.019668 41 H 4.964121 9.353763 5.950236 6.595797 6.614316 42 H 4.915190 6.231099 2.319002 3.301506 4.064215 43 H 3.896483 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001855 6.929328 6.025304 0.000000 10 N 15.551494 14.356897 13.522651 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205803 1.345761 6.786720 14.303345 13 C 3.592297 2.430310 1.440389 4.667904 12.103729 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484951 3.304165 2.947598 4.639550 12.053993 16 C 4.470679 3.855120 3.565054 5.563308 12.892802 17 C 5.183193 4.477011 4.553464 6.595862 13.670331 18 C 5.880342 4.692806 5.039057 6.838395 13.650755 19 C 5.869879 4.233081 4.612011 6.140420 12.897864 20 C 5.192200 3.495023 3.581946 5.041734 12.115822 21 C 5.764428 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833488 4.842468 1.342015 8.896677 23 C 8.440682 7.954813 6.795582 2.303909 7.769469 24 C 8.856839 8.010769 6.990409 1.335829 6.853888 25 C 10.279967 9.321067 8.355242 2.435634 5.383617 26 C 11.269784 10.483327 9.437146 3.713668 4.829004 27 C 12.590095 11.707266 10.705870 4.855388 3.506361 28 C 13.001988 11.894171 11.008785 5.056402 2.591694 29 C 12.161588 10.889685 10.103471 4.214294 3.507998 30 C 10.792314 9.567192 8.752192 2.829927 4.828908 31 C 14.406508 13.246617 12.391547 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573981 13.991201 34 H 4.291981 4.220796 3.696799 5.770765 13.118168 35 H 6.711777 5.591353 6.048736 7.763103 14.319479 36 H 6.271078 4.752664 4.175274 2.554825 9.726330 37 H 9.155208 8.850603 7.639324 3.340612 7.706683 38 H 11.112696 10.540570 9.409483 4.073005 5.627612 39 H 13.384506 12.610511 11.561252 5.818396 3.488867 40 H 12.663845 11.238488 10.557806 4.853408 3.490797 41 H 10.203351 8.824305 8.115030 2.468972 5.647608 42 H 4.204853 2.496856 2.051497 4.771775 11.977925 43 H 3.976944 3.229458 2.076828 4.558855 11.818880 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769865 2.560141 1.561567 0.000000 16 C 4.344732 3.973156 3.596001 2.563570 1.398167 17 C 4.845679 4.977282 4.736173 3.831991 2.395750 18 C 5.237579 5.728983 5.113320 4.359612 2.798074 19 C 5.075627 5.575958 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825064 5.510214 3.564089 2.565697 3.609128 23 C 8.803735 7.155570 5.615322 4.720235 5.829933 24 C 9.012397 7.591634 5.669795 4.785900 5.750682 25 C 10.377491 9.017228 6.990697 6.156732 7.027687 26 C 11.481336 9.980390 8.107591 7.287125 8.231593 27 C 12.749026 11.304254 9.344429 8.548164 9.429210 28 C 13.017459 11.747234 9.604984 8.834262 9.585810 29 C 12.061747 10.948364 8.689276 7.934579 8.580565 30 C 10.717794 9.578399 7.347675 6.561150 7.249824 31 C 14.391938 13.155532 10.978041 10.229299 10.940318 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495539 3.750859 3.837998 2.795637 2.181880 35 H 6.026126 6.686830 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627045 7.870232 6.525513 5.665560 6.792380 38 H 11.451111 9.812755 8.150095 7.331380 8.366548 39 H 13.614274 12.086431 10.224041 9.433933 10.358459 40 H 12.455976 11.492165 9.143878 8.431393 8.956572 41 H 10.017159 9.040462 6.715119 5.953651 6.519442 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541374 4.670022 4.969603 4.268686 2.993037 22 C 4.481465 5.647099 6.067363 5.479543 4.284597 23 C 6.415135 7.602572 8.202287 7.778011 6.647912 24 C 6.527368 7.605181 7.972878 7.379810 6.293848 25 C 7.833041 8.820723 9.069375 8.415777 7.410312 26 C 8.945523 9.968936 10.312564 9.731098 8.717380 27 C 10.172302 11.132171 11.385281 10.759637 9.804045 28 C 10.416569 11.275410 11.357648 10.636024 9.763157 29 C 9.485412 10.280715 10.247323 9.451909 8.621119 30 C 8.160717 9.013755 9.047718 8.270406 7.369643 31 C 11.776442 12.586954 12.608383 11.867135 11.047801 32 H 5.000558 5.242004 5.486608 5.394497 5.087173 33 H 4.300763 5.449140 6.348507 6.247005 5.236291 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686669 37 H 7.272520 8.466193 9.145170 8.792232 7.676635 38 H 8.983747 10.075586 10.557826 10.066874 9.009477 39 H 11.049109 12.032721 12.347015 11.765516 10.798846 40 H 9.907606 10.605625 10.431880 9.570214 8.831502 41 H 7.503984 8.289216 8.208407 7.354849 6.493239 42 H 4.066160 5.018119 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470535 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971949 3.755124 2.420680 30 C 5.105843 4.165289 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221567 32 H 6.597227 7.805571 9.842308 10.005823 11.351614 33 H 4.647157 5.271558 6.603272 7.213125 8.658095 34 H 3.873563 4.588305 6.223344 6.566678 7.935358 35 H 6.005842 7.061419 9.143270 8.881447 9.916288 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240861 2.943643 38 H 6.202553 4.841417 2.712798 2.746677 2.167458 39 H 8.153572 6.872703 5.057051 4.651567 3.403768 40 H 6.954636 6.192113 5.917923 4.623381 3.405000 41 H 4.477441 3.778543 4.072689 2.667574 2.149547 42 H 2.693317 3.888080 6.087805 5.899803 7.096049 43 H 2.770717 3.486265 5.205680 5.384640 6.699864 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487111 13.738606 13.958706 12.959225 11.629335 33 H 9.506981 10.858688 11.417686 10.729377 9.360745 34 H 8.931437 10.213117 10.598297 9.781511 8.437790 35 H 11.154298 12.180996 12.101146 10.975355 9.830814 36 H 6.252442 7.325324 7.314284 6.223414 4.923616 37 H 2.884833 4.218141 5.266985 5.308235 4.319971 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300018 9.451074 9.560135 8.541040 7.253114 43 H 7.708928 8.959668 9.316903 8.507567 7.182070 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836389 4.164470 0.000000 34 H 11.984584 5.223717 3.852470 0.000000 35 H 13.308267 6.126478 7.329373 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821533 37 H 6.598420 10.681200 7.211778 6.970737 10.070360 38 H 4.576424 12.486594 9.235733 8.839579 11.427282 39 H 2.672291 14.623023 11.574785 11.020971 13.143196 40 H 2.674147 13.303383 11.360116 10.304224 11.102496 41 H 4.593617 10.882899 8.934955 7.896128 8.979039 42 H 10.883978 4.586868 3.829267 4.541590 6.136185 43 H 10.691765 5.131900 2.758222 4.519607 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607656 2.210948 0.000000 39 H 8.326281 4.658932 2.450558 0.000000 40 H 6.548049 6.333961 4.960918 4.306063 0.000000 41 H 4.115069 4.805244 4.303163 4.959302 2.478216 42 H 2.668477 7.061655 8.473447 10.384582 8.879156 43 H 3.314865 6.033459 7.671569 9.781969 9.039491 41 42 43 41 H 0.000000 42 H 6.513084 0.000000 43 H 6.669580 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167523 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473851874 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 7. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2830 1402. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 7. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2448 2226. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000198 0.000000062 0.000000082 2 9 -0.000001532 -0.000000392 0.000000732 3 9 -0.000000591 -0.000000276 -0.000000513 4 8 -0.000000554 -0.000000183 -0.000000020 5 1 -0.000000591 -0.000000144 0.000000275 6 7 -0.000001527 -0.000000554 -0.000000677 7 7 -0.000001214 -0.000000402 -0.000000853 8 7 -0.000000965 -0.000000399 -0.000000688 9 7 0.000000511 0.000000268 0.000000067 10 7 0.000002561 0.000000849 0.000000545 11 6 -0.000001540 -0.000000523 -0.000000818 12 6 -0.000001155 -0.000000436 -0.000000650 13 6 -0.000000594 -0.000000231 -0.000000603 14 6 -0.000000470 -0.000000233 -0.000000236 15 6 -0.000000805 -0.000000062 -0.000000037 16 6 -0.000001065 -0.000000333 0.000000276 17 6 -0.000001256 -0.000000317 0.000000427 18 6 -0.000001132 -0.000000111 0.000000429 19 6 -0.000000952 -0.000000853 0.000000084 20 6 -0.000000797 0.000000047 -0.000000183 21 6 -0.000000087 0.000000006 -0.000000204 22 6 0.000000175 -0.000000006 0.000000026 23 6 0.000000605 0.000000219 0.000000380 24 6 0.000000747 0.000000180 0.000000302 25 6 0.000001161 0.000000382 0.000000275 26 6 0.000001426 0.000000474 0.000000419 27 6 0.000001780 0.000000647 0.000000476 28 6 0.000001880 0.000000659 0.000000430 29 6 0.000001617 0.000000478 0.000000320 30 6 0.000001255 0.000000420 0.000000233 31 6 0.000002313 0.000000672 0.000000301 32 1 -0.000001795 -0.000000631 -0.000000920 33 1 -0.000001021 -0.000000345 -0.000000530 34 1 -0.000001072 -0.000000307 0.000000387 35 1 -0.000001425 -0.000000409 0.000000488 36 1 -0.000000056 -0.000000004 -0.000000222 37 1 0.000000771 0.000000239 0.000000429 38 1 0.000001352 0.000000446 0.000000454 39 1 0.000001995 0.000000661 0.000000555 40 1 0.000001715 0.000000520 0.000000194 41 1 0.000001065 0.000000336 0.000000088 42 1 -0.000000521 -0.000000218 -0.000000787 43 1 -0.000000408 -0.000000196 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002561 RMS 0.000000793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000046 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 DE= -1.23D-11 DEPred=-1.37D-12 R= 8.99D+00 Trust test= 8.99D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.35424864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17625 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 -0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 -0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 -0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93411 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 0.00000 0.00000 -0.00000 -0.00000 2.07060 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08491 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15435 A43 2.22801 -0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 -0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 -0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 -0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 -0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 -0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 -0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00001 0.00001 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00001 0.00001 3.13752 D5 -2.86446 -0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 -0.00000 -0.00000 1.31340 D8 0.00213 0.00000 0.00000 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0.00911 D27 -3.08017 -0.00000 0.00000 -0.00001 -0.00001 -3.08017 D28 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D29 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D30 1.14861 0.00000 0.00000 0.00000 0.00000 1.14861 D31 -0.97064 0.00000 0.00000 0.00000 0.00000 -0.97064 D32 -3.01505 0.00000 0.00000 0.00000 0.00000 -3.01504 D33 -3.04476 -0.00000 0.00000 0.00000 0.00000 -3.04476 D34 1.11917 0.00000 0.00000 0.00000 0.00000 1.11917 D35 -0.92523 -0.00000 0.00000 0.00000 0.00000 -0.92523 D36 -0.95396 -0.00000 0.00000 0.00000 0.00000 -0.95396 D37 -3.07321 0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16557 -0.00000 0.00000 0.00000 0.00000 1.16557 D39 -0.04179 -0.00000 0.00000 0.00001 0.00001 -0.04179 D40 -3.12766 -0.00000 0.00000 0.00000 0.00000 -3.12766 D41 2.00511 0.00000 0.00000 0.00001 0.00001 2.00511 D42 -1.08076 0.00000 0.00000 0.00001 0.00001 -1.08076 D43 -2.17969 0.00000 0.00000 0.00001 0.00001 -2.17968 D44 1.01763 0.00000 0.00000 0.00001 0.00001 1.01763 D45 0.10065 -0.00000 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0.05895 D82 -3.08172 -0.00000 0.00000 -0.00011 -0.00011 -3.08183 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00001 -0.00001 0.00724 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13516 D87 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00151 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00001 0.00001 3.13673 D94 -0.00361 0.00000 0.00000 0.00001 0.00001 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00199 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000430 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-1.958033D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200647 5.357293 7.722666 2 9 0 -0.349944 7.417906 1.469652 3 9 0 2.952289 10.149494 4.814107 4 8 0 2.729777 5.925644 5.047765 5 1 0 1.785168 5.732419 4.980060 6 7 0 5.158139 6.088311 1.631961 7 7 0 4.906004 8.150141 2.525574 8 7 0 4.745849 7.199243 3.471097 9 7 0 1.882691 7.727840 8.746255 10 7 0 -0.105265 9.146663 15.942530 11 6 0 5.151684 7.433693 1.444574 12 6 0 4.894504 5.980094 2.920960 13 6 0 4.414087 7.549018 4.828415 14 6 0 2.914238 7.317101 5.135083 15 6 0 2.014236 8.094518 4.123099 16 6 0 1.193720 7.391088 3.236074 17 6 0 0.433810 8.105547 2.322614 18 6 0 0.417193 9.501070 2.306431 19 6 0 1.256567 10.199037 3.160046 20 6 0 2.045107 9.486309 4.023924 21 6 0 2.562554 7.842265 6.470888 22 6 0 2.206079 7.121804 7.593369 23 6 0 1.769444 5.504769 9.340501 24 6 0 1.643097 6.851456 9.725533 25 6 0 1.270723 7.321066 11.068396 26 6 0 1.069995 6.427761 12.128660 27 6 0 0.716032 6.893108 13.384889 28 6 0 0.558522 8.268840 13.596109 29 6 0 0.758949 9.171495 12.542741 30 6 0 1.112161 8.695802 11.291406 31 6 0 0.192504 8.752934 14.890546 32 1 0 5.339603 7.900416 0.486910 33 1 0 4.803722 5.067515 3.491958 34 1 0 1.168357 6.308340 3.198620 35 1 0 -0.298630 9.996162 1.649640 36 1 0 2.576531 8.920317 6.595973 37 1 0 1.619142 4.621711 9.947170 38 1 0 1.191416 5.359506 11.987019 39 1 0 0.562352 6.197421 14.202286 40 1 0 0.636622 10.235988 12.710094 41 1 0 1.268588 9.385579 10.469787 42 1 0 4.668006 8.597206 4.970524 43 1 0 4.998731 6.932108 5.515089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060583 0.000000 3 F 5.655959 5.436147 0.000000 4 O 2.785336 4.951204 4.236155 0.000000 5 H 2.799148 4.441006 4.571680 0.966543 0.000000 6 N 6.810128 5.668611 5.611152 4.194177 4.765854 7 N 6.490664 5.410742 3.612727 4.005721 4.648602 8 N 5.286461 5.479115 3.704661 2.858755 3.632378 9 N 2.601600 7.617721 4.740278 4.200511 4.263266 10 N 9.340381 14.577814 11.584305 11.709327 11.636432 11 C 7.241167 5.501708 4.854550 4.595958 5.169858 12 C 5.540860 5.628307 4.973942 3.035178 3.737540 13 C 4.252019 5.830478 2.983208 2.349544 3.199100 14 C 3.323499 4.909219 2.850776 1.406344 1.951934 15 C 4.525929 3.617725 2.362279 2.463944 2.523165 16 C 5.027895 2.346032 3.632018 2.790917 2.478403 17 C 6.311512 1.347095 4.089987 4.177307 3.810503 18 C 7.048914 2.372398 3.624307 5.064249 4.818960 19 C 6.719470 3.629463 2.369355 4.898542 4.852066 20 C 5.545598 4.066801 1.373747 3.767673 3.882454 21 C 2.805889 5.803024 2.867075 2.393048 2.697841 22 C 1.769250 6.642352 4.177085 2.860972 2.989471 23 C 1.680797 8.372704 6.592483 4.418932 4.366408 24 C 2.560247 8.511912 6.059137 4.890759 4.877698 25 C 3.989370 9.735082 7.067093 6.350121 6.313183 26 C 4.673013 10.798660 8.420036 7.290135 7.217856 27 C 6.051742 11.974330 9.437331 8.631268 8.551689 28 C 6.758033 12.190175 9.294651 9.125739 9.065009 29 C 6.313458 11.265790 8.093146 8.402046 8.371052 30 C 5.006631 10.011874 6.888737 7.019510 7.004831 31 C 8.181780 13.498035 10.540466 10.550435 10.482262 32 H 8.287140 5.793923 5.429756 5.613583 6.125571 33 H 4.975827 6.014510 5.567978 2.730964 3.430483 34 H 4.736782 2.554546 4.532844 2.450270 1.971210 35 H 8.040344 2.585040 4.539365 6.106359 5.797708 36 H 3.755778 6.091031 2.197070 3.374686 3.660618 37 H 2.414052 9.141352 7.660418 5.190176 5.092486 38 H 4.382152 10.827179 8.803143 7.130239 7.041951 39 H 6.736119 12.823487 10.462724 9.411527 9.314555 40 H 7.149984 11.630238 8.228999 9.037237 9.019684 41 H 4.964121 9.353813 5.950221 6.595798 6.614343 42 H 4.915199 6.231105 2.318997 3.301505 4.064215 43 H 3.896500 6.723830 3.876966 2.525770 3.471670 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001862 6.929331 6.025311 0.000000 10 N 15.551506 14.356901 13.522662 7.599435 0.000000 11 C 1.358385 1.319931 2.080016 8.005460 15.516460 12 C 1.320126 2.205803 1.345761 6.786729 14.303361 13 C 3.592297 2.430310 1.440389 4.667913 12.103742 14 C 4.337843 3.386831 2.477406 3.778010 11.369503 15 C 4.484949 3.304165 2.947598 4.639539 12.053972 16 C 4.470685 3.855130 3.565061 5.563288 12.892767 17 C 5.183197 4.477020 4.553469 6.595839 13.670284 18 C 5.880340 4.692809 5.039059 6.838374 13.650706 19 C 5.869871 4.233075 4.612007 6.140405 12.897828 20 C 5.192192 3.495016 3.581941 5.041725 12.115801 21 C 5.764429 4.599136 3.765502 2.377520 9.926264 22 C 6.732099 5.833492 4.842475 1.342015 8.896676 23 C 8.440698 7.954825 6.795597 2.303909 7.769473 24 C 8.856852 8.010778 6.990422 1.335829 6.853889 25 C 10.279980 9.321075 8.355255 2.435633 5.383617 26 C 11.269820 10.483359 9.437186 3.713670 4.829003 27 C 12.590129 11.707294 10.705906 4.855389 3.506361 28 C 13.002001 11.894177 11.008797 5.056401 2.591694 29 C 12.161580 10.889668 10.103459 4.214291 3.507998 30 C 10.792305 9.567174 8.752178 2.829923 4.828908 31 C 14.406521 13.246622 12.391559 6.454445 1.162050 32 H 2.151231 2.099171 3.122429 8.955267 16.433987 33 H 2.151099 3.232173 2.132615 6.573993 13.991224 34 H 4.291993 4.220809 3.696810 5.770745 13.118134 35 H 6.711776 5.591357 6.048738 7.763078 14.319419 36 H 6.271075 4.752659 4.175271 2.554825 9.726325 37 H 9.155224 8.850614 7.639338 3.340613 7.706693 38 H 11.112753 10.540624 9.409546 4.073011 5.627611 39 H 13.384552 12.610552 11.561302 5.818398 3.488867 40 H 12.663822 11.238454 10.557776 4.853402 3.490798 41 H 10.203321 8.824263 8.114990 2.468964 5.647608 42 H 4.204853 2.496856 2.051497 4.771784 11.977936 43 H 3.976945 3.229458 2.076828 4.558873 11.818907 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317362 3.257512 1.548347 0.000000 15 C 4.177890 3.769864 2.560142 1.561568 0.000000 16 C 4.344740 3.973160 3.596005 2.563570 1.398167 17 C 4.845686 4.977285 4.736177 3.831991 2.395750 18 C 5.237580 5.728981 5.113322 4.359613 2.798073 19 C 5.075619 5.575951 4.447020 3.867066 2.435269 20 C 4.529581 4.650714 3.164233 2.587572 1.395662 21 C 5.668718 4.637636 2.492366 1.477787 2.424128 22 C 6.825068 5.510222 3.564097 2.565697 3.609121 23 C 8.803748 7.155589 5.615338 4.720238 5.829923 24 C 9.012407 7.591649 5.669810 4.785902 5.750671 25 C 10.377499 9.017245 6.990712 6.156732 7.027673 26 C 11.481366 9.980431 8.107635 7.287130 8.231565 27 C 12.749054 11.304293 9.344468 8.548168 9.429182 28 C 13.017466 11.747251 9.604998 8.834261 9.585792 29 C 12.061733 10.948357 8.689263 7.934573 8.580559 30 C 10.717778 9.578390 7.347659 6.561144 7.249821 31 C 14.391944 13.155548 10.978054 10.229297 10.940299 32 H 1.081787 3.132148 4.452946 5.275241 4.931289 33 H 3.148279 1.080315 2.845310 3.366102 4.164411 34 H 4.495553 3.750869 3.838004 2.795638 2.181880 35 H 6.026128 6.686830 6.188927 5.445016 3.883761 36 H 5.947973 5.246297 2.895054 2.195119 2.667063 37 H 9.627058 7.870250 6.525527 5.665561 6.792370 38 H 11.451163 9.812819 8.150164 7.331392 8.366514 39 H 13.614314 12.086483 10.224095 9.433939 10.358424 40 H 12.455946 11.492143 9.143846 8.431383 8.956573 41 H 10.017124 9.040431 6.715072 5.953640 6.519454 42 H 3.744333 3.331859 1.087827 2.177487 2.830781 43 H 4.104154 2.765267 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809681 2.400192 1.385772 0.000000 20 C 2.394894 2.719787 2.366453 1.369694 0.000000 21 C 3.541368 4.670016 4.969598 4.268682 2.993036 22 C 4.481452 5.647084 6.067350 5.479534 4.284593 23 C 6.415114 7.602546 8.202264 7.777996 6.647905 24 C 6.527344 7.605152 7.972852 7.379791 6.293839 25 C 7.833013 8.820688 9.069341 8.415753 7.410298 26 C 8.945468 9.968864 10.312495 9.731051 8.717356 27 C 10.172247 11.132097 11.385209 10.759589 9.804019 28 C 10.416537 11.275368 11.357605 10.635992 9.763139 29 C 9.485406 10.280709 10.247315 9.451901 8.621111 30 C 8.160718 9.013756 9.047719 8.270404 7.369639 31 C 11.776408 12.586909 12.608336 11.867101 11.047780 32 H 5.000566 5.242012 5.486608 5.394488 5.087164 33 H 4.300765 5.449141 6.348505 6.246999 5.236285 34 H 1.083692 2.130000 3.399084 3.891888 3.398427 35 H 3.395628 2.136302 1.090364 2.177411 3.374948 36 H 3.942034 4.849403 4.837373 3.896540 2.686669 37 H 7.272499 8.466168 9.145147 8.792217 7.676627 38 H 8.983672 10.075487 10.557734 10.066814 9.009448 39 H 11.049039 12.032626 12.346923 11.765454 10.798814 40 H 9.907617 10.605643 10.431896 9.570220 8.831500 41 H 7.504013 8.289256 8.208446 7.354874 6.493248 42 H 4.066165 5.018124 5.097427 4.181101 2.926799 43 H 4.458999 5.692746 6.155122 5.497530 4.179881 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785181 2.420314 0.000000 24 C 3.524176 2.221747 1.406335 0.000000 25 C 4.803910 3.604220 2.556027 1.470536 0.000000 26 C 6.019878 4.726652 3.019100 2.506587 1.400873 27 C 7.218999 5.984500 4.403888 3.775191 2.420118 28 C 7.413965 6.329535 5.216954 4.262234 2.791924 29 C 6.472035 5.549027 4.971953 3.755124 2.420680 30 C 5.105836 4.165285 3.797465 2.476987 1.401704 31 C 8.794151 7.743633 6.621201 5.691853 4.221568 32 H 6.597225 7.805573 9.842319 10.005830 11.351620 33 H 4.647160 5.271568 6.603294 7.213145 8.658116 34 H 3.873557 4.588291 6.223322 6.566654 7.935330 35 H 6.005837 7.061403 9.143242 8.881415 9.916247 36 H 1.085375 2.089661 4.455311 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240862 2.943648 38 H 6.202565 4.841424 2.712798 2.746679 2.167458 39 H 8.153578 6.872706 5.057053 4.651568 3.403768 40 H 6.954625 6.192108 5.917927 4.623381 3.405000 41 H 4.477428 3.778537 4.072693 2.667574 2.149547 42 H 2.693317 3.888086 6.087818 5.899816 7.096062 43 H 2.770721 3.486279 5.205706 5.384665 6.699891 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418012 2.790931 2.408416 1.384515 0.000000 31 C 3.715432 2.449498 1.429645 2.451172 3.715218 32 H 12.487137 13.738630 13.958709 12.959209 11.629318 33 H 9.507029 10.858733 11.417709 10.729376 9.360741 34 H 8.931379 10.213061 10.598265 9.781506 8.437791 35 H 11.154213 12.180909 12.101094 10.975345 9.830815 36 H 6.252448 7.325327 7.314280 6.223403 4.923604 37 H 2.884836 4.218147 5.266994 5.308245 4.319980 38 H 1.084423 2.128841 3.384368 3.876482 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158886 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300065 9.451116 9.560146 8.541019 7.253090 43 H 7.708998 8.959731 9.316930 8.507555 7.182053 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836411 4.164470 0.000000 34 H 11.984551 5.223732 3.852476 0.000000 35 H 13.308209 6.126480 7.329372 4.260448 0.000000 36 H 8.632007 6.781992 5.425806 4.510808 5.821529 37 H 6.598429 10.681211 7.211799 6.970714 10.070332 38 H 4.576423 12.486640 9.235804 8.839500 11.427170 39 H 2.672291 14.623059 11.574844 11.020898 13.143083 40 H 2.674147 13.303351 11.360100 10.304237 11.102516 41 H 4.593616 10.882863 8.934928 7.896158 8.979085 42 H 10.883989 4.586867 3.829268 4.541596 6.136189 43 H 10.691792 5.131900 2.758223 4.519611 7.238242 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607669 2.210944 0.000000 39 H 8.326288 4.658935 2.450557 0.000000 40 H 6.548031 6.333972 4.960918 4.306063 0.000000 41 H 4.115048 4.805253 4.303163 4.959302 2.478216 42 H 2.668474 7.061667 8.473522 10.384642 8.879111 43 H 3.314866 6.033482 7.671675 9.782055 9.039453 41 42 43 41 H 0.000000 42 H 6.513023 0.000000 43 H 6.669521 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167515 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6477186227 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.000099 -0.000056 0.000032 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1783 1289. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 1951 1834. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000105 0.000000098 0.000000368 2 9 -0.000001519 -0.000000431 0.000000682 3 9 -0.000000394 -0.000000132 -0.000000341 4 8 -0.000000590 -0.000000184 -0.000000028 5 1 -0.000000548 -0.000000157 0.000000229 6 7 -0.000001506 -0.000000513 -0.000000806 7 7 -0.000001239 -0.000000547 -0.000000841 8 7 -0.000000943 -0.000000390 -0.000000682 9 7 0.000000554 0.000000081 -0.000000006 10 7 0.000002588 0.000000818 0.000000467 11 6 -0.000001505 -0.000000484 -0.000000851 12 6 -0.000001181 -0.000000340 -0.000000562 13 6 -0.000000674 -0.000000247 -0.000000606 14 6 -0.000000483 -0.000000050 -0.000000122 15 6 -0.000000657 -0.000000499 0.000000152 16 6 -0.000000994 -0.000000233 0.000000274 17 6 -0.000001350 -0.000000364 0.000000413 18 6 -0.000001292 -0.000000558 0.000000240 19 6 -0.000001012 0.000000245 0.000000003 20 6 -0.000000829 -0.000000459 -0.000000134 21 6 -0.000000184 -0.000000154 -0.000000094 22 6 0.000000201 0.000000148 0.000000089 23 6 0.000000655 0.000000222 0.000000113 24 6 0.000000709 0.000000310 0.000000200 25 6 0.000001189 0.000000413 0.000000281 26 6 0.000001462 0.000000446 0.000000312 27 6 0.000001797 0.000000568 0.000000503 28 6 0.000001922 0.000000536 0.000000322 29 6 0.000001616 0.000000606 0.000000217 30 6 0.000001284 0.000000327 0.000000114 31 6 0.000002200 0.000000815 0.000000645 32 1 -0.000001787 -0.000000643 -0.000000924 33 1 -0.000001034 -0.000000377 -0.000000479 34 1 -0.000001100 -0.000000288 0.000000415 35 1 -0.000001442 -0.000000396 0.000000475 36 1 -0.000000047 -0.000000059 -0.000000251 37 1 0.000000790 0.000000300 0.000000409 38 1 0.000001401 0.000000454 0.000000449 39 1 0.000002018 0.000000670 0.000000575 40 1 0.000001679 0.000000552 0.000000211 41 1 0.000001025 0.000000323 0.000000106 42 1 -0.000000478 -0.000000243 -0.000000795 43 1 -0.000000408 -0.000000184 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002588 RMS 0.000000794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000054 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= 2.86D-11 DEPred=-1.96D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 2.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.75278364D-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: 0.52431 0.47569 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 0.00000 3.34340 R2 3.17625 -0.00000 -0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R7 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 -0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 0.00000 2.53604 R14 2.52435 -0.00000 -0.00000 0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 0.00000 2.05569 R20 2.06483 -0.00000 -0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 0.00000 2.79261 R23 2.64215 -0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 -0.00000 0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.253906D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200625 5.357295 7.722661 2 9 0 -0.349933 7.417929 1.469635 3 9 0 2.952297 10.149494 4.814111 4 8 0 2.729761 5.925646 5.047762 5 1 0 1.785152 5.732427 4.980052 6 7 0 5.158140 6.088295 1.631970 7 7 0 4.906011 8.150127 2.525580 8 7 0 4.745847 7.199231 3.471103 9 7 0 1.882684 7.727843 8.746254 10 7 0 -0.105248 9.146655 15.942539 11 6 0 5.151692 7.433677 1.444581 12 6 0 4.894499 5.980081 2.920969 13 6 0 4.414082 7.549010 4.828420 14 6 0 2.914230 7.317102 5.135082 15 6 0 2.014237 8.094524 4.123095 16 6 0 1.193722 7.391100 3.236064 17 6 0 0.433820 8.105565 2.322602 18 6 0 0.417210 9.501087 2.306423 19 6 0 1.256582 10.199050 3.160043 20 6 0 2.045114 9.486316 4.023923 21 6 0 2.562545 7.842267 6.470886 22 6 0 2.206066 7.121806 7.593367 23 6 0 1.769426 5.504772 9.340497 24 6 0 1.643088 6.851459 9.725531 25 6 0 1.270721 7.321067 11.068396 26 6 0 1.070050 6.427764 12.128672 27 6 0 0.716091 6.893108 13.384904 28 6 0 0.558529 8.268837 13.596113 29 6 0 0.758900 9.171490 12.542733 30 6 0 1.112108 8.695799 11.291396 31 6 0 0.192517 8.752928 14.890553 32 1 0 5.339618 7.900397 0.486918 33 1 0 4.803709 5.067503 3.491968 34 1 0 1.168354 6.308353 3.198609 35 1 0 -0.298608 9.996184 1.649629 36 1 0 2.576528 8.920319 6.595972 37 1 0 1.619117 4.621713 9.947165 38 1 0 1.191516 5.359513 11.987040 39 1 0 0.562457 6.197423 14.202310 40 1 0 0.636532 10.235979 12.710078 41 1 0 1.268491 9.385574 10.469767 42 1 0 4.668006 8.597196 4.970529 43 1 0 4.998719 6.932097 5.515097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060587 0.000000 3 F 5.655957 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799151 4.441006 4.571679 0.966543 0.000000 6 N 6.810122 5.668611 5.611158 4.194176 4.765852 7 N 6.490661 5.410738 3.612733 4.005719 4.648599 8 N 5.286457 5.479113 3.704665 2.858754 3.632377 9 N 2.601600 7.617730 4.740276 4.200511 4.263270 10 N 9.340380 14.577836 11.584308 11.709327 11.636438 11 C 7.241163 5.501704 4.854557 4.595956 5.169855 12 C 5.540854 5.628307 4.973946 3.035177 3.737539 13 C 4.252016 5.830476 2.983209 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525929 3.617725 2.362279 2.463943 2.523164 16 C 5.027899 2.346032 3.632018 2.790917 2.478402 17 C 6.311515 1.347095 4.089987 4.177307 3.810502 18 C 7.048917 2.372398 3.624307 5.064249 4.818959 19 C 6.719471 3.629463 2.369356 4.898543 4.852065 20 C 5.545598 4.066800 1.373748 3.767673 3.882453 21 C 2.805889 5.803026 2.867074 2.393048 2.697842 22 C 1.769250 6.642358 4.177083 2.860972 2.989475 23 C 1.680796 8.372713 6.592481 4.418931 4.366412 24 C 2.560247 8.511924 6.059135 4.890758 4.877703 25 C 3.989369 9.735097 7.067092 6.350121 6.313188 26 C 4.673012 10.798697 8.420032 7.290134 7.217869 27 C 6.051740 11.974368 9.437328 8.631268 8.551702 28 C 6.758032 12.190194 9.294653 9.125738 9.065014 29 C 6.313458 11.265788 8.093151 8.402047 8.371050 30 C 5.006630 10.011868 6.888741 7.019510 7.004828 31 C 8.181778 13.498056 10.540468 10.550435 10.482268 32 H 8.287136 5.793919 5.429764 5.613581 6.125568 33 H 4.975821 6.014513 5.567982 2.730964 3.430482 34 H 4.736786 2.554546 4.532844 2.450271 1.971210 35 H 8.040347 2.585040 4.539365 6.106358 5.797706 36 H 3.755778 6.091033 2.197068 3.374685 3.660618 37 H 2.414053 9.141362 7.660416 5.190175 5.092491 38 H 4.382149 10.827232 8.803135 7.130237 7.041970 39 H 6.736117 12.823538 10.462720 9.411526 9.314572 40 H 7.149984 11.630222 8.229006 9.037238 9.019679 41 H 4.964121 9.353785 5.950229 6.595798 6.614332 42 H 4.915197 6.231103 2.318998 3.301506 4.064215 43 H 3.896495 6.723829 3.876966 2.525770 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001859 6.929330 6.025309 0.000000 10 N 15.551501 14.356900 13.522658 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005459 15.516459 12 C 1.320126 2.205802 1.345761 6.786726 14.303354 13 C 3.592297 2.430310 1.440389 4.667910 12.103737 14 C 4.337844 3.386831 2.477406 3.778010 11.369505 15 C 4.484951 3.304166 2.947599 4.639543 12.053980 16 C 4.470685 3.855126 3.565059 5.563295 12.892780 17 C 5.183199 4.477018 4.553469 6.595846 13.670301 18 C 5.880345 4.692810 5.039060 6.838380 13.650723 19 C 5.869878 4.233080 4.612011 6.140409 12.897841 20 C 5.192197 3.495020 3.581944 5.041728 12.115809 21 C 5.764429 4.599137 3.765502 2.377520 9.926266 22 C 6.732097 5.833491 4.842472 1.342015 8.896677 23 C 8.440691 7.954821 6.795591 2.303909 7.769471 24 C 8.856847 8.010775 6.990417 1.335829 6.853889 25 C 10.279975 9.321072 8.355250 2.435633 5.383617 26 C 11.269803 10.483345 9.437168 3.713669 4.829004 27 C 12.590114 11.707282 10.705890 4.855388 3.506361 28 C 13.001996 11.894175 11.008792 5.056402 2.591694 29 C 12.161585 10.889677 10.103465 4.214292 3.507998 30 C 10.792310 9.567183 8.752186 2.829925 4.828908 31 C 14.406516 13.246621 12.391554 6.454446 1.162050 32 H 2.151231 2.099172 3.122429 8.955266 16.433987 33 H 2.151099 3.232173 2.132615 6.573988 13.991214 34 H 4.291990 4.220804 3.696807 5.770752 13.118147 35 H 6.711782 5.591358 6.048739 7.763085 14.319440 36 H 6.271076 4.752661 4.175272 2.554825 9.726328 37 H 9.155217 8.850611 7.639333 3.340613 7.706688 38 H 11.112727 10.540599 9.409517 4.073008 5.627612 39 H 13.384531 12.610534 11.561279 5.818397 3.488867 40 H 12.663834 11.238471 10.557791 4.853405 3.490798 41 H 10.203336 8.824284 8.115010 2.468968 5.647608 42 H 4.204853 2.496857 2.051497 4.771781 11.977933 43 H 3.976944 3.229459 2.076828 4.558866 11.818896 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769866 2.560142 1.561567 0.000000 16 C 4.344738 3.973161 3.596004 2.563570 1.398167 17 C 4.845686 4.977287 4.736176 3.831991 2.395750 18 C 5.237583 5.728985 5.113322 4.359613 2.798074 19 C 5.075626 5.575957 4.447021 3.867067 2.435270 20 C 4.529587 4.650718 3.164234 2.587572 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424129 22 C 6.825067 5.510219 3.564094 2.565697 3.609122 23 C 8.803743 7.155581 5.615333 4.720237 5.829926 24 C 9.012403 7.591643 5.669805 4.785901 5.750674 25 C 10.377496 9.017238 6.990707 6.156732 7.027678 26 C 11.481353 9.980412 8.107616 7.287127 8.231576 27 C 12.749042 11.304275 9.344451 8.548166 9.429193 28 C 13.017464 11.747244 9.604993 8.834261 9.585799 29 C 12.061740 10.948361 8.689271 7.934576 8.580561 30 C 10.717787 9.578395 7.347668 6.561147 7.249821 31 C 14.391942 13.155541 10.978049 10.229298 10.940306 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164413 34 H 4.495548 3.750867 3.838003 2.795638 2.181880 35 H 6.026131 6.686834 6.188927 5.445016 3.883761 36 H 5.947975 5.246298 2.895054 2.195119 2.667064 37 H 9.627053 7.870243 6.525523 5.665561 6.792372 38 H 11.451139 9.812789 8.150133 7.331386 8.366527 39 H 13.614296 12.086459 10.224071 9.433936 10.358438 40 H 12.455961 11.492154 9.143862 8.431388 8.956571 41 H 10.017141 9.040446 6.715095 5.953646 6.519447 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385772 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541370 4.670017 4.969599 4.268683 2.993036 22 C 4.481456 5.647088 6.067353 5.479536 4.284593 23 C 6.415120 7.602554 8.202270 7.777999 6.647906 24 C 6.527352 7.605161 7.972860 7.379796 6.293841 25 C 7.833023 8.820700 9.069352 8.415761 7.410303 26 C 8.945490 9.968893 10.312522 9.731069 8.717365 27 C 10.172269 11.132127 11.385237 10.759608 9.804029 28 C 10.416549 11.275383 11.357620 10.636003 9.763146 29 C 9.485406 10.280708 10.247314 9.451901 8.621113 30 C 8.160715 9.013752 9.047714 8.270401 7.369639 31 C 11.776421 12.586926 12.608353 11.867113 11.047788 32 H 5.000564 5.242012 5.486612 5.394496 5.087170 33 H 4.300767 5.449144 6.348509 6.247004 5.236289 34 H 1.083692 2.130000 3.399084 3.891889 3.398427 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942035 4.849404 4.837374 3.896540 2.686669 37 H 7.272505 8.466175 9.145153 8.792220 7.676628 38 H 8.983703 10.075528 10.557772 10.066838 9.009460 39 H 11.049068 12.032665 12.346961 11.765479 10.798827 40 H 9.907609 10.605631 10.431884 9.570214 8.831499 41 H 7.503996 8.289234 8.208423 7.354859 6.493242 42 H 4.066163 5.018123 5.097426 4.181102 2.926800 43 H 4.458999 5.692746 6.155122 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524176 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019099 2.506587 1.400873 27 C 7.218998 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216953 4.262233 2.791924 29 C 6.472039 5.549028 4.971951 3.755124 2.420680 30 C 5.105839 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805573 9.842315 10.005827 11.351618 33 H 4.647159 5.271564 6.603285 7.213136 8.658107 34 H 3.873559 4.588295 6.223329 6.566662 7.935340 35 H 6.005838 7.061407 9.143249 8.881424 9.916260 36 H 1.085375 2.089661 4.455311 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943646 38 H 6.202559 4.841420 2.712797 2.746678 2.167458 39 H 8.153575 6.872705 5.057051 4.651567 3.403768 40 H 6.954631 6.192111 5.917926 4.623381 3.405000 41 H 4.477434 3.778540 4.072691 2.667574 2.149547 42 H 2.693318 3.888085 6.087814 5.899812 7.096058 43 H 2.770719 3.486274 5.205697 5.384656 6.699881 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487126 13.738620 13.958709 12.959218 11.629327 33 H 9.507007 10.858712 11.417698 10.729377 9.360744 34 H 8.931403 10.213084 10.598277 9.781506 8.437788 35 H 11.154246 12.180943 12.101112 10.975343 9.830809 36 H 6.252445 7.325326 7.314282 6.223409 4.923610 37 H 2.884834 4.218144 5.266989 5.308240 4.319975 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300045 9.451098 9.560143 8.541031 7.253103 43 H 7.708967 8.959703 9.316919 8.507562 7.182063 31 32 33 34 35 31 C 0.000000 32 H 15.319405 0.000000 33 H 12.836401 4.164470 0.000000 34 H 11.984564 5.223727 3.852477 0.000000 35 H 13.308229 6.126484 7.329376 4.260448 0.000000 36 H 8.632010 6.781995 5.425806 4.510809 5.821530 37 H 6.598425 10.681206 7.211791 6.970721 10.070338 38 H 4.576424 12.486619 9.235770 8.839534 11.427216 39 H 2.672291 14.623043 11.574816 11.020929 13.143129 40 H 2.674147 13.303368 11.360108 10.304228 11.102501 41 H 4.593617 10.882881 8.934941 7.896142 8.979058 42 H 10.883986 4.586868 3.829267 4.541594 6.136188 43 H 10.691781 5.131900 2.758222 4.519610 7.238242 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607662 2.210946 0.000000 39 H 8.326285 4.658933 2.450558 0.000000 40 H 6.548040 6.333967 4.960918 4.306063 0.000000 41 H 4.115058 4.805249 4.303163 4.959302 2.478216 42 H 2.668475 7.061664 8.473488 10.384616 8.879134 43 H 3.314865 6.033475 7.671627 9.782017 9.039472 41 42 43 41 H 0.000000 42 H 6.513053 0.000000 43 H 6.669550 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167517 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475660788 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= -0.000047 0.000027 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2658. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2039 752. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2658. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2835 2589. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000158 0.000000068 0.000000244 2 9 -0.000001525 -0.000000405 0.000000713 3 9 -0.000000480 -0.000000157 -0.000000399 4 8 -0.000000565 -0.000000166 -0.000000013 5 1 -0.000000587 -0.000000160 0.000000258 6 7 -0.000001518 -0.000000504 -0.000000710 7 7 -0.000001209 -0.000000446 -0.000000823 8 7 -0.000000985 -0.000000355 -0.000000684 9 7 0.000000510 0.000000100 0.000000097 10 7 0.000002579 0.000000824 0.000000478 11 6 -0.000001538 -0.000000560 -0.000000829 12 6 -0.000001153 -0.000000422 -0.000000632 13 6 -0.000000592 -0.000000233 -0.000000629 14 6 -0.000000519 -0.000000156 -0.000000170 15 6 -0.000000747 -0.000000320 0.000000020 16 6 -0.000001019 -0.000000266 0.000000296 17 6 -0.000001291 -0.000000382 0.000000446 18 6 -0.000001296 -0.000000466 0.000000274 19 6 -0.000000994 -0.000000003 0.000000009 20 6 -0.000000753 -0.000000401 -0.000000110 21 6 -0.000000134 -0.000000075 -0.000000105 22 6 0.000000182 0.000000089 0.000000018 23 6 0.000000641 0.000000231 0.000000247 24 6 0.000000789 0.000000290 0.000000166 25 6 0.000001156 0.000000379 0.000000271 26 6 0.000001437 0.000000484 0.000000373 27 6 0.000001807 0.000000534 0.000000451 28 6 0.000001904 0.000000588 0.000000357 29 6 0.000001633 0.000000560 0.000000203 30 6 0.000001268 0.000000367 0.000000179 31 6 0.000002234 0.000000779 0.000000571 32 1 -0.000001793 -0.000000632 -0.000000913 33 1 -0.000001026 -0.000000367 -0.000000517 34 1 -0.000001076 -0.000000286 0.000000390 35 1 -0.000001414 -0.000000378 0.000000479 36 1 -0.000000050 -0.000000050 -0.000000236 37 1 0.000000779 0.000000305 0.000000385 38 1 0.000001370 0.000000475 0.000000472 39 1 0.000002009 0.000000669 0.000000583 40 1 0.000001688 0.000000549 0.000000213 41 1 0.000001039 0.000000326 0.000000107 42 1 -0.000000514 -0.000000234 -0.000000791 43 1 -0.000000404 -0.000000194 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002579 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000024 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= -3.05D-11 DEPred=-1.25D-11 R= 2.43D+00 Trust test= 2.43D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-4.15331651D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 -0.00000 0.00000 -0.00000 -0.00000 2.25318 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93411 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 -0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 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0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 -0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 -0.00000 0.00000 -0.00000 -0.00000 3.13751 D5 -2.86446 0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 0.00000 0.00000 0.00000 0.00000 1.31340 D8 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0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.737612D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200618 5.357296 7.722660 2 9 0 -0.349927 7.417935 1.469626 3 9 0 2.952297 10.149495 4.814112 4 8 0 2.729755 5.925647 5.047761 5 1 0 1.785145 5.732429 4.980049 6 7 0 5.158141 6.088290 1.631975 7 7 0 4.906014 8.150123 2.525582 8 7 0 4.745846 7.199228 3.471106 9 7 0 1.882681 7.727843 8.746253 10 7 0 -0.105242 9.146652 15.942542 11 6 0 5.151695 7.433672 1.444585 12 6 0 4.894496 5.980077 2.920972 13 6 0 4.414079 7.549008 4.828422 14 6 0 2.914226 7.317102 5.135082 15 6 0 2.014236 8.094526 4.123093 16 6 0 1.193723 7.391103 3.236060 17 6 0 0.433824 8.105570 2.322596 18 6 0 0.417215 9.501092 2.306417 19 6 0 1.256586 10.199054 3.160040 20 6 0 2.045115 9.486318 4.023922 21 6 0 2.562540 7.842267 6.470886 22 6 0 2.206061 7.121807 7.593366 23 6 0 1.769421 5.504772 9.340496 24 6 0 1.643086 6.851459 9.725531 25 6 0 1.270721 7.321067 11.068396 26 6 0 1.070065 6.427764 12.128676 27 6 0 0.716108 6.893108 13.384908 28 6 0 0.558532 8.268835 13.596115 29 6 0 0.758888 9.171488 12.542731 30 6 0 1.112094 8.695798 11.291394 31 6 0 0.192522 8.752926 14.890556 32 1 0 5.339624 7.900392 0.486922 33 1 0 4.803704 5.067500 3.491972 34 1 0 1.168353 6.308356 3.198604 35 1 0 -0.298600 9.996190 1.649621 36 1 0 2.576524 8.920319 6.595972 37 1 0 1.619111 4.621714 9.947164 38 1 0 1.191544 5.359515 11.987046 39 1 0 0.562486 6.197423 14.202318 40 1 0 0.636509 10.235976 12.710074 41 1 0 1.268466 9.385573 10.469762 42 1 0 4.668005 8.597194 4.970531 43 1 0 4.998714 6.932095 5.515100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060591 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799152 4.441006 4.571678 0.966543 0.000000 6 N 6.810120 5.668609 5.611161 4.194175 4.765851 7 N 6.490660 5.410735 3.612736 4.005719 4.648599 8 N 5.286455 5.479111 3.704667 2.858754 3.632376 9 N 2.601601 7.617735 4.740275 4.200511 4.263271 10 N 9.340379 14.577847 11.584308 11.709327 11.636440 11 C 7.241161 5.501702 4.854560 4.595956 5.169854 12 C 5.540852 5.628305 4.973948 3.035177 3.737538 13 C 4.252014 5.830475 2.983210 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525930 3.617725 2.362279 2.463943 2.523164 16 C 5.027901 2.346032 3.632018 2.790917 2.478403 17 C 6.311518 1.347095 4.089987 4.177307 3.810502 18 C 7.048919 2.372398 3.624307 5.064249 4.818959 19 C 6.719473 3.629464 2.369356 4.898543 4.852066 20 C 5.545599 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803027 2.867073 2.393048 2.697842 22 C 1.769250 6.642361 4.177082 2.860972 2.989476 23 C 1.680796 8.372719 6.592480 4.418931 4.366414 24 C 2.560246 8.511931 6.059134 4.890758 4.877705 25 C 3.989369 9.735105 7.067091 6.350120 6.313190 26 C 4.673011 10.798711 8.420031 7.290134 7.217873 27 C 6.051739 11.974382 9.437327 8.631267 8.551705 28 C 6.758031 12.190204 9.294652 9.125738 9.065016 29 C 6.313457 11.265793 8.093151 8.402046 8.371051 30 C 5.006630 10.011871 6.888741 7.019509 7.004828 31 C 8.181778 13.498067 10.540468 10.550434 10.482270 32 H 8.287134 5.793916 5.429767 5.613581 6.125567 33 H 4.975817 6.014511 5.567983 2.730963 3.430482 34 H 4.736789 2.554546 4.532843 2.450270 1.971211 35 H 8.040350 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091034 2.197066 3.374685 3.660618 37 H 2.414052 9.141368 7.660415 5.190175 5.092493 38 H 4.382149 10.827250 8.803132 7.130236 7.041976 39 H 6.736116 12.823556 10.462718 9.411526 9.314577 40 H 7.149984 11.630223 8.229008 9.037237 9.019678 41 H 4.964121 9.353782 5.950230 6.595798 6.614330 42 H 4.915196 6.231102 2.318999 3.301506 4.064215 43 H 3.896492 6.723828 3.876966 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929330 6.025307 0.000000 10 N 15.551499 14.356899 13.522656 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005458 15.516457 12 C 1.320126 2.205803 1.345761 6.786724 14.303351 13 C 3.592297 2.430310 1.440389 4.667908 12.103735 14 C 4.337844 3.386831 2.477406 3.778010 11.369505 15 C 4.484951 3.304166 2.947599 4.639545 12.053984 16 C 4.470684 3.855125 3.565058 5.563298 12.892787 17 C 5.183198 4.477016 4.553468 6.595850 13.670310 18 C 5.880345 4.692809 5.039060 6.838384 13.650733 19 C 5.869880 4.233081 4.612012 6.140412 12.897848 20 C 5.192199 3.495022 3.581945 5.041729 12.115813 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440688 7.954819 6.795588 2.303909 7.769470 24 C 8.856844 8.010773 6.990414 1.335829 6.853889 25 C 10.279972 9.321071 8.355247 2.435633 5.383617 26 C 11.269798 10.483340 9.437162 3.713668 4.829004 27 C 12.590108 11.707278 10.705884 4.855388 3.506361 28 C 13.001993 11.894174 11.008790 5.056402 2.591694 29 C 12.161585 10.889679 10.103466 4.214293 3.507998 30 C 10.792310 9.567185 8.752187 2.829926 4.828909 31 C 14.406513 13.246620 12.391552 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955266 16.433987 33 H 2.151099 3.232173 2.132615 6.573985 13.991209 34 H 4.291987 4.220802 3.696805 5.770756 13.118153 35 H 6.711781 5.591357 6.048738 7.763090 14.319452 36 H 6.271077 4.752662 4.175272 2.554825 9.726329 37 H 9.155214 8.850608 7.639330 3.340613 7.706687 38 H 11.112718 10.540592 9.409508 4.073007 5.627612 39 H 13.384524 12.610528 11.561272 5.818396 3.488867 40 H 12.663836 11.238475 10.557794 4.853406 3.490798 41 H 10.203339 8.824289 8.115014 2.468969 5.647608 42 H 4.204853 2.496856 2.051497 4.771780 11.977931 43 H 3.976944 3.229458 2.076828 4.558863 11.818891 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769866 2.560141 1.561567 0.000000 16 C 4.344736 3.973159 3.596003 2.563570 1.398167 17 C 4.845685 4.977286 4.736175 3.831991 2.395750 18 C 5.237583 5.728985 5.113321 4.359612 2.798074 19 C 5.075628 5.575958 4.447022 3.867067 2.435271 20 C 4.529588 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424129 22 C 6.825066 5.510217 3.564093 2.565697 3.609124 23 C 8.803740 7.155578 5.615330 4.720236 5.829927 24 C 9.012401 7.591640 5.669802 4.785901 5.750676 25 C 10.377494 9.017235 6.990704 6.156732 7.027680 26 C 11.481348 9.980406 8.107609 7.287127 8.231580 27 C 12.749037 11.304269 9.344445 8.548165 9.429197 28 C 13.017462 11.747241 9.604990 8.834261 9.585802 29 C 12.061742 10.948361 8.689271 7.934576 8.580562 30 C 10.717788 9.578395 7.347669 6.561148 7.249822 31 C 14.391941 13.155538 10.978046 10.229298 10.940310 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164413 34 H 4.495546 3.750865 3.838002 2.795637 2.181880 35 H 6.026130 6.686833 6.188926 5.445016 3.883761 36 H 5.947975 5.246298 2.895054 2.195119 2.667064 37 H 9.627051 7.870239 6.525520 5.665560 6.792374 38 H 11.451131 9.812780 8.150123 7.331384 8.366532 39 H 13.614290 12.086451 10.224063 9.433935 10.358443 40 H 12.455965 11.492156 9.143865 8.431390 8.956572 41 H 10.017146 9.040449 6.715100 5.953647 6.519446 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541371 4.670018 4.969600 4.268684 2.993036 22 C 4.481458 5.647091 6.067355 5.479538 4.284594 23 C 6.415124 7.602558 8.202274 7.778002 6.647907 24 C 6.527356 7.605167 7.972864 7.379800 6.293843 25 C 7.833028 8.820707 9.069358 8.415765 7.410305 26 C 8.945498 9.968904 10.312533 9.731076 8.717369 27 C 10.172278 11.132138 11.385249 10.759615 9.804033 28 C 10.416555 11.275391 11.357628 10.636009 9.763149 29 C 9.485409 10.280711 10.247317 9.451904 8.621115 30 C 8.160716 9.013754 9.047716 8.270403 7.369640 31 C 11.776427 12.586934 12.608362 11.867119 11.047792 32 H 5.000562 5.242010 5.486612 5.394498 5.087172 33 H 4.300766 5.449143 6.348509 6.247005 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849404 4.837374 3.896540 2.686669 37 H 7.272509 8.466179 9.145157 8.792223 7.676630 38 H 8.983714 10.075542 10.557785 10.066847 9.009464 39 H 11.049079 12.032679 12.346975 11.765488 10.798831 40 H 9.907610 10.605632 10.431885 9.570215 8.831501 41 H 7.503995 8.289231 8.208421 7.354857 6.493242 42 H 4.066162 5.018121 5.097425 4.181102 2.926800 43 H 4.458998 5.692745 6.155122 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019099 2.506586 1.400873 27 C 7.218997 5.984498 4.403886 3.775190 2.420118 28 C 7.413966 6.329535 5.216952 4.262233 2.791924 29 C 6.472040 5.549029 4.971951 3.755124 2.420680 30 C 5.105840 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842313 10.005826 11.351616 33 H 4.647158 5.271561 6.603281 7.213132 8.658103 34 H 3.873561 4.588298 6.223333 6.566667 7.935345 35 H 6.005839 7.061410 9.143255 8.881430 9.916268 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202557 4.841419 2.712797 2.746678 2.167458 39 H 8.153574 6.872704 5.057051 4.651567 3.403768 40 H 6.954632 6.192112 5.917925 4.623381 3.405000 41 H 4.477436 3.778541 4.072691 2.667574 2.149547 42 H 2.693318 3.888084 6.087812 5.899809 7.096055 43 H 2.770719 3.486271 5.205693 5.384651 6.699876 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487121 13.738616 13.958708 12.959219 11.629329 33 H 9.506999 10.858705 11.417694 10.729376 9.360743 34 H 8.931411 10.213092 10.598283 9.781509 8.437790 35 H 11.154259 12.180957 12.101122 10.975348 9.830812 36 H 6.252445 7.325325 7.314282 6.223410 4.923612 37 H 2.884833 4.218143 5.266988 5.308238 4.319974 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300038 9.451092 9.560140 8.541032 7.253105 43 H 7.708957 8.959694 9.316914 8.507562 7.182063 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836397 4.164470 0.000000 34 H 11.984570 5.223724 3.852475 0.000000 35 H 13.308240 6.126484 7.329375 4.260448 0.000000 36 H 8.632011 6.781996 5.425805 4.510810 5.821531 37 H 6.598423 10.681204 7.211786 6.970725 10.070344 38 H 4.576424 12.486612 9.235760 8.839545 11.427232 39 H 2.672291 14.623038 11.574807 11.020939 13.143146 40 H 2.674147 13.303372 11.360109 10.304229 11.102502 41 H 4.593617 10.882885 8.934944 7.896140 8.979055 42 H 10.883983 4.586868 3.829267 4.541593 6.136187 43 H 10.691776 5.131900 2.758222 4.519609 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607661 2.210946 0.000000 39 H 8.326284 4.658932 2.450558 0.000000 40 H 6.548042 6.333965 4.960918 4.306063 0.000000 41 H 4.115061 4.805248 4.303163 4.959302 2.478216 42 H 2.668475 7.061662 8.473478 10.384607 8.879138 43 H 3.314864 6.033470 7.671612 9.782004 9.039475 41 42 43 41 H 0.000000 42 H 6.513060 0.000000 43 H 6.669556 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167518 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475234056 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000013 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 438. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3364 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 438. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2839 1371. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000177 0.000000007 0.000000185 2 9 -0.000001519 -0.000000380 0.000000742 3 9 -0.000000558 -0.000000219 -0.000000480 4 8 -0.000000535 -0.000000185 -0.000000017 5 1 -0.000000607 -0.000000149 0.000000274 6 7 -0.000001535 -0.000000484 -0.000000635 7 7 -0.000001193 -0.000000354 -0.000000904 8 7 -0.000000990 -0.000000395 -0.000000624 9 7 0.000000478 0.000000150 0.000000213 10 7 0.000002575 0.000000833 0.000000500 11 6 -0.000001547 -0.000000594 -0.000000821 12 6 -0.000001130 -0.000000495 -0.000000730 13 6 -0.000000607 -0.000000231 -0.000000590 14 6 -0.000000490 -0.000000222 -0.000000273 15 6 -0.000000785 -0.000000179 -0.000000026 16 6 -0.000001053 -0.000000284 0.000000283 17 6 -0.000001281 -0.000000392 0.000000427 18 6 -0.000001234 -0.000000305 0.000000335 19 6 -0.000000970 -0.000000407 0.000000046 20 6 -0.000000724 -0.000000176 -0.000000098 21 6 -0.000000082 -0.000000014 -0.000000191 22 6 0.000000169 0.000000035 0.000000034 23 6 0.000000609 0.000000309 0.000000355 24 6 0.000000769 0.000000192 0.000000222 25 6 0.000001165 0.000000356 0.000000263 26 6 0.000001456 0.000000541 0.000000293 27 6 0.000001819 0.000000427 0.000000414 28 6 0.000001903 0.000000620 0.000000348 29 6 0.000001648 0.000000609 0.000000137 30 6 0.000001271 0.000000302 0.000000185 31 6 0.000002219 0.000000794 0.000000618 32 1 -0.000001798 -0.000000629 -0.000000904 33 1 -0.000001023 -0.000000346 -0.000000522 34 1 -0.000001072 -0.000000301 0.000000383 35 1 -0.000001415 -0.000000386 0.000000489 36 1 -0.000000057 0.000000011 -0.000000221 37 1 0.000000784 0.000000312 0.000000367 38 1 0.000001345 0.000000484 0.000000485 39 1 0.000001987 0.000000666 0.000000603 40 1 0.000001699 0.000000552 0.000000230 41 1 0.000001052 0.000000337 0.000000121 42 1 -0.000000518 -0.000000206 -0.000000786 43 1 -0.000000399 -0.000000204 -0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002575 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000032 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 Trust test= 0.00D+00 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.07457197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 -0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93411 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 -0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07060 -0.00000 0.00000 -0.00000 -0.00000 2.07060 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15435 A43 2.22801 -0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 -0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09876 A51 2.23395 -0.00000 0.00000 0.00000 0.00000 2.23396 A52 1.99480 0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 -0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 -0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08073 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00001 0.00001 3.13752 D5 -2.86446 -0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 -0.00000 -0.00000 1.31340 D8 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D9 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00502 0.00000 0.00000 -0.00000 -0.00000 -0.00502 D11 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10797 0.00000 0.00000 0.00000 0.00000 -3.10797 D14 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D15 -3.13258 -0.00000 0.00000 -0.00000 -0.00000 -3.13258 D16 0.00642 -0.00000 0.00000 -0.00000 -0.00000 0.00642 D17 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 D18 3.10576 -0.00000 0.00000 -0.00000 -0.00000 3.10576 D19 -0.03724 -0.00000 0.00000 -0.00000 -0.00000 -0.03724 D20 1.78166 -0.00000 0.00000 0.00000 0.00000 1.78166 D21 -0.33354 0.00000 0.00000 0.00000 0.00000 -0.33354 D22 -2.41290 -0.00000 0.00000 -0.00000 -0.00000 -2.41290 D23 -1.31351 -0.00000 0.00000 0.00000 0.00000 -1.31351 D24 2.85448 0.00000 0.00000 0.00000 0.00000 2.85448 D25 0.77512 -0.00000 0.00000 0.00000 0.00000 0.77512 D26 0.00911 -0.00000 0.00000 -0.00000 -0.00000 0.00911 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0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-9.828746D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200651 5.357293 7.722666 2 9 0 -0.349952 7.417900 1.469663 3 9 0 2.952290 10.149493 4.814105 4 8 0 2.729785 5.925644 5.047765 5 1 0 1.785177 5.732417 4.980060 6 7 0 5.158141 6.088313 1.631958 7 7 0 4.906003 8.150143 2.525570 8 7 0 4.745851 7.199246 3.471094 9 7 0 1.882694 7.727840 8.746254 10 7 0 -0.105271 9.146663 15.942528 11 6 0 5.151682 7.433695 1.444570 12 6 0 4.894509 5.980096 2.920958 13 6 0 4.414091 7.549021 4.828412 14 6 0 2.914243 7.317101 5.135083 15 6 0 2.014236 8.094516 4.123102 16 6 0 1.193719 7.391085 3.236080 17 6 0 0.433804 8.105543 2.322622 18 6 0 0.417186 9.501065 2.306439 19 6 0 1.256561 10.199035 3.160051 20 6 0 2.045105 9.486307 4.023926 21 6 0 2.562559 7.842265 6.470888 22 6 0 2.206083 7.121804 7.593369 23 6 0 1.769445 5.504770 9.340501 24 6 0 1.643098 6.851457 9.725532 25 6 0 1.270723 7.321067 11.068394 26 6 0 1.069980 6.427760 12.128654 27 6 0 0.716015 6.893107 13.384883 28 6 0 0.558519 8.268841 13.596107 29 6 0 0.758962 9.171497 12.542742 30 6 0 1.112175 8.695804 11.291408 31 6 0 0.192500 8.752935 14.890544 32 1 0 5.339598 7.900417 0.486905 33 1 0 4.803730 5.067518 3.491957 34 1 0 1.168356 6.308337 3.198627 35 1 0 -0.298641 9.996156 1.649651 36 1 0 2.576537 8.920318 6.595973 37 1 0 1.619143 4.621711 9.947169 38 1 0 1.191390 5.359505 11.987011 39 1 0 0.562324 6.197419 14.202277 40 1 0 0.636645 10.235990 12.710098 41 1 0 1.268613 9.385582 10.469792 42 1 0 4.668008 8.597209 4.970520 43 1 0 4.998737 6.932113 5.515086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060575 0.000000 3 F 5.655959 5.436147 0.000000 4 O 2.785336 4.951204 4.236155 0.000000 5 H 2.799148 4.441003 4.571680 0.966543 0.000000 6 N 6.810129 5.668619 5.611152 4.194176 4.765851 7 N 6.490666 5.410747 3.612726 4.005720 4.648599 8 N 5.286464 5.479119 3.704659 2.858755 3.632376 9 N 2.601600 7.617713 4.740278 4.200511 4.263267 10 N 9.340381 14.577801 11.584306 11.709328 11.636433 11 C 7.241169 5.501714 4.854550 4.595957 5.169854 12 C 5.540862 5.628313 4.973941 3.035178 3.737538 13 C 4.252022 5.830480 2.983206 2.349544 3.199099 14 C 3.323499 4.909219 2.850775 1.406344 1.951934 15 C 4.525926 3.617724 2.362279 2.463944 2.523164 16 C 5.027890 2.346032 3.632018 2.790918 2.478400 17 C 6.311506 1.347095 4.089987 4.177307 3.810500 18 C 7.048908 2.372398 3.624307 5.064250 4.818958 19 C 6.719466 3.629463 2.369356 4.898543 4.852066 20 C 5.545596 4.066800 1.373748 3.767673 3.882454 21 C 2.805889 5.803021 2.867075 2.393048 2.697842 22 C 1.769250 6.642346 4.177084 2.860972 2.989473 23 C 1.680796 8.372693 6.592483 4.418932 4.366407 24 C 2.560247 8.511902 6.059137 4.890759 4.877699 25 C 3.989369 9.735071 7.067092 6.350121 6.313184 26 C 4.673013 10.798642 8.420037 7.290134 7.217854 27 C 6.051741 11.974312 9.437331 8.631268 8.551688 28 C 6.758033 12.190162 9.294651 9.125739 9.065010 29 C 6.313458 11.265783 8.093145 8.402047 8.371055 30 C 5.006631 10.011869 6.888736 7.019510 7.004835 31 C 8.181780 13.498022 10.540467 10.550435 10.482263 32 H 8.287141 5.793930 5.429755 5.613582 6.125567 33 H 4.975830 6.014516 5.567978 2.730964 3.430481 34 H 4.736777 2.554546 4.532844 2.450271 1.971207 35 H 8.040337 2.585040 4.539365 6.106359 5.797706 36 H 3.755778 6.091030 2.197070 3.374686 3.660620 37 H 2.414051 9.141341 7.660418 5.190175 5.092485 38 H 4.382151 10.827157 8.803143 7.130238 7.041947 39 H 6.736118 12.823466 10.462724 9.411527 9.314552 40 H 7.149984 11.630235 8.228998 9.037238 9.019689 41 H 4.964121 9.353814 5.950220 6.595799 6.614348 42 H 4.915202 6.231107 2.318995 3.301505 4.064215 43 H 3.896505 6.723832 3.876964 2.525770 3.471670 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350508 0.000000 9 N 8.001863 6.929333 6.025313 0.000000 10 N 15.551508 14.356903 13.522665 7.599435 0.000000 11 C 1.358385 1.319931 2.080016 8.005461 15.516462 12 C 1.320126 2.205803 1.345761 6.786731 14.303364 13 C 3.592297 2.430310 1.440389 4.667915 12.103745 14 C 4.337843 3.386831 2.477405 3.778010 11.369504 15 C 4.484951 3.304166 2.947599 4.639536 12.053969 16 C 4.470690 3.855132 3.565064 5.563283 12.892760 17 C 5.183203 4.477023 4.553473 6.595832 13.670273 18 C 5.880346 4.692812 5.039062 6.838367 13.650695 19 C 5.869875 4.233078 4.612010 6.140400 12.897821 20 C 5.192193 3.495017 3.581942 5.041723 12.115797 21 C 5.764429 4.599136 3.765502 2.377520 9.926264 22 C 6.732100 5.833493 4.842476 1.342015 8.896677 23 C 8.440699 7.954827 6.795600 2.303909 7.769473 24 C 8.856854 8.010780 6.990424 1.335829 6.853889 25 C 10.279982 9.321077 8.355257 2.435633 5.383618 26 C 11.269823 10.483363 9.437191 3.713669 4.829004 27 C 12.590132 11.707298 10.705910 4.855388 3.506362 28 C 13.002003 11.894179 11.008799 5.056401 2.591695 29 C 12.161580 10.889668 10.103458 4.214290 3.507999 30 C 10.792304 9.567173 8.752177 2.829922 4.828909 31 C 14.406523 13.246624 12.391562 6.454446 1.162050 32 H 2.151231 2.099171 3.122429 8.955268 16.433989 33 H 2.151099 3.232173 2.132615 6.573994 13.991226 34 H 4.291998 4.220813 3.696814 5.770741 13.118126 35 H 6.711783 5.591361 6.048741 7.763070 14.319405 36 H 6.271074 4.752659 4.175270 2.554825 9.726326 37 H 9.155225 8.850616 7.639341 3.340613 7.706693 38 H 11.112758 10.540630 9.409553 4.073011 5.627611 39 H 13.384557 12.610558 11.561308 5.818398 3.488868 40 H 12.663820 11.238452 10.557774 4.853402 3.490798 41 H 10.203318 8.824260 8.114987 2.468964 5.647608 42 H 4.204853 2.496856 2.051497 4.771786 11.977940 43 H 3.976945 3.229459 2.076828 4.558876 11.818911 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317362 3.257512 1.548346 0.000000 15 C 4.177892 3.769865 2.560142 1.561567 0.000000 16 C 4.344743 3.973164 3.596007 2.563570 1.398167 17 C 4.845692 4.977290 4.736178 3.831991 2.395749 18 C 5.237585 5.728985 5.113323 4.359613 2.798073 19 C 5.075623 5.575955 4.447021 3.867067 2.435270 20 C 4.529582 4.650715 3.164233 2.587572 1.395662 21 C 5.668718 4.637636 2.492366 1.477787 2.424127 22 C 6.825069 5.510223 3.564099 2.565697 3.609118 23 C 8.803749 7.155591 5.615341 4.720237 5.829919 24 C 9.012408 7.591651 5.669813 4.785902 5.750667 25 C 10.377501 9.017247 6.990715 6.156732 7.027669 26 C 11.481370 9.980435 8.107641 7.287130 8.231559 27 C 12.749057 11.304297 9.344473 8.548168 9.429176 28 C 13.017468 11.747253 9.605001 8.834261 9.585788 29 C 12.061732 10.948357 8.689263 7.934572 8.580557 30 C 10.717778 9.578390 7.347658 6.561144 7.249819 31 C 14.391946 13.155550 10.978057 10.229297 10.940295 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366102 4.164412 34 H 4.495557 3.750874 3.838007 2.795638 2.181881 35 H 6.026133 6.686835 6.188928 5.445016 3.883761 36 H 5.947972 5.246297 2.895052 2.195119 2.667063 37 H 9.627059 7.870252 6.525530 5.665561 6.792366 38 H 11.451168 9.812825 8.150173 7.331393 8.366506 39 H 13.614319 12.086489 10.224103 9.433940 10.358417 40 H 12.455944 11.492141 9.143843 8.431383 8.956572 41 H 10.017121 9.040428 6.715068 5.953639 6.519454 42 H 3.744333 3.331859 1.087827 2.177487 2.830781 43 H 4.104154 2.765267 1.092661 2.153539 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385772 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541366 4.670014 4.969595 4.268681 2.993035 22 C 4.481447 5.647079 6.067344 5.479531 4.284590 23 C 6.415107 7.602537 8.202256 7.777990 6.647901 24 C 6.527338 7.605143 7.972843 7.379786 6.293835 25 C 7.833006 8.820679 9.069331 8.415747 7.410294 26 C 8.945456 9.968849 10.312480 9.731042 8.717350 27 C 10.172236 11.132083 11.385195 10.759579 9.804014 28 C 10.416530 11.275357 11.357594 10.635985 9.763135 29 C 9.485402 10.280703 10.247308 9.451896 8.621108 30 C 8.160714 9.013752 9.047713 8.270400 7.369637 31 C 11.776401 12.586898 12.608326 11.867093 11.047777 32 H 5.000570 5.242018 5.486613 5.394492 5.087165 33 H 4.300769 5.449146 6.348509 6.247002 5.236287 34 H 1.083692 2.130000 3.399084 3.891889 3.398427 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942033 4.849401 4.837372 3.896539 2.686669 37 H 7.272492 8.466158 9.145138 8.792211 7.676623 38 H 8.983658 10.075469 10.557716 10.066803 9.009442 39 H 11.049026 12.032608 12.346906 11.765443 10.798808 40 H 9.907616 10.605641 10.431893 9.570218 8.831499 41 H 7.504013 8.289257 8.208446 7.354873 6.493248 42 H 4.066166 5.018125 5.097428 4.181102 2.926799 43 H 4.459001 5.692748 6.155123 5.497531 4.179881 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524176 2.221747 1.406335 0.000000 25 C 4.803910 3.604220 2.556027 1.470536 0.000000 26 C 6.019878 4.726652 3.019100 2.506587 1.400873 27 C 7.218999 5.984500 4.403887 3.775191 2.420118 28 C 7.413965 6.329535 5.216954 4.262234 2.791924 29 C 6.472035 5.549026 4.971953 3.755124 2.420681 30 C 5.105835 4.165285 3.797465 2.476986 1.401704 31 C 8.794152 7.743634 6.621202 5.691854 4.221568 32 H 6.597225 7.805574 9.842320 10.005831 11.351621 33 H 4.647160 5.271569 6.603297 7.213147 8.658118 34 H 3.873556 4.588287 6.223314 6.566647 7.935323 35 H 6.005834 7.061397 9.143232 8.881405 9.916236 36 H 1.085375 2.089662 4.455311 3.865958 4.925982 37 H 4.831825 3.483581 1.081864 2.240862 2.943648 38 H 6.202565 4.841424 2.712797 2.746679 2.167458 39 H 8.153578 6.872706 5.057052 4.651568 3.403768 40 H 6.954625 6.192108 5.917928 4.623381 3.405000 41 H 4.477427 3.778537 4.072693 2.667574 2.149546 42 H 2.693318 3.888088 6.087822 5.899820 7.096066 43 H 2.770721 3.486282 5.205712 5.384670 6.699896 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418012 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487140 13.738633 13.958711 12.959208 11.629318 33 H 9.507033 10.858737 11.417711 10.729376 9.360741 34 H 8.931368 10.213050 10.598258 9.781503 8.437788 35 H 11.154196 12.180891 12.101080 10.975337 9.830809 36 H 6.252449 7.325328 7.314280 6.223402 4.923604 37 H 2.884835 4.218146 5.266994 5.308245 4.319980 38 H 1.084423 2.128841 3.384368 3.876482 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300072 9.451123 9.560150 8.541019 7.253089 43 H 7.709007 8.959740 9.316935 8.507555 7.182052 31 32 33 34 35 31 C 0.000000 32 H 15.319407 0.000000 33 H 12.836414 4.164470 0.000000 34 H 11.984544 5.223736 3.852482 0.000000 35 H 13.308196 6.126487 7.329376 4.260448 0.000000 36 H 8.632008 6.781992 5.425805 4.510807 5.821527 37 H 6.598430 10.681212 7.211802 6.970706 10.070321 38 H 4.576423 12.486645 9.235810 8.839486 11.427149 39 H 2.672291 14.623063 11.574850 11.020885 13.143062 40 H 2.674147 13.303350 11.360098 10.304236 11.102512 41 H 4.593617 10.882860 8.934925 7.896159 8.979085 42 H 10.883993 4.586867 3.829267 4.541598 6.136190 43 H 10.691797 5.131900 2.758223 4.519613 7.238243 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607670 2.210943 0.000000 39 H 8.326289 4.658934 2.450557 0.000000 40 H 6.548030 6.333973 4.960918 4.306063 0.000000 41 H 4.115046 4.805254 4.303163 4.959302 2.478216 42 H 2.668473 7.061671 8.473532 10.384651 8.879108 43 H 3.314865 6.033487 7.671688 9.782067 9.039450 41 42 43 41 H 0.000000 42 H 6.513018 0.000000 43 H 6.669515 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167512 0.0585082 0.0553867 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6477656337 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.000070 -0.000040 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1197 799. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3182 1089. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000144 0.000000111 0.000000228 2 9 -0.000001520 -0.000000416 0.000000693 3 9 -0.000000468 -0.000000185 -0.000000410 4 8 -0.000000599 -0.000000186 -0.000000022 5 1 -0.000000545 -0.000000156 0.000000239 6 7 -0.000001505 -0.000000543 -0.000000795 7 7 -0.000001234 -0.000000564 -0.000000803 8 7 -0.000000951 -0.000000375 -0.000000686 9 7 0.000000590 0.000000195 -0.000000149 10 7 0.000002575 0.000000837 0.000000516 11 6 -0.000001514 -0.000000466 -0.000000856 12 6 -0.000001180 -0.000000326 -0.000000546 13 6 -0.000000648 -0.000000254 -0.000000630 14 6 -0.000000481 -0.000000054 -0.000000087 15 6 -0.000000741 -0.000000345 0.000000059 16 6 -0.000000990 -0.000000227 0.000000301 17 6 -0.000001317 -0.000000332 0.000000424 18 6 -0.000001224 -0.000000434 0.000000311 19 6 -0.000001006 -0.000000133 0.000000013 20 6 -0.000000818 -0.000000338 -0.000000128 21 6 -0.000000168 -0.000000129 -0.000000125 22 6 0.000000202 0.000000156 0.000000049 23 6 0.000000649 0.000000145 0.000000181 24 6 0.000000711 0.000000279 0.000000264 25 6 0.000001168 0.000000434 0.000000313 26 6 0.000001428 0.000000433 0.000000465 27 6 0.000001770 0.000000797 0.000000557 28 6 0.000001895 0.000000585 0.000000418 29 6 0.000001576 0.000000452 0.000000406 30 6 0.000001249 0.000000437 0.000000199 31 6 0.000002311 0.000000665 0.000000250 32 1 -0.000001783 -0.000000636 -0.000000938 33 1 -0.000001030 -0.000000373 -0.000000492 34 1 -0.000001093 -0.000000293 0.000000400 35 1 -0.000001433 -0.000000399 0.000000479 36 1 -0.000000049 -0.000000076 -0.000000240 37 1 0.000000771 0.000000215 0.000000467 38 1 0.000001407 0.000000413 0.000000435 39 1 0.000002033 0.000000682 0.000000531 40 1 0.000001687 0.000000509 0.000000180 41 1 0.000001031 0.000000332 0.000000070 42 1 -0.000000488 -0.000000253 -0.000000793 43 1 -0.000000410 -0.000000180 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002575 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000041 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= -3.64D-12 DEPred=-9.83D-12 R= 3.70D-01 Trust test= 3.70D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.97694172D-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: 0.39438 0.60562 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 -0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 0.00000 -0.00000 2.54312 R12 2.72194 0.00000 -0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 0.00000 2.53604 R14 2.52435 0.00000 -0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 -0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 -0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 -0.00000 0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 0.00000 2.79261 R23 2.64215 -0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 -0.00000 0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 -0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 -0.00000 0.00000 2.58835 R31 2.60899 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.396847D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200631 5.357295 7.722662 2 9 0 -0.349940 7.417921 1.469645 3 9 0 2.952296 10.149494 4.814109 4 8 0 2.729769 5.925645 5.047763 5 1 0 1.785160 5.732424 4.980053 6 7 0 5.158141 6.088299 1.631967 7 7 0 4.906009 8.150131 2.525576 8 7 0 4.745849 7.199235 3.471100 9 7 0 1.882687 7.727842 8.746254 10 7 0 -0.105255 9.146657 15.942535 11 6 0 5.151689 7.433681 1.444577 12 6 0 4.894503 5.980085 2.920966 13 6 0 4.414085 7.549013 4.828417 14 6 0 2.914235 7.317102 5.135082 15 6 0 2.014237 8.094522 4.123098 16 6 0 1.193721 7.391096 3.236070 17 6 0 0.433814 8.105559 2.322610 18 6 0 0.417201 9.501081 2.306430 19 6 0 1.256575 10.199046 3.160047 20 6 0 2.045112 9.486313 4.023924 21 6 0 2.562550 7.842266 6.470887 22 6 0 2.206072 7.121806 7.593367 23 6 0 1.769430 5.504771 9.340497 24 6 0 1.643091 6.851458 9.725531 25 6 0 1.270721 7.321067 11.068395 26 6 0 1.070030 6.427763 12.128667 27 6 0 0.716070 6.893108 13.384897 28 6 0 0.558526 8.268838 13.596111 29 6 0 0.758917 9.171492 12.542735 30 6 0 1.112126 8.695800 11.291399 31 6 0 0.192511 8.752930 14.890550 32 1 0 5.339612 7.900402 0.486913 33 1 0 4.803717 5.067507 3.491966 34 1 0 1.168353 6.308348 3.198615 35 1 0 -0.298620 9.996176 1.649638 36 1 0 2.576532 8.920318 6.595972 37 1 0 1.619122 4.621713 9.947165 38 1 0 1.191481 5.359511 11.987031 39 1 0 0.562419 6.197422 14.202300 40 1 0 0.636563 10.235982 12.710083 41 1 0 1.268525 9.385576 10.469773 42 1 0 4.668008 8.597200 4.970525 43 1 0 4.998725 6.932103 5.515093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060582 0.000000 3 F 5.655957 5.436147 0.000000 4 O 2.785336 4.951204 4.236155 0.000000 5 H 2.799150 4.441004 4.571679 0.966543 0.000000 6 N 6.810125 5.668616 5.611157 4.194175 4.765850 7 N 6.490663 5.410741 3.612731 4.005719 4.648598 8 N 5.286460 5.479116 3.704663 2.858754 3.632376 9 N 2.601600 7.617723 4.740277 4.200511 4.263270 10 N 9.340380 14.577824 11.584308 11.709328 11.636437 11 C 7.241165 5.501709 4.854556 4.595956 5.169853 12 C 5.540857 5.628311 4.973945 3.035177 3.737538 13 C 4.252019 5.830478 2.983208 2.349544 3.199099 14 C 3.323499 4.909219 2.850775 1.406344 1.951934 15 C 4.525927 3.617725 2.362279 2.463943 2.523163 16 C 5.027894 2.346032 3.632018 2.790918 2.478401 17 C 6.311510 1.347095 4.089987 4.177307 3.810500 18 C 7.048912 2.372398 3.624307 5.064249 4.818957 19 C 6.719469 3.629464 2.369356 4.898544 4.852065 20 C 5.545597 4.066800 1.373748 3.767673 3.882453 21 C 2.805889 5.803024 2.867074 2.393048 2.697843 22 C 1.769250 6.642353 4.177083 2.860972 2.989475 23 C 1.680796 8.372705 6.592481 4.418932 4.366411 24 C 2.560246 8.511915 6.059136 4.890758 4.877703 25 C 3.989369 9.735087 7.067092 6.350121 6.313188 26 C 4.673012 10.798679 8.420033 7.290134 7.217865 27 C 6.051740 11.974349 9.437329 8.631268 8.551699 28 C 6.758032 12.190182 9.294652 9.125738 9.065014 29 C 6.313458 11.265784 8.093149 8.402047 8.371053 30 C 5.006630 10.011866 6.888740 7.019510 7.004831 31 C 8.181779 13.498044 10.540468 10.550435 10.482268 32 H 8.287138 5.793924 5.429762 5.613581 6.125566 33 H 4.975824 6.014516 5.567980 2.730964 3.430481 34 H 4.736782 2.554546 4.532844 2.450271 1.971208 35 H 8.040342 2.585040 4.539365 6.106359 5.797705 36 H 3.755778 6.091032 2.197068 3.374685 3.660620 37 H 2.414052 9.141352 7.660416 5.190175 5.092490 38 H 4.382149 10.827208 8.803137 7.130237 7.041964 39 H 6.736117 12.823515 10.462721 9.411526 9.314567 40 H 7.149984 11.630224 8.229004 9.037238 9.019683 41 H 4.964121 9.353791 5.950227 6.595798 6.614338 42 H 4.915200 6.231104 2.318997 3.301506 4.064215 43 H 3.896500 6.723830 3.876965 2.525770 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350508 0.000000 9 N 8.001861 6.929331 6.025310 0.000000 10 N 15.551504 14.356902 13.522661 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005459 15.516460 12 C 1.320126 2.205803 1.345761 6.786727 14.303357 13 C 3.592297 2.430310 1.440389 4.667912 12.103740 14 C 4.337844 3.386831 2.477406 3.778010 11.369505 15 C 4.484952 3.304166 2.947600 4.639540 12.053976 16 C 4.470688 3.855129 3.565062 5.563290 12.892773 17 C 5.183203 4.477020 4.553472 6.595840 13.670291 18 C 5.880348 4.692812 5.039062 6.838374 13.650713 19 C 5.869880 4.233081 4.612012 6.140405 12.897834 20 C 5.192197 3.495020 3.581944 5.041725 12.115805 21 C 5.764429 4.599137 3.765502 2.377520 9.926266 22 C 6.732098 5.833492 4.842474 1.342015 8.896677 23 C 8.440694 7.954823 6.795594 2.303909 7.769471 24 C 8.856849 8.010777 6.990419 1.335829 6.853889 25 C 10.279977 9.321074 8.355252 2.435633 5.383617 26 C 11.269809 10.483350 9.437175 3.713669 4.829004 27 C 12.590119 11.707287 10.705896 4.855388 3.506362 28 C 13.001998 11.894177 11.008795 5.056401 2.591695 29 C 12.161583 10.889675 10.103464 4.214292 3.507998 30 C 10.792309 9.567181 8.752184 2.829924 4.828909 31 C 14.406518 13.246623 12.391557 6.454446 1.162050 32 H 2.151231 2.099171 3.122429 8.955267 16.433989 33 H 2.151099 3.232173 2.132615 6.573989 13.991217 34 H 4.291994 4.220807 3.696810 5.770748 13.118140 35 H 6.711785 5.591360 6.048741 7.763079 14.319427 36 H 6.271076 4.752660 4.175271 2.554825 9.726328 37 H 9.155220 8.850613 7.639336 3.340613 7.706689 38 H 11.112735 10.540608 9.409527 4.073008 5.627612 39 H 13.384538 12.610541 11.561288 5.818397 3.488867 40 H 12.663830 11.238467 10.557787 4.853405 3.490798 41 H 10.203331 8.824278 8.115004 2.468967 5.647608 42 H 4.204853 2.496857 2.051497 4.771783 11.977936 43 H 3.976944 3.229459 2.076828 4.558870 11.818901 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317362 3.257512 1.548346 0.000000 15 C 4.177893 3.769867 2.560142 1.561567 0.000000 16 C 4.344741 3.973164 3.596005 2.563570 1.398167 17 C 4.845690 4.977290 4.736177 3.831991 2.395750 18 C 5.237586 5.728987 5.113323 4.359612 2.798073 19 C 5.075627 5.575958 4.447022 3.867067 2.435270 20 C 4.529586 4.650719 3.164234 2.587572 1.395662 21 C 5.668719 4.637635 2.492366 1.477787 2.424128 22 C 6.825068 5.510220 3.564096 2.565697 3.609120 23 C 8.803745 7.155584 5.615336 4.720237 5.829922 24 C 9.012405 7.591645 5.669808 4.785901 5.750671 25 C 10.377498 9.017241 6.990710 6.156732 7.027674 26 C 11.481358 9.980419 8.107623 7.287128 8.231570 27 C 12.749046 11.304281 9.344457 8.548166 9.429187 28 C 13.017465 11.747247 9.604995 8.834261 9.585795 29 C 12.061739 10.948360 8.689269 7.934575 8.580559 30 C 10.717785 9.578394 7.347665 6.561146 7.249820 31 C 14.391944 13.155544 10.978052 10.229298 10.940303 32 H 1.081787 3.132148 4.452946 5.275241 4.931292 33 H 3.148279 1.080315 2.845310 3.366103 4.164414 34 H 4.495552 3.750871 3.838005 2.795638 2.181881 35 H 6.026135 6.686837 6.188928 5.445016 3.883761 36 H 5.947974 5.246297 2.895053 2.195119 2.667063 37 H 9.627055 7.870246 6.525526 5.665561 6.792369 38 H 11.451147 9.812799 8.150144 7.331388 8.366520 39 H 13.614303 12.086467 10.224080 9.433937 10.358431 40 H 12.455958 11.492151 9.143858 8.431387 8.956571 41 H 10.017136 9.040441 6.715088 5.953644 6.519448 42 H 3.744333 3.331859 1.087827 2.177487 2.830781 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541368 4.670016 4.969597 4.268682 2.993035 22 C 4.481452 5.647084 6.067349 5.479533 4.284592 23 C 6.415114 7.602546 8.202263 7.777995 6.647904 24 C 6.527346 7.605154 7.972852 7.379792 6.293838 25 C 7.833016 8.820692 9.069344 8.415755 7.410299 26 C 8.945478 9.968878 10.312508 9.731059 8.717360 27 C 10.172258 11.132112 11.385223 10.759598 9.804024 28 C 10.416542 11.275373 11.357610 10.635996 9.763142 29 C 9.485404 10.280704 10.247309 9.451898 8.621110 30 C 8.160713 9.013749 9.047711 8.270399 7.369638 31 C 11.776414 12.586916 12.608343 11.867106 11.047784 32 H 5.000567 5.242015 5.486615 5.394497 5.087170 33 H 4.300769 5.449147 6.348511 6.247005 5.236289 34 H 1.083692 2.130000 3.399084 3.891889 3.398427 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942034 4.849402 4.837372 3.896539 2.686669 37 H 7.272499 8.466167 9.145145 8.792216 7.676626 38 H 8.983689 10.075509 10.557754 10.066826 9.009453 39 H 11.049055 12.032646 12.346943 11.765467 10.798820 40 H 9.907610 10.605632 10.431884 9.570213 8.831499 41 H 7.504000 8.289238 8.208427 7.354861 6.493243 42 H 4.066164 5.018124 5.097427 4.181102 2.926800 43 H 4.459000 5.692747 6.155123 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524176 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019876 4.726650 3.019099 2.506587 1.400873 27 C 7.218998 5.984499 4.403886 3.775190 2.420118 28 C 7.413966 6.329535 5.216953 4.262233 2.791924 29 C 6.472038 5.549028 4.971951 3.755124 2.420680 30 C 5.105838 4.165287 3.797464 2.476986 1.401704 31 C 8.794153 7.743634 6.621200 5.691853 4.221568 32 H 6.597226 7.805573 9.842316 10.005829 11.351619 33 H 4.647159 5.271565 6.603289 7.213139 8.658110 34 H 3.873558 4.588292 6.223323 6.566657 7.935333 35 H 6.005836 7.061402 9.143241 8.881415 9.916250 36 H 1.085375 2.089661 4.455311 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943646 38 H 6.202560 4.841421 2.712797 2.746678 2.167458 39 H 8.153576 6.872705 5.057051 4.651567 3.403768 40 H 6.954630 6.192110 5.917926 4.623381 3.405000 41 H 4.477432 3.778540 4.072692 2.667574 2.149547 42 H 2.693318 3.888087 6.087818 5.899815 7.096061 43 H 2.770720 3.486277 5.205703 5.384661 6.699886 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418012 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487130 13.738623 13.958710 12.959216 11.629325 33 H 9.507014 10.858719 11.417702 10.729377 9.360743 34 H 8.931391 10.213073 10.598270 9.781504 8.437787 35 H 11.154229 12.180925 12.101100 10.975338 9.830805 36 H 6.252446 7.325326 7.314281 6.223407 4.923609 37 H 2.884834 4.218144 5.266990 5.308241 4.319976 38 H 1.084423 2.128841 3.384369 3.876482 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300053 9.451106 9.560146 8.541028 7.253100 43 H 7.708979 8.959714 9.316924 8.507561 7.182060 31 32 33 34 35 31 C 0.000000 32 H 15.319406 0.000000 33 H 12.836405 4.164470 0.000000 34 H 11.984557 5.223730 3.852481 0.000000 35 H 13.308216 6.126488 7.329378 4.260448 0.000000 36 H 8.632010 6.781994 5.425805 4.510809 5.821528 37 H 6.598426 10.681208 7.211794 6.970714 10.070330 38 H 4.576424 12.486626 9.235781 8.839518 11.427194 39 H 2.672291 14.623049 11.574825 11.020914 13.143107 40 H 2.674147 13.303364 11.360105 10.304229 11.102501 41 H 4.593617 10.882876 8.934937 7.896145 8.979062 42 H 10.883989 4.586868 3.829267 4.541595 6.136189 43 H 10.691786 5.131900 2.758222 4.519612 7.238243 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607664 2.210945 0.000000 39 H 8.326286 4.658933 2.450557 0.000000 40 H 6.548038 6.333968 4.960918 4.306063 0.000000 41 H 4.115055 4.805250 4.303163 4.959302 2.478216 42 H 2.668474 7.061667 8.473501 10.384626 8.879128 43 H 3.314864 6.033480 7.671645 9.782031 9.039467 41 42 43 41 H 0.000000 42 H 6.513045 0.000000 43 H 6.669542 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167514 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6476201439 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= -0.000043 0.000024 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1162 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2011 759. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000169 0.000000100 0.000000186 2 9 -0.000001528 -0.000000407 0.000000715 3 9 -0.000000494 -0.000000176 -0.000000413 4 8 -0.000000581 -0.000000164 -0.000000013 5 1 -0.000000580 -0.000000161 0.000000259 6 7 -0.000001509 -0.000000546 -0.000000751 7 7 -0.000001224 -0.000000505 -0.000000758 8 7 -0.000000976 -0.000000331 -0.000000718 9 7 0.000000545 0.000000175 -0.000000036 10 7 0.000002573 0.000000832 0.000000498 11 6 -0.000001535 -0.000000528 -0.000000831 12 6 -0.000001169 -0.000000362 -0.000000577 13 6 -0.000000568 -0.000000240 -0.000000665 14 6 -0.000000511 -0.000000144 -0.000000125 15 6 -0.000000763 -0.000000283 0.000000008 16 6 -0.000001028 -0.000000282 0.000000289 17 6 -0.000001271 -0.000000329 0.000000449 18 6 -0.000001258 -0.000000414 0.000000314 19 6 -0.000001012 -0.000000178 -0.000000003 20 6 -0.000000769 -0.000000326 -0.000000127 21 6 -0.000000141 -0.000000076 -0.000000096 22 6 0.000000185 0.000000087 0.000000026 23 6 0.000000646 0.000000160 0.000000241 24 6 0.000000782 0.000000287 0.000000185 25 6 0.000001153 0.000000396 0.000000281 26 6 0.000001410 0.000000436 0.000000499 27 6 0.000001779 0.000000722 0.000000503 28 6 0.000001887 0.000000604 0.000000421 29 6 0.000001602 0.000000451 0.000000356 30 6 0.000001249 0.000000478 0.000000219 31 6 0.000002305 0.000000688 0.000000323 32 1 -0.000001790 -0.000000631 -0.000000927 33 1 -0.000001024 -0.000000373 -0.000000522 34 1 -0.000001074 -0.000000288 0.000000390 35 1 -0.000001407 -0.000000386 0.000000485 36 1 -0.000000052 -0.000000066 -0.000000236 37 1 0.000000769 0.000000249 0.000000432 38 1 0.000001379 0.000000441 0.000000450 39 1 0.000002022 0.000000673 0.000000541 40 1 0.000001695 0.000000523 0.000000184 41 1 0.000001043 0.000000326 0.000000078 42 1 -0.000000518 -0.000000246 -0.000000789 43 1 -0.000000412 -0.000000186 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002573 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000023 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= 1.59D-11 DEPred=-1.40D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-3.48499541D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65760 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 -0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 -0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 0.00000 0.00000 -0.00000 -0.00000 2.25318 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95706 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93411 -0.00000 0.00000 -0.00000 -0.00000 1.93411 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 -0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07060 -0.00000 0.00000 0.00000 0.00000 2.07060 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 -0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 -0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 -0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 -0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00000 -0.00000 3.13751 D5 -2.86446 0.00000 0.00000 -0.00000 -0.00000 -2.86446 D6 -0.76025 -0.00000 0.00000 -0.00000 -0.00000 -0.76025 D7 1.31340 0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 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0.00000 0.00911 D27 -3.08017 0.00000 0.00000 0.00000 0.00000 -3.08017 D28 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D29 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D30 1.14861 -0.00000 0.00000 -0.00000 -0.00000 1.14861 D31 -0.97064 0.00000 0.00000 0.00000 0.00000 -0.97064 D32 -3.01504 0.00000 0.00000 -0.00000 -0.00000 -3.01505 D33 -3.04476 -0.00000 0.00000 -0.00000 -0.00000 -3.04476 D34 1.11917 0.00000 0.00000 0.00000 0.00000 1.11917 D35 -0.92523 0.00000 0.00000 -0.00000 -0.00000 -0.92523 D36 -0.95396 -0.00000 0.00000 -0.00000 -0.00000 -0.95396 D37 -3.07321 0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16557 0.00000 0.00000 -0.00000 -0.00000 1.16557 D39 -0.04179 -0.00000 0.00000 -0.00000 -0.00000 -0.04179 D40 -3.12766 0.00000 0.00000 -0.00000 -0.00000 -3.12766 D41 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 D42 -1.08076 -0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17968 -0.00000 0.00000 -0.00000 -0.00000 -2.17968 D44 1.01763 -0.00000 0.00000 -0.00000 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0.00000 0.00002 0.00002 0.05901 D82 -3.08179 0.00000 0.00000 0.00002 0.00002 -3.08177 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13516 D87 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00151 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13673 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00360 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.031135D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200621 5.357295 7.722660 2 9 0 -0.349931 7.417931 1.469632 3 9 0 2.952297 10.149494 4.814111 4 8 0 2.729760 5.925646 5.047762 5 1 0 1.785150 5.732428 4.980050 6 7 0 5.158141 6.088293 1.631972 7 7 0 4.906012 8.150126 2.525581 8 7 0 4.745847 7.199230 3.471105 9 7 0 1.882683 7.727843 8.746253 10 7 0 -0.105245 9.146654 15.942540 11 6 0 5.151693 7.433675 1.444583 12 6 0 4.894499 5.980080 2.920970 13 6 0 4.414081 7.549009 4.828420 14 6 0 2.914229 7.317102 5.135082 15 6 0 2.014236 8.094524 4.123095 16 6 0 1.193723 7.391101 3.236063 17 6 0 0.433821 8.105566 2.322600 18 6 0 0.417211 9.501089 2.306421 19 6 0 1.256583 10.199052 3.160043 20 6 0 2.045114 9.486316 4.023923 21 6 0 2.562543 7.842267 6.470886 22 6 0 2.206064 7.121806 7.593366 23 6 0 1.769423 5.504772 9.340496 24 6 0 1.643087 6.851459 9.725531 25 6 0 1.270721 7.321067 11.068396 26 6 0 1.070056 6.427764 12.128673 27 6 0 0.716098 6.893108 13.384905 28 6 0 0.558531 8.268836 13.596114 29 6 0 0.758896 9.171489 12.542732 30 6 0 1.112103 8.695799 11.291395 31 6 0 0.192519 8.752927 14.890554 32 1 0 5.339620 7.900395 0.486919 33 1 0 4.803708 5.067502 3.491970 34 1 0 1.168354 6.308353 3.198607 35 1 0 -0.298606 9.996186 1.649627 36 1 0 2.576527 8.920319 6.595972 37 1 0 1.619113 4.621714 9.947164 38 1 0 1.191526 5.359514 11.987042 39 1 0 0.562468 6.197423 14.202313 40 1 0 0.636524 10.235978 12.710077 41 1 0 1.268482 9.385574 10.469765 42 1 0 4.668006 8.597195 4.970529 43 1 0 4.998718 6.932097 5.515098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060588 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799152 4.441005 4.571679 0.966543 0.000000 6 N 6.810122 5.668611 5.611160 4.194175 4.765851 7 N 6.490661 5.410737 3.612735 4.005719 4.648598 8 N 5.286457 5.479113 3.704666 2.858754 3.632376 9 N 2.601600 7.617731 4.740275 4.200511 4.263272 10 N 9.340379 14.577840 11.584307 11.709327 11.636440 11 C 7.241163 5.501704 4.854559 4.595956 5.169854 12 C 5.540854 5.628307 4.973947 3.035177 3.737538 13 C 4.252016 5.830476 2.983209 2.349544 3.199099 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525929 3.617725 2.362279 2.463943 2.523164 16 C 5.027898 2.346032 3.632018 2.790917 2.478401 17 C 6.311515 1.347095 4.089987 4.177307 3.810501 18 C 7.048916 2.372398 3.624307 5.064249 4.818958 19 C 6.719471 3.629464 2.369356 4.898544 4.852066 20 C 5.545598 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803026 2.867073 2.393048 2.697843 22 C 1.769250 6.642358 4.177082 2.860972 2.989476 23 C 1.680796 8.372714 6.592480 4.418931 4.366414 24 C 2.560246 8.511926 6.059134 4.890758 4.877705 25 C 3.989369 9.735100 7.067091 6.350121 6.313190 26 C 4.673011 10.798702 8.420031 7.290134 7.217872 27 C 6.051739 11.974372 9.437327 8.631267 8.551704 28 C 6.758031 12.190197 9.294652 9.125738 9.065016 29 C 6.313457 11.265790 8.093150 8.402047 8.371052 30 C 5.006630 10.011869 6.888741 7.019510 7.004830 31 C 8.181778 13.498060 10.540468 10.550435 10.482270 32 H 8.287136 5.793918 5.429765 5.613581 6.125566 33 H 4.975820 6.014513 5.567982 2.730964 3.430481 34 H 4.736786 2.554546 4.532844 2.450271 1.971209 35 H 8.040347 2.585040 4.539365 6.106358 5.797706 36 H 3.755778 6.091033 2.197067 3.374685 3.660619 37 H 2.414052 9.141363 7.660415 5.190175 5.092492 38 H 4.382149 10.827238 8.803133 7.130237 7.041974 39 H 6.736116 12.823544 10.462718 9.411526 9.314575 40 H 7.149984 11.630223 8.229007 9.037238 9.019680 41 H 4.964121 9.353784 5.950229 6.595798 6.614333 42 H 4.915197 6.231103 2.318999 3.301506 4.064215 43 H 3.896495 6.723829 3.876966 2.525770 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001859 6.929330 6.025308 0.000000 10 N 15.551500 14.356900 13.522657 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005458 15.516458 12 C 1.320126 2.205802 1.345761 6.786725 14.303353 13 C 3.592297 2.430310 1.440389 4.667909 12.103736 14 C 4.337844 3.386831 2.477406 3.778010 11.369505 15 C 4.484952 3.304166 2.947599 4.639543 12.053981 16 C 4.470685 3.855126 3.565059 5.563296 12.892783 17 C 5.183200 4.477017 4.553469 6.595847 13.670304 18 C 5.880346 4.692810 5.039061 6.838380 13.650726 19 C 5.869880 4.233081 4.612012 6.140409 12.897843 20 C 5.192198 3.495021 3.581945 5.041728 12.115810 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732097 5.833491 4.842472 1.342015 8.896677 23 C 8.440690 7.954820 6.795590 2.303909 7.769470 24 C 8.856846 8.010774 6.990416 1.335829 6.853889 25 C 10.279974 9.321072 8.355249 2.435633 5.383617 26 C 11.269801 10.483343 9.437166 3.713668 4.829004 27 C 12.590112 11.707280 10.705888 4.855388 3.506361 28 C 13.001995 11.894175 11.008791 5.056402 2.591694 29 C 12.161585 10.889678 10.103466 4.214293 3.507998 30 C 10.792310 9.567184 8.752186 2.829925 4.828909 31 C 14.406515 13.246621 12.391553 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955266 16.433987 33 H 2.151099 3.232173 2.132615 6.573987 13.991212 34 H 4.291990 4.220804 3.696806 5.770754 13.118149 35 H 6.711783 5.591358 6.048740 7.763086 14.319443 36 H 6.271076 4.752661 4.175272 2.554824 9.726328 37 H 9.155217 8.850610 7.639333 3.340613 7.706687 38 H 11.112723 10.540596 9.409513 4.073007 5.627612 39 H 13.384528 12.610531 11.561276 5.818396 3.488867 40 H 12.663835 11.238473 10.557792 4.853406 3.490798 41 H 10.203337 8.824286 8.115012 2.468969 5.647608 42 H 4.204853 2.496857 2.051497 4.771781 11.977932 43 H 3.976944 3.229459 2.076828 4.558865 11.818894 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177893 3.769866 2.560141 1.561567 0.000000 16 C 4.344738 3.973161 3.596004 2.563570 1.398167 17 C 4.845686 4.977287 4.736176 3.831991 2.395750 18 C 5.237584 5.728986 5.113322 4.359612 2.798074 19 C 5.075628 5.575958 4.447022 3.867067 2.435271 20 C 4.529588 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424128 22 C 6.825067 5.510218 3.564094 2.565697 3.609122 23 C 8.803742 7.155580 5.615332 4.720236 5.829925 24 C 9.012403 7.591642 5.669804 4.785901 5.750674 25 C 10.377495 9.017237 6.990706 6.156732 7.027678 26 C 11.481351 9.980410 8.107613 7.287127 8.231577 27 C 12.749040 11.304273 9.344448 8.548166 9.429194 28 C 13.017463 11.747243 9.604992 8.834261 9.585799 29 C 12.061741 10.948361 8.689271 7.934576 8.580561 30 C 10.717787 9.578395 7.347668 6.561147 7.249821 31 C 14.391942 13.155540 10.978048 10.229298 10.940307 32 H 1.081787 3.132148 4.452946 5.275241 4.931292 33 H 3.148279 1.080315 2.845310 3.366103 4.164413 34 H 4.495547 3.750867 3.838003 2.795638 2.181880 35 H 6.026132 6.686835 6.188927 5.445016 3.883761 36 H 5.947975 5.246297 2.895053 2.195119 2.667064 37 H 9.627053 7.870242 6.525522 5.665560 6.792372 38 H 11.451136 9.812786 8.150129 7.331385 8.366528 39 H 13.614294 12.086456 10.224068 9.433936 10.358439 40 H 12.455963 11.492155 9.143864 8.431389 8.956572 41 H 10.017143 9.040447 6.715097 5.953646 6.519446 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541370 4.670017 4.969598 4.268683 2.993035 22 C 4.481456 5.647088 6.067353 5.479536 4.284593 23 C 6.415121 7.602554 8.202270 7.777999 6.647906 24 C 6.527353 7.605162 7.972860 7.379797 6.293841 25 C 7.833024 8.820702 9.069353 8.415762 7.410303 26 C 8.945492 9.968896 10.312525 9.731071 8.717365 27 C 10.172272 11.132130 11.385240 10.759610 9.804030 28 C 10.416551 11.275385 11.357622 10.636004 9.763146 29 C 9.485407 10.280708 10.247314 9.451901 8.621113 30 C 8.160715 9.013752 9.047713 8.270401 7.369639 31 C 11.776423 12.586928 12.608355 11.867114 11.047789 32 H 5.000564 5.242012 5.486613 5.394498 5.087171 33 H 4.300767 5.449145 6.348510 6.247005 5.236290 34 H 1.083692 2.130000 3.399084 3.891890 3.398427 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942035 4.849404 4.837374 3.896540 2.686669 37 H 7.272505 8.466175 9.145152 8.792220 7.676628 38 H 8.983706 10.075532 10.557775 10.066840 9.009460 39 H 11.049072 12.032669 12.346965 11.765482 10.798828 40 H 9.907610 10.605631 10.431884 9.570213 8.831500 41 H 7.503996 8.289232 8.208422 7.354857 6.493242 42 H 4.066163 5.018122 5.097426 4.181102 2.926800 43 H 4.458999 5.692746 6.155122 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524176 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019099 2.506586 1.400873 27 C 7.218997 5.984499 4.403886 3.775190 2.420118 28 C 7.413966 6.329535 5.216952 4.262233 2.791924 29 C 6.472039 5.549029 4.971951 3.755124 2.420680 30 C 5.105840 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805573 9.842314 10.005827 11.351617 33 H 4.647158 5.271563 6.603284 7.213135 8.658106 34 H 3.873560 4.588296 6.223330 6.566664 7.935342 35 H 6.005837 7.061407 9.143250 8.881425 9.916262 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202558 4.841420 2.712797 2.746678 2.167458 39 H 8.153574 6.872705 5.057051 4.651567 3.403768 40 H 6.954632 6.192111 5.917925 4.623381 3.405000 41 H 4.477435 3.778541 4.072691 2.667574 2.149547 42 H 2.693318 3.888085 6.087814 5.899811 7.096057 43 H 2.770719 3.486273 5.205696 5.384655 6.699879 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487124 13.738618 13.958709 12.959218 11.629328 33 H 9.507004 10.858709 11.417697 10.729376 9.360744 34 H 8.931406 10.213087 10.598279 9.781507 8.437789 35 H 11.154250 12.180947 12.101114 10.975344 9.830809 36 H 6.252445 7.325325 7.314282 6.223410 4.923611 37 H 2.884833 4.218143 5.266989 5.308239 4.319975 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158886 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300042 9.451096 9.560142 8.541031 7.253104 43 H 7.708963 8.959700 9.316917 8.507562 7.182063 31 32 33 34 35 31 C 0.000000 32 H 15.319405 0.000000 33 H 12.836399 4.164470 0.000000 34 H 11.984566 5.223726 3.852477 0.000000 35 H 13.308232 6.126485 7.329376 4.260448 0.000000 36 H 8.632010 6.781995 5.425805 4.510810 5.821530 37 H 6.598424 10.681206 7.211790 6.970721 10.070338 38 H 4.576424 12.486616 9.235766 8.839537 11.427220 39 H 2.672291 14.623041 11.574813 11.020932 13.143134 40 H 2.674147 13.303369 11.360108 10.304229 11.102501 41 H 4.593617 10.882882 8.934942 7.896141 8.979056 42 H 10.883985 4.586868 3.829267 4.541594 6.136188 43 H 10.691779 5.131900 2.758222 4.519610 7.238242 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607662 2.210946 0.000000 39 H 8.326285 4.658932 2.450558 0.000000 40 H 6.548041 6.333966 4.960918 4.306063 0.000000 41 H 4.115060 4.805249 4.303163 4.959302 2.478216 42 H 2.668475 7.061664 8.473484 10.384612 8.879136 43 H 3.314864 6.033474 7.671622 9.782012 9.039474 41 42 43 41 H 0.000000 42 H 6.513056 0.000000 43 H 6.669553 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167517 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475647566 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= -0.000021 0.000012 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2408 2264. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 4.11D-15 for 2506 1725. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000185 0.000000071 0.000000135 2 9 -0.000001534 -0.000000401 0.000000725 3 9 -0.000000533 -0.000000199 -0.000000444 4 8 -0.000000564 -0.000000176 -0.000000012 5 1 -0.000000598 -0.000000160 0.000000271 6 7 -0.000001513 -0.000000547 -0.000000713 7 7 -0.000001216 -0.000000458 -0.000000784 8 7 -0.000000980 -0.000000336 -0.000000726 9 7 0.000000517 0.000000164 0.000000063 10 7 0.000002573 0.000000832 0.000000500 11 6 -0.000001543 -0.000000534 -0.000000819 12 6 -0.000001165 -0.000000412 -0.000000599 13 6 -0.000000556 -0.000000238 -0.000000652 14 6 -0.000000512 -0.000000171 -0.000000168 15 6 -0.000000781 -0.000000207 -0.000000028 16 6 -0.000001045 -0.000000306 0.000000288 17 6 -0.000001258 -0.000000342 0.000000448 18 6 -0.000001241 -0.000000327 0.000000335 19 6 -0.000000988 -0.000000357 0.000000028 20 6 -0.000000753 -0.000000228 -0.000000138 21 6 -0.000000102 -0.000000040 -0.000000144 22 6 0.000000172 0.000000044 0.000000042 23 6 0.000000626 0.000000204 0.000000318 24 6 0.000000783 0.000000276 0.000000206 25 6 0.000001154 0.000000376 0.000000274 26 6 0.000001432 0.000000464 0.000000431 27 6 0.000001807 0.000000574 0.000000449 28 6 0.000001889 0.000000626 0.000000398 29 6 0.000001622 0.000000513 0.000000240 30 6 0.000001251 0.000000429 0.000000200 31 6 0.000002264 0.000000744 0.000000475 32 1 -0.000001794 -0.000000633 -0.000000918 33 1 -0.000001020 -0.000000362 -0.000000538 34 1 -0.000001068 -0.000000291 0.000000385 35 1 -0.000001405 -0.000000386 0.000000486 36 1 -0.000000056 -0.000000040 -0.000000229 37 1 0.000000771 0.000000270 0.000000412 38 1 0.000001366 0.000000465 0.000000462 39 1 0.000002013 0.000000660 0.000000571 40 1 0.000001692 0.000000542 0.000000197 41 1 0.000001043 0.000000321 0.000000096 42 1 -0.000000527 -0.000000232 -0.000000786 43 1 -0.000000410 -0.000000191 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002573 RMS 0.000000790 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 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= -2.59D-11 DEPred=-1.03D-12 R= 2.51D+01 Trust test= 2.51D+01 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-8.03714628D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 -0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 -0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 -0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 -0.00000 0.00000 -0.00000 -0.00000 2.25318 A8 1.95706 0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 -0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93411 -0.00000 0.00000 -0.00000 -0.00000 1.93411 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09313 0.00000 0.00000 -0.00000 -0.00000 2.09313 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 A33 2.06349 -0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 -0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 -0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 -0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 -0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 -0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 -0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 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0.00002 0.05902 D82 -3.08177 0.00000 0.00000 0.00002 0.00002 -3.08176 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 -0.00000 0.00000 0.00000 0.00000 -3.13516 D87 3.13885 0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.822266D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200615 5.357295 7.722659 2 9 0 -0.349926 7.417939 1.469625 3 9 0 2.952299 10.149494 4.814113 4 8 0 2.729753 5.925646 5.047761 5 1 0 1.785143 5.732430 4.980048 6 7 0 5.158140 6.088289 1.631975 7 7 0 4.906014 8.150121 2.525583 8 7 0 4.745846 7.199226 3.471107 9 7 0 1.882680 7.727843 8.746253 10 7 0 -0.105241 9.146652 15.942543 11 6 0 5.151696 7.433671 1.444585 12 6 0 4.894495 5.980076 2.920972 13 6 0 4.414078 7.549006 4.828422 14 6 0 2.914226 7.317102 5.135082 15 6 0 2.014236 8.094527 4.123093 16 6 0 1.193724 7.391105 3.236059 17 6 0 0.433825 8.105572 2.322595 18 6 0 0.417218 9.501095 2.306417 19 6 0 1.256589 10.199056 3.160040 20 6 0 2.045117 9.486318 4.023922 21 6 0 2.562540 7.842267 6.470886 22 6 0 2.206060 7.121807 7.593366 23 6 0 1.769419 5.504772 9.340496 24 6 0 1.643085 6.851459 9.725531 25 6 0 1.270720 7.321067 11.068396 26 6 0 1.070074 6.427765 12.128678 27 6 0 0.716117 6.893108 13.384910 28 6 0 0.558533 8.268835 13.596115 29 6 0 0.758880 9.171487 12.542730 30 6 0 1.112085 8.695797 11.291392 31 6 0 0.192522 8.752926 14.890556 32 1 0 5.339625 7.900391 0.486922 33 1 0 4.803703 5.067498 3.491972 34 1 0 1.168353 6.308358 3.198603 35 1 0 -0.298597 9.996193 1.649621 36 1 0 2.576524 8.920319 6.595972 37 1 0 1.619107 4.621714 9.947163 38 1 0 1.191559 5.359516 11.987050 39 1 0 0.562502 6.197424 14.202322 40 1 0 0.636494 10.235975 12.710071 41 1 0 1.268450 9.385572 10.469758 42 1 0 4.668006 8.597191 4.970532 43 1 0 4.998713 6.932092 5.515100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060591 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799153 4.441006 4.571679 0.966543 0.000000 6 N 6.810120 5.668609 5.611161 4.194176 4.765851 7 N 6.490659 5.410735 3.612736 4.005719 4.648599 8 N 5.286455 5.479111 3.704667 2.858754 3.632376 9 N 2.601601 7.617736 4.740275 4.200511 4.263272 10 N 9.340379 14.577849 11.584308 11.709327 11.636440 11 C 7.241161 5.501701 4.854560 4.595956 5.169854 12 C 5.540852 5.628305 4.973948 3.035177 3.737538 13 C 4.252014 5.830475 2.983210 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525931 3.617725 2.362279 2.463943 2.523164 16 C 5.027901 2.346032 3.632018 2.790917 2.478403 17 C 6.311518 1.347095 4.089987 4.177307 3.810502 18 C 7.048919 2.372398 3.624307 5.064249 4.818958 19 C 6.719473 3.629464 2.369356 4.898543 4.852066 20 C 5.545599 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803027 2.867073 2.393048 2.697842 22 C 1.769250 6.642361 4.177082 2.860972 2.989476 23 C 1.680796 8.372720 6.592480 4.418931 4.366414 24 C 2.560246 8.511932 6.059134 4.890758 4.877706 25 C 3.989369 9.735106 7.067091 6.350120 6.313191 26 C 4.673011 10.798716 8.420030 7.290134 7.217875 27 C 6.051739 11.974386 9.437326 8.631267 8.551707 28 C 6.758031 12.190205 9.294652 9.125738 9.065017 29 C 6.313457 11.265790 8.093152 8.402046 8.371050 30 C 5.006630 10.011868 6.888742 7.019509 7.004827 31 C 8.181778 13.498068 10.540469 10.550434 10.482271 32 H 8.287135 5.793916 5.429767 5.613581 6.125567 33 H 4.975818 6.014512 5.567983 2.730964 3.430482 34 H 4.736789 2.554546 4.532844 2.450271 1.971211 35 H 8.040350 2.585040 4.539365 6.106358 5.797706 36 H 3.755778 6.091034 2.197066 3.374685 3.660618 37 H 2.414053 9.141369 7.660415 5.190175 5.092493 38 H 4.382148 10.827257 8.803131 7.130237 7.041979 39 H 6.736116 12.823562 10.462717 9.411526 9.314580 40 H 7.149984 11.630218 8.229009 9.037238 9.019676 41 H 4.964121 9.353776 5.950231 6.595798 6.614328 42 H 4.915196 6.231102 2.319000 3.301506 4.064215 43 H 3.896492 6.723828 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929329 6.025307 0.000000 10 N 15.551499 14.356899 13.522656 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005458 15.516457 12 C 1.320126 2.205802 1.345761 6.786724 14.303351 13 C 3.592297 2.430310 1.440389 4.667907 12.103735 14 C 4.337844 3.386831 2.477406 3.778010 11.369505 15 C 4.484952 3.304165 2.947599 4.639545 12.053984 16 C 4.470684 3.855125 3.565058 5.563299 12.892788 17 C 5.183198 4.477016 4.553468 6.595851 13.670311 18 C 5.880345 4.692809 5.039060 6.838384 13.650733 19 C 5.869880 4.233081 4.612012 6.140412 12.897848 20 C 5.192199 3.495021 3.581945 5.041729 12.115813 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440688 7.954818 6.795588 2.303909 7.769470 24 C 8.856844 8.010773 6.990414 1.335829 6.853888 25 C 10.279972 9.321070 8.355247 2.435633 5.383617 26 C 11.269796 10.483338 9.437160 3.713668 4.829004 27 C 12.590107 11.707276 10.705883 4.855388 3.506361 28 C 13.001993 11.894174 11.008790 5.056402 2.591694 29 C 12.161586 10.889680 10.103467 4.214293 3.507998 30 C 10.792312 9.567187 8.752188 2.829926 4.828909 31 C 14.406513 13.246620 12.391552 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955266 16.433987 33 H 2.151099 3.232173 2.132615 6.573985 13.991209 34 H 4.291987 4.220801 3.696805 5.770757 13.118154 35 H 6.711781 5.591357 6.048739 7.763090 14.319452 36 H 6.271077 4.752662 4.175272 2.554824 9.726329 37 H 9.155215 8.850608 7.639331 3.340613 7.706686 38 H 11.112715 10.540588 9.409504 4.073007 5.627612 39 H 13.384522 12.610525 11.561269 5.818396 3.488867 40 H 12.663838 11.238478 10.557797 4.853406 3.490798 41 H 10.203342 8.824292 8.115018 2.468970 5.647608 42 H 4.204853 2.496857 2.051497 4.771779 11.977930 43 H 3.976944 3.229459 2.076828 4.558863 11.818890 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769866 2.560141 1.561567 0.000000 16 C 4.344736 3.973160 3.596003 2.563570 1.398167 17 C 4.845684 4.977286 4.736175 3.831991 2.395750 18 C 5.237583 5.728985 5.113322 4.359612 2.798074 19 C 5.075628 5.575958 4.447022 3.867067 2.435271 20 C 4.529588 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424129 22 C 6.825066 5.510217 3.564093 2.565697 3.609124 23 C 8.803740 7.155578 5.615329 4.720236 5.829927 24 C 9.012401 7.591640 5.669802 4.785901 5.750676 25 C 10.377494 9.017235 6.990703 6.156732 7.027680 26 C 11.481347 9.980404 8.107607 7.287126 8.231581 27 C 12.749036 11.304268 9.344443 8.548165 9.429198 28 C 13.017462 11.747241 9.604990 8.834261 9.585802 29 C 12.061743 10.948362 8.689273 7.934577 8.580562 30 C 10.717789 9.578397 7.347671 6.561148 7.249821 31 C 14.391941 13.155538 10.978046 10.229298 10.940310 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164413 34 H 4.495545 3.750865 3.838002 2.795638 2.181880 35 H 6.026131 6.686834 6.188927 5.445016 3.883761 36 H 5.947975 5.246298 2.895054 2.195119 2.667064 37 H 9.627051 7.870240 6.525520 5.665561 6.792374 38 H 11.451129 9.812777 8.150119 7.331384 8.366534 39 H 13.614288 12.086449 10.224060 9.433935 10.358445 40 H 12.455967 11.492158 9.143869 8.431390 8.956571 41 H 10.017148 9.040452 6.715104 5.953648 6.519444 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541371 4.670018 4.969599 4.268683 2.993036 22 C 4.481458 5.647091 6.067355 5.479537 4.284594 23 C 6.415124 7.602559 8.202274 7.778002 6.647907 24 C 6.527357 7.605167 7.972865 7.379800 6.293843 25 C 7.833029 8.820707 9.069359 8.415766 7.410305 26 C 8.945501 9.968907 10.312536 9.731078 8.717370 27 C 10.172280 11.132141 11.385251 10.759617 9.804034 28 C 10.416556 11.275392 11.357628 10.636009 9.763149 29 C 9.485408 10.280709 10.247315 9.451903 8.621114 30 C 8.160715 9.013751 9.047713 8.270402 7.369640 31 C 11.776428 12.586935 12.608362 11.867120 11.047792 32 H 5.000562 5.242010 5.486611 5.394498 5.087171 33 H 4.300766 5.449144 6.348509 6.247005 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849404 4.837374 3.896540 2.686669 37 H 7.272509 8.466180 9.145157 8.792223 7.676630 38 H 8.983718 10.075548 10.557790 10.066850 9.009465 39 H 11.049083 12.032684 12.346979 11.765491 10.798833 40 H 9.907607 10.605628 10.431881 9.570212 8.831500 41 H 7.503991 8.289226 8.208416 7.354854 6.493240 42 H 4.066162 5.018122 5.097426 4.181102 2.926800 43 H 4.458998 5.692745 6.155122 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726650 3.019099 2.506586 1.400873 27 C 7.218997 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216952 4.262233 2.791924 29 C 6.472040 5.549029 4.971950 3.755124 2.420680 30 C 5.105841 4.165288 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842313 10.005826 11.351616 33 H 4.647158 5.271562 6.603281 7.213133 8.658103 34 H 3.873561 4.588298 6.223334 6.566668 7.935346 35 H 6.005839 7.061410 9.143255 8.881430 9.916269 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202556 4.841419 2.712797 2.746678 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954633 6.192112 5.917925 4.623381 3.405000 41 H 4.477437 3.778542 4.072690 2.667574 2.149547 42 H 2.693317 3.888084 6.087811 5.899809 7.096055 43 H 2.770719 3.486271 5.205692 5.384651 6.699875 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487120 13.738615 13.958708 12.959221 11.629330 33 H 9.506998 10.858704 11.417694 10.729377 9.360745 34 H 8.931415 10.213095 10.598284 9.781508 8.437788 35 H 11.154263 12.180960 12.101122 10.975346 9.830809 36 H 6.252444 7.325325 7.314283 6.223411 4.923612 37 H 2.884833 4.218143 5.266987 5.308238 4.319974 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300035 9.451089 9.560140 8.541034 7.253107 43 H 7.708953 8.959691 9.316914 8.507564 7.182066 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836397 4.164470 0.000000 34 H 11.984571 5.223724 3.852475 0.000000 35 H 13.308241 6.126484 7.329376 4.260448 0.000000 36 H 8.632011 6.781995 5.425806 4.510810 5.821530 37 H 6.598423 10.681204 7.211787 6.970726 10.070344 38 H 4.576424 12.486609 9.235757 8.839550 11.427238 39 H 2.672291 14.623036 11.574805 11.020943 13.143152 40 H 2.674147 13.303374 11.360111 10.304226 11.102497 41 H 4.593617 10.882887 8.934947 7.896137 8.979049 42 H 10.883983 4.586868 3.829267 4.541593 6.136187 43 H 10.691776 5.131900 2.758222 4.519609 7.238242 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607660 2.210946 0.000000 39 H 8.326284 4.658932 2.450558 0.000000 40 H 6.548044 6.333964 4.960918 4.306063 0.000000 41 H 4.115063 4.805247 4.303163 4.959302 2.478216 42 H 2.668476 7.061661 8.473473 10.384603 8.879142 43 H 3.314865 6.033470 7.671606 9.782000 9.039480 41 42 43 41 H 0.000000 42 H 6.513065 0.000000 43 H 6.669562 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167519 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475108504 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000014 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1531. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1974 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1531. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2988 859. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 2 cycles NFock= 2 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 0.000000187 0.000000070 0.000000131 2 9 -0.000001536 -0.000000402 0.000000728 3 9 -0.000000553 -0.000000228 -0.000000468 4 8 -0.000000559 -0.000000177 -0.000000019 5 1 -0.000000596 -0.000000153 0.000000274 6 7 -0.000001517 -0.000000554 -0.000000715 7 7 -0.000001219 -0.000000442 -0.000000801 8 7 -0.000000973 -0.000000347 -0.000000710 9 7 0.000000514 0.000000180 0.000000077 10 7 0.000002567 0.000000839 0.000000520 11 6 -0.000001543 -0.000000539 -0.000000811 12 6 -0.000001161 -0.000000410 -0.000000620 13 6 -0.000000557 -0.000000240 -0.000000634 14 6 -0.000000503 -0.000000208 -0.000000191 15 6 -0.000000774 -0.000000158 -0.000000015 16 6 -0.000001057 -0.000000327 0.000000279 17 6 -0.000001262 -0.000000328 0.000000435 18 6 -0.000001215 -0.000000270 0.000000361 19 6 -0.000000971 -0.000000488 0.000000050 20 6 -0.000000762 -0.000000138 -0.000000152 21 6 -0.000000109 -0.000000024 -0.000000133 22 6 0.000000175 0.000000032 0.000000022 23 6 0.000000621 0.000000214 0.000000326 24 6 0.000000775 0.000000261 0.000000215 25 6 0.000001155 0.000000373 0.000000275 26 6 0.000001429 0.000000482 0.000000421 27 6 0.000001794 0.000000593 0.000000456 28 6 0.000001883 0.000000637 0.000000414 29 6 0.000001625 0.000000504 0.000000266 30 6 0.000001254 0.000000416 0.000000216 31 6 0.000002288 0.000000713 0.000000397 32 1 -0.000001795 -0.000000634 -0.000000919 33 1 -0.000001019 -0.000000359 -0.000000535 34 1 -0.000001067 -0.000000303 0.000000387 35 1 -0.000001412 -0.000000393 0.000000486 36 1 -0.000000055 -0.000000031 -0.000000228 37 1 0.000000775 0.000000263 0.000000413 38 1 0.000001347 0.000000461 0.000000463 39 1 0.000001994 0.000000664 0.000000563 40 1 0.000001711 0.000000533 0.000000202 41 1 0.000001061 0.000000328 0.000000101 42 1 -0.000000527 -0.000000224 -0.000000787 43 1 -0.000000413 -0.000000190 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002567 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000022 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 Trust test= 0.00D+00 RLast= 3.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.00738490D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 -0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 -0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 -0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93411 0.00000 0.00000 0.00000 0.00000 1.93411 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07060 0.00000 0.00000 -0.00000 -0.00000 2.07060 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 -0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15435 A43 2.22801 -0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09876 A51 2.23395 0.00000 0.00000 0.00000 0.00000 2.23396 A52 1.99480 -0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 -0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00213 D9 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D11 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13806 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10797 0.00000 0.00000 0.00000 0.00000 -3.10797 D14 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D15 -3.13258 -0.00000 0.00000 -0.00000 -0.00000 -3.13258 D16 0.00642 -0.00000 0.00000 -0.00000 -0.00000 0.00642 D17 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 D18 3.10576 -0.00000 0.00000 -0.00000 -0.00000 3.10576 D19 -0.03724 -0.00000 0.00000 -0.00000 -0.00000 -0.03724 D20 1.78166 -0.00000 0.00000 0.00000 0.00000 1.78166 D21 -0.33354 0.00000 0.00000 0.00000 0.00000 -0.33354 D22 -2.41290 -0.00000 0.00000 0.00000 0.00000 -2.41290 D23 -1.31351 -0.00000 0.00000 0.00000 0.00000 -1.31351 D24 2.85448 0.00000 0.00000 0.00000 0.00000 2.85448 D25 0.77512 -0.00000 0.00000 0.00000 0.00000 0.77512 D26 0.00912 -0.00000 0.00000 -0.00000 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0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000376 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-1.454043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200654 5.357293 7.722667 2 9 0 -0.349952 7.417895 1.469664 3 9 0 2.952286 10.149493 4.814105 4 8 0 2.729787 5.925643 5.047766 5 1 0 1.785179 5.732415 4.980061 6 7 0 5.158141 6.088318 1.631956 7 7 0 4.906001 8.150147 2.525570 8 7 0 4.745851 7.199248 3.471093 9 7 0 1.882695 7.727840 8.746255 10 7 0 -0.105271 9.146665 15.942527 11 6 0 5.151681 7.433700 1.444569 12 6 0 4.894509 5.980100 2.920956 13 6 0 4.414091 7.549023 4.828412 14 6 0 2.914244 7.317101 5.135084 15 6 0 2.014236 8.094514 4.123102 16 6 0 1.193719 7.391081 3.236080 17 6 0 0.433804 8.105538 2.322622 18 6 0 0.417183 9.501061 2.306439 19 6 0 1.256558 10.199032 3.160051 20 6 0 2.045102 9.486305 4.023926 21 6 0 2.562559 7.842265 6.470889 22 6 0 2.206085 7.121803 7.593370 23 6 0 1.769448 5.504769 9.340502 24 6 0 1.643099 6.851456 9.725533 25 6 0 1.270724 7.321067 11.068395 26 6 0 1.069969 6.427760 12.128652 27 6 0 0.716003 6.893107 13.384881 28 6 0 0.558519 8.268842 13.596106 29 6 0 0.758973 9.171498 12.542745 30 6 0 1.112186 8.695805 11.291411 31 6 0 0.192499 8.752936 14.890543 32 1 0 5.339596 7.900424 0.486905 33 1 0 4.803731 5.067521 3.491954 34 1 0 1.168358 6.308333 3.198627 35 1 0 -0.298644 9.996151 1.649650 36 1 0 2.576536 8.920317 6.595973 37 1 0 1.619148 4.621710 9.947170 38 1 0 1.191369 5.359504 11.987007 39 1 0 0.562303 6.197419 14.202273 40 1 0 0.636665 10.235992 12.710102 41 1 0 1.268633 9.385583 10.469796 42 1 0 4.668007 8.597211 4.970520 43 1 0 4.998738 6.932115 5.515085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060576 0.000000 3 F 5.655959 5.436147 0.000000 4 O 2.785336 4.951204 4.236155 0.000000 5 H 2.799147 4.441004 4.571680 0.966543 0.000000 6 N 6.810131 5.668615 5.611150 4.194177 4.765852 7 N 6.490667 5.410746 3.612725 4.005721 4.648600 8 N 5.286465 5.479118 3.704659 2.858755 3.632377 9 N 2.601600 7.617713 4.740277 4.200511 4.263267 10 N 9.340382 14.577801 11.584303 11.709327 11.636433 11 C 7.241170 5.501712 4.854548 4.595958 5.169856 12 C 5.540864 5.628310 4.973940 3.035178 3.737538 13 C 4.252022 5.830479 2.983207 2.349544 3.199100 14 C 3.323499 4.909219 2.850775 1.406344 1.951934 15 C 4.525926 3.617724 2.362279 2.463944 2.523164 16 C 5.027890 2.346032 3.632018 2.790918 2.478400 17 C 6.311506 1.347095 4.089987 4.177307 3.810500 18 C 7.048908 2.372398 3.624307 5.064249 4.818958 19 C 6.719466 3.629463 2.369356 4.898543 4.852066 20 C 5.545595 4.066800 1.373748 3.767673 3.882454 21 C 2.805889 5.803022 2.867075 2.393048 2.697842 22 C 1.769250 6.642347 4.177084 2.860972 2.989473 23 C 1.680796 8.372693 6.592483 4.418932 4.366407 24 C 2.560247 8.511902 6.059137 4.890759 4.877699 25 C 3.989370 9.735071 7.067092 6.350121 6.313184 26 C 4.673013 10.798638 8.420037 7.290135 7.217852 27 C 6.051742 11.974308 9.437330 8.631268 8.551686 28 C 6.758034 12.190162 9.294650 9.125739 9.065009 29 C 6.313459 11.265787 8.093143 8.402047 8.371056 30 C 5.006631 10.011874 6.888735 7.019510 7.004836 31 C 8.181780 13.498022 10.540465 10.550435 10.482263 32 H 8.287142 5.793928 5.429753 5.613583 6.125569 33 H 4.975832 6.014512 5.567977 2.730964 3.430481 34 H 4.736777 2.554546 4.532844 2.450271 1.971207 35 H 8.040338 2.585040 4.539365 6.106359 5.797706 36 H 3.755778 6.091030 2.197070 3.374685 3.660619 37 H 2.414052 9.141341 7.660418 5.190175 5.092485 38 H 4.382152 10.827149 8.803144 7.130239 7.041944 39 H 6.736119 12.823459 10.462724 9.411527 9.314550 40 H 7.149985 11.630243 8.228995 9.037238 9.019691 41 H 4.964121 9.353823 5.950217 6.595799 6.614351 42 H 4.915202 6.231107 2.318996 3.301505 4.064215 43 H 3.896506 6.723831 3.876965 2.525769 3.471670 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001864 6.929332 6.025313 0.000000 10 N 15.551509 14.356902 13.522665 7.599435 0.000000 11 C 1.358385 1.319931 2.080016 8.005460 15.516461 12 C 1.320126 2.205803 1.345761 6.786731 14.303365 13 C 3.592297 2.430310 1.440389 4.667915 12.103745 14 C 4.337843 3.386831 2.477406 3.778009 11.369503 15 C 4.484949 3.304166 2.947599 4.639536 12.053968 16 C 4.470688 3.855132 3.565063 5.563283 12.892759 17 C 5.183200 4.477022 4.553471 6.595832 13.670272 18 C 5.880342 4.692811 5.039060 6.838367 13.650694 19 C 5.869872 4.233076 4.612008 6.140400 12.897819 20 C 5.192191 3.495015 3.581940 5.041722 12.115795 21 C 5.764429 4.599136 3.765502 2.377520 9.926264 22 C 6.732101 5.833493 4.842476 1.342015 8.896676 23 C 8.440701 7.954828 6.795601 2.303909 7.769473 24 C 8.856855 8.010780 6.990425 1.335829 6.853889 25 C 10.279983 9.321077 8.355258 2.435633 5.383617 26 C 11.269827 10.483365 9.437194 3.713670 4.829003 27 C 12.590135 11.707299 10.705913 4.855389 3.506361 28 C 13.002004 11.894178 11.008800 5.056401 2.591694 29 C 12.161578 10.889665 10.103456 4.214290 3.507998 30 C 10.792303 9.567170 8.752175 2.829922 4.828909 31 C 14.406523 13.246623 12.391561 6.454445 1.162050 32 H 2.151231 2.099171 3.122429 8.955267 16.433987 33 H 2.151099 3.232173 2.132615 6.573996 13.991228 34 H 4.291997 4.220813 3.696813 5.770741 13.118126 35 H 6.711778 5.591359 6.048739 7.763071 14.319404 36 H 6.271074 4.752657 4.175270 2.554824 9.726324 37 H 9.155228 8.850617 7.639342 3.340613 7.706694 38 H 11.112764 10.540634 9.409559 4.073012 5.627611 39 H 13.384561 12.610561 11.561312 5.818398 3.488867 40 H 12.663817 11.238446 10.557770 4.853402 3.490798 41 H 10.203315 8.824255 8.114982 2.468963 5.647608 42 H 4.204853 2.496856 2.051497 4.771786 11.977938 43 H 3.976945 3.229458 2.076828 4.558877 11.818912 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317362 3.257512 1.548346 0.000000 15 C 4.177891 3.769864 2.560142 1.561567 0.000000 16 C 4.344742 3.973162 3.596006 2.563570 1.398167 17 C 4.845689 4.977287 4.736178 3.831991 2.395749 18 C 5.237582 5.728982 5.113323 4.359613 2.798073 19 C 5.075620 5.575952 4.447021 3.867067 2.435270 20 C 4.529580 4.650713 3.164233 2.587572 1.395662 21 C 5.668718 4.637636 2.492366 1.477787 2.424127 22 C 6.825069 5.510224 3.564099 2.565697 3.609118 23 C 8.803751 7.155593 5.615342 4.720237 5.829919 24 C 9.012409 7.591653 5.669813 4.785902 5.750667 25 C 10.377501 9.017248 6.990716 6.156732 7.027668 26 C 11.481373 9.980440 8.107644 7.287131 8.231558 27 C 12.749059 11.304301 9.344476 8.548168 9.429175 28 C 13.017467 11.747254 9.605001 8.834260 9.585787 29 C 12.061730 10.948356 8.689260 7.934572 8.580558 30 C 10.717775 9.578388 7.347655 6.561143 7.249820 31 C 14.391945 13.155551 10.978057 10.229296 10.940294 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845310 3.366102 4.164411 34 H 4.495557 3.750872 3.838006 2.795638 2.181881 35 H 6.026130 6.686831 6.188928 5.445016 3.883761 36 H 5.947971 5.246296 2.895052 2.195119 2.667063 37 H 9.627061 7.870254 6.525531 5.665561 6.792366 38 H 11.451173 9.812832 8.150179 7.331394 8.366504 39 H 13.614323 12.086494 10.224107 9.433940 10.358415 40 H 12.455940 11.492138 9.143839 8.431382 8.956573 41 H 10.017116 9.040424 6.715063 5.953638 6.519456 42 H 3.744333 3.331859 1.087827 2.177487 2.830781 43 H 4.104154 2.765267 1.092661 2.153539 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385772 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541366 4.670014 4.969596 4.268681 2.993035 22 C 4.481447 5.647079 6.067345 5.479531 4.284590 23 C 6.415107 7.602538 8.202256 7.777990 6.647901 24 C 6.527337 7.605143 7.972843 7.379785 6.293835 25 C 7.833006 8.820679 9.069331 8.415746 7.410294 26 C 8.945454 9.968845 10.312477 9.731039 8.717349 27 C 10.172234 11.132080 11.385191 10.759576 9.804012 28 C 10.416530 11.275357 11.357593 10.635984 9.763134 29 C 9.485404 10.280706 10.247311 9.451897 8.621108 30 C 8.160717 9.013755 9.047717 8.270402 7.369637 31 C 11.776400 12.586898 12.608325 11.867092 11.047775 32 H 5.000569 5.242016 5.486610 5.394489 5.087163 33 H 4.300766 5.449142 6.348505 6.246999 5.236285 34 H 1.083692 2.130000 3.399084 3.891889 3.398427 35 H 3.395628 2.136302 1.090364 2.177411 3.374948 36 H 3.942033 4.849402 4.837372 3.896539 2.686669 37 H 7.272492 8.466158 9.145138 8.792211 7.676623 38 H 8.983654 10.075463 10.557711 10.066799 9.009440 39 H 11.049022 12.032603 12.346901 11.765439 10.798806 40 H 9.907619 10.605646 10.431898 9.570220 8.831499 41 H 7.504018 8.289264 8.208453 7.354877 6.493249 42 H 4.066166 5.018126 5.097428 4.181102 2.926800 43 H 4.459000 5.692747 6.155123 5.497531 4.179881 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524176 2.221747 1.406335 0.000000 25 C 4.803910 3.604220 2.556028 1.470536 0.000000 26 C 6.019879 4.726652 3.019100 2.506587 1.400873 27 C 7.219000 5.984500 4.403888 3.775191 2.420118 28 C 7.413965 6.329535 5.216955 4.262234 2.791924 29 C 6.472034 5.549026 4.971954 3.755124 2.420681 30 C 5.105835 4.165285 3.797466 2.476987 1.401704 31 C 8.794151 7.743633 6.621202 5.691854 4.221568 32 H 6.597225 7.805574 9.842321 10.005831 11.351621 33 H 4.647160 5.271570 6.603299 7.213149 8.658121 34 H 3.873556 4.588287 6.223315 6.566648 7.935323 35 H 6.005834 7.061398 9.143233 8.881405 9.916236 36 H 1.085375 2.089661 4.455311 3.865958 4.925982 37 H 4.831825 3.483581 1.081864 2.240862 2.943649 38 H 6.202566 4.841425 2.712797 2.746680 2.167458 39 H 8.153578 6.872707 5.057053 4.651568 3.403768 40 H 6.954624 6.192108 5.917928 4.623381 3.405000 41 H 4.477425 3.778536 4.072694 2.667574 2.149547 42 H 2.693317 3.888088 6.087822 5.899819 7.096066 43 H 2.770722 3.486282 5.205713 5.384672 6.699897 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418012 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487143 13.738634 13.958710 12.959206 11.629315 33 H 9.507038 10.858742 11.417713 10.729376 9.360740 34 H 8.931366 10.213048 10.598258 9.781505 8.437791 35 H 11.154192 12.180888 12.101080 10.975341 9.830813 36 H 6.252449 7.325328 7.314279 6.223401 4.923602 37 H 2.884836 4.218147 5.266995 5.308246 4.319981 38 H 1.084423 2.128841 3.384368 3.876482 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158886 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300075 9.451125 9.560149 8.541015 7.253084 43 H 7.709013 8.959745 9.316936 8.507553 7.182049 31 32 33 34 35 31 C 0.000000 32 H 15.319405 0.000000 33 H 12.836416 4.164470 0.000000 34 H 11.984544 5.223736 3.852479 0.000000 35 H 13.308195 6.126483 7.329373 4.260448 0.000000 36 H 8.632007 6.781991 5.425806 4.510807 5.821528 37 H 6.598431 10.681213 7.211805 6.970706 10.070321 38 H 4.576423 12.486649 9.235818 8.839481 11.427142 39 H 2.672291 14.623066 11.574856 11.020881 13.143056 40 H 2.674147 13.303345 11.360096 10.304240 11.102519 41 H 4.593616 10.882856 8.934923 7.896165 8.979093 42 H 10.883991 4.586867 3.829268 4.541598 6.136190 43 H 10.691798 5.131900 2.758223 4.519612 7.238243 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607672 2.210943 0.000000 39 H 8.326290 4.658935 2.450556 0.000000 40 H 6.548028 6.333974 4.960918 4.306063 0.000000 41 H 4.115044 4.805255 4.303163 4.959302 2.478216 42 H 2.668472 7.061671 8.473538 10.384655 8.879102 43 H 3.314865 6.033488 7.671698 9.782074 9.039445 41 42 43 41 H 0.000000 42 H 6.513010 0.000000 43 H 6.669509 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167512 0.0585082 0.0553867 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6478328402 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.000087 -0.000050 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= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3225 1108. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2586 1219. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000129 0.000000075 0.000000274 2 9 -0.000001511 -0.000000410 0.000000697 3 9 -0.000000461 -0.000000182 -0.000000405 4 8 -0.000000588 -0.000000207 -0.000000024 5 1 -0.000000542 -0.000000146 0.000000239 6 7 -0.000001515 -0.000000528 -0.000000749 7 7 -0.000001226 -0.000000506 -0.000000872 8 7 -0.000000948 -0.000000422 -0.000000671 9 7 0.000000560 0.000000145 -0.000000035 10 7 0.000002580 0.000000834 0.000000509 11 6 -0.000001510 -0.000000461 -0.000000858 12 6 -0.000001174 -0.000000385 -0.000000583 13 6 -0.000000681 -0.000000244 -0.000000586 14 6 -0.000000474 -0.000000066 -0.000000141 15 6 -0.000000733 -0.000000376 0.000000064 16 6 -0.000001003 -0.000000204 0.000000278 17 6 -0.000001324 -0.000000381 0.000000432 18 6 -0.000001245 -0.000000466 0.000000278 19 6 -0.000000980 -0.000000059 0.000000042 20 6 -0.000000810 -0.000000335 -0.000000119 21 6 -0.000000148 -0.000000126 -0.000000171 22 6 0.000000196 0.000000154 0.000000083 23 6 0.000000631 0.000000214 0.000000214 24 6 0.000000701 0.000000244 0.000000271 25 6 0.000001187 0.000000402 0.000000285 26 6 0.000001462 0.000000448 0.000000359 27 6 0.000001798 0.000000681 0.000000523 28 6 0.000001907 0.000000589 0.000000368 29 6 0.000001582 0.000000525 0.000000318 30 6 0.000001256 0.000000369 0.000000162 31 6 0.000002257 0.000000732 0.000000429 32 1 -0.000001786 -0.000000640 -0.000000927 33 1 -0.000001032 -0.000000358 -0.000000492 34 1 -0.000001096 -0.000000289 0.000000408 35 1 -0.000001446 -0.000000395 0.000000474 36 1 -0.000000050 -0.000000042 -0.000000241 37 1 0.000000783 0.000000273 0.000000424 38 1 0.000001411 0.000000440 0.000000445 39 1 0.000002034 0.000000669 0.000000561 40 1 0.000001674 0.000000527 0.000000190 41 1 0.000001019 0.000000331 0.000000080 42 1 -0.000000480 -0.000000236 -0.000000794 43 1 -0.000000404 -0.000000187 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002580 RMS 0.000000792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000041 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= 3.05D-11 DEPred=-1.45D-11 R=-2.10D+00 Trust test=-2.10D+00 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.49176888D-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: 0.34073 0.65927 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 -0.00000 0.00000 3.34340 R2 3.17624 -0.00000 -0.00000 0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65760 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 0.00000 2.53604 R14 2.52435 0.00000 -0.00000 0.00000 -0.00000 2.52435 R15 2.19596 0.00000 -0.00000 0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 0.00000 2.79261 R23 2.64215 -0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 -0.00000 0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 -0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 -0.00000 0.00000 2.58835 R31 2.60899 -0.00000 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.017423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200628 5.357294 7.722662 2 9 0 -0.349937 7.417924 1.469641 3 9 0 2.952296 10.149494 4.814110 4 8 0 2.729767 5.925645 5.047763 5 1 0 1.785157 5.732425 4.980052 6 7 0 5.158141 6.088298 1.631968 7 7 0 4.906010 8.150130 2.525578 8 7 0 4.745848 7.199234 3.471101 9 7 0 1.882686 7.727842 8.746254 10 7 0 -0.105252 9.146657 15.942537 11 6 0 5.151690 7.433681 1.444579 12 6 0 4.894501 5.980084 2.920966 13 6 0 4.414084 7.549012 4.828418 14 6 0 2.914233 7.317101 5.135082 15 6 0 2.014237 8.094522 4.123097 16 6 0 1.193722 7.391097 3.236068 17 6 0 0.433816 8.105561 2.322607 18 6 0 0.417204 9.501083 2.306427 19 6 0 1.256577 10.199047 3.160046 20 6 0 2.045113 9.486314 4.023924 21 6 0 2.562548 7.842266 6.470887 22 6 0 2.206069 7.121806 7.593367 23 6 0 1.769428 5.504771 9.340497 24 6 0 1.643090 6.851458 9.725531 25 6 0 1.270721 7.321067 11.068395 26 6 0 1.070037 6.427763 12.128669 27 6 0 0.716077 6.893108 13.384900 28 6 0 0.558527 8.268838 13.596112 29 6 0 0.758912 9.171491 12.542734 30 6 0 1.112120 8.695800 11.291398 31 6 0 0.192514 8.752929 14.890551 32 1 0 5.339614 7.900402 0.486915 33 1 0 4.803714 5.067506 3.491966 34 1 0 1.168354 6.308349 3.198612 35 1 0 -0.298615 9.996179 1.649635 36 1 0 2.576530 8.920318 6.595972 37 1 0 1.619119 4.621713 9.947165 38 1 0 1.191493 5.359512 11.987034 39 1 0 0.562432 6.197423 14.202304 40 1 0 0.636553 10.235981 12.710081 41 1 0 1.268514 9.385576 10.469771 42 1 0 4.668007 8.597198 4.970527 43 1 0 4.998723 6.932100 5.515094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060584 0.000000 3 F 5.655957 5.436147 0.000000 4 O 2.785336 4.951204 4.236155 0.000000 5 H 2.799151 4.441004 4.571679 0.966543 0.000000 6 N 6.810125 5.668613 5.611157 4.194176 4.765851 7 N 6.490663 5.410740 3.612732 4.005719 4.648598 8 N 5.286459 5.479115 3.704664 2.858754 3.632376 9 N 2.601600 7.617726 4.740276 4.200511 4.263270 10 N 9.340380 14.577829 11.584307 11.709327 11.636438 11 C 7.241165 5.501707 4.854556 4.595957 5.169854 12 C 5.540857 5.628309 4.973945 3.035177 3.737538 13 C 4.252018 5.830477 2.983208 2.349544 3.199099 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525928 3.617725 2.362279 2.463943 2.523164 16 C 5.027896 2.346032 3.632018 2.790918 2.478401 17 C 6.311512 1.347095 4.089987 4.177307 3.810500 18 C 7.048913 2.372398 3.624307 5.064249 4.818958 19 C 6.719469 3.629463 2.369356 4.898543 4.852065 20 C 5.545597 4.066800 1.373748 3.767673 3.882453 21 C 2.805889 5.803025 2.867074 2.393048 2.697843 22 C 1.769250 6.642355 4.177083 2.860972 2.989475 23 C 1.680796 8.372708 6.592481 4.418932 4.366412 24 C 2.560247 8.511919 6.059135 4.890758 4.877703 25 C 3.989369 9.735091 7.067091 6.350121 6.313189 26 C 4.673012 10.798686 8.420033 7.290134 7.217867 27 C 6.051740 11.974356 9.437328 8.631268 8.551700 28 C 6.758032 12.190187 9.294652 9.125738 9.065015 29 C 6.313458 11.265786 8.093149 8.402047 8.371052 30 C 5.006630 10.011867 6.888740 7.019510 7.004831 31 C 8.181779 13.498049 10.540468 10.550435 10.482268 32 H 8.287138 5.793922 5.429762 5.613581 6.125567 33 H 4.975824 6.014514 5.567981 2.730964 3.430482 34 H 4.736783 2.554546 4.532844 2.450271 1.971209 35 H 8.040343 2.585040 4.539365 6.106359 5.797705 36 H 3.755778 6.091032 2.197068 3.374685 3.660619 37 H 2.414052 9.141356 7.660416 5.190175 5.092490 38 H 4.382150 10.827217 8.803136 7.130237 7.041967 39 H 6.736117 12.823523 10.462720 9.411526 9.314570 40 H 7.149984 11.630224 8.229004 9.037238 9.019682 41 H 4.964121 9.353789 5.950227 6.595798 6.614336 42 H 4.915199 6.231104 2.318998 3.301506 4.064215 43 H 3.896499 6.723829 3.876966 2.525770 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001860 6.929331 6.025310 0.000000 10 N 15.551503 14.356901 13.522660 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005459 15.516459 12 C 1.320126 2.205802 1.345761 6.786727 14.303356 13 C 3.592297 2.430310 1.440389 4.667911 12.103739 14 C 4.337844 3.386831 2.477406 3.778009 11.369504 15 C 4.484951 3.304166 2.947599 4.639541 12.053978 16 C 4.470687 3.855128 3.565061 5.563292 12.892776 17 C 5.183201 4.477019 4.553470 6.595842 13.670295 18 C 5.880346 4.692811 5.039061 6.838376 13.650717 19 C 5.869879 4.233080 4.612011 6.140406 12.897836 20 C 5.192197 3.495020 3.581944 5.041726 12.115806 21 C 5.764429 4.599136 3.765502 2.377520 9.926265 22 C 6.732098 5.833491 4.842473 1.342015 8.896677 23 C 8.440693 7.954822 6.795594 2.303909 7.769471 24 C 8.856849 8.010776 6.990419 1.335829 6.853889 25 C 10.279976 9.321073 8.355252 2.435633 5.383617 26 C 11.269807 10.483348 9.437173 3.713669 4.829004 27 C 12.590117 11.707285 10.705894 4.855388 3.506361 28 C 13.001997 11.894176 11.008794 5.056401 2.591694 29 C 12.161584 10.889676 10.103464 4.214292 3.507998 30 C 10.792309 9.567181 8.752184 2.829925 4.828909 31 C 14.406517 13.246621 12.391556 6.454446 1.162050 32 H 2.151231 2.099172 3.122429 8.955266 16.433988 33 H 2.151099 3.232173 2.132615 6.573989 13.991216 34 H 4.291992 4.220806 3.696808 5.770750 13.118142 35 H 6.711783 5.591359 6.048740 7.763081 14.319432 36 H 6.271076 4.752660 4.175271 2.554824 9.726328 37 H 9.155220 8.850612 7.639336 3.340613 7.706689 38 H 11.112733 10.540605 9.409524 4.073008 5.627612 39 H 13.384536 12.610538 11.561285 5.818397 3.488867 40 H 12.663831 11.238468 10.557788 4.853405 3.490798 41 H 10.203333 8.824280 8.115006 2.468967 5.647608 42 H 4.204853 2.496857 2.051497 4.771782 11.977934 43 H 3.976944 3.229459 2.076828 4.558869 11.818899 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769866 2.560142 1.561567 0.000000 16 C 4.344739 3.973162 3.596005 2.563570 1.398167 17 C 4.845688 4.977288 4.736177 3.831991 2.395750 18 C 5.237584 5.728986 5.113322 4.359612 2.798073 19 C 5.075626 5.575957 4.447022 3.867067 2.435270 20 C 4.529586 4.650718 3.164234 2.587572 1.395662 21 C 5.668718 4.637635 2.492365 1.477787 2.424128 22 C 6.825067 5.510220 3.564096 2.565697 3.609121 23 C 8.803745 7.155584 5.615335 4.720237 5.829923 24 C 9.012404 7.591645 5.669807 4.785901 5.750672 25 C 10.377497 9.017240 6.990709 6.156732 7.027675 26 C 11.481356 9.980417 8.107620 7.287128 8.231572 27 C 12.749045 11.304280 9.344455 8.548166 9.429189 28 C 13.017464 11.747246 9.604994 8.834261 9.585796 29 C 12.061739 10.948361 8.689269 7.934575 8.580559 30 C 10.717785 9.578395 7.347666 6.561147 7.249820 31 C 14.391943 13.155543 10.978051 10.229298 10.940304 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164413 34 H 4.495550 3.750869 3.838004 2.795638 2.181881 35 H 6.026133 6.686835 6.188928 5.445016 3.883761 36 H 5.947974 5.246297 2.895053 2.195119 2.667063 37 H 9.627055 7.870246 6.525525 5.665561 6.792370 38 H 11.451144 9.812796 8.150141 7.331387 8.366523 39 H 13.614300 12.086465 10.224077 9.433937 10.358433 40 H 12.455958 11.492152 9.143859 8.431388 8.956571 41 H 10.017138 9.040443 6.715091 5.953645 6.519447 42 H 3.744333 3.331859 1.087827 2.177487 2.830781 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541369 4.670016 4.969597 4.268682 2.993035 22 C 4.481453 5.647085 6.067350 5.479534 4.284592 23 C 6.415116 7.602549 8.202265 7.777996 6.647904 24 C 6.527348 7.605157 7.972855 7.379793 6.293839 25 C 7.833019 8.820695 9.069347 8.415757 7.410300 26 C 8.945483 9.968883 10.312513 9.731063 8.717361 27 C 10.172262 11.132117 11.385228 10.759601 9.804025 28 C 10.416545 11.275377 11.357613 10.635998 9.763143 29 C 9.485405 10.280706 10.247311 9.451899 8.621111 30 C 8.160714 9.013750 9.047712 8.270400 7.369638 31 C 11.776416 12.586919 12.608346 11.867108 11.047785 32 H 5.000565 5.242014 5.486613 5.394496 5.087169 33 H 4.300768 5.449145 6.348509 6.247004 5.236289 34 H 1.083692 2.130000 3.399084 3.891889 3.398427 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942034 4.849403 4.837373 3.896539 2.686669 37 H 7.272501 8.466170 9.145148 8.792217 7.676626 38 H 8.983694 10.075516 10.557760 10.066830 9.009455 39 H 11.049060 12.032653 12.346949 11.765471 10.798822 40 H 9.907610 10.605632 10.431884 9.570213 8.831499 41 H 7.503999 8.289237 8.208426 7.354860 6.493242 42 H 4.066164 5.018124 5.097427 4.181102 2.926800 43 H 4.458999 5.692747 6.155123 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524176 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556027 1.470536 0.000000 26 C 6.019876 4.726650 3.019099 2.506587 1.400873 27 C 7.218998 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216953 4.262233 2.791924 29 C 6.472038 5.549028 4.971951 3.755124 2.420680 30 C 5.105839 4.165287 3.797464 2.476987 1.401704 31 C 8.794153 7.743634 6.621200 5.691853 4.221568 32 H 6.597226 7.805573 9.842316 10.005828 11.351618 33 H 4.647159 5.271565 6.603288 7.213139 8.658110 34 H 3.873559 4.588293 6.223325 6.566659 7.935336 35 H 6.005836 7.061404 9.143244 8.881418 9.916254 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240862 2.943646 38 H 6.202560 4.841421 2.712797 2.746678 2.167458 39 H 8.153575 6.872705 5.057051 4.651567 3.403768 40 H 6.954630 6.192111 5.917926 4.623381 3.405000 41 H 4.477433 3.778540 4.072692 2.667574 2.149547 42 H 2.693318 3.888086 6.087816 5.899814 7.096060 43 H 2.770720 3.486276 5.205701 5.384660 6.699884 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487128 13.738622 13.958709 12.959216 11.629325 33 H 9.507012 10.858717 11.417701 10.729377 9.360744 34 H 8.931396 10.213077 10.598273 9.781505 8.437788 35 H 11.154235 12.180931 12.101104 10.975340 9.830807 36 H 6.252446 7.325326 7.314281 6.223408 4.923609 37 H 2.884834 4.218144 5.266990 5.308241 4.319976 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158886 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300050 9.451103 9.560144 8.541029 7.253100 43 H 7.708975 8.959711 9.316923 8.507561 7.182061 31 32 33 34 35 31 C 0.000000 32 H 15.319405 0.000000 33 H 12.836404 4.164470 0.000000 34 H 11.984559 5.223729 3.852479 0.000000 35 H 13.308221 6.126486 7.329377 4.260448 0.000000 36 H 8.632010 6.781994 5.425805 4.510809 5.821529 37 H 6.598425 10.681208 7.211794 6.970717 10.070333 38 H 4.576423 12.486624 9.235778 8.839524 11.427201 39 H 2.672291 14.623047 11.574823 11.020920 13.143115 40 H 2.674147 13.303364 11.360107 10.304229 11.102501 41 H 4.593617 10.882877 8.934939 7.896145 8.979061 42 H 10.883987 4.586868 3.829267 4.541595 6.136189 43 H 10.691785 5.131900 2.758222 4.519611 7.238242 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607664 2.210945 0.000000 39 H 8.326286 4.658933 2.450557 0.000000 40 H 6.548039 6.333968 4.960918 4.306063 0.000000 41 H 4.115056 4.805250 4.303163 4.959302 2.478216 42 H 2.668474 7.061666 8.473497 10.384622 8.879129 43 H 3.314864 6.033479 7.671639 9.782026 9.039469 41 42 43 41 H 0.000000 42 H 6.513047 0.000000 43 H 6.669545 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167516 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6476271647 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= -0.000058 0.000033 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2164 416. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2835 2589. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 6 cycles NFock= 6 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000167 0.000000064 0.000000200 2 9 -0.000001531 -0.000000404 0.000000714 3 9 -0.000000513 -0.000000190 -0.000000430 4 8 -0.000000569 -0.000000170 -0.000000014 5 1 -0.000000583 -0.000000156 0.000000263 6 7 -0.000001522 -0.000000525 -0.000000697 7 7 -0.000001212 -0.000000433 -0.000000827 8 7 -0.000000978 -0.000000369 -0.000000688 9 7 0.000000513 0.000000144 0.000000086 10 7 0.000002576 0.000000829 0.000000488 11 6 -0.000001535 -0.000000551 -0.000000824 12 6 -0.000001154 -0.000000422 -0.000000641 13 6 -0.000000590 -0.000000225 -0.000000620 14 6 -0.000000515 -0.000000170 -0.000000188 15 6 -0.000000775 -0.000000254 -0.000000007 16 6 -0.000001022 -0.000000278 0.000000300 17 6 -0.000001272 -0.000000370 0.000000450 18 6 -0.000001263 -0.000000387 0.000000304 19 6 -0.000000978 -0.000000203 0.000000032 20 6 -0.000000756 -0.000000303 -0.000000120 21 6 -0.000000119 -0.000000054 -0.000000130 22 6 0.000000181 0.000000070 0.000000022 23 6 0.000000631 0.000000225 0.000000283 24 6 0.000000779 0.000000264 0.000000197 25 6 0.000001159 0.000000375 0.000000267 26 6 0.000001437 0.000000475 0.000000388 27 6 0.000001803 0.000000565 0.000000461 28 6 0.000001900 0.000000607 0.000000365 29 6 0.000001625 0.000000537 0.000000235 30 6 0.000001262 0.000000392 0.000000193 31 6 0.000002249 0.000000760 0.000000524 32 1 -0.000001793 -0.000000632 -0.000000914 33 1 -0.000001024 -0.000000358 -0.000000524 34 1 -0.000001074 -0.000000287 0.000000390 35 1 -0.000001416 -0.000000383 0.000000478 36 1 -0.000000052 -0.000000043 -0.000000231 37 1 0.000000778 0.000000287 0.000000396 38 1 0.000001375 0.000000468 0.000000470 39 1 0.000002017 0.000000666 0.000000578 40 1 0.000001684 0.000000542 0.000000203 41 1 0.000001035 0.000000328 0.000000096 42 1 -0.000000517 -0.000000234 -0.000000791 43 1 -0.000000404 -0.000000195 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002576 RMS 0.000000790 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 0.000000012 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= -6.09D-11 DEPred=-3.02D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.58266011D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-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 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 -0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 -0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 -0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 -0.00000 0.00000 -0.00000 -0.00000 2.25318 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93411 -0.00000 0.00000 -0.00000 -0.00000 1.93411 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09313 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07060 -0.00000 0.00000 0.00000 0.00000 2.07060 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 -0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 -0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15435 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 -0.00000 0.00000 0.00000 0.00000 2.04214 A45 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0.00000 0.00912 D27 -3.08017 0.00000 0.00000 0.00000 0.00000 -3.08017 D28 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D29 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D30 1.14861 -0.00000 0.00000 -0.00000 -0.00000 1.14861 D31 -0.97064 -0.00000 0.00000 -0.00000 -0.00000 -0.97064 D32 -3.01504 -0.00000 0.00000 -0.00000 -0.00000 -3.01505 D33 -3.04476 0.00000 0.00000 -0.00000 -0.00000 -3.04476 D34 1.11917 -0.00000 0.00000 -0.00000 -0.00000 1.11917 D35 -0.92523 -0.00000 0.00000 -0.00000 -0.00000 -0.92523 D36 -0.95396 0.00000 0.00000 -0.00000 -0.00000 -0.95396 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16557 0.00000 0.00000 -0.00000 -0.00000 1.16557 D39 -0.04179 0.00000 0.00000 -0.00000 -0.00000 -0.04179 D40 -3.12766 0.00000 0.00000 -0.00000 -0.00000 -3.12766 D41 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 D42 -1.08076 -0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17968 -0.00000 0.00000 -0.00000 -0.00000 -2.17969 D44 1.01763 -0.00000 0.00000 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-3.13896 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 -0.00000 0.00000 -0.00000 -0.00000 0.08437 D66 -3.00578 -0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05113 0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 -0.00000 0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 0.00000 0.00000 -0.00000 -0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00000 -0.00000 0.08270 D72 -3.11815 -0.00000 0.00000 -0.00001 -0.00001 -3.11815 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 -0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13213 0.00000 0.00000 0.00000 0.00000 -3.13213 D78 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D79 -3.09287 0.00000 0.00000 0.00004 0.00004 -3.09283 D80 0.04953 0.00000 0.00000 0.00004 0.00004 0.04957 D81 0.05899 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0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.204103D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200610 5.357296 7.722658 2 9 0 -0.349924 7.417944 1.469621 3 9 0 2.952301 10.149495 4.814114 4 8 0 2.729750 5.925647 5.047760 5 1 0 1.785139 5.732432 4.980047 6 7 0 5.158140 6.088285 1.631977 7 7 0 4.906016 8.150118 2.525584 8 7 0 4.745846 7.199224 3.471108 9 7 0 1.882679 7.727844 8.746253 10 7 0 -0.105237 9.146650 15.942545 11 6 0 5.151698 7.433667 1.444587 12 6 0 4.894494 5.980072 2.920975 13 6 0 4.414077 7.549004 4.828423 14 6 0 2.914224 7.317102 5.135081 15 6 0 2.014237 8.094528 4.123092 16 6 0 1.193724 7.391108 3.236057 17 6 0 0.433827 8.105576 2.322592 18 6 0 0.417221 9.501099 2.306415 19 6 0 1.256592 10.199058 3.160039 20 6 0 2.045119 9.486320 4.023922 21 6 0 2.562538 7.842267 6.470885 22 6 0 2.206057 7.121807 7.593365 23 6 0 1.769415 5.504773 9.340495 24 6 0 1.643083 6.851460 9.725531 25 6 0 1.270720 7.321068 11.068396 26 6 0 1.070086 6.427765 12.128681 27 6 0 0.716131 6.893109 13.384914 28 6 0 0.558535 8.268834 13.596116 29 6 0 0.758869 9.171486 12.542728 30 6 0 1.112073 8.695796 11.291389 31 6 0 0.192525 8.752924 14.890558 32 1 0 5.339628 7.900386 0.486924 33 1 0 4.803700 5.067496 3.491975 34 1 0 1.168352 6.308361 3.198600 35 1 0 -0.298592 9.996198 1.649618 36 1 0 2.576523 8.920319 6.595972 37 1 0 1.619101 4.621715 9.947162 38 1 0 1.191582 5.359517 11.987054 39 1 0 0.562526 6.197425 14.202327 40 1 0 0.636474 10.235973 12.710067 41 1 0 1.268428 9.385570 10.469754 42 1 0 4.668006 8.597190 4.970533 43 1 0 4.998710 6.932090 5.515102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060592 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799153 4.441006 4.571678 0.966543 0.000000 6 N 6.810119 5.668609 5.611163 4.194175 4.765851 7 N 6.490659 5.410734 3.612738 4.005718 4.648598 8 N 5.286454 5.479111 3.704668 2.858753 3.632376 9 N 2.601601 7.617738 4.740275 4.200511 4.263273 10 N 9.340379 14.577854 11.584309 11.709327 11.636442 11 C 7.241160 5.501701 4.854562 4.595956 5.169854 12 C 5.540850 5.628306 4.973949 3.035177 3.737538 13 C 4.252013 5.830475 2.983210 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525931 3.617725 2.362279 2.463943 2.523164 16 C 5.027902 2.346032 3.632018 2.790917 2.478402 17 C 6.311519 1.347095 4.089987 4.177307 3.810502 18 C 7.048920 2.372398 3.624307 5.064249 4.818958 19 C 6.719473 3.629464 2.369356 4.898543 4.852066 20 C 5.545599 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803028 2.867073 2.393048 2.697842 22 C 1.769250 6.642363 4.177081 2.860972 2.989477 23 C 1.680796 8.372722 6.592480 4.418931 4.366415 24 C 2.560246 8.511934 6.059134 4.890758 4.877707 25 C 3.989369 9.735110 7.067091 6.350120 6.313192 26 C 4.673011 10.798724 8.420030 7.290133 7.217878 27 C 6.051739 11.974395 9.437326 8.631267 8.551710 28 C 6.758031 12.190209 9.294653 9.125738 9.065018 29 C 6.313457 11.265790 8.093153 8.402046 8.371050 30 C 5.006630 10.011867 6.888743 7.019509 7.004827 31 C 8.181778 13.498073 10.540469 10.550434 10.482272 32 H 8.287133 5.793915 5.429769 5.613580 6.125566 33 H 4.975816 6.014513 5.567984 2.730964 3.430482 34 H 4.736790 2.554546 4.532843 2.450270 1.971211 35 H 8.040351 2.585040 4.539365 6.106358 5.797706 36 H 3.755778 6.091034 2.197066 3.374685 3.660619 37 H 2.414053 9.141371 7.660415 5.190175 5.092494 38 H 4.382148 10.827270 8.803130 7.130236 7.041983 39 H 6.736116 12.823574 10.462717 9.411526 9.314583 40 H 7.149983 11.630215 8.229011 9.037238 9.019675 41 H 4.964121 9.353770 5.950233 6.595798 6.614325 42 H 4.915195 6.231101 2.319000 3.301506 4.064215 43 H 3.896491 6.723828 3.876966 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929329 6.025306 0.000000 10 N 15.551498 14.356899 13.522655 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516457 12 C 1.320126 2.205802 1.345761 6.786723 14.303349 13 C 3.592297 2.430310 1.440389 4.667907 12.103734 14 C 4.337844 3.386831 2.477406 3.778010 11.369505 15 C 4.484952 3.304166 2.947599 4.639545 12.053986 16 C 4.470684 3.855124 3.565058 5.563300 12.892791 17 C 5.183199 4.477015 4.553468 6.595852 13.670315 18 C 5.880347 4.692810 5.039060 6.838386 13.650738 19 C 5.869882 4.233082 4.612013 6.140413 12.897852 20 C 5.192200 3.495023 3.581946 5.041730 12.115815 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732095 5.833490 4.842471 1.342015 8.896677 23 C 8.440686 7.954818 6.795587 2.303909 7.769469 24 C 8.856843 8.010772 6.990413 1.335829 6.853888 25 C 10.279971 9.321070 8.355246 2.435633 5.383617 26 C 11.269792 10.483335 9.437156 3.713668 4.829004 27 C 12.590103 11.707273 10.705879 4.855388 3.506361 28 C 13.001992 11.894174 11.008789 5.056402 2.591694 29 C 12.161587 10.889683 10.103469 4.214294 3.507998 30 C 10.792313 9.567189 8.752190 2.829926 4.828909 31 C 14.406512 13.246620 12.391551 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955266 16.433987 33 H 2.151099 3.232173 2.132615 6.573984 13.991206 34 H 4.291987 4.220800 3.696804 5.770758 13.118157 35 H 6.711783 5.591357 6.048739 7.763092 14.319458 36 H 6.271077 4.752662 4.175272 2.554825 9.726330 37 H 9.155213 8.850607 7.639329 3.340612 7.706685 38 H 11.112709 10.540583 9.409498 4.073006 5.627612 39 H 13.384516 12.610521 11.561264 5.818396 3.488867 40 H 12.663841 11.238482 10.557800 4.853407 3.490798 41 H 10.203345 8.824297 8.115022 2.468971 5.647608 42 H 4.204853 2.496857 2.051497 4.771779 11.977930 43 H 3.976944 3.229459 2.076828 4.558861 11.818888 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177893 3.769867 2.560141 1.561567 0.000000 16 C 4.344736 3.973160 3.596003 2.563570 1.398167 17 C 4.845685 4.977287 4.736175 3.831991 2.395750 18 C 5.237584 5.728987 5.113322 4.359612 2.798074 19 C 5.075630 5.575960 4.447022 3.867067 2.435271 20 C 4.529590 4.650721 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424129 22 C 6.825066 5.510216 3.564092 2.565697 3.609124 23 C 8.803739 7.155576 5.615328 4.720236 5.829928 24 C 9.012400 7.591638 5.669800 4.785901 5.750677 25 C 10.377493 9.017233 6.990702 6.156732 7.027682 26 C 11.481343 9.980400 8.107602 7.287126 8.231584 27 C 12.749033 11.304264 9.344439 8.548165 9.429201 28 C 13.017462 11.747239 9.604989 8.834262 9.585804 29 C 12.061745 10.948363 8.689274 7.934578 8.580562 30 C 10.717791 9.578398 7.347673 6.561149 7.249821 31 C 14.391940 13.155536 10.978045 10.229298 10.940312 32 H 1.081787 3.132148 4.452946 5.275241 4.931292 33 H 3.148279 1.080315 2.845309 3.366103 4.164414 34 H 4.495544 3.750865 3.838001 2.795637 2.181880 35 H 6.026132 6.686835 6.188927 5.445016 3.883761 36 H 5.947976 5.246298 2.895054 2.195119 2.667064 37 H 9.627050 7.870238 6.525519 5.665560 6.792375 38 H 11.451123 9.812769 8.150112 7.331382 8.366537 39 H 13.614284 12.086443 10.224055 9.433934 10.358448 40 H 12.455971 11.492161 9.143872 8.431392 8.956571 41 H 10.017152 9.040455 6.715109 5.953649 6.519443 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541371 4.670019 4.969600 4.268683 2.993036 22 C 4.481459 5.647092 6.067356 5.479538 4.284594 23 C 6.415126 7.602561 8.202276 7.778003 6.647908 24 C 6.527359 7.605169 7.972867 7.379801 6.293843 25 C 7.833031 8.820710 9.069362 8.415767 7.410306 26 C 8.945506 9.968914 10.312542 9.731083 8.717372 27 C 10.172285 11.132148 11.385258 10.759622 9.804036 28 C 10.416559 11.275396 11.357632 10.636012 9.763151 29 C 9.485408 10.280709 10.247315 9.451903 8.621115 30 C 8.160714 9.013751 9.047713 8.270401 7.369640 31 C 11.776431 12.586939 12.608367 11.867123 11.047794 32 H 5.000562 5.242010 5.486613 5.394500 5.087173 33 H 4.300767 5.449145 6.348511 6.247007 5.236291 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849404 4.837374 3.896540 2.686669 37 H 7.272511 8.466181 9.145158 8.792224 7.676630 38 H 8.983725 10.075557 10.557799 10.066855 9.009468 39 H 11.049089 12.032693 12.346988 11.765497 10.798836 40 H 9.907606 10.605625 10.431879 9.570211 8.831500 41 H 7.503988 8.289221 8.208411 7.354851 6.493239 42 H 4.066162 5.018121 5.097425 4.181102 2.926800 43 H 4.458998 5.692745 6.155122 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470535 0.000000 26 C 6.019874 4.726649 3.019099 2.506586 1.400873 27 C 7.218997 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805572 9.842312 10.005825 11.351616 33 H 4.647158 5.271561 6.603278 7.213130 8.658100 34 H 3.873561 4.588299 6.223335 6.566670 7.935348 35 H 6.005839 7.061411 9.143256 8.881433 9.916272 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202555 4.841418 2.712797 2.746677 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954634 6.192112 5.917924 4.623381 3.405000 41 H 4.477438 3.778542 4.072690 2.667574 2.149547 42 H 2.693318 3.888084 6.087811 5.899808 7.096054 43 H 2.770718 3.486270 5.205690 5.384649 6.699873 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487117 13.738612 13.958708 12.959223 11.629332 33 H 9.506992 10.858698 11.417691 10.729377 9.360745 34 H 8.931420 10.213101 10.598287 9.781507 8.437788 35 H 11.154271 12.180968 12.101127 10.975346 9.830808 36 H 6.252444 7.325325 7.314283 6.223412 4.923614 37 H 2.884833 4.218142 5.266986 5.308237 4.319973 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300031 9.451086 9.560139 8.541037 7.253110 43 H 7.708946 8.959684 9.316911 8.507565 7.182068 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836394 4.164470 0.000000 34 H 11.984574 5.223722 3.852476 0.000000 35 H 13.308246 6.126485 7.329377 4.260448 0.000000 36 H 8.632012 6.781996 5.425805 4.510810 5.821530 37 H 6.598422 10.681203 7.211784 6.970727 10.070345 38 H 4.576424 12.486605 9.235749 8.839557 11.427249 39 H 2.672291 14.623032 11.574798 11.020950 13.143162 40 H 2.674147 13.303378 11.360113 10.304225 11.102494 41 H 4.593617 10.882892 8.934949 7.896133 8.979043 42 H 10.883983 4.586868 3.829267 4.541592 6.136187 43 H 10.691773 5.131900 2.758222 4.519609 7.238242 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607658 2.210947 0.000000 39 H 8.326283 4.658932 2.450558 0.000000 40 H 6.548046 6.333963 4.960918 4.306063 0.000000 41 H 4.115065 4.805246 4.303163 4.959302 2.478216 42 H 2.668476 7.061661 8.473466 10.384598 8.879147 43 H 3.314864 6.033468 7.671595 9.781991 9.039484 41 42 43 41 H 0.000000 42 H 6.513072 0.000000 43 H 6.669568 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167519 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474667512 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000041 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2027 744. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 91. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2167 1835. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000183 0.000000065 0.000000162 2 9 -0.000001544 -0.000000405 0.000000721 3 9 -0.000000540 -0.000000192 -0.000000444 4 8 -0.000000558 -0.000000155 -0.000000009 5 1 -0.000000608 -0.000000165 0.000000276 6 7 -0.000001521 -0.000000510 -0.000000693 7 7 -0.000001207 -0.000000417 -0.000000799 8 7 -0.000000992 -0.000000329 -0.000000682 9 7 0.000000502 0.000000157 0.000000116 10 7 0.000002573 0.000000829 0.000000490 11 6 -0.000001546 -0.000000607 -0.000000813 12 6 -0.000001149 -0.000000426 -0.000000666 13 6 -0.000000544 -0.000000230 -0.000000641 14 6 -0.000000533 -0.000000203 -0.000000208 15 6 -0.000000787 -0.000000203 -0.000000037 16 6 -0.000001030 -0.000000317 0.000000312 17 6 -0.000001248 -0.000000344 0.000000453 18 6 -0.000001268 -0.000000344 0.000000322 19 6 -0.000000991 -0.000000287 0.000000015 20 6 -0.000000728 -0.000000280 -0.000000119 21 6 -0.000000101 -0.000000020 -0.000000105 22 6 0.000000175 0.000000026 -0.000000000 23 6 0.000000631 0.000000222 0.000000307 24 6 0.000000805 0.000000268 0.000000163 25 6 0.000001150 0.000000370 0.000000266 26 6 0.000001425 0.000000492 0.000000426 27 6 0.000001803 0.000000552 0.000000444 28 6 0.000001889 0.000000618 0.000000397 29 6 0.000001632 0.000000518 0.000000226 30 6 0.000001255 0.000000415 0.000000213 31 6 0.000002268 0.000000745 0.000000481 32 1 -0.000001797 -0.000000629 -0.000000909 33 1 -0.000001020 -0.000000365 -0.000000536 34 1 -0.000001065 -0.000000288 0.000000379 35 1 -0.000001395 -0.000000381 0.000000487 36 1 -0.000000056 -0.000000043 -0.000000225 37 1 0.000000775 0.000000283 0.000000394 38 1 0.000001356 0.000000471 0.000000477 39 1 0.000002009 0.000000668 0.000000575 40 1 0.000001693 0.000000544 0.000000205 41 1 0.000001045 0.000000326 0.000000104 42 1 -0.000000534 -0.000000231 -0.000000788 43 1 -0.000000407 -0.000000196 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002573 RMS 0.000000790 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 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=-3.20D-12 R= 7.38D+00 Trust test= 7.38D+00 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.24939555D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 -0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 -0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93411 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 -0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07060 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 -0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.10807 D64 0.08496 -0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 -0.00000 0.00000 -0.00000 -0.00000 0.08437 D66 -3.00578 -0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 -0.00000 0.00000 -0.00000 -0.00000 -0.03646 D68 3.05114 0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08270 0.00000 0.00000 0.00000 0.00000 0.08270 D72 -3.11815 0.00000 0.00000 0.00000 0.00000 -3.11815 D73 -3.06582 -0.00000 0.00000 0.00000 0.00000 -3.06582 D74 0.01652 0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D76 3.13500 -0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13213 0.00000 0.00000 -0.00000 -0.00000 -3.13213 D78 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D79 -3.09283 -0.00000 0.00000 -0.00002 -0.00002 -3.09285 D80 0.04957 -0.00000 0.00000 -0.00002 -0.00002 0.04955 D81 0.05904 -0.00000 0.00000 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0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.923080D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200619 5.357295 7.722660 2 9 0 -0.349926 7.417935 1.469624 3 9 0 2.952296 10.149495 4.814113 4 8 0 2.729754 5.925646 5.047761 5 1 0 1.785144 5.732429 4.980050 6 7 0 5.158140 6.088291 1.631975 7 7 0 4.906014 8.150124 2.525583 8 7 0 4.745845 7.199228 3.471107 9 7 0 1.882680 7.727843 8.746254 10 7 0 -0.105241 9.146653 15.942542 11 6 0 5.151695 7.433673 1.444586 12 6 0 4.894495 5.980078 2.920972 13 6 0 4.414078 7.549007 4.828422 14 6 0 2.914225 7.317102 5.135082 15 6 0 2.014236 8.094526 4.123093 16 6 0 1.193724 7.391104 3.236059 17 6 0 0.433825 8.105570 2.322594 18 6 0 0.417217 9.501092 2.306415 19 6 0 1.256587 10.199054 3.160039 20 6 0 2.045115 9.486318 4.023921 21 6 0 2.562539 7.842267 6.470886 22 6 0 2.206061 7.121807 7.593366 23 6 0 1.769422 5.504772 9.340497 24 6 0 1.643086 6.851459 9.725532 25 6 0 1.270721 7.321067 11.068397 26 6 0 1.070066 6.427764 12.128677 27 6 0 0.716109 6.893108 13.384909 28 6 0 0.558533 8.268835 13.596115 29 6 0 0.758888 9.171488 12.542732 30 6 0 1.112094 8.695798 11.291394 31 6 0 0.192522 8.752926 14.890556 32 1 0 5.339624 7.900393 0.486923 33 1 0 4.803703 5.067500 3.491971 34 1 0 1.168354 6.308356 3.198603 35 1 0 -0.298597 9.996190 1.649618 36 1 0 2.576522 8.920319 6.595972 37 1 0 1.619113 4.621714 9.947164 38 1 0 1.191545 5.359515 11.987047 39 1 0 0.562488 6.197423 14.202318 40 1 0 0.636508 10.235976 12.710074 41 1 0 1.268465 9.385572 10.469762 42 1 0 4.668004 8.597193 4.970532 43 1 0 4.998713 6.932094 5.515101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060593 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799152 4.441007 4.571679 0.966543 0.000000 6 N 6.810120 5.668606 5.611161 4.194176 4.765852 7 N 6.490659 5.410735 3.612736 4.005719 4.648600 8 N 5.286454 5.479110 3.704667 2.858754 3.632377 9 N 2.601601 7.617737 4.740275 4.200511 4.263271 10 N 9.340380 14.577850 11.584307 11.709327 11.636439 11 C 7.241161 5.501700 4.854560 4.595957 5.169856 12 C 5.540851 5.628304 4.973948 3.035177 3.737539 13 C 4.252013 5.830475 2.983210 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525931 3.617725 2.362279 2.463943 2.523165 16 C 5.027902 2.346032 3.632018 2.790917 2.478403 17 C 6.311520 1.347095 4.089987 4.177307 3.810503 18 C 7.048921 2.372398 3.624307 5.064249 4.818959 19 C 6.719474 3.629464 2.369356 4.898543 4.852066 20 C 5.545600 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803028 2.867073 2.393048 2.697842 22 C 1.769250 6.642363 4.177082 2.860972 2.989475 23 C 1.680796 8.372722 6.592480 4.418931 4.366414 24 C 2.560247 8.511933 6.059134 4.890758 4.877705 25 C 3.989369 9.735108 7.067090 6.350120 6.313190 26 C 4.673011 10.798714 8.420031 7.290134 7.217873 27 C 6.051739 11.974385 9.437327 8.631267 8.551705 28 C 6.758031 12.190206 9.294652 9.125738 9.065016 29 C 6.313457 11.265795 8.093151 8.402046 8.371050 30 C 5.006630 10.011873 6.888741 7.019509 7.004827 31 C 8.181778 13.498069 10.540468 10.550434 10.482269 32 H 8.287134 5.793914 5.429766 5.613581 6.125569 33 H 4.975817 6.014509 5.567983 2.730964 3.430482 34 H 4.736790 2.554546 4.532843 2.450270 1.971212 35 H 8.040352 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091034 2.197066 3.374685 3.660618 37 H 2.414053 9.141371 7.660415 5.190175 5.092492 38 H 4.382149 10.827253 8.803132 7.130237 7.041976 39 H 6.736116 12.823559 10.462718 9.411526 9.314577 40 H 7.149984 11.630225 8.229007 9.037237 9.019677 41 H 4.964121 9.353784 5.950230 6.595797 6.614329 42 H 4.915195 6.231101 2.319000 3.301506 4.064215 43 H 3.896491 6.723828 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929329 6.025307 0.000000 10 N 15.551499 14.356899 13.522656 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516457 12 C 1.320126 2.205803 1.345761 6.786724 14.303351 13 C 3.592297 2.430310 1.440389 4.667907 12.103734 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484951 3.304165 2.947598 4.639545 12.053985 16 C 4.470683 3.855124 3.565057 5.563300 12.892788 17 C 5.183196 4.477015 4.553467 6.595852 13.670312 18 C 5.880343 4.692808 5.039058 6.838386 13.650735 19 C 5.869878 4.233080 4.612011 6.140413 12.897850 20 C 5.192198 3.495021 3.581944 5.041730 12.115814 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440688 7.954818 6.795588 2.303909 7.769470 24 C 8.856844 8.010772 6.990414 1.335829 6.853889 25 C 10.279972 9.321070 8.355247 2.435633 5.383617 26 C 11.269798 10.483340 9.437162 3.713668 4.829004 27 C 12.590108 11.707277 10.705884 4.855388 3.506361 28 C 13.001993 11.894173 11.008789 5.056402 2.591694 29 C 12.161584 10.889678 10.103466 4.214293 3.507998 30 C 10.792310 9.567185 8.752186 2.829925 4.828909 31 C 14.406513 13.246619 12.391552 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955266 16.433986 33 H 2.151099 3.232173 2.132615 6.573985 13.991210 34 H 4.291986 4.220801 3.696804 5.770757 13.118154 35 H 6.711778 5.591355 6.048737 7.763093 14.319455 36 H 6.271076 4.752662 4.175272 2.554825 9.726329 37 H 9.155214 8.850608 7.639330 3.340613 7.706687 38 H 11.112718 10.540591 9.409508 4.073007 5.627612 39 H 13.384524 12.610527 11.561272 5.818396 3.488867 40 H 12.663836 11.238474 10.557794 4.853406 3.490798 41 H 10.203339 8.824288 8.115014 2.468969 5.647608 42 H 4.204853 2.496856 2.051497 4.771779 11.977930 43 H 3.976944 3.229458 2.076828 4.558862 11.818890 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344735 3.973158 3.596003 2.563570 1.398167 17 C 4.845683 4.977284 4.736175 3.831991 2.395749 18 C 5.237581 5.728983 5.113321 4.359612 2.798073 19 C 5.075626 5.575957 4.447021 3.867067 2.435270 20 C 4.529587 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825066 5.510217 3.564092 2.565697 3.609124 23 C 8.803740 7.155578 5.615329 4.720236 5.829928 24 C 9.012401 7.591640 5.669801 4.785901 5.750677 25 C 10.377494 9.017235 6.990703 6.156732 7.027681 26 C 11.481348 9.980406 8.107608 7.287127 8.231581 27 C 12.749037 11.304269 9.344444 8.548165 9.429198 28 C 13.017462 11.747241 9.604989 8.834261 9.585803 29 C 12.061741 10.948361 8.689271 7.934576 8.580563 30 C 10.717787 9.578395 7.347668 6.561148 7.249823 31 C 14.391940 13.155538 10.978046 10.229298 10.940311 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495545 3.750863 3.838001 2.795637 2.181880 35 H 6.026128 6.686831 6.188926 5.445016 3.883761 36 H 5.947975 5.246298 2.895054 2.195119 2.667064 37 H 9.627050 7.870239 6.525519 5.665560 6.792375 38 H 11.451131 9.812780 8.150123 7.331385 8.366533 39 H 13.614290 12.086451 10.224063 9.433935 10.358444 40 H 12.455964 11.492156 9.143865 8.431390 8.956573 41 H 10.017145 9.040449 6.715100 5.953647 6.519447 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541371 4.670019 4.969600 4.268684 2.993036 22 C 4.481459 5.647092 6.067357 5.479539 4.284595 23 C 6.415126 7.602560 8.202276 7.778004 6.647908 24 C 6.527358 7.605169 7.972867 7.379801 6.293844 25 C 7.833029 8.820709 9.069361 8.415767 7.410306 26 C 8.945500 9.968906 10.312535 9.731078 8.717370 27 C 10.172279 11.132140 11.385251 10.759617 9.804034 28 C 10.416557 11.275393 11.357630 10.636010 9.763150 29 C 9.485410 10.280713 10.247319 9.451906 8.621115 30 C 8.160718 9.013755 9.047718 8.270405 7.369641 31 C 11.776429 12.586936 12.608364 11.867121 11.047792 32 H 5.000561 5.242009 5.486609 5.394495 5.087170 33 H 4.300764 5.449142 6.348507 6.247004 5.236289 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896540 2.686669 37 H 7.272511 8.466181 9.145159 8.792225 7.676631 38 H 8.983716 10.075545 10.557788 10.066849 9.009465 39 H 11.049081 12.032682 12.346977 11.765490 10.798832 40 H 9.907611 10.605633 10.431887 9.570216 8.831501 41 H 7.503996 8.289232 8.208423 7.354859 6.493242 42 H 4.066162 5.018121 5.097425 4.181101 2.926800 43 H 4.458998 5.692745 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019099 2.506587 1.400873 27 C 7.218997 5.984499 4.403886 3.775190 2.420118 28 C 7.413966 6.329535 5.216952 4.262233 2.791924 29 C 6.472040 5.549029 4.971951 3.755124 2.420680 30 C 5.105840 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842312 10.005826 11.351616 33 H 4.647158 5.271562 6.603281 7.213132 8.658103 34 H 3.873561 4.588299 6.223334 6.566668 7.935346 35 H 6.005840 7.061412 9.143257 8.881433 9.916271 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202557 4.841420 2.712797 2.746678 2.167458 39 H 8.153574 6.872704 5.057051 4.651567 3.403768 40 H 6.954632 6.192111 5.917925 4.623381 3.405000 41 H 4.477436 3.778541 4.072691 2.667574 2.149547 42 H 2.693317 3.888083 6.087810 5.899808 7.096054 43 H 2.770719 3.486271 5.205691 5.384650 6.699875 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487121 13.738616 13.958707 12.959219 11.629328 33 H 9.507000 10.858705 11.417694 10.729376 9.360743 34 H 8.931413 10.213094 10.598284 9.781510 8.437791 35 H 11.154263 12.180960 12.101125 10.975351 9.830814 36 H 6.252445 7.325325 7.314282 6.223410 4.923611 37 H 2.884833 4.218143 5.266988 5.308239 4.319974 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300037 9.451091 9.560139 8.541031 7.253104 43 H 7.708956 8.959693 9.316913 8.507561 7.182063 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836397 4.164470 0.000000 34 H 11.984571 5.223723 3.852473 0.000000 35 H 13.308243 6.126481 7.329374 4.260448 0.000000 36 H 8.632011 6.781995 5.425806 4.510810 5.821531 37 H 6.598424 10.681204 7.211786 6.970727 10.070346 38 H 4.576424 12.486612 9.235760 8.839547 11.427236 39 H 2.672291 14.623037 11.574808 11.020941 13.143150 40 H 2.674147 13.303371 11.360109 10.304230 11.102505 41 H 4.593617 10.882884 8.934944 7.896141 8.979058 42 H 10.883982 4.586867 3.829267 4.541592 6.136187 43 H 10.691776 5.131900 2.758222 4.519609 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607661 2.210946 0.000000 39 H 8.326284 4.658933 2.450558 0.000000 40 H 6.548042 6.333965 4.960918 4.306063 0.000000 41 H 4.115061 4.805248 4.303163 4.959302 2.478216 42 H 2.668476 7.061660 8.473477 10.384606 8.879138 43 H 3.314865 6.033469 7.671611 9.782003 9.039475 41 42 43 41 H 0.000000 42 H 6.513059 0.000000 43 H 6.669556 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167519 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475250081 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000018 -0.000010 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3198. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 941 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3198. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2090 674. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000153 0.000000088 0.000000222 2 9 -0.000001522 -0.000000402 0.000000720 3 9 -0.000000512 -0.000000191 -0.000000434 4 8 -0.000000578 -0.000000185 -0.000000019 5 1 -0.000000577 -0.000000156 0.000000260 6 7 -0.000001510 -0.000000565 -0.000000745 7 7 -0.000001227 -0.000000502 -0.000000785 8 7 -0.000000962 -0.000000368 -0.000000717 9 7 0.000000545 0.000000154 -0.000000003 10 7 0.000002571 0.000000838 0.000000521 11 6 -0.000001529 -0.000000488 -0.000000839 12 6 -0.000001180 -0.000000367 -0.000000559 13 6 -0.000000584 -0.000000246 -0.000000640 14 6 -0.000000500 -0.000000127 -0.000000144 15 6 -0.000000747 -0.000000313 0.000000029 16 6 -0.000001041 -0.000000262 0.000000269 17 6 -0.000001286 -0.000000367 0.000000441 18 6 -0.000001278 -0.000000460 0.000000283 19 6 -0.000000993 -0.000000088 0.000000023 20 6 -0.000000729 -0.000000314 -0.000000090 21 6 -0.000000136 -0.000000073 -0.000000112 22 6 0.000000190 0.000000095 0.000000029 23 6 0.000000636 0.000000203 0.000000245 24 6 0.000000754 0.000000250 0.000000205 25 6 0.000001168 0.000000380 0.000000276 26 6 0.000001436 0.000000459 0.000000442 27 6 0.000001792 0.000000692 0.000000496 28 6 0.000001887 0.000000622 0.000000422 29 6 0.000001593 0.000000470 0.000000337 30 6 0.000001241 0.000000438 0.000000216 31 6 0.000002301 0.000000687 0.000000317 32 1 -0.000001789 -0.000000633 -0.000000933 33 1 -0.000001022 -0.000000360 -0.000000527 34 1 -0.000001077 -0.000000289 0.000000393 35 1 -0.000001417 -0.000000380 0.000000482 36 1 -0.000000054 -0.000000056 -0.000000234 37 1 0.000000778 0.000000272 0.000000417 38 1 0.000001382 0.000000448 0.000000454 39 1 0.000002025 0.000000669 0.000000549 40 1 0.000001690 0.000000520 0.000000184 41 1 0.000001037 0.000000329 0.000000083 42 1 -0.000000513 -0.000000240 -0.000000789 43 1 -0.000000414 -0.000000182 -0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002571 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000024 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 Trust test= 0.00D+00 RLast= 3.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-7.47638393D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 -0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 -0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11307 A7 2.25318 -0.00000 0.00000 -0.00000 -0.00000 2.25318 A8 1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 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2.04214 A45 2.01302 -0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 -0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 -0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 -0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 -0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 -0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00001 -0.00001 3.13751 D5 -2.86446 0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 -0.00000 -0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 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0.00000 0.00000 0.00008 0.00008 0.05909 D82 -3.08177 0.00000 0.00000 0.00008 0.00008 -3.08169 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-9.227732D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200588 5.357297 7.722653 2 9 0 -0.349909 7.417970 1.469598 3 9 0 2.952309 10.149495 4.814119 4 8 0 2.729729 5.925649 5.047757 5 1 0 1.785118 5.732441 4.980040 6 7 0 5.158139 6.088268 1.631988 7 7 0 4.906024 8.150103 2.525592 8 7 0 4.745842 7.199211 3.471116 9 7 0 1.882670 7.727846 8.746252 10 7 0 -0.105219 9.146643 15.942554 11 6 0 5.151706 7.433650 1.444597 12 6 0 4.894486 5.980058 2.920984 13 6 0 4.414070 7.548994 4.828429 14 6 0 2.914213 7.317103 5.135080 15 6 0 2.014237 8.094536 4.123087 16 6 0 1.193727 7.391122 3.236045 17 6 0 0.433840 8.105597 2.322577 18 6 0 0.417242 9.501119 2.306401 19 6 0 1.256611 10.199073 3.160033 20 6 0 2.045128 9.486328 4.023919 21 6 0 2.562527 7.842269 6.470884 22 6 0 2.206043 7.121809 7.593363 23 6 0 1.769399 5.504774 9.340491 24 6 0 1.643075 6.851462 9.725530 25 6 0 1.270718 7.321068 11.068397 26 6 0 1.070149 6.427768 12.128696 27 6 0 0.716198 6.893110 13.384931 28 6 0 0.558542 8.268830 13.596121 29 6 0 0.758812 9.171479 12.542718 30 6 0 1.112013 8.695792 11.291378 31 6 0 0.192538 8.752918 14.890565 32 1 0 5.339644 7.900367 0.486934 33 1 0 4.803682 5.067482 3.491984 34 1 0 1.168349 6.308375 3.198586 35 1 0 -0.298563 9.996224 1.649600 36 1 0 2.576517 8.920320 6.595971 37 1 0 1.619078 4.621717 9.947158 38 1 0 1.191695 5.359525 11.987080 39 1 0 0.562644 6.197428 14.202356 40 1 0 0.636372 10.235962 12.710048 41 1 0 1.268319 9.385564 10.469731 42 1 0 4.668005 8.597177 4.970539 43 1 0 4.998695 6.932076 5.515111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060602 0.000000 3 F 5.655954 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799156 4.441008 4.571678 0.966543 0.000000 6 N 6.810113 5.668604 5.611168 4.194174 4.765851 7 N 6.490654 5.410727 3.612744 4.005717 4.648598 8 N 5.286448 5.479107 3.704672 2.858753 3.632376 9 N 2.601601 7.617751 4.740273 4.200511 4.263275 10 N 9.340377 14.577881 11.584311 11.709327 11.636445 11 C 7.241155 5.501694 4.854569 4.595955 5.169854 12 C 5.540843 5.628302 4.973954 3.035176 3.737539 13 C 4.252008 5.830472 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617725 2.362279 2.463943 2.523164 16 C 5.027909 2.346032 3.632017 2.790917 2.478404 17 C 6.311527 1.347095 4.089987 4.177307 3.810503 18 C 7.048927 2.372398 3.624307 5.064249 4.818959 19 C 6.719478 3.629464 2.369356 4.898544 4.852066 20 C 5.545601 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803031 2.867071 2.393048 2.697842 22 C 1.769251 6.642372 4.177080 2.860971 2.989478 23 C 1.680796 8.372738 6.592478 4.418930 4.366419 24 C 2.560246 8.511952 6.059132 4.890757 4.877710 25 C 3.989368 9.735131 7.067090 6.350120 6.313195 26 C 4.673010 10.798770 8.420026 7.290133 7.217891 27 C 6.051738 11.974441 9.437323 8.631267 8.551721 28 C 6.758030 12.190234 9.294654 9.125737 9.065021 29 C 6.313456 11.265791 8.093158 8.402046 8.371045 30 C 5.006629 10.011863 6.888747 7.019509 7.004820 31 C 8.181776 13.498099 10.540471 10.550434 10.482275 32 H 8.287129 5.793906 5.429776 5.613579 6.125566 33 H 4.975807 6.014511 5.567987 2.730964 3.430483 34 H 4.736798 2.554546 4.532843 2.450270 1.971214 35 H 8.040359 2.585040 4.539366 6.106358 5.797707 36 H 3.755778 6.091036 2.197064 3.374685 3.660618 37 H 2.414053 9.141387 7.660413 5.190175 5.092498 38 H 4.382146 10.827334 8.803122 7.130235 7.042004 39 H 6.736114 12.823635 10.462712 9.411526 9.314600 40 H 7.149983 11.630200 8.229019 9.037237 9.019665 41 H 4.964121 9.353742 5.950241 6.595797 6.614310 42 H 4.915191 6.231098 2.319002 3.301506 4.064215 43 H 3.896482 6.723826 3.876967 2.525772 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001854 6.929327 6.025303 0.000000 10 N 15.551492 14.356897 13.522650 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005455 15.516454 12 C 1.320126 2.205802 1.345761 6.786718 14.303342 13 C 3.592297 2.430310 1.440389 4.667902 12.103728 14 C 4.337844 3.386831 2.477406 3.778009 11.369506 15 C 4.484953 3.304165 2.947599 4.639551 12.053996 16 C 4.470681 3.855119 3.565054 5.563310 12.892807 17 C 5.183197 4.477011 4.553465 6.595864 13.670338 18 C 5.880347 4.692808 5.039059 6.838396 13.650761 19 C 5.869885 4.233084 4.612015 6.140420 12.897869 20 C 5.192204 3.495025 3.581948 5.041734 12.115826 21 C 5.764429 4.599137 3.765501 2.377520 9.926268 22 C 6.732093 5.833488 4.842467 1.342015 8.896677 23 C 8.440679 7.954812 6.795579 2.303909 7.769467 24 C 8.856837 8.010768 6.990407 1.335829 6.853888 25 C 10.279964 9.321066 8.355240 2.435634 5.383616 26 C 11.269775 10.483319 9.437137 3.713667 4.829004 27 C 12.590087 11.707259 10.705861 4.855387 3.506361 28 C 13.001986 11.894171 11.008783 5.056403 2.591694 29 C 12.161592 10.889692 10.103476 4.214296 3.507998 30 C 10.792319 9.567199 8.752198 2.829929 4.828908 31 C 14.406506 13.246617 12.391545 6.454448 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573978 13.991196 34 H 4.291981 4.220793 3.696799 5.770768 13.118173 35 H 6.711783 5.591355 6.048738 7.763105 14.319486 36 H 6.271078 4.752664 4.175274 2.554825 9.726332 37 H 9.155205 8.850602 7.639322 3.340612 7.706680 38 H 11.112681 10.540556 9.409466 4.073003 5.627613 39 H 13.384493 12.610500 11.561239 5.818395 3.488867 40 H 12.663853 11.238500 10.557816 4.853410 3.490797 41 H 10.203361 8.824319 8.115043 2.468975 5.647608 42 H 4.204853 2.496857 2.051497 4.771775 11.977925 43 H 3.976944 3.229459 2.076827 4.558852 11.818875 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177893 3.769867 2.560141 1.561567 0.000000 16 C 4.344731 3.973158 3.596001 2.563570 1.398167 17 C 4.845681 4.977285 4.736173 3.831991 2.395750 18 C 5.237583 5.728987 5.113321 4.359612 2.798074 19 C 5.075632 5.575963 4.447022 3.867067 2.435271 20 C 4.529593 4.650724 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825064 5.510213 3.564089 2.565697 3.609128 23 C 8.803733 7.155567 5.615321 4.720235 5.829933 24 C 9.012396 7.591631 5.669793 4.785900 5.750683 25 C 10.377489 9.017225 6.990695 6.156732 7.027689 26 C 11.481328 9.980379 8.107580 7.287123 8.231598 27 C 12.749020 11.304245 9.344419 8.548163 9.429215 28 C 13.017458 11.747231 9.604982 8.834262 9.585813 29 C 12.061752 10.948367 8.689282 7.934581 8.580565 30 C 10.717799 9.578403 7.347682 6.561152 7.249822 31 C 14.391937 13.155528 10.978039 10.229299 10.940321 32 H 1.081787 3.132148 4.452946 5.275241 4.931292 33 H 3.148279 1.080315 2.845309 3.366103 4.164415 34 H 4.495537 3.750860 3.837998 2.795637 2.181880 35 H 6.026130 6.686835 6.188925 5.445016 3.883761 36 H 5.947978 5.246299 2.895055 2.195119 2.667065 37 H 9.627044 7.870229 6.525512 5.665560 6.792380 38 H 11.451097 9.812737 8.150077 7.331376 8.366555 39 H 13.614263 12.086417 10.224027 9.433931 10.358466 40 H 12.455986 11.492173 9.143890 8.431396 8.956569 41 H 10.017171 9.040472 6.715134 5.953654 6.519436 42 H 3.744334 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541374 4.670022 4.969602 4.268685 2.993036 22 C 4.481466 5.647099 6.067363 5.479543 4.284597 23 C 6.415136 7.602573 8.202288 7.778011 6.647912 24 C 6.527370 7.605184 7.972880 7.379810 6.293848 25 C 7.833044 8.820727 9.069378 8.415779 7.410313 26 C 8.945534 9.968951 10.312578 9.731106 8.717384 27 C 10.172313 11.132185 11.385294 10.759646 9.804050 28 C 10.416574 11.275416 11.357653 10.636027 9.763160 29 C 9.485410 10.280711 10.247318 9.451906 8.621118 30 C 8.160713 9.013748 9.047711 8.270401 7.369641 31 C 11.776447 12.586961 12.608389 11.867139 11.047804 32 H 5.000557 5.242005 5.486611 5.394503 5.087177 33 H 4.300766 5.449145 6.348511 6.247009 5.236294 34 H 1.083692 2.130000 3.399084 3.891890 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837375 3.896540 2.686669 37 H 7.272522 8.466194 9.145170 8.792232 7.676634 38 H 8.983764 10.075608 10.557846 10.066886 9.009483 39 H 11.049125 12.032741 12.347035 11.765528 10.798852 40 H 9.907598 10.605614 10.431869 9.570206 8.831500 41 H 7.503971 8.289198 8.208388 7.354837 6.493233 42 H 4.066159 5.018119 5.097424 4.181102 2.926801 43 H 4.458997 5.692744 6.155121 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380616 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019871 4.726648 3.019098 2.506586 1.400873 27 C 7.218995 5.984497 4.403885 3.775190 2.420118 28 C 7.413968 6.329536 5.216950 4.262232 2.791923 29 C 6.472045 5.549031 4.971948 3.755124 2.420680 30 C 5.105845 4.165290 3.797461 2.476987 1.401704 31 C 8.794155 7.743634 6.621196 5.691852 4.221567 32 H 6.597227 7.805571 9.842306 10.005822 11.351613 33 H 4.647157 5.271556 6.603268 7.213121 8.658091 34 H 3.873564 4.588306 6.223346 6.566681 7.935362 35 H 6.005842 7.061418 9.143270 8.881448 9.916292 36 H 1.085375 2.089661 4.455310 3.865957 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202549 4.841415 2.712797 2.746676 2.167458 39 H 8.153570 6.872702 5.057050 4.651566 3.403768 40 H 6.954640 6.192115 5.917922 4.623381 3.405000 41 H 4.477445 3.778545 4.072688 2.667574 2.149547 42 H 2.693318 3.888081 6.087804 5.899801 7.096047 43 H 2.770717 3.486264 5.205678 5.384636 6.699860 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487104 13.738601 13.958706 12.959231 11.629341 33 H 9.506969 10.858677 11.417681 10.729379 9.360748 34 H 8.931449 10.213129 10.598302 9.781508 8.437785 35 H 11.154313 12.181012 12.101152 10.975348 9.830805 36 H 6.252441 7.325323 7.314285 6.223418 4.923620 37 H 2.884831 4.218139 5.266982 5.308232 4.319968 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145392 1.084122 42 H 8.300007 9.451064 9.560134 8.541048 7.253124 43 H 7.708911 8.959653 9.316898 8.507573 7.182079 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836384 4.164470 0.000000 34 H 11.984589 5.223715 3.852473 0.000000 35 H 13.308273 6.126483 7.329378 4.260448 0.000000 36 H 8.632014 6.781999 5.425806 4.510812 5.821532 37 H 6.598417 10.681198 7.211774 6.970739 10.070359 38 H 4.576424 12.486581 9.235713 8.839598 11.427307 39 H 2.672291 14.623014 11.574769 11.020987 13.143220 40 H 2.674147 13.303394 11.360122 10.304216 11.102481 41 H 4.593617 10.882910 8.934964 7.896116 8.979016 42 H 10.883977 4.586868 3.829267 4.541589 6.136185 43 H 10.691761 5.131900 2.758221 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607651 2.210949 0.000000 39 H 8.326279 4.658930 2.450559 0.000000 40 H 6.548055 6.333958 4.960919 4.306063 0.000000 41 H 4.115076 4.805242 4.303163 4.959302 2.478216 42 H 2.668478 7.061655 8.473427 10.384567 8.879171 43 H 3.314864 6.033457 7.671541 9.781947 9.039505 41 42 43 41 H 0.000000 42 H 6.513104 0.000000 43 H 6.669601 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167523 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473219663 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000070 0.000039 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2653 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2873 1737. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 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 0.000000208 0.000000054 0.000000097 2 9 -0.000001550 -0.000000400 0.000000731 3 9 -0.000000549 -0.000000196 -0.000000449 4 8 -0.000000542 -0.000000154 -0.000000005 5 1 -0.000000628 -0.000000166 0.000000286 6 7 -0.000001524 -0.000000489 -0.000000684 7 7 -0.000001201 -0.000000394 -0.000000787 8 7 -0.000000999 -0.000000288 -0.000000679 9 7 0.000000481 0.000000193 0.000000158 10 7 0.000002571 0.000000827 0.000000485 11 6 -0.000001555 -0.000000654 -0.000000800 12 6 -0.000001141 -0.000000450 -0.000000701 13 6 -0.000000520 -0.000000230 -0.000000662 14 6 -0.000000543 -0.000000218 -0.000000246 15 6 -0.000000825 -0.000000135 -0.000000086 16 6 -0.000001030 -0.000000341 0.000000333 17 6 -0.000001219 -0.000000293 0.000000459 18 6 -0.000001227 -0.000000233 0.000000376 19 6 -0.000001008 -0.000000550 -0.000000002 20 6 -0.000000756 -0.000000200 -0.000000158 21 6 -0.000000080 0.000000010 -0.000000136 22 6 0.000000159 -0.000000030 0.000000007 23 6 0.000000627 0.000000216 0.000000359 24 6 0.000000831 0.000000264 0.000000168 25 6 0.000001135 0.000000367 0.000000260 26 6 0.000001413 0.000000486 0.000000441 27 6 0.000001801 0.000000503 0.000000418 28 6 0.000001879 0.000000626 0.000000422 29 6 0.000001657 0.000000528 0.000000188 30 6 0.000001265 0.000000429 0.000000205 31 6 0.000002263 0.000000758 0.000000525 32 1 -0.000001801 -0.000000628 -0.000000896 33 1 -0.000001018 -0.000000372 -0.000000541 34 1 -0.000001055 -0.000000290 0.000000374 35 1 -0.000001380 -0.000000389 0.000000497 36 1 -0.000000056 -0.000000025 -0.000000217 37 1 0.000000769 0.000000275 0.000000395 38 1 0.000001339 0.000000478 0.000000479 39 1 0.000001997 0.000000661 0.000000578 40 1 0.000001702 0.000000556 0.000000209 41 1 0.000001057 0.000000321 0.000000111 42 1 -0.000000546 -0.000000223 -0.000000783 43 1 -0.000000403 -0.000000203 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002571 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000032 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= 1.23D-11 DEPred=-9.23D-12 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.52326605D-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: 0.40334 0.59666 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 -0.00000 0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 -0.00000 0.00000 -0.00000 2.59601 R5 1.82650 0.00000 -0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 -0.00000 0.00000 -0.00000 2.65761 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 -0.00000 0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 -0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 -0.00000 0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 0.00000 -0.00000 2.04428 R17 2.04150 0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92595 0.00000 -0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 -0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 0.00000 2.95093 R22 2.79261 0.00000 -0.00000 0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 0.00000 2.64215 R24 2.63742 -0.00000 -0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 -0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 -0.00000 -0.00000 0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 -0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 -0.00000 0.00000 0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 -0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 -0.00000 0.00000 -0.00000 2.04926 R40 2.64701 0.00000 0.00000 -0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 -0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 -0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R46 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 -0.00000 0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11307 -0.00000 -0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 0.00000 0.00000 0.00000 0.00000 1.95705 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 -0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 -0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 -0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 -0.00000 0.00000 -0.00000 1.95345 A16 1.87898 0.00000 -0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 -0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 -0.00000 0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 -0.00000 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0.00000 2.10979 A60 2.06901 -0.00000 -0.00000 -0.00000 -0.00000 2.06901 A61 2.08895 -0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 -0.00000 -0.00000 0.00000 -0.00000 2.09501 A64 2.09799 -0.00000 -0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 -0.00000 -0.00000 0.00000 -0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 0.00000 0.00000 -0.00000 0.00000 2.10554 A71 2.07958 -0.00000 -0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 -0.00000 -0.00000 0.00000 -0.00000 2.09806 A73 3.14184 0.00000 -0.00000 0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 -0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 -0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 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D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14059 0.00000 -0.00000 0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.285704D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200607 5.357296 7.722658 2 9 0 -0.349918 7.417950 1.469612 3 9 0 2.952301 10.149495 4.814115 4 8 0 2.729743 5.925647 5.047760 5 1 0 1.785132 5.732434 4.980047 6 7 0 5.158139 6.088282 1.631980 7 7 0 4.906018 8.150116 2.525588 8 7 0 4.745844 7.199221 3.471111 9 7 0 1.882676 7.727844 8.746253 10 7 0 -0.105232 9.146649 15.942547 11 6 0 5.151699 7.433664 1.444591 12 6 0 4.894490 5.980070 2.920977 13 6 0 4.414074 7.549002 4.828425 14 6 0 2.914220 7.317102 5.135081 15 6 0 2.014236 8.094530 4.123090 16 6 0 1.193725 7.391111 3.236052 17 6 0 0.433832 8.105581 2.322586 18 6 0 0.417228 9.501103 2.306408 19 6 0 1.256597 10.199062 3.160036 20 6 0 2.045120 9.486322 4.023920 21 6 0 2.562533 7.842268 6.470885 22 6 0 2.206054 7.121808 7.593365 23 6 0 1.769414 5.504773 9.340495 24 6 0 1.643082 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070100 6.427766 12.128685 27 6 0 0.716146 6.893109 13.384918 28 6 0 0.558537 8.268833 13.596118 29 6 0 0.758857 9.171484 12.542726 30 6 0 1.112061 8.695795 11.291388 31 6 0 0.192529 8.752923 14.890560 32 1 0 5.339632 7.900384 0.486928 33 1 0 4.803693 5.067493 3.491976 34 1 0 1.168352 6.308364 3.198595 35 1 0 -0.298582 9.996204 1.649609 36 1 0 2.576519 8.920320 6.595971 37 1 0 1.619100 4.621715 9.947162 38 1 0 1.191607 5.359519 11.987061 39 1 0 0.562552 6.197425 14.202334 40 1 0 0.636452 10.235970 12.710064 41 1 0 1.268405 9.385569 10.469750 42 1 0 4.668004 8.597186 4.970536 43 1 0 4.998705 6.932086 5.515105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060598 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799154 4.441008 4.571678 0.966543 0.000000 6 N 6.810117 5.668603 5.611164 4.194175 4.765853 7 N 6.490657 5.410731 3.612739 4.005719 4.648600 8 N 5.286451 5.479108 3.704669 2.858754 3.632377 9 N 2.601601 7.617744 4.740274 4.200511 4.263272 10 N 9.340379 14.577864 11.584308 11.709327 11.636441 11 C 7.241158 5.501696 4.854563 4.595956 5.169856 12 C 5.540848 5.628301 4.973950 3.035177 3.737539 13 C 4.252010 5.830473 2.983211 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617725 2.362279 2.463943 2.523165 16 C 5.027906 2.346032 3.632018 2.790917 2.478404 17 C 6.311524 1.347095 4.089987 4.177307 3.810503 18 C 7.048924 2.372398 3.624307 5.064249 4.818960 19 C 6.719477 3.629464 2.369356 4.898544 4.852067 20 C 5.545601 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803030 2.867072 2.393048 2.697842 22 C 1.769251 6.642367 4.177081 2.860971 2.989476 23 C 1.680796 8.372730 6.592479 4.418930 4.366416 24 C 2.560246 8.511942 6.059133 4.890757 4.877706 25 C 3.989369 9.735119 7.067090 6.350120 6.313192 26 C 4.673011 10.798739 8.420028 7.290133 7.217880 27 C 6.051739 11.974409 9.437325 8.631267 8.551711 28 C 6.758031 12.190219 9.294652 9.125738 9.065017 29 C 6.313457 11.265795 8.093153 8.402046 8.371047 30 C 5.006630 10.011870 6.888743 7.019509 7.004824 31 C 8.181777 13.498083 10.540469 10.550434 10.482271 32 H 8.287132 5.793910 5.429770 5.613581 6.125569 33 H 4.975813 6.014508 5.567984 2.730964 3.430483 34 H 4.736794 2.554546 4.532843 2.450270 1.971214 35 H 8.040356 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091035 2.197065 3.374685 3.660617 37 H 2.414053 9.141380 7.660414 5.190175 5.092495 38 H 4.382148 10.827288 8.803128 7.130236 7.041987 39 H 6.736116 12.823592 10.462715 9.411526 9.314586 40 H 7.149983 11.630216 8.229012 9.037237 9.019671 41 H 4.964121 9.353768 5.950234 6.595797 6.614320 42 H 4.915192 6.231100 2.319001 3.301506 4.064215 43 H 3.896486 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025305 0.000000 10 N 15.551496 14.356897 13.522653 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786721 14.303347 13 C 3.592297 2.430310 1.440389 4.667905 12.103731 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484951 3.304165 2.947598 4.639548 12.053990 16 C 4.470681 3.855122 3.565055 5.563304 12.892797 17 C 5.183195 4.477013 4.553465 6.595858 13.670324 18 C 5.880343 4.692807 5.039058 6.838391 13.650747 19 C 5.869880 4.233081 4.612012 6.140417 12.897859 20 C 5.192199 3.495022 3.581945 5.041732 12.115819 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732094 5.833489 4.842469 1.342015 8.896677 23 C 8.440684 7.954815 6.795584 2.303909 7.769469 24 C 8.856841 8.010770 6.990411 1.335829 6.853888 25 C 10.279969 9.321068 8.355244 2.435634 5.383617 26 C 11.269788 10.483331 9.437151 3.713668 4.829004 27 C 12.590100 11.707269 10.705875 4.855388 3.506361 28 C 13.001990 11.894172 11.008786 5.056402 2.591694 29 C 12.161587 10.889683 10.103469 4.214294 3.507998 30 C 10.792313 9.567190 8.752191 2.829927 4.828908 31 C 14.406510 13.246618 12.391549 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573982 13.991204 34 H 4.291983 4.220798 3.696801 5.770762 13.118163 35 H 6.711778 5.591354 6.048736 7.763099 14.319470 36 H 6.271077 4.752663 4.175273 2.554824 9.726330 37 H 9.155210 8.850605 7.639326 3.340612 7.706684 38 H 11.112703 10.540577 9.409490 4.073006 5.627612 39 H 13.384511 12.610516 11.561258 5.818396 3.488867 40 H 12.663842 11.238484 10.557802 4.853407 3.490797 41 H 10.203347 8.824300 8.115025 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771777 11.977927 43 H 3.976944 3.229458 2.076828 4.558858 11.818884 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344733 3.973157 3.596002 2.563570 1.398167 17 C 4.845681 4.977283 4.736174 3.831991 2.395749 18 C 5.237580 5.728983 5.113321 4.359612 2.798074 19 C 5.075627 5.575958 4.447022 3.867067 2.435271 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510215 3.564090 2.565697 3.609126 23 C 8.803737 7.155573 5.615325 4.720236 5.829931 24 C 9.012399 7.591636 5.669797 4.785900 5.750680 25 C 10.377492 9.017231 6.990699 6.156732 7.027685 26 C 11.481340 9.980395 8.107597 7.287125 8.231589 27 C 12.749030 11.304259 9.344434 8.548164 9.429205 28 C 13.017460 11.747237 9.604986 8.834262 9.585807 29 C 12.061745 10.948363 8.689275 7.934578 8.580564 30 C 10.717792 9.578398 7.347674 6.561149 7.249823 31 C 14.391939 13.155534 10.978042 10.229298 10.940315 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495541 3.750861 3.837999 2.795637 2.181880 35 H 6.026127 6.686831 6.188925 5.445016 3.883761 36 H 5.947976 5.246298 2.895055 2.195119 2.667064 37 H 9.627047 7.870235 6.525516 5.665560 6.792378 38 H 11.451117 9.812763 8.150104 7.331381 8.366543 39 H 13.614279 12.086437 10.224048 9.433933 10.358454 40 H 12.455973 11.492162 9.143875 8.431392 8.956571 41 H 10.017155 9.040458 6.715113 5.953650 6.519442 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809683 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541373 4.670021 4.969601 4.268685 2.993036 22 C 4.481463 5.647096 6.067360 5.479541 4.284596 23 C 6.415131 7.602567 8.202283 7.778008 6.647911 24 C 6.527364 7.605176 7.972874 7.379806 6.293846 25 C 7.833037 8.820718 9.069369 8.415773 7.410309 26 C 8.945515 9.968926 10.312554 9.731091 8.717376 27 C 10.172294 11.132160 11.385270 10.759630 9.804041 28 C 10.416565 11.275404 11.357641 10.636018 9.763154 29 C 9.485411 10.280713 10.247320 9.451907 8.621117 30 C 8.160717 9.013754 9.047716 8.270404 7.369642 31 C 11.776437 12.586948 12.608376 11.867129 11.047797 32 H 5.000559 5.242006 5.486609 5.394497 5.087172 33 H 4.300764 5.449141 6.348507 6.247005 5.236290 34 H 1.083692 2.130000 3.399084 3.891890 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849405 4.837375 3.896541 2.686669 37 H 7.272516 8.466189 9.145165 8.792229 7.676633 38 H 8.983736 10.075572 10.557813 10.066865 9.009473 39 H 11.049100 12.032708 12.347002 11.765507 10.798841 40 H 9.907606 10.605626 10.431881 9.570213 8.831501 41 H 7.503986 8.289219 8.208410 7.354851 6.493239 42 H 4.066161 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472041 5.549030 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794153 7.743634 6.621198 5.691853 4.221567 32 H 6.597227 7.805571 9.842310 10.005824 11.351614 33 H 4.647158 5.271559 6.603275 7.213128 8.658098 34 H 3.873562 4.588303 6.223341 6.566675 7.935354 35 H 6.005841 7.061416 9.143265 8.881441 9.916282 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202554 4.841418 2.712798 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477439 3.778543 4.072690 2.667574 2.149547 42 H 2.693317 3.888081 6.087807 5.899805 7.096051 43 H 2.770718 3.486267 5.205685 5.384644 6.699868 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487114 13.738609 13.958707 12.959223 11.629333 33 H 9.506987 10.858694 11.417689 10.729377 9.360745 34 H 8.931429 10.213109 10.598292 9.781510 8.437790 35 H 11.154285 12.180984 12.101138 10.975352 9.830813 36 H 6.252443 7.325324 7.314283 6.223413 4.923615 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300024 9.451079 9.560136 8.541037 7.253111 43 H 7.708937 8.959676 9.316907 8.507566 7.182069 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836392 4.164470 0.000000 34 H 11.984579 5.223719 3.852471 0.000000 35 H 13.308258 6.126479 7.329374 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821532 37 H 6.598421 10.681201 7.211781 6.970733 10.070354 38 H 4.576424 12.486599 9.235741 8.839569 11.427267 39 H 2.672291 14.623028 11.574792 11.020961 13.143180 40 H 2.674147 13.303380 11.360114 10.304225 11.102497 41 H 4.593617 10.882894 8.934952 7.896131 8.979043 42 H 10.883980 4.586868 3.829267 4.541591 6.136186 43 H 10.691769 5.131900 2.758222 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607657 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548047 6.333962 4.960918 4.306063 0.000000 41 H 4.115067 4.805245 4.303163 4.959302 2.478216 42 H 2.668477 7.061657 8.473456 10.384589 8.879151 43 H 3.314865 6.033463 7.671582 9.781980 9.039487 41 42 43 41 H 0.000000 42 H 6.513077 0.000000 43 H 6.669574 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474490180 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000042 -0.000023 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 941 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2835 2589. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000181 0.000000059 0.000000137 2 9 -0.000001529 -0.000000397 0.000000726 3 9 -0.000000548 -0.000000225 -0.000000465 4 8 -0.000000559 -0.000000185 -0.000000019 5 1 -0.000000592 -0.000000151 0.000000270 6 7 -0.000001521 -0.000000531 -0.000000695 7 7 -0.000001214 -0.000000423 -0.000000832 8 7 -0.000000969 -0.000000373 -0.000000686 9 7 0.000000517 0.000000195 0.000000075 10 7 0.000002574 0.000000832 0.000000506 11 6 -0.000001536 -0.000000547 -0.000000823 12 6 -0.000001161 -0.000000428 -0.000000644 13 6 -0.000000589 -0.000000239 -0.000000619 14 6 -0.000000496 -0.000000181 -0.000000209 15 6 -0.000000786 -0.000000179 -0.000000021 16 6 -0.000001048 -0.000000299 0.000000281 17 6 -0.000001264 -0.000000334 0.000000441 18 6 -0.000001205 -0.000000274 0.000000359 19 6 -0.000000974 -0.000000501 0.000000050 20 6 -0.000000771 -0.000000139 -0.000000146 21 6 -0.000000101 -0.000000031 -0.000000163 22 6 0.000000176 0.000000039 0.000000036 23 6 0.000000616 0.000000225 0.000000332 24 6 0.000000762 0.000000233 0.000000242 25 6 0.000001161 0.000000376 0.000000276 26 6 0.000001444 0.000000480 0.000000398 27 6 0.000001809 0.000000572 0.000000458 28 6 0.000001895 0.000000622 0.000000382 29 6 0.000001616 0.000000525 0.000000244 30 6 0.000001249 0.000000399 0.000000199 31 6 0.000002260 0.000000745 0.000000478 32 1 -0.000001794 -0.000000631 -0.000000916 33 1 -0.000001022 -0.000000354 -0.000000527 34 1 -0.000001072 -0.000000298 0.000000389 35 1 -0.000001415 -0.000000394 0.000000485 36 1 -0.000000056 -0.000000022 -0.000000225 37 1 0.000000775 0.000000263 0.000000414 38 1 0.000001369 0.000000459 0.000000465 39 1 0.000002012 0.000000662 0.000000575 40 1 0.000001691 0.000000537 0.000000201 41 1 0.000001042 0.000000329 0.000000096 42 1 -0.000000519 -0.000000222 -0.000000788 43 1 -0.000000409 -0.000000193 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002574 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000016 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= 5.46D-12 DEPred=-1.29D-11 R=-4.24D-01 Trust test=-4.24D-01 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.73087132D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 -0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 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0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 -0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09312 0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 -0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09799 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 -0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00000 -0.00000 3.13751 D5 -2.86446 -0.00000 0.00000 -0.00000 -0.00000 -2.86446 D6 -0.76025 -0.00000 0.00000 -0.00000 -0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 -0.00000 -0.00000 1.31340 D8 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 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0.00000 0.00000 -3.10807 D64 0.08496 -0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08437 -0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 -0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 -0.00000 0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 0.00000 0.00000 -0.00000 -0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00000 -0.00000 0.08269 D72 -3.11815 0.00000 0.00000 -0.00000 -0.00000 -3.11815 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 -0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13212 -0.00000 0.00000 0.00000 0.00000 -3.13212 D78 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D79 -3.09282 0.00000 0.00000 0.00003 0.00003 -3.09279 D80 0.04958 0.00000 0.00000 0.00003 0.00003 0.04962 D81 0.05905 0.00000 0.00000 0.00003 0.00003 0.05908 D82 -3.08174 0.00000 0.00000 0.00003 0.00003 -3.08170 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.000540D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200593 5.357297 7.722655 2 9 0 -0.349910 7.417966 1.469599 3 9 0 2.952307 10.149495 4.814118 4 8 0 2.729731 5.925649 5.047758 5 1 0 1.785120 5.732439 4.980043 6 7 0 5.158138 6.088272 1.631986 7 7 0 4.906022 8.150107 2.525592 8 7 0 4.745842 7.199213 3.471115 9 7 0 1.882671 7.727845 8.746253 10 7 0 -0.105222 9.146644 15.942553 11 6 0 5.151704 7.433654 1.444596 12 6 0 4.894486 5.980061 2.920982 13 6 0 4.414070 7.548995 4.828429 14 6 0 2.914214 7.317103 5.135080 15 6 0 2.014237 8.094535 4.123087 16 6 0 1.193727 7.391120 3.236045 17 6 0 0.433839 8.105593 2.322577 18 6 0 0.417240 9.501116 2.306401 19 6 0 1.256609 10.199070 3.160032 20 6 0 2.045126 9.486326 4.023919 21 6 0 2.562527 7.842269 6.470884 22 6 0 2.206045 7.121809 7.593364 23 6 0 1.769404 5.504774 9.340493 24 6 0 1.643077 6.851461 9.725531 25 6 0 1.270719 7.321067 11.068398 26 6 0 1.070138 6.427767 12.128695 27 6 0 0.716186 6.893109 13.384929 28 6 0 0.558541 8.268831 13.596121 29 6 0 0.758823 9.171480 12.542720 30 6 0 1.112024 8.695792 11.291381 31 6 0 0.192536 8.752919 14.890564 32 1 0 5.339642 7.900372 0.486934 33 1 0 4.803683 5.067485 3.491981 34 1 0 1.168350 6.308373 3.198587 35 1 0 -0.298565 9.996220 1.649599 36 1 0 2.576515 8.920320 6.595971 37 1 0 1.619086 4.621717 9.947160 38 1 0 1.191675 5.359523 11.987076 39 1 0 0.562623 6.197428 14.202352 40 1 0 0.636390 10.235964 12.710052 41 1 0 1.268339 9.385564 10.469736 42 1 0 4.668004 8.597179 4.970539 43 1 0 4.998696 6.932077 5.515110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060604 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799155 4.441010 4.571678 0.966543 0.000000 6 N 6.810113 5.668602 5.611167 4.194175 4.765853 7 N 6.490654 5.410728 3.612743 4.005718 4.648600 8 N 5.286448 5.479106 3.704672 2.858753 3.632377 9 N 2.601601 7.617751 4.740274 4.200511 4.263273 10 N 9.340378 14.577880 11.584311 11.709327 11.636443 11 C 7.241156 5.501693 4.854567 4.595955 5.169856 12 C 5.540844 5.628300 4.973953 3.035177 3.737540 13 C 4.252007 5.830472 2.983213 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525935 3.617725 2.362279 2.463943 2.523165 16 C 5.027910 2.346032 3.632018 2.790917 2.478406 17 C 6.311529 1.347095 4.089987 4.177306 3.810505 18 C 7.048928 2.372398 3.624307 5.064249 4.818960 19 C 6.719479 3.629463 2.369356 4.898543 4.852067 20 C 5.545602 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803031 2.867072 2.393048 2.697841 22 C 1.769251 6.642372 4.177081 2.860971 2.989477 23 C 1.680796 8.372739 6.592479 4.418930 4.366418 24 C 2.560246 8.511952 6.059133 4.890757 4.877708 25 C 3.989368 9.735131 7.067090 6.350120 6.313193 26 C 4.673010 10.798766 8.420027 7.290133 7.217887 27 C 6.051738 11.974436 9.437324 8.631267 8.551718 28 C 6.758030 12.190233 9.294654 9.125738 9.065019 29 C 6.313456 11.265794 8.093157 8.402046 8.371044 30 C 5.006630 10.011867 6.888746 7.019509 7.004820 31 C 8.181777 13.498098 10.540471 10.550434 10.482273 32 H 8.287129 5.793906 5.429774 5.613580 6.125569 33 H 4.975808 6.014508 5.567986 2.730964 3.430484 34 H 4.736799 2.554547 4.532843 2.450270 1.971215 35 H 8.040361 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091036 2.197064 3.374685 3.660617 37 H 2.414053 9.141389 7.660414 5.190175 5.092497 38 H 4.382147 10.827327 8.803124 7.130236 7.042000 39 H 6.736115 12.823628 10.462714 9.411526 9.314596 40 H 7.149983 11.630206 8.229017 9.037237 9.019665 41 H 4.964120 9.353750 5.950240 6.595797 6.614311 42 H 4.915190 6.231098 2.319002 3.301506 4.064215 43 H 3.896481 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001855 6.929327 6.025303 0.000000 10 N 15.551493 14.356897 13.522650 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516454 12 C 1.320126 2.205802 1.345761 6.786719 14.303343 13 C 3.592297 2.430310 1.440389 4.667902 12.103728 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484952 3.304165 2.947598 4.639551 12.053995 16 C 4.470680 3.855119 3.565054 5.563310 12.892806 17 C 5.183194 4.477010 4.553464 6.595864 13.670337 18 C 5.880344 4.692807 5.039058 6.838397 13.650760 19 C 5.869882 4.233082 4.612013 6.140421 12.897869 20 C 5.192202 3.495024 3.581947 5.041735 12.115825 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732093 5.833488 4.842468 1.342015 8.896677 23 C 8.440680 7.954812 6.795580 2.303909 7.769468 24 C 8.856838 8.010768 6.990407 1.335829 6.853888 25 C 10.279965 9.321066 8.355240 2.435634 5.383617 26 C 11.269778 10.483322 9.437140 3.713667 4.829004 27 C 12.590090 11.707261 10.705864 4.855387 3.506361 28 C 13.001987 11.894171 11.008783 5.056402 2.591694 29 C 12.161590 10.889689 10.103474 4.214295 3.507998 30 C 10.792317 9.567196 8.752196 2.829928 4.828908 31 C 14.406507 13.246617 12.391546 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573979 13.991198 34 H 4.291980 4.220794 3.696798 5.770768 13.118172 35 H 6.711779 5.591353 6.048736 7.763106 14.319486 36 H 6.271078 4.752664 4.175274 2.554825 9.726331 37 H 9.155206 8.850602 7.639323 3.340612 7.706682 38 H 11.112686 10.540560 9.409472 4.073004 5.627613 39 H 13.384498 12.610503 11.561243 5.818395 3.488867 40 H 12.663850 11.238496 10.557812 4.853409 3.490797 41 H 10.203357 8.824314 8.115038 2.468973 5.647608 42 H 4.204853 2.496857 2.051497 4.771775 11.977924 43 H 3.976944 3.229458 2.076828 4.558853 11.818877 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177892 3.769866 2.560141 1.561567 0.000000 16 C 4.344731 3.973156 3.596001 2.563570 1.398167 17 C 4.845679 4.977283 4.736173 3.831991 2.395750 18 C 5.237581 5.728984 5.113320 4.359612 2.798074 19 C 5.075629 5.575960 4.447021 3.867067 2.435270 20 C 4.529591 4.650722 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825064 5.510213 3.564088 2.565697 3.609128 23 C 8.803734 7.155568 5.615321 4.720235 5.829934 24 C 9.012396 7.591632 5.669794 4.785900 5.750684 25 C 10.377490 9.017226 6.990696 6.156732 7.027689 26 C 11.481331 9.980383 8.107584 7.287124 8.231597 27 C 12.749022 11.304248 9.344422 8.548163 9.429214 28 C 13.017458 11.747232 9.604983 8.834262 9.585812 29 C 12.061750 10.948366 8.689280 7.934580 8.580565 30 C 10.717797 9.578402 7.347680 6.561151 7.249823 31 C 14.391937 13.155530 10.978039 10.229299 10.940321 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845309 3.366103 4.164413 34 H 4.495537 3.750859 3.837998 2.795637 2.181880 35 H 6.026127 6.686832 6.188925 5.445016 3.883761 36 H 5.947978 5.246299 2.895055 2.195119 2.667065 37 H 9.627044 7.870230 6.525512 5.665560 6.792381 38 H 11.451102 9.812743 8.150083 7.331378 8.366554 39 H 13.614267 12.086422 10.224031 9.433932 10.358464 40 H 12.455982 11.492170 9.143886 8.431395 8.956570 41 H 10.017167 9.040469 6.715129 5.953653 6.519438 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541374 4.670022 4.969603 4.268685 2.993037 22 C 4.481466 5.647100 6.067364 5.479543 4.284598 23 C 6.415137 7.602575 8.202289 7.778012 6.647913 24 C 6.527370 7.605184 7.972881 7.379811 6.293849 25 C 7.833044 8.820728 9.069379 8.415780 7.410313 26 C 8.945531 9.968948 10.312575 9.731105 8.717384 27 C 10.172310 11.132182 11.385291 10.759644 9.804049 28 C 10.416573 11.275415 11.357653 10.636027 9.763160 29 C 9.485411 10.280713 10.247321 9.451908 8.621119 30 C 8.160715 9.013751 9.047714 8.270404 7.369642 31 C 11.776446 12.586960 12.608388 11.867139 11.047803 32 H 5.000557 5.242004 5.486609 5.394499 5.087175 33 H 4.300764 5.449142 6.348509 6.247007 5.236292 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686669 37 H 7.272523 8.466196 9.145172 8.792233 7.676635 38 H 8.983759 10.075603 10.557842 10.066883 9.009482 39 H 11.049121 12.032736 12.347030 11.765525 10.798851 40 H 9.907601 10.605619 10.431874 9.570210 8.831501 41 H 7.503976 8.289205 8.208396 7.354842 6.493236 42 H 4.066159 5.018119 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019872 4.726648 3.019099 2.506586 1.400873 27 C 7.218995 5.984498 4.403885 3.775190 2.420118 28 C 7.413967 6.329536 5.216950 4.262233 2.791923 29 C 6.472044 5.549030 4.971948 3.755124 2.420680 30 C 5.105844 4.165289 3.797461 2.476987 1.401704 31 C 8.794154 7.743634 6.621197 5.691853 4.221567 32 H 6.597227 7.805571 9.842307 10.005822 11.351613 33 H 4.647157 5.271557 6.603269 7.213123 8.658092 34 H 3.873564 4.588306 6.223347 6.566681 7.935361 35 H 6.005842 7.061420 9.143272 8.881450 9.916293 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202551 4.841416 2.712798 2.746677 2.167458 39 H 8.153571 6.872703 5.057051 4.651567 3.403768 40 H 6.954638 6.192114 5.917923 4.623381 3.405000 41 H 4.477443 3.778544 4.072688 2.667574 2.149547 42 H 2.693317 3.888080 6.087803 5.899801 7.096048 43 H 2.770717 3.486264 5.205678 5.384637 6.699861 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487106 13.738603 13.958706 12.959229 11.629339 33 H 9.506973 10.858681 11.417683 10.729378 9.360747 34 H 8.931446 10.213126 10.598301 9.781510 8.437787 35 H 11.154310 12.181009 12.101152 10.975352 9.830810 36 H 6.252441 7.325323 7.314284 6.223417 4.923618 37 H 2.884832 4.218140 5.266983 5.308233 4.319969 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145392 1.084122 42 H 8.300010 9.451067 9.560134 8.541045 7.253120 43 H 7.708917 8.959657 9.316900 8.507571 7.182076 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836386 4.164470 0.000000 34 H 11.984588 5.223715 3.852471 0.000000 35 H 13.308273 6.126480 7.329375 4.260448 0.000000 36 H 8.632013 6.781998 5.425806 4.510812 5.821533 37 H 6.598418 10.681199 7.211775 6.970740 10.070362 38 H 4.576424 12.486586 9.235720 8.839593 11.427301 39 H 2.672291 14.623017 11.574774 11.020983 13.143214 40 H 2.674147 13.303390 11.360120 10.304219 11.102488 41 H 4.593617 10.882906 8.934961 7.896120 8.979025 42 H 10.883977 4.586868 3.829267 4.541589 6.136185 43 H 10.691762 5.131900 2.758222 4.519606 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607653 2.210949 0.000000 39 H 8.326280 4.658931 2.450559 0.000000 40 H 6.548052 6.333959 4.960918 4.306063 0.000000 41 H 4.115073 4.805242 4.303163 4.959302 2.478216 42 H 2.668478 7.061654 8.473433 10.384571 8.879166 43 H 3.314865 6.033457 7.671550 9.781954 9.039500 41 42 43 41 H 0.000000 42 H 6.513097 0.000000 43 H 6.669594 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167523 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473112151 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000031 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3462 1164. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1711 224. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000177 0.000000077 0.000000180 2 9 -0.000001546 -0.000000410 0.000000718 3 9 -0.000000506 -0.000000175 -0.000000415 4 8 -0.000000561 -0.000000144 -0.000000011 5 1 -0.000000605 -0.000000166 0.000000274 6 7 -0.000001519 -0.000000515 -0.000000719 7 7 -0.000001217 -0.000000433 -0.000000782 8 7 -0.000000980 -0.000000319 -0.000000698 9 7 0.000000500 0.000000159 0.000000112 10 7 0.000002572 0.000000827 0.000000488 11 6 -0.000001542 -0.000000606 -0.000000806 12 6 -0.000001157 -0.000000406 -0.000000648 13 6 -0.000000544 -0.000000228 -0.000000645 14 6 -0.000000534 -0.000000199 -0.000000227 15 6 -0.000000781 -0.000000240 -0.000000019 16 6 -0.000001022 -0.000000316 0.000000316 17 6 -0.000001241 -0.000000327 0.000000459 18 6 -0.000001266 -0.000000342 0.000000325 19 6 -0.000001001 -0.000000273 0.000000005 20 6 -0.000000765 -0.000000297 -0.000000149 21 6 -0.000000113 -0.000000025 -0.000000085 22 6 0.000000176 0.000000019 0.000000002 23 6 0.000000635 0.000000209 0.000000288 24 6 0.000000808 0.000000277 0.000000148 25 6 0.000001149 0.000000373 0.000000265 26 6 0.000001420 0.000000479 0.000000429 27 6 0.000001793 0.000000561 0.000000451 28 6 0.000001887 0.000000610 0.000000403 29 6 0.000001639 0.000000520 0.000000236 30 6 0.000001265 0.000000420 0.000000206 31 6 0.000002272 0.000000743 0.000000478 32 1 -0.000001797 -0.000000630 -0.000000909 33 1 -0.000001019 -0.000000369 -0.000000533 34 1 -0.000001065 -0.000000284 0.000000384 35 1 -0.000001397 -0.000000385 0.000000488 36 1 -0.000000054 -0.000000046 -0.000000227 37 1 0.000000777 0.000000286 0.000000394 38 1 0.000001352 0.000000470 0.000000472 39 1 0.000002004 0.000000667 0.000000568 40 1 0.000001699 0.000000544 0.000000205 41 1 0.000001050 0.000000324 0.000000106 42 1 -0.000000534 -0.000000235 -0.000000789 43 1 -0.000000408 -0.000000194 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002572 RMS 0.000000790 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 0.000000015 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= 2.96D-11 DEPred=-2.00D-12 R=-1.48D+01 Trust test=-1.48D+01 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-4.46106770D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609782D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 -0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 0.00000 0.00000 -0.00000 -0.00000 2.15435 A43 2.22801 -0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 -0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 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0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.894685D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200620 5.357295 7.722661 2 9 0 -0.349923 7.417935 1.469620 3 9 0 2.952294 10.149495 4.814113 4 8 0 2.729751 5.925647 5.047761 5 1 0 1.785141 5.732430 4.980052 6 7 0 5.158138 6.088292 1.631975 7 7 0 4.906014 8.150124 2.525585 8 7 0 4.745844 7.199228 3.471108 9 7 0 1.882680 7.727843 8.746254 10 7 0 -0.105241 9.146653 15.942543 11 6 0 5.151695 7.433674 1.444587 12 6 0 4.894493 5.980078 2.920972 13 6 0 4.414076 7.549007 4.828423 14 6 0 2.914223 7.317102 5.135082 15 6 0 2.014235 8.094526 4.123092 16 6 0 1.193724 7.391104 3.236057 17 6 0 0.433827 8.105570 2.322591 18 6 0 0.417219 9.501092 2.306411 19 6 0 1.256588 10.199054 3.160036 20 6 0 2.045115 9.486318 4.023920 21 6 0 2.562537 7.842267 6.470886 22 6 0 2.206060 7.121807 7.593367 23 6 0 1.769425 5.504772 9.340498 24 6 0 1.643087 6.851459 9.725532 25 6 0 1.270722 7.321067 11.068398 26 6 0 1.070067 6.427764 12.128678 27 6 0 0.716110 6.893108 13.384910 28 6 0 0.558533 8.268835 13.596116 29 6 0 0.758888 9.171488 12.542732 30 6 0 1.112094 8.695797 11.291395 31 6 0 0.192523 8.752926 14.890557 32 1 0 5.339625 7.900395 0.486924 33 1 0 4.803700 5.067500 3.491971 34 1 0 1.168355 6.308356 3.198601 35 1 0 -0.298593 9.996190 1.649613 36 1 0 2.576519 8.920319 6.595972 37 1 0 1.619117 4.621714 9.947166 38 1 0 1.191545 5.359514 11.987048 39 1 0 0.562488 6.197423 14.202319 40 1 0 0.636509 10.235976 12.710075 41 1 0 1.268465 9.385572 10.469763 42 1 0 4.668002 8.597193 4.970533 43 1 0 4.998710 6.932093 5.515101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060597 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951203 4.236155 0.000000 5 H 2.799152 4.441009 4.571679 0.966543 0.000000 6 N 6.810119 5.668602 5.611160 4.194176 4.765854 7 N 6.490658 5.410733 3.612736 4.005720 4.648602 8 N 5.286453 5.479108 3.704667 2.858755 3.632378 9 N 2.601601 7.617740 4.740275 4.200511 4.263269 10 N 9.340380 14.577855 11.584307 11.709327 11.636437 11 C 7.241160 5.501697 4.854560 4.595957 5.169858 12 C 5.540850 5.628300 4.973948 3.035177 3.737540 13 C 4.252011 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617724 2.362279 2.463943 2.523165 16 C 5.027905 2.346032 3.632018 2.790917 2.478405 17 C 6.311523 1.347095 4.089987 4.177306 3.810504 18 C 7.048924 2.372397 3.624307 5.064249 4.818961 19 C 6.719477 3.629463 2.369356 4.898543 4.852067 20 C 5.545601 4.066800 1.373748 3.767672 3.882454 21 C 2.805888 5.803029 2.867073 2.393048 2.697841 22 C 1.769250 6.642365 4.177082 2.860971 2.989474 23 C 1.680796 8.372726 6.592480 4.418931 4.366413 24 C 2.560247 8.511937 6.059134 4.890757 4.877703 25 C 3.989369 9.735112 7.067090 6.350120 6.313188 26 C 4.673012 10.798719 8.420031 7.290134 7.217872 27 C 6.051740 11.974389 9.437326 8.631267 8.551704 28 C 6.758032 12.190211 9.294651 9.125738 9.065014 29 C 6.313457 11.265799 8.093150 8.402046 8.371048 30 C 5.006630 10.011877 6.888741 7.019509 7.004826 31 C 8.181778 13.498074 10.540467 10.550434 10.482268 32 H 8.287134 5.793912 5.429766 5.613582 6.125571 33 H 4.975816 6.014505 5.567983 2.730964 3.430483 34 H 4.736793 2.554546 4.532843 2.450269 1.971214 35 H 8.040356 2.585040 4.539365 6.106358 5.797709 36 H 3.755778 6.091035 2.197066 3.374685 3.660617 37 H 2.414053 9.141376 7.660415 5.190175 5.092492 38 H 4.382150 10.827258 8.803133 7.130237 7.041975 39 H 6.736117 12.823564 10.462717 9.411526 9.314576 40 H 7.149984 11.630229 8.229006 9.037237 9.019675 41 H 4.964121 9.353788 5.950229 6.595797 6.614327 42 H 4.915192 6.231101 2.319001 3.301506 4.064215 43 H 3.896487 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929329 6.025306 0.000000 10 N 15.551498 14.356897 13.522655 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205803 1.345761 6.786723 14.303351 13 C 3.592297 2.430310 1.440389 4.667906 12.103733 14 C 4.337844 3.386832 2.477406 3.778009 11.369505 15 C 4.484949 3.304165 2.947598 4.639547 12.053986 16 C 4.470680 3.855123 3.565055 5.563302 12.892791 17 C 5.183192 4.477013 4.553465 6.595855 13.670316 18 C 5.880339 4.692806 5.039056 6.838389 13.650739 19 C 5.869875 4.233078 4.612009 6.140416 12.897853 20 C 5.192196 3.495020 3.581943 5.041732 12.115815 21 C 5.764428 4.599137 3.765501 2.377520 9.926266 22 C 6.732095 5.833489 4.842470 1.342015 8.896677 23 C 8.440687 7.954817 6.795586 2.303909 7.769471 24 C 8.856844 8.010772 6.990413 1.335829 6.853889 25 C 10.279972 9.321069 8.355246 2.435633 5.383617 26 C 11.269798 10.483339 9.437161 3.713668 4.829004 27 C 12.590108 11.707276 10.705883 4.855388 3.506361 28 C 13.001992 11.894172 11.008789 5.056402 2.591694 29 C 12.161584 10.889677 10.103464 4.214293 3.507998 30 C 10.792309 9.567183 8.752185 2.829925 4.828909 31 C 14.406512 13.246618 12.391551 6.454446 1.162050 32 H 2.151231 2.099171 3.122429 8.955265 16.433985 33 H 2.151099 3.232173 2.132615 6.573985 13.991209 34 H 4.291983 4.220800 3.696802 5.770759 13.118157 35 H 6.711773 5.591352 6.048734 7.763097 14.319461 36 H 6.271077 4.752662 4.175273 2.554824 9.726328 37 H 9.155213 8.850606 7.639328 3.340613 7.706688 38 H 11.112719 10.540591 9.409507 4.073008 5.627612 39 H 13.384524 12.610526 11.561271 5.818396 3.488867 40 H 12.663835 11.238473 10.557792 4.853406 3.490798 41 H 10.203338 8.824287 8.115013 2.468969 5.647608 42 H 4.204853 2.496856 2.051497 4.771778 11.977928 43 H 3.976945 3.229458 2.076828 4.558861 11.818889 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769864 2.560141 1.561567 0.000000 16 C 4.344733 3.973155 3.596002 2.563570 1.398167 17 C 4.845680 4.977281 4.736174 3.831991 2.395749 18 C 5.237577 5.728980 5.113320 4.359612 2.798073 19 C 5.075623 5.575954 4.447021 3.867067 2.435270 20 C 4.529585 4.650717 3.164234 2.587571 1.395662 21 C 5.668718 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510216 3.564091 2.565697 3.609126 23 C 8.803739 7.155576 5.615327 4.720236 5.829930 24 C 9.012400 7.591639 5.669800 4.785901 5.750679 25 C 10.377493 9.017234 6.990702 6.156732 7.027683 26 C 11.481347 9.980406 8.107608 7.287127 8.231583 27 C 12.749037 11.304269 9.344443 8.548165 9.429200 28 C 13.017461 11.747240 9.604988 8.834261 9.585804 29 C 12.061740 10.948360 8.689269 7.934576 8.580564 30 C 10.717787 9.578394 7.347667 6.561147 7.249824 31 C 14.391939 13.155537 10.978045 10.229298 10.940312 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845310 3.366102 4.164410 34 H 4.495543 3.750860 3.838000 2.795637 2.181880 35 H 6.026123 6.686827 6.188925 5.445016 3.883761 36 H 5.947975 5.246298 2.895055 2.195119 2.667065 37 H 9.627049 7.870238 6.525517 5.665560 6.792377 38 H 11.451131 9.812780 8.150122 7.331385 8.366535 39 H 13.614289 12.086451 10.224062 9.433935 10.358446 40 H 12.455963 11.492155 9.143864 8.431389 8.956574 41 H 10.017144 9.040448 6.715098 5.953646 6.519448 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765267 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541372 4.670020 4.969602 4.268685 2.993037 22 C 4.481461 5.647095 6.067359 5.479541 4.284596 23 C 6.415129 7.602565 8.202281 7.778007 6.647910 24 C 6.527361 7.605172 7.972871 7.379805 6.293845 25 C 7.833032 8.820713 9.069365 8.415770 7.410308 26 C 8.945503 9.968910 10.312540 9.731082 8.717371 27 C 10.172282 11.132145 11.385256 10.759621 9.804036 28 C 10.416559 11.275397 11.357635 10.636014 9.763151 29 C 9.485413 10.280717 10.247324 9.451909 8.621117 30 C 8.160720 9.013759 9.047722 8.270408 7.369643 31 C 11.776431 12.586940 12.608369 11.867124 11.047794 32 H 5.000560 5.242006 5.486606 5.394492 5.087169 33 H 4.300761 5.449138 6.348504 6.247001 5.236288 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395629 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837376 3.896541 2.686670 37 H 7.272514 8.466186 9.145164 8.792228 7.676632 38 H 8.983719 10.075549 10.557792 10.066852 9.009467 39 H 11.049084 12.032686 12.346982 11.765494 10.798834 40 H 9.907613 10.605637 10.431891 9.570219 8.831503 41 H 7.503998 8.289236 8.208427 7.354862 6.493244 42 H 4.066161 5.018121 5.097425 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019100 2.506587 1.400873 27 C 7.218997 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216953 4.262233 2.791924 29 C 6.472039 5.549028 4.971951 3.755124 2.420680 30 C 5.105840 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842312 10.005825 11.351615 33 H 4.647158 5.271561 6.603279 7.213132 8.658103 34 H 3.873562 4.588301 6.223338 6.566671 7.935349 35 H 6.005841 7.061415 9.143263 8.881438 9.916277 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202558 4.841420 2.712798 2.746678 2.167458 39 H 8.153574 6.872705 5.057052 4.651567 3.403768 40 H 6.954632 6.192111 5.917925 4.623381 3.405000 41 H 4.477435 3.778541 4.072691 2.667574 2.149547 42 H 2.693317 3.888082 6.087808 5.899806 7.096053 43 H 2.770719 3.486269 5.205688 5.384648 6.699873 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487121 13.738615 13.958707 12.959218 11.629327 33 H 9.507000 10.858705 11.417694 10.729375 9.360743 34 H 8.931416 10.213097 10.598287 9.781512 8.437793 35 H 11.154268 12.180966 12.101131 10.975357 9.830820 36 H 6.252445 7.325325 7.314282 6.223410 4.923611 37 H 2.884834 4.218144 5.266989 5.308239 4.319975 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300036 9.451089 9.560138 8.541030 7.253102 43 H 7.708954 8.959691 9.316912 8.507560 7.182061 31 32 33 34 35 31 C 0.000000 32 H 15.319402 0.000000 33 H 12.836397 4.164470 0.000000 34 H 11.984574 5.223722 3.852469 0.000000 35 H 13.308249 6.126476 7.329370 4.260449 0.000000 36 H 8.632010 6.781995 5.425806 4.510810 5.821532 37 H 6.598424 10.681203 7.211785 6.970730 10.070352 38 H 4.576424 12.486612 9.235760 8.839550 11.427241 39 H 2.672291 14.623037 11.574808 11.020944 13.143156 40 H 2.674147 13.303369 11.360108 10.304232 11.102510 41 H 4.593617 10.882883 8.934943 7.896143 8.979063 42 H 10.883981 4.586867 3.829268 4.541591 6.136186 43 H 10.691774 5.131900 2.758223 4.519607 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607661 2.210947 0.000000 39 H 8.326284 4.658933 2.450558 0.000000 40 H 6.548041 6.333966 4.960918 4.306063 0.000000 41 H 4.115060 4.805248 4.303163 4.959302 2.478216 42 H 2.668476 7.061658 8.473476 10.384605 8.879136 43 H 3.314866 6.033465 7.671610 9.782002 9.039474 41 42 43 41 H 0.000000 42 H 6.513057 0.000000 43 H 6.669554 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167521 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475277510 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000061 -0.000034 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2828 91. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1951 1834. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000155 0.000000076 0.000000195 2 9 -0.000001517 -0.000000405 0.000000709 3 9 -0.000000512 -0.000000217 -0.000000450 4 8 -0.000000574 -0.000000211 -0.000000025 5 1 -0.000000561 -0.000000144 0.000000252 6 7 -0.000001514 -0.000000537 -0.000000737 7 7 -0.000001225 -0.000000490 -0.000000851 8 7 -0.000000949 -0.000000409 -0.000000689 9 7 0.000000550 0.000000188 -0.000000019 10 7 0.000002577 0.000000837 0.000000520 11 6 -0.000001520 -0.000000467 -0.000000856 12 6 -0.000001179 -0.000000397 -0.000000572 13 6 -0.000000649 -0.000000254 -0.000000602 14 6 -0.000000459 -0.000000113 -0.000000162 15 6 -0.000000741 -0.000000268 0.000000047 16 6 -0.000001043 -0.000000253 0.000000258 17 6 -0.000001305 -0.000000349 0.000000427 18 6 -0.000001198 -0.000000343 0.000000334 19 6 -0.000000973 -0.000000355 0.000000060 20 6 -0.000000803 -0.000000171 -0.000000141 21 6 -0.000000126 -0.000000077 -0.000000194 22 6 0.000000186 0.000000094 0.000000077 23 6 0.000000621 0.000000219 0.000000274 24 6 0.000000707 0.000000221 0.000000293 25 6 0.000001178 0.000000397 0.000000292 26 6 0.000001453 0.000000465 0.000000379 27 6 0.000001798 0.000000649 0.000000498 28 6 0.000001903 0.000000605 0.000000375 29 6 0.000001594 0.000000520 0.000000301 30 6 0.000001252 0.000000379 0.000000185 31 6 0.000002264 0.000000724 0.000000414 32 1 -0.000001788 -0.000000635 -0.000000931 33 1 -0.000001027 -0.000000355 -0.000000506 34 1 -0.000001090 -0.000000300 0.000000399 35 1 -0.000001439 -0.000000400 0.000000483 36 1 -0.000000054 -0.000000027 -0.000000233 37 1 0.000000778 0.000000252 0.000000434 38 1 0.000001388 0.000000440 0.000000446 39 1 0.000002017 0.000000667 0.000000562 40 1 0.000001691 0.000000525 0.000000196 41 1 0.000001037 0.000000333 0.000000087 42 1 -0.000000494 -0.000000228 -0.000000790 43 1 -0.000000409 -0.000000186 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002577 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000021 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= -3.68D-11 DEPred=-6.89D-12 R= 5.34D+00 Trust test= 5.34D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-6.85038103D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 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2.25318 A8 1.95706 0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 -0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 -0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15435 -0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 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2.09501 A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00001 -0.00001 3.13751 D5 -2.86446 0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 -0.00000 0.00000 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0.00912 D27 -3.08017 0.00000 0.00000 0.00000 0.00000 -3.08017 D28 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00794 D29 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D30 1.14861 -0.00000 0.00000 -0.00000 -0.00000 1.14861 D31 -0.97064 -0.00000 0.00000 -0.00000 -0.00000 -0.97064 D32 -3.01505 -0.00000 0.00000 -0.00000 -0.00000 -3.01505 D33 -3.04476 -0.00000 0.00000 -0.00000 -0.00000 -3.04476 D34 1.11917 -0.00000 0.00000 -0.00000 -0.00000 1.11917 D35 -0.92523 0.00000 0.00000 -0.00000 -0.00000 -0.92524 D36 -0.95396 -0.00000 0.00000 -0.00000 -0.00000 -0.95396 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16557 0.00000 0.00000 -0.00000 -0.00000 1.16557 D39 -0.04179 0.00000 0.00000 -0.00000 -0.00000 -0.04179 D40 -3.12766 0.00000 0.00000 -0.00000 -0.00000 -3.12766 D41 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 D42 -1.08076 -0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17969 -0.00000 0.00000 -0.00000 -0.00000 -2.17969 D44 1.01763 -0.00000 0.00000 -0.00000 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-3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08437 -0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 -0.00000 -0.00000 3.05114 D69 3.06302 -0.00000 0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 -0.00000 -0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00000 -0.00000 0.08269 D72 -3.11815 -0.00000 0.00000 -0.00001 -0.00001 -3.11816 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13213 -0.00000 0.00000 0.00001 0.00001 -3.13212 D78 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00026 D79 -3.09285 0.00000 0.00000 0.00008 0.00008 -3.09278 D80 0.04955 0.00000 0.00000 0.00007 0.00007 0.04963 D81 0.05901 0.00000 0.00000 0.00008 0.00008 0.05909 D82 -3.08177 0.00000 0.00000 0.00008 0.00008 -3.08169 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-9.202847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200589 5.357297 7.722654 2 9 0 -0.349909 7.417970 1.469598 3 9 0 2.952310 10.149495 4.814118 4 8 0 2.729729 5.925649 5.047757 5 1 0 1.785118 5.732441 4.980041 6 7 0 5.158138 6.088268 1.631987 7 7 0 4.906024 8.150104 2.525592 8 7 0 4.745842 7.199211 3.471116 9 7 0 1.882671 7.727846 8.746253 10 7 0 -0.105220 9.146643 15.942554 11 6 0 5.151705 7.433651 1.444597 12 6 0 4.894485 5.980058 2.920983 13 6 0 4.414070 7.548994 4.828429 14 6 0 2.914214 7.317103 5.135080 15 6 0 2.014237 8.094536 4.123087 16 6 0 1.193727 7.391122 3.236045 17 6 0 0.433840 8.105597 2.322577 18 6 0 0.417242 9.501119 2.306401 19 6 0 1.256611 10.199072 3.160033 20 6 0 2.045128 9.486328 4.023919 21 6 0 2.562527 7.842269 6.470884 22 6 0 2.206044 7.121809 7.593363 23 6 0 1.769399 5.504774 9.340492 24 6 0 1.643075 6.851461 9.725530 25 6 0 1.270718 7.321068 11.068398 26 6 0 1.070148 6.427768 12.128697 27 6 0 0.716197 6.893110 13.384931 28 6 0 0.558542 8.268830 13.596121 29 6 0 0.758813 9.171479 12.542718 30 6 0 1.112014 8.695792 11.291378 31 6 0 0.192538 8.752919 14.890565 32 1 0 5.339644 7.900368 0.486934 33 1 0 4.803682 5.067482 3.491983 34 1 0 1.168349 6.308375 3.198586 35 1 0 -0.298563 9.996224 1.649600 36 1 0 2.576517 8.920320 6.595971 37 1 0 1.619080 4.621717 9.947159 38 1 0 1.191694 5.359524 11.987080 39 1 0 0.562643 6.197428 14.202356 40 1 0 0.636373 10.235962 12.710048 41 1 0 1.268320 9.385564 10.469731 42 1 0 4.668005 8.597177 4.970540 43 1 0 4.998695 6.932075 5.515111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060603 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799155 4.441009 4.571678 0.966543 0.000000 6 N 6.810113 5.668603 5.611168 4.194174 4.765852 7 N 6.490654 5.410728 3.612744 4.005717 4.648599 8 N 5.286448 5.479107 3.704672 2.858753 3.632377 9 N 2.601601 7.617751 4.740274 4.200511 4.263274 10 N 9.340378 14.577881 11.584312 11.709327 11.636444 11 C 7.241155 5.501694 4.854568 4.595955 5.169855 12 C 5.540844 5.628302 4.973953 3.035176 3.737539 13 C 4.252008 5.830472 2.983213 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525935 3.617725 2.362279 2.463943 2.523165 16 C 5.027910 2.346032 3.632017 2.790917 2.478405 17 C 6.311528 1.347095 4.089987 4.177307 3.810504 18 C 7.048927 2.372398 3.624307 5.064249 4.818960 19 C 6.719478 3.629463 2.369356 4.898543 4.852066 20 C 5.545602 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803031 2.867072 2.393048 2.697842 22 C 1.769251 6.642372 4.177081 2.860971 2.989477 23 C 1.680796 8.372739 6.592479 4.418930 4.366418 24 C 2.560246 8.511952 6.059133 4.890757 4.877709 25 C 3.989368 9.735131 7.067090 6.350120 6.313195 26 C 4.673010 10.798770 8.420026 7.290133 7.217890 27 C 6.051738 11.974441 9.437324 8.631267 8.551720 28 C 6.758030 12.190234 9.294655 9.125738 9.065020 29 C 6.313456 11.265791 8.093158 8.402046 8.371044 30 C 5.006629 10.011863 6.888747 7.019509 7.004819 31 C 8.181776 13.498099 10.540472 10.550434 10.482274 32 H 8.287129 5.793906 5.429775 5.613580 6.125568 33 H 4.975808 6.014510 5.567987 2.730964 3.430483 34 H 4.736798 2.554546 4.532843 2.450270 1.971215 35 H 8.040360 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091036 2.197064 3.374685 3.660617 37 H 2.414054 9.141388 7.660414 5.190175 5.092498 38 H 4.382146 10.827334 8.803123 7.130235 7.042003 39 H 6.736114 12.823635 10.462713 9.411526 9.314599 40 H 7.149983 11.630200 8.229019 9.037237 9.019664 41 H 4.964120 9.353742 5.950241 6.595797 6.614309 42 H 4.915191 6.231098 2.319002 3.301506 4.064215 43 H 3.896482 6.723826 3.876968 2.525771 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001855 6.929328 6.025303 0.000000 10 N 15.551492 14.356897 13.522650 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786719 14.303342 13 C 3.592297 2.430310 1.440389 4.667902 12.103728 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484953 3.304165 2.947599 4.639551 12.053996 16 C 4.470681 3.855119 3.565054 5.563310 12.892807 17 C 5.183196 4.477011 4.553465 6.595864 13.670338 18 C 5.880347 4.692808 5.039059 6.838396 13.650761 19 C 5.869884 4.233083 4.612014 6.140420 12.897869 20 C 5.192203 3.495025 3.581948 5.041734 12.115826 21 C 5.764429 4.599137 3.765501 2.377520 9.926268 22 C 6.732093 5.833488 4.842468 1.342015 8.896678 23 C 8.440679 7.954812 6.795580 2.303909 7.769467 24 C 8.856837 8.010768 6.990407 1.335829 6.853888 25 C 10.279965 9.321066 8.355240 2.435634 5.383616 26 C 11.269775 10.483320 9.437137 3.713667 4.829004 27 C 12.590088 11.707260 10.705862 4.855387 3.506361 28 C 13.001986 11.894171 11.008783 5.056403 2.591694 29 C 12.161592 10.889691 10.103476 4.214296 3.507998 30 C 10.792319 9.567199 8.752198 2.829929 4.828908 31 C 14.406507 13.246618 12.391546 6.454448 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573978 13.991197 34 H 4.291980 4.220794 3.696798 5.770768 13.118173 35 H 6.711782 5.591355 6.048738 7.763105 14.319486 36 H 6.271079 4.752665 4.175274 2.554825 9.726332 37 H 9.155206 8.850602 7.639323 3.340612 7.706680 38 H 11.112682 10.540556 9.409467 4.073003 5.627613 39 H 13.384494 12.610500 11.561239 5.818395 3.488867 40 H 12.663853 11.238499 10.557816 4.853410 3.490797 41 H 10.203361 8.824318 8.115043 2.468974 5.647608 42 H 4.204853 2.496857 2.051497 4.771775 11.977925 43 H 3.976944 3.229459 2.076827 4.558853 11.818876 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465218 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177893 3.769867 2.560141 1.561567 0.000000 16 C 4.344731 3.973157 3.596001 2.563570 1.398167 17 C 4.845680 4.977285 4.736173 3.831991 2.395750 18 C 5.237583 5.728986 5.113321 4.359612 2.798074 19 C 5.075632 5.575962 4.447022 3.867067 2.435270 20 C 4.529593 4.650723 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825064 5.510213 3.564089 2.565697 3.609128 23 C 8.803733 7.155568 5.615321 4.720235 5.829934 24 C 9.012396 7.591631 5.669794 4.785900 5.750684 25 C 10.377490 9.017226 6.990695 6.156732 7.027689 26 C 11.481329 9.980380 8.107581 7.287123 8.231598 27 C 12.749020 11.304246 9.344420 8.548163 9.429215 28 C 13.017459 11.747232 9.604982 8.834262 9.585813 29 C 12.061752 10.948367 8.689282 7.934581 8.580565 30 C 10.717799 9.578403 7.347682 6.561152 7.249822 31 C 14.391938 13.155529 10.978039 10.229299 10.940322 32 H 1.081787 3.132148 4.452946 5.275241 4.931292 33 H 3.148279 1.080315 2.845309 3.366103 4.164414 34 H 4.495537 3.750859 3.837998 2.795637 2.181880 35 H 6.026130 6.686835 6.188926 5.445016 3.883761 36 H 5.947978 5.246299 2.895055 2.195119 2.667065 37 H 9.627044 7.870230 6.525513 5.665561 6.792381 38 H 11.451098 9.812739 8.150078 7.331377 8.366556 39 H 13.614264 12.086418 10.224027 9.433931 10.358466 40 H 12.455986 11.492173 9.143890 8.431396 8.956569 41 H 10.017170 9.040472 6.715134 5.953654 6.519436 42 H 3.744334 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541374 4.670022 4.969602 4.268685 2.993037 22 C 4.481466 5.647100 6.067363 5.479543 4.284597 23 C 6.415137 7.602574 8.202289 7.778011 6.647913 24 C 6.527370 7.605184 7.972881 7.379810 6.293849 25 C 7.833044 8.820728 9.069379 8.415779 7.410313 26 C 8.945534 9.968951 10.312578 9.731106 8.717385 27 C 10.172313 11.132185 11.385294 10.759646 9.804050 28 C 10.416574 11.275416 11.357653 10.636027 9.763160 29 C 9.485410 10.280711 10.247318 9.451906 8.621118 30 C 8.160713 9.013748 9.047711 8.270401 7.369641 31 C 11.776447 12.586961 12.608389 11.867139 11.047804 32 H 5.000557 5.242005 5.486611 5.394502 5.087176 33 H 4.300765 5.449144 6.348511 6.247008 5.236293 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896540 2.686669 37 H 7.272522 8.466195 9.145171 8.792232 7.676635 38 H 8.983764 10.075608 10.557847 10.066886 9.009483 39 H 11.049125 12.032741 12.347035 11.765528 10.798852 40 H 9.907598 10.605614 10.431869 9.570206 8.831500 41 H 7.503971 8.289198 8.208389 7.354837 6.493233 42 H 4.066159 5.018119 5.097424 4.181102 2.926801 43 H 4.458997 5.692744 6.155121 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019871 4.726648 3.019098 2.506586 1.400873 27 C 7.218995 5.984497 4.403885 3.775190 2.420118 28 C 7.413968 6.329536 5.216950 4.262232 2.791923 29 C 6.472045 5.549031 4.971948 3.755124 2.420680 30 C 5.105845 4.165290 3.797461 2.476987 1.401704 31 C 8.794155 7.743634 6.621196 5.691852 4.221567 32 H 6.597227 7.805571 9.842307 10.005822 11.351613 33 H 4.647157 5.271556 6.603268 7.213122 8.658091 34 H 3.873564 4.588306 6.223347 6.566682 7.935362 35 H 6.005842 7.061419 9.143271 8.881449 9.916292 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202550 4.841415 2.712797 2.746676 2.167458 39 H 8.153570 6.872702 5.057050 4.651566 3.403768 40 H 6.954640 6.192115 5.917922 4.623381 3.405000 41 H 4.477445 3.778545 4.072688 2.667574 2.149547 42 H 2.693318 3.888081 6.087804 5.899802 7.096048 43 H 2.770717 3.486264 5.205678 5.384637 6.699860 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487104 13.738601 13.958706 12.959231 11.629341 33 H 9.506970 10.858678 11.417682 10.729379 9.360749 34 H 8.931449 10.213129 10.598301 9.781508 8.437785 35 H 11.154313 12.181012 12.101152 10.975348 9.830805 36 H 6.252441 7.325323 7.314285 6.223418 4.923620 37 H 2.884832 4.218140 5.266982 5.308232 4.319968 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145392 1.084122 42 H 8.300008 9.451065 9.560134 8.541048 7.253124 43 H 7.708912 8.959653 9.316899 8.507573 7.182079 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836384 4.164470 0.000000 34 H 11.984589 5.223715 3.852472 0.000000 35 H 13.308273 6.126483 7.329377 4.260448 0.000000 36 H 8.632014 6.781999 5.425806 4.510812 5.821532 37 H 6.598417 10.681199 7.211775 6.970740 10.070360 38 H 4.576424 12.486582 9.235715 8.839598 11.427307 39 H 2.672291 14.623015 11.574770 11.020987 13.143219 40 H 2.674147 13.303394 11.360123 10.304216 11.102481 41 H 4.593617 10.882910 8.934964 7.896116 8.979017 42 H 10.883977 4.586868 3.829267 4.541589 6.136186 43 H 10.691761 5.131900 2.758221 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607651 2.210949 0.000000 39 H 8.326279 4.658930 2.450559 0.000000 40 H 6.548054 6.333958 4.960919 4.306063 0.000000 41 H 4.115076 4.805242 4.303163 4.959302 2.478216 42 H 2.668478 7.061655 8.473428 10.384567 8.879171 43 H 3.314865 6.033457 7.671542 9.781948 9.039505 41 42 43 41 H 0.000000 42 H 6.513104 0.000000 43 H 6.669600 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167523 0.0585082 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6472789357 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000070 0.000039 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2765. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2153 1859. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2765. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2586 1219. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000192 0.000000073 0.000000160 2 9 -0.000001550 -0.000000406 0.000000724 3 9 -0.000000526 -0.000000175 -0.000000421 4 8 -0.000000557 -0.000000131 -0.000000008 5 1 -0.000000617 -0.000000168 0.000000280 6 7 -0.000001522 -0.000000517 -0.000000686 7 7 -0.000001206 -0.000000395 -0.000000769 8 7 -0.000000998 -0.000000300 -0.000000710 9 7 0.000000481 0.000000142 0.000000161 10 7 0.000002567 0.000000829 0.000000490 11 6 -0.000001557 -0.000000637 -0.000000790 12 6 -0.000001144 -0.000000433 -0.000000679 13 6 -0.000000511 -0.000000215 -0.000000657 14 6 -0.000000562 -0.000000238 -0.000000211 15 6 -0.000000796 -0.000000195 -0.000000054 16 6 -0.000001022 -0.000000335 0.000000328 17 6 -0.000001234 -0.000000345 0.000000465 18 6 -0.000001294 -0.000000349 0.000000315 19 6 -0.000000991 -0.000000238 0.000000005 20 6 -0.000000729 -0.000000335 -0.000000131 21 6 -0.000000110 -0.000000012 -0.000000061 22 6 0.000000174 0.000000006 -0.000000039 23 6 0.000000640 0.000000209 0.000000307 24 6 0.000000851 0.000000299 0.000000114 25 6 0.000001134 0.000000362 0.000000253 26 6 0.000001406 0.000000479 0.000000449 27 6 0.000001794 0.000000547 0.000000432 28 6 0.000001877 0.000000627 0.000000424 29 6 0.000001651 0.000000506 0.000000227 30 6 0.000001266 0.000000438 0.000000220 31 6 0.000002284 0.000000733 0.000000462 32 1 -0.000001800 -0.000000627 -0.000000901 33 1 -0.000001017 -0.000000367 -0.000000547 34 1 -0.000001056 -0.000000284 0.000000377 35 1 -0.000001386 -0.000000375 0.000000485 36 1 -0.000000053 -0.000000054 -0.000000226 37 1 0.000000772 0.000000299 0.000000377 38 1 0.000001342 0.000000483 0.000000481 39 1 0.000002000 0.000000665 0.000000571 40 1 0.000001702 0.000000546 0.000000205 41 1 0.000001056 0.000000322 0.000000107 42 1 -0.000000547 -0.000000235 -0.000000789 43 1 -0.000000406 -0.000000199 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002567 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000026 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 DE= 3.18D-12 DEPred=-9.20D-12 R=-3.46D-01 Trust test=-3.46D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.23145065D-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: 0.41359 0.58641 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 -0.00000 0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.65761 -0.00000 -0.00000 0.00000 -0.00000 2.65761 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 -0.00000 0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 -0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 -0.00000 0.00000 2.54312 R12 2.72194 -0.00000 -0.00000 0.00000 -0.00000 2.72194 R13 2.53604 0.00000 -0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 -0.00000 0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 -0.00000 -0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 -0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 0.00000 2.95093 R22 2.79261 0.00000 -0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 -0.00000 0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 -0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 -0.00000 0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 -0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 -0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 -0.00000 0.00000 -0.00000 2.04443 R35 2.77891 0.00000 0.00000 -0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 -0.00000 0.00000 2.64884 R38 2.61845 -0.00000 -0.00000 0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 -0.00000 0.00000 -0.00000 2.04926 R40 2.64701 0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 0.00000 0.00000 -0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 -0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 -0.00000 0.00000 -0.00000 2.61635 R45 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R46 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 -0.00000 0.00000 1.90745 A3 1.78742 -0.00000 -0.00000 0.00000 -0.00000 1.78742 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0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.208484D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200607 5.357296 7.722658 2 9 0 -0.349917 7.417950 1.469611 3 9 0 2.952301 10.149495 4.814115 4 8 0 2.729742 5.925647 5.047760 5 1 0 1.785132 5.732434 4.980047 6 7 0 5.158138 6.088282 1.631980 7 7 0 4.906018 8.150116 2.525588 8 7 0 4.745843 7.199221 3.471111 9 7 0 1.882676 7.727844 8.746253 10 7 0 -0.105232 9.146649 15.942547 11 6 0 5.151699 7.433664 1.444591 12 6 0 4.894490 5.980070 2.920977 13 6 0 4.414074 7.549002 4.828425 14 6 0 2.914219 7.317102 5.135081 15 6 0 2.014236 8.094530 4.123090 16 6 0 1.193725 7.391111 3.236052 17 6 0 0.433832 8.105581 2.322585 18 6 0 0.417228 9.501103 2.306407 19 6 0 1.256598 10.199061 3.160035 20 6 0 2.045120 9.486322 4.023920 21 6 0 2.562533 7.842268 6.470885 22 6 0 2.206053 7.121808 7.593365 23 6 0 1.769414 5.504773 9.340495 24 6 0 1.643082 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070100 6.427766 12.128685 27 6 0 0.716146 6.893109 13.384919 28 6 0 0.558537 8.268833 13.596118 29 6 0 0.758857 9.171484 12.542726 30 6 0 1.112061 8.695795 11.291388 31 6 0 0.192529 8.752923 14.890560 32 1 0 5.339633 7.900384 0.486928 33 1 0 4.803692 5.067493 3.491976 34 1 0 1.168352 6.308364 3.198595 35 1 0 -0.298581 9.996204 1.649608 36 1 0 2.576518 8.920320 6.595971 37 1 0 1.619101 4.621715 9.947163 38 1 0 1.191606 5.359519 11.987061 39 1 0 0.562552 6.197425 14.202335 40 1 0 0.636453 10.235970 12.710064 41 1 0 1.268405 9.385568 10.469750 42 1 0 4.668004 8.597186 4.970536 43 1 0 4.998704 6.932086 5.515105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060599 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799153 4.441009 4.571678 0.966543 0.000000 6 N 6.810117 5.668603 5.611163 4.194175 4.765853 7 N 6.490657 5.410731 3.612739 4.005719 4.648600 8 N 5.286451 5.479108 3.704669 2.858754 3.632378 9 N 2.601601 7.617744 4.740275 4.200511 4.263271 10 N 9.340379 14.577865 11.584309 11.709327 11.636440 11 C 7.241158 5.501696 4.854563 4.595956 5.169856 12 C 5.540848 5.628301 4.973950 3.035177 3.737540 13 C 4.252010 5.830473 2.983212 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617725 2.362279 2.463943 2.523165 16 C 5.027907 2.346032 3.632018 2.790917 2.478405 17 C 6.311525 1.347095 4.089987 4.177306 3.810504 18 C 7.048925 2.372398 3.624307 5.064249 4.818960 19 C 6.719477 3.629463 2.369356 4.898543 4.852067 20 C 5.545601 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803030 2.867072 2.393048 2.697841 22 C 1.769251 6.642368 4.177081 2.860971 2.989475 23 C 1.680796 8.372731 6.592479 4.418930 4.366415 24 C 2.560246 8.511943 6.059133 4.890757 4.877706 25 C 3.989369 9.735119 7.067090 6.350120 6.313191 26 C 4.673011 10.798740 8.420029 7.290133 7.217879 27 C 6.051739 11.974410 9.437325 8.631267 8.551711 28 C 6.758031 12.190220 9.294653 9.125738 9.065017 29 C 6.313457 11.265795 8.093153 8.402046 8.371047 30 C 5.006630 10.011871 6.888743 7.019509 7.004823 31 C 8.181778 13.498084 10.540469 10.550434 10.482271 32 H 8.287132 5.793910 5.429770 5.613581 6.125569 33 H 4.975812 6.014507 5.567984 2.730963 3.430483 34 H 4.736795 2.554546 4.532843 2.450270 1.971214 35 H 8.040357 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091035 2.197065 3.374685 3.660617 37 H 2.414053 9.141381 7.660415 5.190175 5.092494 38 H 4.382148 10.827289 8.803129 7.130236 7.041987 39 H 6.736116 12.823592 10.462716 9.411526 9.314585 40 H 7.149983 11.630217 8.229012 9.037237 9.019670 41 H 4.964121 9.353768 5.950234 6.595797 6.614320 42 H 4.915192 6.231100 2.319001 3.301506 4.064215 43 H 3.896485 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025305 0.000000 10 N 15.551496 14.356897 13.522653 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786721 14.303347 13 C 3.592297 2.430310 1.440389 4.667905 12.103731 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484951 3.304165 2.947598 4.639548 12.053990 16 C 4.470680 3.855122 3.565055 5.563305 12.892797 17 C 5.183194 4.477013 4.553465 6.595858 13.670325 18 C 5.880342 4.692807 5.039058 6.838392 13.650748 19 C 5.869879 4.233080 4.612011 6.140417 12.897859 20 C 5.192199 3.495022 3.581945 5.041733 12.115819 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732094 5.833489 4.842469 1.342015 8.896677 23 C 8.440684 7.954815 6.795584 2.303909 7.769469 24 C 8.856841 8.010770 6.990411 1.335829 6.853888 25 C 10.279969 9.321068 8.355244 2.435634 5.383617 26 C 11.269788 10.483331 9.437151 3.713668 4.829004 27 C 12.590100 11.707269 10.705875 4.855388 3.506361 28 C 13.001990 11.894172 11.008786 5.056402 2.591694 29 C 12.161587 10.889683 10.103469 4.214294 3.507998 30 C 10.792313 9.567190 8.752191 2.829927 4.828908 31 C 14.406510 13.246618 12.391549 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573982 13.991204 34 H 4.291982 4.220798 3.696801 5.770762 13.118163 35 H 6.711777 5.591354 6.048736 7.763100 14.319471 36 H 6.271077 4.752663 4.175273 2.554824 9.726330 37 H 9.155210 8.850605 7.639326 3.340612 7.706685 38 H 11.112703 10.540577 9.409491 4.073006 5.627612 39 H 13.384511 12.610516 11.561258 5.818396 3.488867 40 H 12.663842 11.238484 10.557802 4.853407 3.490797 41 H 10.203347 8.824300 8.115025 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771777 11.977927 43 H 3.976944 3.229458 2.076828 4.558858 11.818883 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344733 3.973156 3.596001 2.563570 1.398167 17 C 4.845680 4.977282 4.736174 3.831991 2.395750 18 C 5.237580 5.728983 5.113321 4.359612 2.798074 19 C 5.075627 5.575957 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424131 22 C 6.825065 5.510215 3.564090 2.565697 3.609127 23 C 8.803737 7.155573 5.615325 4.720236 5.829931 24 C 9.012399 7.591636 5.669797 4.785901 5.750681 25 C 10.377492 9.017231 6.990699 6.156732 7.027685 26 C 11.481340 9.980395 8.107597 7.287125 8.231589 27 C 12.749030 11.304259 9.344434 8.548164 9.429206 28 C 13.017460 11.747237 9.604986 8.834262 9.585808 29 C 12.061745 10.948363 8.689275 7.934578 8.580564 30 C 10.717792 9.578398 7.347673 6.561149 7.249823 31 C 14.391939 13.155534 10.978042 10.229298 10.940316 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495541 3.750860 3.837999 2.795637 2.181880 35 H 6.026127 6.686831 6.188925 5.445016 3.883761 36 H 5.947976 5.246299 2.895055 2.195119 2.667065 37 H 9.627047 7.870235 6.525515 5.665560 6.792378 38 H 11.451118 9.812763 8.150104 7.331382 8.366544 39 H 13.614279 12.086437 10.224048 9.433933 10.358454 40 H 12.455973 11.492162 9.143875 8.431392 8.956572 41 H 10.017155 9.040458 6.715113 5.953650 6.519443 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670021 4.969602 4.268685 2.993037 22 C 4.481463 5.647097 6.067361 5.479541 4.284597 23 C 6.415132 7.602568 8.202284 7.778008 6.647911 24 C 6.527364 7.605177 7.972874 7.379807 6.293847 25 C 7.833037 8.820719 9.069370 8.415774 7.410310 26 C 8.945515 9.968927 10.312555 9.731091 8.717377 27 C 10.172295 11.132161 11.385271 10.759631 9.804041 28 C 10.416565 11.275404 11.357642 10.636019 9.763155 29 C 9.485411 10.280714 10.247321 9.451908 8.621117 30 C 8.160717 9.013754 9.047717 8.270405 7.369642 31 C 11.776437 12.586948 12.608376 11.867130 11.047798 32 H 5.000559 5.242006 5.486608 5.394497 5.087172 33 H 4.300763 5.449141 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837375 3.896541 2.686669 37 H 7.272517 8.466190 9.145166 8.792230 7.676633 38 H 8.983737 10.075573 10.557814 10.066866 9.009473 39 H 11.049100 12.032708 12.347003 11.765508 10.798841 40 H 9.907607 10.605627 10.431882 9.570214 8.831501 41 H 7.503987 8.289220 8.208411 7.354851 6.493240 42 H 4.066161 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221567 32 H 6.597227 7.805571 9.842310 10.005824 11.351614 33 H 4.647158 5.271559 6.603275 7.213128 8.658098 34 H 3.873562 4.588303 6.223341 6.566675 7.935354 35 H 6.005841 7.061416 9.143266 8.881442 9.916282 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202554 4.841418 2.712798 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477439 3.778543 4.072690 2.667574 2.149547 42 H 2.693317 3.888081 6.087807 5.899805 7.096051 43 H 2.770718 3.486267 5.205684 5.384644 6.699868 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487114 13.738609 13.958707 12.959223 11.629333 33 H 9.506987 10.858694 11.417689 10.729377 9.360745 34 H 8.931429 10.213110 10.598293 9.781510 8.437790 35 H 11.154286 12.180984 12.101139 10.975353 9.830813 36 H 6.252443 7.325324 7.314283 6.223413 4.923615 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300024 9.451079 9.560136 8.541037 7.253111 43 H 7.708937 8.959676 9.316907 8.507565 7.182068 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836392 4.164470 0.000000 34 H 11.984580 5.223719 3.852471 0.000000 35 H 13.308258 6.126479 7.329373 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821532 37 H 6.598421 10.681201 7.211781 6.970734 10.070355 38 H 4.576424 12.486600 9.235742 8.839569 11.427268 39 H 2.672291 14.623028 11.574792 11.020962 13.143181 40 H 2.674147 13.303380 11.360114 10.304225 11.102498 41 H 4.593617 10.882894 8.934952 7.896132 8.979043 42 H 10.883979 4.586868 3.829267 4.541590 6.136186 43 H 10.691769 5.131900 2.758222 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607657 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548047 6.333962 4.960918 4.306063 0.000000 41 H 4.115067 4.805245 4.303163 4.959302 2.478216 42 H 2.668477 7.061657 8.473456 10.384589 8.879150 43 H 3.314865 6.033462 7.671582 9.781980 9.039487 41 42 43 41 H 0.000000 42 H 6.513077 0.000000 43 H 6.669573 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474265973 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000041 -0.000023 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1446. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3364 2697. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1446. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3060 2928. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000170 0.000000064 0.000000181 2 9 -0.000001530 -0.000000402 0.000000719 3 9 -0.000000540 -0.000000215 -0.000000455 4 8 -0.000000566 -0.000000176 -0.000000019 5 1 -0.000000586 -0.000000153 0.000000266 6 7 -0.000001521 -0.000000538 -0.000000694 7 7 -0.000001213 -0.000000425 -0.000000832 8 7 -0.000000974 -0.000000381 -0.000000690 9 7 0.000000515 0.000000156 0.000000089 10 7 0.000002573 0.000000833 0.000000507 11 6 -0.000001538 -0.000000537 -0.000000822 12 6 -0.000001159 -0.000000422 -0.000000638 13 6 -0.000000589 -0.000000231 -0.000000613 14 6 -0.000000502 -0.000000188 -0.000000183 15 6 -0.000000763 -0.000000215 0.000000003 16 6 -0.000001044 -0.000000296 0.000000280 17 6 -0.000001279 -0.000000368 0.000000438 18 6 -0.000001247 -0.000000351 0.000000319 19 6 -0.000000965 -0.000000291 0.000000053 20 6 -0.000000746 -0.000000224 -0.000000121 21 6 -0.000000117 -0.000000044 -0.000000132 22 6 0.000000182 0.000000058 0.000000017 23 6 0.000000624 0.000000231 0.000000295 24 6 0.000000770 0.000000255 0.000000214 25 6 0.000001162 0.000000372 0.000000271 26 6 0.000001443 0.000000483 0.000000388 27 6 0.000001808 0.000000572 0.000000460 28 6 0.000001896 0.000000620 0.000000378 29 6 0.000001617 0.000000528 0.000000244 30 6 0.000001252 0.000000389 0.000000201 31 6 0.000002261 0.000000742 0.000000475 32 1 -0.000001793 -0.000000631 -0.000000918 33 1 -0.000001023 -0.000000353 -0.000000528 34 1 -0.000001073 -0.000000296 0.000000389 35 1 -0.000001419 -0.000000385 0.000000479 36 1 -0.000000054 -0.000000037 -0.000000231 37 1 0.000000778 0.000000280 0.000000401 38 1 0.000001370 0.000000465 0.000000468 39 1 0.000002013 0.000000664 0.000000576 40 1 0.000001690 0.000000536 0.000000203 41 1 0.000001040 0.000000329 0.000000097 42 1 -0.000000518 -0.000000228 -0.000000790 43 1 -0.000000409 -0.000000191 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002573 RMS 0.000000790 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 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= -4.09D-12 DEPred=-1.21D-11 R= 3.39D-01 Trust test= 3.39D-01 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.38722375D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 -0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 -0.00000 0.00000 -0.00000 -0.00000 2.25318 A8 1.95705 -0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 -0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 -0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 -0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 -0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 -0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 -0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 -0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 -0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06901 -0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 -0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 -0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 -0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00000 -0.00000 3.13751 D5 -2.86446 0.00000 0.00000 -0.00000 -0.00000 -2.86446 D6 -0.76025 -0.00000 0.00000 -0.00000 -0.00000 -0.76025 D7 1.31340 0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 0.00000 0.00000 -0.00000 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D27 -3.08017 0.00000 0.00000 0.00000 0.00000 -3.08017 D28 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D29 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D30 1.14861 -0.00000 0.00000 -0.00000 -0.00000 1.14861 D31 -0.97064 -0.00000 0.00000 -0.00000 -0.00000 -0.97064 D32 -3.01505 -0.00000 0.00000 -0.00000 -0.00000 -3.01505 D33 -3.04476 0.00000 0.00000 -0.00000 -0.00000 -3.04476 D34 1.11917 -0.00000 0.00000 -0.00000 -0.00000 1.11917 D35 -0.92523 -0.00000 0.00000 -0.00000 -0.00000 -0.92524 D36 -0.95396 0.00000 0.00000 -0.00000 -0.00000 -0.95396 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16557 0.00000 0.00000 -0.00000 -0.00000 1.16557 D39 -0.04179 0.00000 0.00000 -0.00000 -0.00000 -0.04179 D40 -3.12766 0.00000 0.00000 -0.00000 -0.00000 -3.12766 D41 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17969 -0.00000 0.00000 -0.00000 -0.00000 -2.17969 D44 1.01763 0.00000 0.00000 -0.00000 -0.00000 1.01763 D45 0.10065 0.00000 0.00000 0.00000 0.00000 0.10065 D46 -3.03392 0.00000 0.00000 0.00000 0.00000 -3.03392 D47 -1.94677 0.00000 0.00000 0.00000 0.00000 -1.94676 D48 1.20185 0.00000 0.00000 0.00000 0.00000 1.20185 D49 2.23870 0.00000 0.00000 0.00000 0.00000 2.23870 D50 -0.89587 0.00000 0.00000 0.00000 0.00000 -0.89587 D51 -3.10981 0.00000 0.00000 -0.00000 -0.00000 -3.10981 D52 -0.02704 0.00000 0.00000 0.00000 0.00000 -0.02704 D53 -0.02174 0.00000 0.00000 -0.00000 -0.00000 -0.02174 D54 3.06102 -0.00000 0.00000 -0.00000 -0.00000 3.06102 D55 0.05271 -0.00000 0.00000 0.00000 0.00000 0.05271 D56 -3.12603 -0.00000 0.00000 0.00000 0.00000 -3.12603 D57 -3.03418 -0.00000 0.00000 0.00000 0.00000 -3.03418 D58 0.07026 -0.00000 0.00000 0.00000 0.00000 0.07026 D59 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D60 -0.05385 0.00000 0.00000 0.00000 0.00000 -0.05385 D61 0.05274 0.00000 0.00000 -0.00000 -0.00000 0.05274 D62 -3.13896 0.00000 0.00000 -0.00000 -0.00000 -3.13896 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08437 -0.00000 0.00000 -0.00000 -0.00000 0.08437 D66 -3.00578 -0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 -0.00000 0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 -0.00000 -0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00000 -0.00000 0.08269 D72 -3.11815 0.00000 0.00000 -0.00000 -0.00000 -3.11816 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 -0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13212 -0.00000 0.00000 0.00000 0.00000 -3.13212 D78 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D79 -3.09282 0.00000 0.00000 0.00004 0.00004 -3.09278 D80 0.04958 0.00000 0.00000 0.00004 0.00004 0.04962 D81 0.05905 0.00000 0.00000 0.00004 0.00004 0.05908 D82 -3.08174 0.00000 0.00000 0.00004 0.00004 -3.08170 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.248576D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200592 5.357297 7.722654 2 9 0 -0.349909 7.417967 1.469597 3 9 0 2.952307 10.149496 4.814118 4 8 0 2.729730 5.925649 5.047757 5 1 0 1.785118 5.732440 4.980043 6 7 0 5.158138 6.088270 1.631987 7 7 0 4.906023 8.150106 2.525593 8 7 0 4.745842 7.199212 3.471116 9 7 0 1.882671 7.727845 8.746253 10 7 0 -0.105221 9.146644 15.942553 11 6 0 5.151705 7.433653 1.444597 12 6 0 4.894485 5.980060 2.920983 13 6 0 4.414069 7.548995 4.828429 14 6 0 2.914213 7.317103 5.135080 15 6 0 2.014236 8.094535 4.123087 16 6 0 1.193727 7.391121 3.236045 17 6 0 0.433840 8.105594 2.322576 18 6 0 0.417242 9.501117 2.306399 19 6 0 1.256610 10.199071 3.160031 20 6 0 2.045127 9.486327 4.023918 21 6 0 2.562526 7.842269 6.470884 22 6 0 2.206044 7.121809 7.593364 23 6 0 1.769403 5.504774 9.340493 24 6 0 1.643077 6.851461 9.725530 25 6 0 1.270718 7.321067 11.068398 26 6 0 1.070141 6.427767 12.128695 27 6 0 0.716190 6.893109 13.384930 28 6 0 0.558542 8.268831 13.596121 29 6 0 0.758820 9.171480 12.542720 30 6 0 1.112021 8.695792 11.291380 31 6 0 0.192537 8.752919 14.890565 32 1 0 5.339643 7.900370 0.486935 33 1 0 4.803682 5.067484 3.491982 34 1 0 1.168350 6.308373 3.198586 35 1 0 -0.298564 9.996221 1.649598 36 1 0 2.576515 8.920321 6.595971 37 1 0 1.619085 4.621717 9.947160 38 1 0 1.191681 5.359523 11.987078 39 1 0 0.562630 6.197428 14.202354 40 1 0 0.636385 10.235963 12.710051 41 1 0 1.268333 9.385564 10.469735 42 1 0 4.668004 8.597179 4.970540 43 1 0 4.998695 6.932077 5.515111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060605 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799155 4.441010 4.571678 0.966543 0.000000 6 N 6.810112 5.668601 5.611167 4.194175 4.765853 7 N 6.490654 5.410727 3.612743 4.005718 4.648600 8 N 5.286448 5.479106 3.704672 2.858753 3.632377 9 N 2.601601 7.617752 4.740274 4.200511 4.263273 10 N 9.340378 14.577882 11.584311 11.709327 11.636443 11 C 7.241155 5.501693 4.854568 4.595955 5.169856 12 C 5.540843 5.628300 4.973953 3.035176 3.737540 13 C 4.252007 5.830472 2.983213 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525935 3.617725 2.362279 2.463943 2.523165 16 C 5.027911 2.346032 3.632018 2.790917 2.478406 17 C 6.311529 1.347095 4.089987 4.177306 3.810505 18 C 7.048929 2.372398 3.624307 5.064249 4.818960 19 C 6.719479 3.629464 2.369356 4.898543 4.852067 20 C 5.545602 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803032 2.867071 2.393048 2.697841 22 C 1.769251 6.642373 4.177080 2.860971 2.989477 23 C 1.680796 8.372741 6.592478 4.418930 4.366418 24 C 2.560246 8.511953 6.059133 4.890757 4.877708 25 C 3.989368 9.735132 7.067090 6.350120 6.313194 26 C 4.673010 10.798769 8.420027 7.290133 7.217888 27 C 6.051738 11.974439 9.437324 8.631267 8.551718 28 C 6.758030 12.190235 9.294654 9.125737 9.065019 29 C 6.313456 11.265795 8.093157 8.402046 8.371044 30 C 5.006630 10.011868 6.888747 7.019509 7.004819 31 C 8.181777 13.498100 10.540471 10.550434 10.482273 32 H 8.287129 5.793905 5.429775 5.613580 6.125569 33 H 4.975807 6.014508 5.567987 2.730963 3.430484 34 H 4.736799 2.554547 4.532843 2.450269 1.971216 35 H 8.040362 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091036 2.197064 3.374685 3.660617 37 H 2.414053 9.141390 7.660414 5.190175 5.092497 38 H 4.382147 10.827330 8.803124 7.130235 7.042000 39 H 6.736115 12.823632 10.462713 9.411526 9.314597 40 H 7.149983 11.630205 8.229018 9.037237 9.019664 41 H 4.964120 9.353749 5.950240 6.595796 6.614310 42 H 4.915189 6.231098 2.319002 3.301506 4.064215 43 H 3.896480 6.723826 3.876968 2.525771 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001854 6.929327 6.025303 0.000000 10 N 15.551492 14.356897 13.522650 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005455 15.516454 12 C 1.320126 2.205802 1.345761 6.786719 14.303342 13 C 3.592297 2.430310 1.440389 4.667902 12.103727 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484952 3.304165 2.947598 4.639552 12.053996 16 C 4.470680 3.855119 3.565054 5.563311 12.892808 17 C 5.183194 4.477010 4.553464 6.595865 13.670339 18 C 5.880344 4.692806 5.039058 6.838398 13.650762 19 C 5.869882 4.233082 4.612013 6.140422 12.897870 20 C 5.192202 3.495024 3.581947 5.041735 12.115826 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732093 5.833488 4.842467 1.342015 8.896678 23 C 8.440679 7.954812 6.795579 2.303909 7.769468 24 C 8.856837 8.010768 6.990407 1.335829 6.853888 25 C 10.279965 9.321066 8.355240 2.435634 5.383617 26 C 11.269777 10.483321 9.437139 3.713667 4.829004 27 C 12.590089 11.707260 10.705863 4.855387 3.506361 28 C 13.001986 11.894170 11.008783 5.056402 2.591694 29 C 12.161590 10.889690 10.103474 4.214295 3.507998 30 C 10.792317 9.567197 8.752196 2.829928 4.828908 31 C 14.406506 13.246617 12.391545 6.454448 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573978 13.991197 34 H 4.291979 4.220793 3.696798 5.770768 13.118173 35 H 6.711779 5.591353 6.048736 7.763107 14.319488 36 H 6.271078 4.752664 4.175274 2.554825 9.726332 37 H 9.155205 8.850602 7.639322 3.340612 7.706681 38 H 11.112684 10.540559 9.409470 4.073004 5.627613 39 H 13.384496 12.610502 11.561241 5.818395 3.488867 40 H 12.663851 11.238497 10.557813 4.853409 3.490797 41 H 10.203358 8.824315 8.115039 2.468974 5.647608 42 H 4.204853 2.496857 2.051497 4.771774 11.977924 43 H 3.976944 3.229458 2.076828 4.558852 11.818875 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177892 3.769866 2.560141 1.561567 0.000000 16 C 4.344731 3.973156 3.596000 2.563569 1.398167 17 C 4.845679 4.977283 4.736173 3.831991 2.395750 18 C 5.237581 5.728984 5.113320 4.359612 2.798074 19 C 5.075630 5.575960 4.447021 3.867067 2.435270 20 C 4.529591 4.650722 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825064 5.510213 3.564088 2.565697 3.609129 23 C 8.803733 7.155567 5.615320 4.720235 5.829934 24 C 9.012396 7.591631 5.669793 4.785900 5.750684 25 C 10.377489 9.017226 6.990695 6.156732 7.027690 26 C 11.481330 9.980381 8.107582 7.287123 8.231598 27 C 12.749021 11.304247 9.344421 8.548163 9.429215 28 C 13.017458 11.747232 9.604982 8.834262 9.585813 29 C 12.061750 10.948366 8.689280 7.934580 8.580566 30 C 10.717798 9.578402 7.347680 6.561151 7.249823 31 C 14.391937 13.155529 10.978039 10.229299 10.940322 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845309 3.366103 4.164413 34 H 4.495536 3.750858 3.837998 2.795637 2.181880 35 H 6.026127 6.686832 6.188925 5.445016 3.883761 36 H 5.947978 5.246299 2.895055 2.195119 2.667065 37 H 9.627044 7.870229 6.525512 5.665560 6.792381 38 H 11.451100 9.812741 8.150081 7.331378 8.366555 39 H 13.614265 12.086420 10.224030 9.433931 10.358465 40 H 12.455983 11.492171 9.143887 8.431395 8.956570 41 H 10.017168 9.040469 6.715130 5.953653 6.519438 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541374 4.670022 4.969603 4.268686 2.993037 22 C 4.481467 5.647101 6.067364 5.479544 4.284598 23 C 6.415138 7.602576 8.202290 7.778013 6.647913 24 C 6.527371 7.605185 7.972882 7.379812 6.293850 25 C 7.833045 8.820729 9.069380 8.415781 7.410314 26 C 8.945533 9.968950 10.312577 9.731106 8.717385 27 C 10.172312 11.132184 11.385294 10.759646 9.804050 28 C 10.416575 11.275417 11.357655 10.636028 9.763161 29 C 9.485412 10.280714 10.247322 9.451909 8.621119 30 C 8.160715 9.013752 9.047715 8.270404 7.369643 31 C 11.776447 12.586962 12.608390 11.867140 11.047804 32 H 5.000556 5.242004 5.486609 5.394500 5.087175 33 H 4.300764 5.449142 6.348509 6.247007 5.236292 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942038 4.849406 4.837376 3.896541 2.686669 37 H 7.272523 8.466197 9.145173 8.792234 7.676636 38 H 8.983762 10.075606 10.557845 10.066885 9.009483 39 H 11.049123 12.032739 12.347033 11.765528 10.798852 40 H 9.907601 10.605619 10.431874 9.570210 8.831501 41 H 7.503975 8.289204 8.208395 7.354841 6.493236 42 H 4.066159 5.018119 5.097423 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019872 4.726648 3.019099 2.506586 1.400873 27 C 7.218995 5.984497 4.403885 3.775190 2.420118 28 C 7.413968 6.329536 5.216950 4.262233 2.791923 29 C 6.472044 5.549030 4.971948 3.755124 2.420680 30 C 5.105845 4.165289 3.797461 2.476987 1.401704 31 C 8.794154 7.743634 6.621197 5.691853 4.221567 32 H 6.597227 7.805571 9.842306 10.005822 11.351613 33 H 4.647157 5.271556 6.603268 7.213122 8.658091 34 H 3.873564 4.588307 6.223348 6.566682 7.935362 35 H 6.005843 7.061421 9.143274 8.881451 9.916294 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202550 4.841416 2.712798 2.746676 2.167458 39 H 8.153570 6.872703 5.057051 4.651567 3.403768 40 H 6.954639 6.192114 5.917922 4.623381 3.405000 41 H 4.477444 3.778545 4.072688 2.667574 2.149547 42 H 2.693317 3.888080 6.087803 5.899801 7.096047 43 H 2.770717 3.486263 5.205677 5.384636 6.699860 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487105 13.738602 13.958706 12.959229 11.629339 33 H 9.506972 10.858679 11.417682 10.729378 9.360747 34 H 8.931448 10.213127 10.598302 9.781510 8.437788 35 H 11.154313 12.181012 12.101154 10.975353 9.830810 36 H 6.252441 7.325323 7.314285 6.223417 4.923619 37 H 2.884832 4.218140 5.266983 5.308233 4.319969 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145392 1.084122 42 H 8.300009 9.451066 9.560133 8.541045 7.253121 43 H 7.708914 8.959655 9.316899 8.507571 7.182076 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836384 4.164470 0.000000 34 H 11.984589 5.223715 3.852470 0.000000 35 H 13.308275 6.126479 7.329375 4.260448 0.000000 36 H 8.632013 6.781999 5.425806 4.510812 5.821533 37 H 6.598418 10.681198 7.211774 6.970741 10.070363 38 H 4.576424 12.486584 9.235718 8.839595 11.427304 39 H 2.672291 14.623016 11.574772 11.020985 13.143218 40 H 2.674147 13.303391 11.360121 10.304219 11.102488 41 H 4.593617 10.882907 8.934961 7.896120 8.979025 42 H 10.883977 4.586868 3.829267 4.541589 6.136185 43 H 10.691761 5.131900 2.758222 4.519606 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607652 2.210949 0.000000 39 H 8.326280 4.658931 2.450559 0.000000 40 H 6.548053 6.333959 4.960918 4.306063 0.000000 41 H 4.115074 4.805242 4.303163 4.959302 2.478216 42 H 2.668478 7.061654 8.473431 10.384570 8.879167 43 H 3.314865 6.033456 7.671547 9.781951 9.039501 41 42 43 41 H 0.000000 42 H 6.513099 0.000000 43 H 6.669595 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167524 0.0585082 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473048460 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000035 0.000020 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2304 2127. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2506 1725. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000179 0.000000070 0.000000176 2 9 -0.000001539 -0.000000402 0.000000724 3 9 -0.000000517 -0.000000180 -0.000000427 4 8 -0.000000559 -0.000000151 -0.000000009 5 1 -0.000000607 -0.000000165 0.000000273 6 7 -0.000001520 -0.000000513 -0.000000713 7 7 -0.000001211 -0.000000438 -0.000000788 8 7 -0.000000987 -0.000000321 -0.000000686 9 7 0.000000504 0.000000160 0.000000099 10 7 0.000002572 0.000000828 0.000000490 11 6 -0.000001544 -0.000000598 -0.000000814 12 6 -0.000001152 -0.000000408 -0.000000652 13 6 -0.000000545 -0.000000230 -0.000000650 14 6 -0.000000532 -0.000000192 -0.000000211 15 6 -0.000000787 -0.000000235 -0.000000029 16 6 -0.000001026 -0.000000307 0.000000314 17 6 -0.000001248 -0.000000330 0.000000453 18 6 -0.000001265 -0.000000353 0.000000325 19 6 -0.000001007 -0.000000269 -0.000000003 20 6 -0.000000747 -0.000000296 -0.000000129 21 6 -0.000000111 -0.000000029 -0.000000098 22 6 0.000000176 0.000000030 0.000000005 23 6 0.000000636 0.000000209 0.000000293 24 6 0.000000806 0.000000270 0.000000157 25 6 0.000001149 0.000000374 0.000000265 26 6 0.000001417 0.000000478 0.000000437 27 6 0.000001791 0.000000576 0.000000453 28 6 0.000001885 0.000000615 0.000000413 29 6 0.000001637 0.000000510 0.000000247 30 6 0.000001263 0.000000426 0.000000210 31 6 0.000002277 0.000000733 0.000000454 32 1 -0.000001797 -0.000000630 -0.000000909 33 1 -0.000001020 -0.000000370 -0.000000532 34 1 -0.000001065 -0.000000285 0.000000382 35 1 -0.000001394 -0.000000384 0.000000491 36 1 -0.000000054 -0.000000045 -0.000000227 37 1 0.000000775 0.000000281 0.000000396 38 1 0.000001352 0.000000466 0.000000471 39 1 0.000002004 0.000000668 0.000000566 40 1 0.000001700 0.000000542 0.000000204 41 1 0.000001051 0.000000325 0.000000103 42 1 -0.000000533 -0.000000233 -0.000000787 43 1 -0.000000406 -0.000000196 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002572 RMS 0.000000790 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 0.000000015 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=-2.25D-12 R=-1.82D+00 Trust test=-1.82D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-4.62297418D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609782D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 -0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 0.00000 0.00000 -0.00000 -0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15435 A43 2.22801 -0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 -0.00000 0.00000 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-0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-7.510851D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200620 5.357295 7.722661 2 9 0 -0.349922 7.417935 1.469619 3 9 0 2.952294 10.149495 4.814113 4 8 0 2.729751 5.925647 5.047761 5 1 0 1.785141 5.732430 4.980052 6 7 0 5.158138 6.088292 1.631975 7 7 0 4.906014 8.150124 2.525585 8 7 0 4.745844 7.199228 3.471108 9 7 0 1.882679 7.727843 8.746254 10 7 0 -0.105240 9.146653 15.942543 11 6 0 5.151695 7.433674 1.444587 12 6 0 4.894493 5.980078 2.920973 13 6 0 4.414076 7.549007 4.828423 14 6 0 2.914223 7.317102 5.135082 15 6 0 2.014235 8.094526 4.123092 16 6 0 1.193724 7.391104 3.236057 17 6 0 0.433827 8.105570 2.322590 18 6 0 0.417220 9.501092 2.306411 19 6 0 1.256588 10.199054 3.160036 20 6 0 2.045115 9.486318 4.023920 21 6 0 2.562537 7.842267 6.470886 22 6 0 2.206060 7.121807 7.593367 23 6 0 1.769425 5.504772 9.340498 24 6 0 1.643087 6.851459 9.725532 25 6 0 1.270722 7.321067 11.068398 26 6 0 1.070067 6.427764 12.128678 27 6 0 0.716110 6.893108 13.384910 28 6 0 0.558534 8.268835 13.596116 29 6 0 0.758888 9.171488 12.542732 30 6 0 1.112094 8.695797 11.291395 31 6 0 0.192523 8.752926 14.890557 32 1 0 5.339625 7.900395 0.486925 33 1 0 4.803699 5.067500 3.491971 34 1 0 1.168355 6.308356 3.198600 35 1 0 -0.298593 9.996190 1.649612 36 1 0 2.576518 8.920319 6.595972 37 1 0 1.619117 4.621714 9.947166 38 1 0 1.191545 5.359514 11.987048 39 1 0 0.562489 6.197423 14.202320 40 1 0 0.636509 10.235976 12.710075 41 1 0 1.268465 9.385572 10.469763 42 1 0 4.668002 8.597193 4.970533 43 1 0 4.998710 6.932093 5.515102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060597 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951203 4.236155 0.000000 5 H 2.799152 4.441009 4.571679 0.966543 0.000000 6 N 6.810119 5.668602 5.611160 4.194176 4.765855 7 N 6.490658 5.410733 3.612736 4.005720 4.648602 8 N 5.286453 5.479108 3.704667 2.858755 3.632379 9 N 2.601601 7.617741 4.740275 4.200511 4.263269 10 N 9.340380 14.577855 11.584307 11.709327 11.636437 11 C 7.241160 5.501697 4.854560 4.595958 5.169858 12 C 5.540850 5.628299 4.973948 3.035177 3.737541 13 C 4.252011 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617724 2.362279 2.463943 2.523166 16 C 5.027906 2.346032 3.632018 2.790917 2.478405 17 C 6.311524 1.347095 4.089987 4.177306 3.810504 18 C 7.048925 2.372397 3.624307 5.064249 4.818961 19 C 6.719477 3.629463 2.369356 4.898543 4.852067 20 C 5.545601 4.066800 1.373748 3.767672 3.882454 21 C 2.805888 5.803029 2.867073 2.393048 2.697841 22 C 1.769250 6.642366 4.177082 2.860971 2.989474 23 C 1.680796 8.372727 6.592480 4.418931 4.366413 24 C 2.560247 8.511938 6.059134 4.890757 4.877703 25 C 3.989369 9.735113 7.067090 6.350120 6.313188 26 C 4.673012 10.798719 8.420031 7.290134 7.217872 27 C 6.051740 11.974390 9.437326 8.631267 8.551704 28 C 6.758032 12.190211 9.294651 9.125738 9.065014 29 C 6.313457 11.265800 8.093150 8.402046 8.371048 30 C 5.006630 10.011878 6.888741 7.019509 7.004826 31 C 8.181778 13.498075 10.540467 10.550434 10.482268 32 H 8.287134 5.793911 5.429766 5.613582 6.125571 33 H 4.975815 6.014505 5.567983 2.730963 3.430483 34 H 4.736793 2.554547 4.532843 2.450269 1.971214 35 H 8.040357 2.585040 4.539365 6.106358 5.797709 36 H 3.755778 6.091035 2.197066 3.374685 3.660617 37 H 2.414053 9.141377 7.660415 5.190175 5.092492 38 H 4.382150 10.827259 8.803133 7.130237 7.041975 39 H 6.736117 12.823564 10.462717 9.411526 9.314576 40 H 7.149984 11.630230 8.229006 9.037237 9.019675 41 H 4.964121 9.353788 5.950229 6.595797 6.614327 42 H 4.915192 6.231101 2.319001 3.301506 4.064215 43 H 3.896487 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929328 6.025306 0.000000 10 N 15.551498 14.356897 13.522654 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205803 1.345761 6.786723 14.303350 13 C 3.592297 2.430310 1.440389 4.667906 12.103733 14 C 4.337844 3.386832 2.477406 3.778009 11.369505 15 C 4.484949 3.304165 2.947597 4.639547 12.053986 16 C 4.470679 3.855123 3.565055 5.563302 12.892791 17 C 5.183192 4.477013 4.553464 6.595855 13.670317 18 C 5.880338 4.692806 5.039056 6.838390 13.650740 19 C 5.869874 4.233078 4.612009 6.140416 12.897853 20 C 5.192196 3.495020 3.581943 5.041732 12.115815 21 C 5.764428 4.599137 3.765501 2.377520 9.926265 22 C 6.732095 5.833489 4.842470 1.342015 8.896677 23 C 8.440687 7.954817 6.795586 2.303909 7.769471 24 C 8.856843 8.010771 6.990413 1.335829 6.853889 25 C 10.279971 9.321069 8.355246 2.435633 5.383617 26 C 11.269797 10.483339 9.437161 3.713668 4.829004 27 C 12.590108 11.707276 10.705883 4.855388 3.506361 28 C 13.001992 11.894172 11.008788 5.056402 2.591694 29 C 12.161584 10.889677 10.103464 4.214293 3.507998 30 C 10.792309 9.567183 8.752185 2.829925 4.828908 31 C 14.406512 13.246618 12.391550 6.454446 1.162050 32 H 2.151231 2.099171 3.122429 8.955265 16.433985 33 H 2.151099 3.232173 2.132615 6.573985 13.991209 34 H 4.291983 4.220800 3.696802 5.770759 13.118157 35 H 6.711773 5.591352 6.048734 7.763097 14.319462 36 H 6.271077 4.752662 4.175273 2.554824 9.726328 37 H 9.155213 8.850606 7.639328 3.340613 7.706688 38 H 11.112718 10.540591 9.409507 4.073008 5.627612 39 H 13.384523 12.610526 11.561271 5.818396 3.488867 40 H 12.663834 11.238473 10.557792 4.853406 3.490798 41 H 10.203338 8.824287 8.115013 2.468969 5.647608 42 H 4.204853 2.496856 2.051497 4.771777 11.977928 43 H 3.976945 3.229458 2.076828 4.558861 11.818888 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177890 3.769863 2.560141 1.561567 0.000000 16 C 4.344733 3.973155 3.596002 2.563570 1.398167 17 C 4.845680 4.977280 4.736174 3.831991 2.395749 18 C 5.237577 5.728979 5.113320 4.359612 2.798073 19 C 5.075623 5.575954 4.447021 3.867067 2.435270 20 C 4.529585 4.650717 3.164234 2.587571 1.395662 21 C 5.668718 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510216 3.564091 2.565697 3.609126 23 C 8.803739 7.155576 5.615327 4.720236 5.829930 24 C 9.012400 7.591639 5.669800 4.785901 5.750679 25 C 10.377493 9.017234 6.990702 6.156732 7.027683 26 C 11.481347 9.980405 8.107607 7.287127 8.231583 27 C 12.749036 11.304269 9.344443 8.548165 9.429200 28 C 13.017461 11.747240 9.604988 8.834261 9.585804 29 C 12.061740 10.948360 8.689269 7.934576 8.580565 30 C 10.717786 9.578394 7.347667 6.561147 7.249824 31 C 14.391939 13.155537 10.978044 10.229298 10.940312 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845310 3.366102 4.164410 34 H 4.495543 3.750860 3.838000 2.795637 2.181880 35 H 6.026123 6.686827 6.188925 5.445016 3.883761 36 H 5.947975 5.246298 2.895055 2.195119 2.667065 37 H 9.627049 7.870237 6.525517 5.665560 6.792377 38 H 11.451131 9.812780 8.150122 7.331385 8.366536 39 H 13.614289 12.086451 10.224062 9.433935 10.358446 40 H 12.455963 11.492155 9.143864 8.431389 8.956574 41 H 10.017144 9.040448 6.715098 5.953646 6.519448 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765267 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541372 4.670020 4.969602 4.268685 2.993037 22 C 4.481461 5.647095 6.067360 5.479541 4.284596 23 C 6.415129 7.602565 8.202281 7.778007 6.647910 24 C 6.527361 7.605173 7.972871 7.379805 6.293846 25 C 7.833033 8.820713 9.069366 8.415771 7.410308 26 C 8.945503 9.968911 10.312540 9.731082 8.717372 27 C 10.172283 11.132145 11.385256 10.759621 9.804036 28 C 10.416560 11.275398 11.357635 10.636014 9.763152 29 C 9.485413 10.280717 10.247324 9.451909 8.621117 30 C 8.160721 9.013760 9.047723 8.270409 7.369643 31 C 11.776432 12.586941 12.608369 11.867125 11.047794 32 H 5.000560 5.242006 5.486605 5.394492 5.087169 33 H 4.300761 5.449138 6.348503 6.247001 5.236287 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395629 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837376 3.896541 2.686670 37 H 7.272515 8.466187 9.145165 8.792229 7.676633 38 H 8.983719 10.075550 10.557793 10.066853 9.009467 39 H 11.049084 12.032686 12.346983 11.765494 10.798834 40 H 9.907614 10.605637 10.431892 9.570220 8.831503 41 H 7.503998 8.289236 8.208427 7.354862 6.493244 42 H 4.066161 5.018121 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019100 2.506587 1.400873 27 C 7.218997 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329536 5.216953 4.262233 2.791924 29 C 6.472039 5.549029 4.971951 3.755124 2.420680 30 C 5.105840 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842312 10.005825 11.351615 33 H 4.647158 5.271561 6.603279 7.213132 8.658103 34 H 3.873562 4.588301 6.223338 6.566671 7.935349 35 H 6.005841 7.061415 9.143263 8.881438 9.916277 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202558 4.841420 2.712798 2.746678 2.167458 39 H 8.153574 6.872705 5.057052 4.651567 3.403768 40 H 6.954631 6.192111 5.917925 4.623381 3.405000 41 H 4.477435 3.778541 4.072691 2.667574 2.149547 42 H 2.693317 3.888081 6.087808 5.899806 7.096053 43 H 2.770719 3.486269 5.205688 5.384648 6.699873 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487121 13.738615 13.958706 12.959218 11.629327 33 H 9.506999 10.858705 11.417694 10.729375 9.360743 34 H 8.931416 10.213097 10.598287 9.781512 8.437793 35 H 11.154269 12.180967 12.101132 10.975357 9.830821 36 H 6.252445 7.325325 7.314282 6.223409 4.923611 37 H 2.884834 4.218144 5.266989 5.308239 4.319975 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300036 9.451089 9.560138 8.541029 7.253102 43 H 7.708954 8.959691 9.316912 8.507560 7.182061 31 32 33 34 35 31 C 0.000000 32 H 15.319402 0.000000 33 H 12.836397 4.164470 0.000000 34 H 11.984574 5.223722 3.852469 0.000000 35 H 13.308250 6.126475 7.329369 4.260449 0.000000 36 H 8.632010 6.781995 5.425806 4.510810 5.821532 37 H 6.598424 10.681203 7.211784 6.970731 10.070353 38 H 4.576424 12.486612 9.235760 8.839550 11.427242 39 H 2.672291 14.623037 11.574807 11.020944 13.143156 40 H 2.674147 13.303369 11.360108 10.304232 11.102511 41 H 4.593617 10.882883 8.934943 7.896143 8.979064 42 H 10.883981 4.586867 3.829268 4.541591 6.136186 43 H 10.691774 5.131900 2.758223 4.519607 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607661 2.210947 0.000000 39 H 8.326284 4.658933 2.450558 0.000000 40 H 6.548041 6.333966 4.960918 4.306063 0.000000 41 H 4.115060 4.805248 4.303163 4.959302 2.478216 42 H 2.668476 7.061657 8.473476 10.384604 8.879136 43 H 3.314866 6.033465 7.671610 9.782002 9.039473 41 42 43 41 H 0.000000 42 H 6.513057 0.000000 43 H 6.669554 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167521 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475268002 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000063 -0.000036 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1761. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1271 292. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1761. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2506 1725. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000153 0.000000071 0.000000201 2 9 -0.000001514 -0.000000402 0.000000712 3 9 -0.000000516 -0.000000221 -0.000000455 4 8 -0.000000575 -0.000000214 -0.000000026 5 1 -0.000000560 -0.000000143 0.000000251 6 7 -0.000001515 -0.000000539 -0.000000731 7 7 -0.000001224 -0.000000485 -0.000000859 8 7 -0.000000950 -0.000000414 -0.000000685 9 7 0.000000550 0.000000183 -0.000000016 10 7 0.000002577 0.000000837 0.000000521 11 6 -0.000001520 -0.000000463 -0.000000853 12 6 -0.000001177 -0.000000400 -0.000000580 13 6 -0.000000653 -0.000000252 -0.000000600 14 6 -0.000000459 -0.000000110 -0.000000157 15 6 -0.000000739 -0.000000271 0.000000049 16 6 -0.000001044 -0.000000250 0.000000255 17 6 -0.000001312 -0.000000359 0.000000421 18 6 -0.000001201 -0.000000356 0.000000329 19 6 -0.000000972 -0.000000328 0.000000061 20 6 -0.000000791 -0.000000177 -0.000000128 21 6 -0.000000126 -0.000000082 -0.000000195 22 6 0.000000187 0.000000102 0.000000080 23 6 0.000000621 0.000000225 0.000000270 24 6 0.000000704 0.000000219 0.000000295 25 6 0.000001180 0.000000395 0.000000290 26 6 0.000001456 0.000000466 0.000000370 27 6 0.000001800 0.000000644 0.000000497 28 6 0.000001903 0.000000606 0.000000374 29 6 0.000001594 0.000000524 0.000000297 30 6 0.000001252 0.000000374 0.000000183 31 6 0.000002262 0.000000726 0.000000420 32 1 -0.000001788 -0.000000635 -0.000000931 33 1 -0.000001028 -0.000000353 -0.000000505 34 1 -0.000001090 -0.000000301 0.000000400 35 1 -0.000001441 -0.000000398 0.000000482 36 1 -0.000000054 -0.000000026 -0.000000233 37 1 0.000000779 0.000000255 0.000000432 38 1 0.000001389 0.000000441 0.000000446 39 1 0.000002017 0.000000666 0.000000563 40 1 0.000001690 0.000000525 0.000000196 41 1 0.000001037 0.000000333 0.000000087 42 1 -0.000000492 -0.000000227 -0.000000790 43 1 -0.000000409 -0.000000186 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002577 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000022 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 DE= -1.05D-11 DEPred=-7.51D-12 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-7.69761125D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45507 0.54493 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 -0.00000 0.00000 3.34340 R2 3.17624 -0.00000 -0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 -0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 0.00000 2.59601 R5 1.82650 -0.00000 -0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 -0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 -0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 -0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 -0.00000 0.00000 2.06049 R30 2.58835 -0.00000 -0.00000 0.00000 -0.00000 2.58835 R31 2.60899 0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.78573 A5 1.91618 -0.00000 -0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 -0.00000 -0.00000 -0.00000 -0.00000 2.25318 A8 1.95706 0.00000 -0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 -0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 -0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 -0.00000 0.00000 0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 -0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 -0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 -0.00000 0.00000 1.88522 A20 1.91456 -0.00000 -0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 -0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.07026 D59 3.13785 -0.00000 -0.00000 -0.00000 -0.00000 3.13785 D60 -0.05385 -0.00000 0.00000 -0.00000 -0.00000 -0.05385 D61 0.05274 -0.00000 -0.00000 -0.00000 -0.00000 0.05274 D62 -3.13896 -0.00000 -0.00000 -0.00000 -0.00000 -3.13896 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08437 -0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 -0.00000 0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 -0.00000 -0.00000 3.05114 D69 3.06302 -0.00000 -0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 -0.00000 -0.00000 -0.00000 -0.00000 -0.04059 D71 0.08270 0.00000 -0.00000 0.00000 -0.00000 0.08270 D72 -3.11815 -0.00000 -0.00000 0.00000 -0.00000 -3.11815 D73 -3.06582 0.00000 -0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 -0.00000 0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 -0.00000 0.00000 0.00314 D76 3.13500 0.00000 -0.00000 0.00000 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-0.00360 D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.594084D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200605 5.357296 7.722657 2 9 0 -0.349916 7.417952 1.469608 3 9 0 2.952301 10.149495 4.814116 4 8 0 2.729740 5.925648 5.047759 5 1 0 1.785129 5.732435 4.980047 6 7 0 5.158138 6.088280 1.631981 7 7 0 4.906019 8.150114 2.525589 8 7 0 4.745843 7.199220 3.471112 9 7 0 1.882675 7.727844 8.746253 10 7 0 -0.105230 9.146648 15.942548 11 6 0 5.151700 7.433663 1.444592 12 6 0 4.894489 5.980068 2.920978 13 6 0 4.414073 7.549000 4.828426 14 6 0 2.914218 7.317102 5.135081 15 6 0 2.014236 8.094531 4.123089 16 6 0 1.193726 7.391113 3.236051 17 6 0 0.433833 8.105583 2.322583 18 6 0 0.417231 9.501105 2.306406 19 6 0 1.256600 10.199063 3.160034 20 6 0 2.045121 9.486323 4.023919 21 6 0 2.562532 7.842268 6.470885 22 6 0 2.206052 7.121808 7.593365 23 6 0 1.769413 5.504773 9.340495 24 6 0 1.643081 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070107 6.427766 12.128687 27 6 0 0.716153 6.893109 13.384921 28 6 0 0.558538 8.268833 13.596119 29 6 0 0.758851 9.171483 12.542725 30 6 0 1.112055 8.695794 11.291387 31 6 0 0.192531 8.752922 14.890561 32 1 0 5.339635 7.900382 0.486930 33 1 0 4.803690 5.067491 3.491977 34 1 0 1.168352 6.308365 3.198593 35 1 0 -0.298578 9.996207 1.649606 36 1 0 2.576517 8.920320 6.595971 37 1 0 1.619099 4.621715 9.947163 38 1 0 1.191619 5.359519 11.987064 39 1 0 0.562565 6.197426 14.202338 40 1 0 0.636442 10.235969 12.710062 41 1 0 1.268394 9.385568 10.469747 42 1 0 4.668003 8.597185 4.970536 43 1 0 4.998703 6.932084 5.515106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060600 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441009 4.571678 0.966543 0.000000 6 N 6.810116 5.668602 5.611164 4.194175 4.765853 7 N 6.490656 5.410730 3.612740 4.005719 4.648600 8 N 5.286450 5.479107 3.704670 2.858754 3.632378 9 N 2.601601 7.617746 4.740274 4.200511 4.263272 10 N 9.340379 14.577869 11.584309 11.709327 11.636441 11 C 7.241158 5.501695 4.854564 4.595956 5.169856 12 C 5.540847 5.628300 4.973951 3.035177 3.737540 13 C 4.252009 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617725 2.362279 2.463943 2.523165 16 C 5.027908 2.346032 3.632018 2.790917 2.478405 17 C 6.311526 1.347095 4.089987 4.177306 3.810504 18 C 7.048926 2.372398 3.624307 5.064249 4.818960 19 C 6.719478 3.629463 2.369356 4.898543 4.852067 20 C 5.545602 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803030 2.867072 2.393048 2.697841 22 C 1.769251 6.642369 4.177081 2.860971 2.989476 23 C 1.680796 8.372733 6.592479 4.418930 4.366416 24 C 2.560246 8.511945 6.059133 4.890757 4.877706 25 C 3.989369 9.735122 7.067090 6.350120 6.313191 26 C 4.673011 10.798745 8.420028 7.290133 7.217881 27 C 6.051739 11.974416 9.437325 8.631267 8.551712 28 C 6.758031 12.190223 9.294653 9.125738 9.065017 29 C 6.313457 11.265796 8.093154 8.402046 8.371046 30 C 5.006630 10.011871 6.888744 7.019509 7.004822 31 C 8.181777 13.498087 10.540470 10.550434 10.482271 32 H 8.287131 5.793909 5.429771 5.613581 6.125570 33 H 4.975811 6.014507 5.567985 2.730963 3.430483 34 H 4.736796 2.554546 4.532843 2.450270 1.971215 35 H 8.040358 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091036 2.197065 3.374685 3.660617 37 H 2.414053 9.141383 7.660414 5.190175 5.092495 38 H 4.382148 10.827296 8.803128 7.130236 7.041989 39 H 6.736116 12.823600 10.462715 9.411526 9.314587 40 H 7.149983 11.630215 8.229013 9.037237 9.019669 41 H 4.964121 9.353766 5.950235 6.595797 6.614318 42 H 4.915191 6.231099 2.319002 3.301506 4.064215 43 H 3.896484 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025304 0.000000 10 N 15.551495 14.356897 13.522652 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786721 14.303346 13 C 3.592297 2.430310 1.440389 4.667904 12.103730 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484951 3.304165 2.947598 4.639549 12.053991 16 C 4.470680 3.855121 3.565055 5.563306 12.892799 17 C 5.183194 4.477012 4.553465 6.595860 13.670328 18 C 5.880342 4.692807 5.039058 6.838393 13.650751 19 C 5.869879 4.233081 4.612011 6.140418 12.897862 20 C 5.192199 3.495022 3.581946 5.041733 12.115821 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833489 4.842469 1.342015 8.896677 23 C 8.440683 7.954814 6.795583 2.303909 7.769469 24 C 8.856840 8.010770 6.990410 1.335829 6.853888 25 C 10.279968 9.321067 8.355243 2.435634 5.383617 26 C 11.269786 10.483329 9.437149 3.713668 4.829004 27 C 12.590098 11.707268 10.705873 4.855388 3.506361 28 C 13.001989 11.894171 11.008786 5.056402 2.591694 29 C 12.161588 10.889684 10.103470 4.214294 3.507998 30 C 10.792314 9.567191 8.752191 2.829927 4.828908 31 C 14.406509 13.246618 12.391548 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573981 13.991203 34 H 4.291981 4.220797 3.696800 5.770764 13.118165 35 H 6.711777 5.591353 6.048736 7.763101 14.319474 36 H 6.271078 4.752663 4.175273 2.554825 9.726330 37 H 9.155209 8.850604 7.639325 3.340612 7.706684 38 H 11.112700 10.540574 9.409487 4.073005 5.627612 39 H 13.384509 12.610513 11.561255 5.818396 3.488867 40 H 12.663844 11.238486 10.557804 4.853408 3.490797 41 H 10.203349 8.824302 8.115027 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771776 11.977926 43 H 3.976944 3.229458 2.076828 4.558857 11.818882 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769865 2.560141 1.561567 0.000000 16 C 4.344732 3.973156 3.596001 2.563570 1.398167 17 C 4.845680 4.977282 4.736173 3.831991 2.395750 18 C 5.237580 5.728983 5.113320 4.359612 2.798074 19 C 5.075627 5.575957 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492365 1.477787 2.424131 22 C 6.825065 5.510215 3.564090 2.565697 3.609127 23 C 8.803736 7.155572 5.615324 4.720236 5.829932 24 C 9.012398 7.591635 5.669796 4.785900 5.750682 25 C 10.377491 9.017230 6.990698 6.156732 7.027686 26 C 11.481338 9.980393 8.107594 7.287125 8.231591 27 C 12.749028 11.304257 9.344431 8.548164 9.429208 28 C 13.017460 11.747236 9.604985 8.834262 9.585809 29 C 12.061746 10.948363 8.689276 7.934578 8.580565 30 C 10.717793 9.578399 7.347674 6.561150 7.249823 31 C 14.391938 13.155533 10.978042 10.229298 10.940317 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495540 3.750859 3.837999 2.795637 2.181880 35 H 6.026126 6.686831 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627047 7.870233 6.525514 5.665560 6.792379 38 H 11.451115 9.812759 8.150100 7.331381 8.366546 39 H 13.614277 12.086434 10.224045 9.433933 10.358456 40 H 12.455974 11.492164 9.143876 8.431393 8.956571 41 H 10.017157 9.040460 6.715116 5.953650 6.519442 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670021 4.969602 4.268685 2.993037 22 C 4.481464 5.647098 6.067362 5.479542 4.284597 23 C 6.415133 7.602570 8.202285 7.778010 6.647912 24 C 6.527366 7.605179 7.972876 7.379808 6.293847 25 C 7.833039 8.820721 9.069372 8.415775 7.410311 26 C 8.945519 9.968931 10.312559 9.731094 8.717378 27 C 10.172298 11.132165 11.385275 10.759634 9.804043 28 C 10.416567 11.275407 11.357645 10.636021 9.763156 29 C 9.485412 10.280714 10.247322 9.451908 8.621118 30 C 8.160717 9.013754 9.047717 8.270405 7.369642 31 C 11.776440 12.586951 12.608379 11.867132 11.047799 32 H 5.000558 5.242005 5.486608 5.394497 5.087172 33 H 4.300763 5.449140 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686669 37 H 7.272519 8.466191 9.145168 8.792231 7.676634 38 H 8.983742 10.075579 10.557820 10.066869 9.009475 39 H 11.049105 12.032714 12.347009 11.765511 10.798843 40 H 9.907606 10.605626 10.431881 9.570214 8.831501 41 H 7.503985 8.289218 8.208409 7.354850 6.493239 42 H 4.066160 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971949 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221567 32 H 6.597227 7.805571 9.842309 10.005823 11.351614 33 H 4.647157 5.271558 6.603274 7.213126 8.658097 34 H 3.873563 4.588304 6.223343 6.566677 7.935356 35 H 6.005842 7.061417 9.143268 8.881444 9.916285 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240861 2.943643 38 H 6.202554 4.841418 2.712798 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954636 6.192113 5.917924 4.623381 3.405000 41 H 4.477440 3.778543 4.072689 2.667574 2.149547 42 H 2.693317 3.888081 6.087806 5.899804 7.096050 43 H 2.770718 3.486266 5.205682 5.384642 6.699866 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487113 13.738608 13.958706 12.959224 11.629334 33 H 9.506985 10.858691 11.417688 10.729377 9.360745 34 H 8.931433 10.213113 10.598295 9.781511 8.437790 35 H 11.154292 12.180990 12.101142 10.975354 9.830814 36 H 6.252443 7.325324 7.314283 6.223414 4.923615 37 H 2.884833 4.218142 5.266986 5.308235 4.319971 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300022 9.451077 9.560136 8.541038 7.253113 43 H 7.708933 8.959672 9.316905 8.507566 7.182069 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836390 4.164470 0.000000 34 H 11.984582 5.223718 3.852470 0.000000 35 H 13.308262 6.126479 7.329373 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821532 37 H 6.598421 10.681201 7.211779 6.970735 10.070357 38 H 4.576424 12.486597 9.235737 8.839574 11.427274 39 H 2.672291 14.623026 11.574789 11.020966 13.143188 40 H 2.674147 13.303381 11.360115 10.304224 11.102497 41 H 4.593617 10.882896 8.934953 7.896130 8.979041 42 H 10.883979 4.586868 3.829267 4.541590 6.136186 43 H 10.691767 5.131900 2.758222 4.519607 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607656 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548048 6.333962 4.960918 4.306063 0.000000 41 H 4.115068 4.805245 4.303163 4.959302 2.478216 42 H 2.668477 7.061656 8.473452 10.384586 8.879153 43 H 3.314865 6.033461 7.671576 9.781975 9.039489 41 42 43 41 H 0.000000 42 H 6.513080 0.000000 43 H 6.669577 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474050083 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000035 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1786. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1786. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 3162 3041. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000170 0.000000070 0.000000192 2 9 -0.000001530 -0.000000404 0.000000719 3 9 -0.000000508 -0.000000187 -0.000000428 4 8 -0.000000562 -0.000000174 -0.000000016 5 1 -0.000000591 -0.000000157 0.000000264 6 7 -0.000001518 -0.000000517 -0.000000719 7 7 -0.000001216 -0.000000451 -0.000000811 8 7 -0.000000975 -0.000000348 -0.000000692 9 7 0.000000514 0.000000159 0.000000073 10 7 0.000002575 0.000000829 0.000000493 11 6 -0.000001537 -0.000000557 -0.000000826 12 6 -0.000001160 -0.000000412 -0.000000626 13 6 -0.000000584 -0.000000237 -0.000000635 14 6 -0.000000508 -0.000000163 -0.000000191 15 6 -0.000000764 -0.000000255 0.000000004 16 6 -0.000001031 -0.000000289 0.000000293 17 6 -0.000001274 -0.000000343 0.000000441 18 6 -0.000001247 -0.000000360 0.000000323 19 6 -0.000000995 -0.000000266 0.000000018 20 6 -0.000000768 -0.000000269 -0.000000132 21 6 -0.000000119 -0.000000051 -0.000000133 22 6 0.000000178 0.000000054 0.000000035 23 6 0.000000633 0.000000220 0.000000281 24 6 0.000000775 0.000000258 0.000000201 25 6 0.000001158 0.000000382 0.000000271 26 6 0.000001429 0.000000474 0.000000401 27 6 0.000001794 0.000000574 0.000000460 28 6 0.000001895 0.000000604 0.000000387 29 6 0.000001631 0.000000532 0.000000243 30 6 0.000001267 0.000000397 0.000000192 31 6 0.000002259 0.000000748 0.000000490 32 1 -0.000001794 -0.000000632 -0.000000915 33 1 -0.000001023 -0.000000365 -0.000000522 34 1 -0.000001074 -0.000000291 0.000000389 35 1 -0.000001411 -0.000000388 0.000000487 36 1 -0.000000053 -0.000000036 -0.000000230 37 1 0.000000776 0.000000280 0.000000403 38 1 0.000001363 0.000000462 0.000000463 39 1 0.000002004 0.000000666 0.000000570 40 1 0.000001698 0.000000542 0.000000206 41 1 0.000001048 0.000000327 0.000000102 42 1 -0.000000518 -0.000000231 -0.000000788 43 1 -0.000000407 -0.000000193 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002575 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000034 RMS 0.000000008 Search for a local minimum. Step number 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= 1.82D-12 DEPred=-7.59D-12 R=-2.40D-01 Trust test=-2.40D-01 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.55423992D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 -0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 -0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 -0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 -0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 -0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 -0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 -0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00000 0.00000 3.13751 D5 -2.86446 -0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 0.00000 0.00000 -0.00000 -0.00000 1.31340 D8 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-3.10807 0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08496 0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 -0.00000 0.00000 -0.00000 -0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 -0.00000 -0.00000 3.05114 D69 3.06302 0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08270 -0.00000 0.00000 0.00000 0.00000 0.08270 D72 -3.11815 -0.00000 0.00000 0.00000 0.00000 -3.11815 D73 -3.06582 -0.00000 0.00000 0.00000 0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D76 3.13500 0.00000 0.00000 0.00000 0.00000 3.13500 D77 -3.13212 0.00000 0.00000 -0.00000 -0.00000 -3.13213 D78 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D79 -3.09282 -0.00000 0.00000 -0.00004 -0.00004 -3.09286 D80 0.04959 -0.00000 0.00000 -0.00004 -0.00004 0.04955 D81 0.05905 -0.00000 0.00000 -0.00004 -0.00004 0.05901 D82 -3.08173 -0.00000 0.00000 -0.00004 -0.00004 -3.08177 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D87 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.605335D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200621 5.357295 7.722661 2 9 0 -0.349925 7.417933 1.469623 3 9 0 2.952295 10.149495 4.814113 4 8 0 2.729754 5.925646 5.047762 5 1 0 1.785144 5.732429 4.980052 6 7 0 5.158139 6.088293 1.631974 7 7 0 4.906014 8.150125 2.525584 8 7 0 4.745845 7.199229 3.471107 9 7 0 1.882680 7.727843 8.746254 10 7 0 -0.105242 9.146653 15.942542 11 6 0 5.151695 7.433675 1.444586 12 6 0 4.894494 5.980079 2.920972 13 6 0 4.414077 7.549008 4.828422 14 6 0 2.914225 7.317102 5.135082 15 6 0 2.014235 8.094526 4.123093 16 6 0 1.193724 7.391103 3.236058 17 6 0 0.433825 8.105568 2.322593 18 6 0 0.417217 9.501091 2.306414 19 6 0 1.256586 10.199053 3.160038 20 6 0 2.045114 9.486317 4.023921 21 6 0 2.562539 7.842267 6.470886 22 6 0 2.206061 7.121806 7.593367 23 6 0 1.769425 5.504772 9.340497 24 6 0 1.643087 6.851459 9.725532 25 6 0 1.270721 7.321067 11.068397 26 6 0 1.070063 6.427764 12.128676 27 6 0 0.716105 6.893108 13.384908 28 6 0 0.558533 8.268836 13.596115 29 6 0 0.758891 9.171488 12.542732 30 6 0 1.112098 8.695798 11.291395 31 6 0 0.192522 8.752927 14.890556 32 1 0 5.339624 7.900396 0.486923 33 1 0 4.803702 5.067501 3.491970 34 1 0 1.168355 6.308355 3.198602 35 1 0 -0.298597 9.996188 1.649616 36 1 0 2.576521 8.920319 6.595972 37 1 0 1.619116 4.621714 9.947166 38 1 0 1.191538 5.359514 11.987046 39 1 0 0.562481 6.197423 14.202317 40 1 0 0.636515 10.235976 12.710076 41 1 0 1.268472 9.385572 10.469764 42 1 0 4.668003 8.597193 4.970532 43 1 0 4.998712 6.932094 5.515100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060595 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799152 4.441008 4.571679 0.966543 0.000000 6 N 6.810120 5.668604 5.611160 4.194176 4.765853 7 N 6.490659 5.410734 3.612736 4.005720 4.648601 8 N 5.286454 5.479109 3.704667 2.858754 3.632378 9 N 2.601601 7.617738 4.740275 4.200511 4.263270 10 N 9.340380 14.577851 11.584307 11.709327 11.636438 11 C 7.241161 5.501699 4.854560 4.595957 5.169857 12 C 5.540851 5.628301 4.973947 3.035177 3.737540 13 C 4.252012 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525932 3.617724 2.362279 2.463943 2.523165 16 C 5.027904 2.346032 3.632018 2.790917 2.478404 17 C 6.311521 1.347095 4.089987 4.177307 3.810504 18 C 7.048922 2.372398 3.624307 5.064249 4.818960 19 C 6.719475 3.629463 2.369356 4.898543 4.852067 20 C 5.545600 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803028 2.867073 2.393048 2.697841 22 C 1.769250 6.642364 4.177082 2.860972 2.989474 23 C 1.680796 8.372723 6.592480 4.418931 4.366413 24 C 2.560247 8.511934 6.059134 4.890758 4.877704 25 C 3.989369 9.735109 7.067090 6.350120 6.313189 26 C 4.673012 10.798714 8.420031 7.290134 7.217871 27 C 6.051740 11.974385 9.437326 8.631267 8.551704 28 C 6.758032 12.190207 9.294651 9.125738 9.065015 29 C 6.313457 11.265797 8.093150 8.402046 8.371049 30 C 5.006630 10.011876 6.888740 7.019509 7.004827 31 C 8.181778 13.498070 10.540468 10.550434 10.482268 32 H 8.287134 5.793913 5.429766 5.613582 6.125570 33 H 4.975817 6.014506 5.567982 2.730963 3.430482 34 H 4.736791 2.554546 4.532843 2.450270 1.971213 35 H 8.040354 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091034 2.197066 3.374685 3.660617 37 H 2.414053 9.141373 7.660415 5.190175 5.092492 38 H 4.382149 10.827252 8.803133 7.130237 7.041974 39 H 6.736117 12.823558 10.462718 9.411526 9.314575 40 H 7.149984 11.630228 8.229006 9.037237 9.019676 41 H 4.964121 9.353788 5.950229 6.595797 6.614329 42 H 4.915194 6.231101 2.319000 3.301506 4.064215 43 H 3.896489 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929329 6.025307 0.000000 10 N 15.551499 14.356898 13.522655 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205802 1.345761 6.786724 14.303351 13 C 3.592297 2.430310 1.440389 4.667907 12.103734 14 C 4.337844 3.386832 2.477406 3.778009 11.369505 15 C 4.484950 3.304165 2.947598 4.639546 12.053985 16 C 4.470681 3.855124 3.565056 5.563300 12.892789 17 C 5.183194 4.477015 4.553466 6.595853 13.670313 18 C 5.880340 4.692807 5.039057 6.838387 13.650736 19 C 5.869876 4.233079 4.612010 6.140414 12.897850 20 C 5.192196 3.495020 3.581944 5.041731 12.115814 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440688 7.954818 6.795588 2.303909 7.769471 24 C 8.856844 8.010772 6.990414 1.335829 6.853889 25 C 10.279972 9.321070 8.355247 2.435633 5.383617 26 C 11.269799 10.483340 9.437163 3.713668 4.829004 27 C 12.590109 11.707277 10.705885 4.855388 3.506361 28 C 13.001993 11.894173 11.008789 5.056402 2.591694 29 C 12.161584 10.889677 10.103465 4.214293 3.507998 30 C 10.792309 9.567183 8.752185 2.829925 4.828909 31 C 14.406513 13.246619 12.391551 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573985 13.991210 34 H 4.291985 4.220801 3.696803 5.770758 13.118155 35 H 6.711775 5.591354 6.048736 7.763094 14.319456 36 H 6.271076 4.752662 4.175272 2.554824 9.726328 37 H 9.155214 8.850607 7.639329 3.340613 7.706688 38 H 11.112720 10.540593 9.409509 4.073008 5.627612 39 H 13.384525 12.610528 11.561273 5.818396 3.488867 40 H 12.663834 11.238473 10.557792 4.853406 3.490798 41 H 10.203337 8.824286 8.115012 2.468969 5.647608 42 H 4.204853 2.496856 2.051497 4.771778 11.977929 43 H 3.976945 3.229458 2.076828 4.558862 11.818890 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769864 2.560141 1.561567 0.000000 16 C 4.344735 3.973156 3.596002 2.563570 1.398167 17 C 4.845682 4.977282 4.736174 3.831991 2.395749 18 C 5.237579 5.728981 5.113321 4.359612 2.798073 19 C 5.075624 5.575955 4.447021 3.867067 2.435270 20 C 4.529586 4.650717 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825066 5.510217 3.564092 2.565697 3.609125 23 C 8.803740 7.155577 5.615328 4.720236 5.829929 24 C 9.012401 7.591640 5.669801 4.785901 5.750678 25 C 10.377494 9.017235 6.990703 6.156732 7.027681 26 C 11.481349 9.980407 8.107609 7.287127 8.231581 27 C 12.749038 11.304270 9.344445 8.548165 9.429198 28 C 13.017461 11.747241 9.604989 8.834261 9.585803 29 C 12.061740 10.948360 8.689270 7.934576 8.580564 30 C 10.717786 9.578395 7.347667 6.561147 7.249823 31 C 14.391940 13.155538 10.978046 10.229298 10.940311 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845310 3.366102 4.164411 34 H 4.495544 3.750862 3.838001 2.795637 2.181880 35 H 6.026126 6.686829 6.188926 5.445016 3.883761 36 H 5.947975 5.246298 2.895054 2.195119 2.667064 37 H 9.627050 7.870239 6.525518 5.665560 6.792376 38 H 11.451133 9.812782 8.150125 7.331385 8.366533 39 H 13.614291 12.086453 10.224064 9.433935 10.358444 40 H 12.455963 11.492154 9.143863 8.431389 8.956573 41 H 10.017143 9.040447 6.715098 5.953646 6.519448 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765267 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541372 4.670020 4.969601 4.268685 2.993036 22 C 4.481460 5.647093 6.067358 5.479540 4.284595 23 C 6.415127 7.602562 8.202278 7.778005 6.647909 24 C 6.527359 7.605170 7.972868 7.379802 6.293844 25 C 7.833030 8.820710 9.069362 8.415768 7.410306 26 C 8.945500 9.968906 10.312536 9.731079 8.717370 27 C 10.172279 11.132141 11.385251 10.759617 9.804034 28 C 10.416557 11.275394 11.357631 10.636011 9.763150 29 C 9.485412 10.280715 10.247321 9.451907 8.621116 30 C 8.160719 9.013758 9.047720 8.270406 7.369642 31 C 11.776429 12.586937 12.608365 11.867121 11.047792 32 H 5.000561 5.242007 5.486608 5.394494 5.087169 33 H 4.300762 5.449139 6.348505 6.247002 5.236288 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896541 2.686669 37 H 7.272512 8.466183 9.145161 8.792226 7.676631 38 H 8.983715 10.075544 10.557787 10.066849 9.009465 39 H 11.049080 12.032681 12.346977 11.765490 10.798832 40 H 9.907613 10.605636 10.431890 9.570218 8.831502 41 H 7.503998 8.289236 8.208426 7.354861 6.493244 42 H 4.066162 5.018121 5.097425 4.181101 2.926800 43 H 4.458998 5.692745 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019100 2.506587 1.400873 27 C 7.218997 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216952 4.262233 2.791924 29 C 6.472039 5.549028 4.971951 3.755124 2.420680 30 C 5.105840 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842312 10.005826 11.351616 33 H 4.647158 5.271561 6.603281 7.213133 8.658104 34 H 3.873561 4.588299 6.223336 6.566669 7.935347 35 H 6.005840 7.061413 9.143259 8.881434 9.916273 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202558 4.841420 2.712798 2.746678 2.167458 39 H 8.153574 6.872705 5.057052 4.651567 3.403768 40 H 6.954631 6.192111 5.917925 4.623381 3.405000 41 H 4.477435 3.778541 4.072691 2.667574 2.149547 42 H 2.693317 3.888082 6.087810 5.899808 7.096054 43 H 2.770719 3.486270 5.205690 5.384650 6.699875 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487122 13.738616 13.958707 12.959218 11.629327 33 H 9.507001 10.858707 11.417695 10.729376 9.360743 34 H 8.931413 10.213094 10.598285 9.781511 8.437792 35 H 11.154263 12.180961 12.101126 10.975354 9.830817 36 H 6.252445 7.325325 7.314282 6.223409 4.923611 37 H 2.884834 4.218144 5.266989 5.308239 4.319975 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300038 9.451091 9.560139 8.541030 7.253102 43 H 7.708957 8.959694 9.316913 8.507560 7.182061 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836398 4.164470 0.000000 34 H 11.984572 5.223723 3.852471 0.000000 35 H 13.308245 6.126478 7.329371 4.260448 0.000000 36 H 8.632010 6.781995 5.425806 4.510810 5.821532 37 H 6.598424 10.681204 7.211786 6.970728 10.070349 38 H 4.576424 12.486614 9.235763 8.839546 11.427235 39 H 2.672291 14.623038 11.574810 11.020941 13.143149 40 H 2.674147 13.303369 11.360108 10.304231 11.102508 41 H 4.593617 10.882883 8.934942 7.896143 8.979062 42 H 10.883982 4.586867 3.829267 4.541592 6.136187 43 H 10.691776 5.131900 2.758223 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607661 2.210946 0.000000 39 H 8.326284 4.658933 2.450558 0.000000 40 H 6.548041 6.333966 4.960918 4.306063 0.000000 41 H 4.115060 4.805248 4.303163 4.959302 2.478216 42 H 2.668476 7.061659 8.473479 10.384607 8.879135 43 H 3.314866 6.033467 7.671614 9.782005 9.039473 41 42 43 41 H 0.000000 42 H 6.513056 0.000000 43 H 6.669553 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167520 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475338418 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000037 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2932 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1305 949. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000162 0.000000068 0.000000191 2 9 -0.000001518 -0.000000400 0.000000716 3 9 -0.000000519 -0.000000213 -0.000000449 4 8 -0.000000570 -0.000000196 -0.000000022 5 1 -0.000000571 -0.000000148 0.000000256 6 7 -0.000001516 -0.000000540 -0.000000720 7 7 -0.000001219 -0.000000469 -0.000000842 8 7 -0.000000963 -0.000000395 -0.000000690 9 7 0.000000538 0.000000173 0.000000017 10 7 0.000002575 0.000000836 0.000000514 11 6 -0.000001529 -0.000000491 -0.000000841 12 6 -0.000001168 -0.000000406 -0.000000598 13 6 -0.000000627 -0.000000245 -0.000000610 14 6 -0.000000474 -0.000000140 -0.000000163 15 6 -0.000000753 -0.000000252 0.000000027 16 6 -0.000001042 -0.000000264 0.000000266 17 6 -0.000001298 -0.000000361 0.000000430 18 6 -0.000001218 -0.000000356 0.000000327 19 6 -0.000000974 -0.000000314 0.000000051 20 6 -0.000000781 -0.000000206 -0.000000129 21 6 -0.000000124 -0.000000072 -0.000000171 22 6 0.000000184 0.000000091 0.000000057 23 6 0.000000623 0.000000221 0.000000279 24 6 0.000000734 0.000000237 0.000000260 25 6 0.000001171 0.000000390 0.000000285 26 6 0.000001447 0.000000471 0.000000387 27 6 0.000001801 0.000000629 0.000000485 28 6 0.000001900 0.000000609 0.000000376 29 6 0.000001601 0.000000519 0.000000285 30 6 0.000001252 0.000000384 0.000000193 31 6 0.000002265 0.000000727 0.000000428 32 1 -0.000001790 -0.000000634 -0.000000927 33 1 -0.000001026 -0.000000355 -0.000000514 34 1 -0.000001083 -0.000000299 0.000000396 35 1 -0.000001431 -0.000000393 0.000000481 36 1 -0.000000053 -0.000000031 -0.000000233 37 1 0.000000777 0.000000263 0.000000421 38 1 0.000001382 0.000000449 0.000000454 39 1 0.000002015 0.000000667 0.000000566 40 1 0.000001691 0.000000528 0.000000199 41 1 0.000001039 0.000000332 0.000000089 42 1 -0.000000502 -0.000000229 -0.000000790 43 1 -0.000000409 -0.000000188 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002575 RMS 0.000000790 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 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= 2.14D-11 DEPred=-2.61D-12 R=-8.20D+00 Trust test=-8.20D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-3.83758450D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 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2.25318 A8 1.95706 0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 -0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 -0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 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A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00000 -0.00000 3.13751 D5 -2.86446 0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 -0.00000 0.00000 -0.00000 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1.01763 D45 0.10065 0.00000 0.00000 0.00000 0.00000 0.10065 D46 -3.03392 0.00000 0.00000 0.00000 0.00000 -3.03392 D47 -1.94677 0.00000 0.00000 0.00000 0.00000 -1.94677 D48 1.20185 0.00000 0.00000 0.00000 0.00000 1.20185 D49 2.23870 0.00000 0.00000 0.00000 0.00000 2.23870 D50 -0.89587 0.00000 0.00000 0.00000 0.00000 -0.89587 D51 -3.10981 0.00000 0.00000 -0.00000 -0.00000 -3.10981 D52 -0.02704 0.00000 0.00000 0.00000 0.00000 -0.02704 D53 -0.02174 0.00000 0.00000 -0.00000 -0.00000 -0.02174 D54 3.06102 0.00000 0.00000 0.00000 0.00000 3.06102 D55 0.05271 0.00000 0.00000 0.00000 0.00000 0.05271 D56 -3.12603 0.00000 0.00000 0.00000 0.00000 -3.12603 D57 -3.03419 0.00000 0.00000 0.00000 0.00000 -3.03418 D58 0.07026 -0.00000 0.00000 0.00000 0.00000 0.07026 D59 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D60 -0.05385 -0.00000 0.00000 -0.00000 -0.00000 -0.05385 D61 0.05274 -0.00000 0.00000 -0.00000 -0.00000 0.05274 D62 -3.13896 -0.00000 0.00000 -0.00000 -0.00000 -3.13896 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08437 -0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 -0.00000 -0.00000 3.05114 D69 3.06302 -0.00000 0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 -0.00000 -0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00000 -0.00000 0.08269 D72 -3.11815 -0.00000 0.00000 -0.00001 -0.00001 -3.11815 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13213 -0.00000 0.00000 0.00001 0.00001 -3.13212 D78 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D79 -3.09286 0.00000 0.00000 0.00006 0.00006 -3.09279 D80 0.04955 0.00000 0.00000 0.00006 0.00006 0.04961 D81 0.05901 0.00000 0.00000 0.00006 0.00006 0.05907 D82 -3.08177 0.00000 0.00000 0.00006 0.00006 -3.08171 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.939497D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200596 5.357297 7.722655 2 9 0 -0.349913 7.417962 1.469605 3 9 0 2.952306 10.149495 4.814117 4 8 0 2.729735 5.925648 5.047758 5 1 0 1.785124 5.732438 4.980043 6 7 0 5.158139 6.088274 1.631984 7 7 0 4.906021 8.150108 2.525590 8 7 0 4.745843 7.199215 3.471114 9 7 0 1.882673 7.727845 8.746253 10 7 0 -0.105225 9.146645 15.942551 11 6 0 5.151703 7.433656 1.444594 12 6 0 4.894488 5.980063 2.920981 13 6 0 4.414072 7.548997 4.828427 14 6 0 2.914216 7.317103 5.135081 15 6 0 2.014237 8.094534 4.123088 16 6 0 1.193726 7.391118 3.236048 17 6 0 0.433836 8.105590 2.322581 18 6 0 0.417236 9.501113 2.306405 19 6 0 1.256605 10.199068 3.160035 20 6 0 2.045125 9.486325 4.023920 21 6 0 2.562530 7.842268 6.470884 22 6 0 2.206048 7.121808 7.593364 23 6 0 1.769405 5.504774 9.340493 24 6 0 1.643078 6.851461 9.725530 25 6 0 1.270718 7.321068 11.068397 26 6 0 1.070129 6.427767 12.128692 27 6 0 0.716176 6.893109 13.384926 28 6 0 0.558540 8.268832 13.596120 29 6 0 0.758831 9.171481 12.542721 30 6 0 1.112033 8.695793 11.291382 31 6 0 0.192534 8.752920 14.890563 32 1 0 5.339639 7.900374 0.486931 33 1 0 4.803687 5.067487 3.491980 34 1 0 1.168350 6.308370 3.198590 35 1 0 -0.298572 9.996216 1.649605 36 1 0 2.576518 8.920320 6.595971 37 1 0 1.619087 4.621716 9.947160 38 1 0 1.191659 5.359522 11.987072 39 1 0 0.562606 6.197427 14.202347 40 1 0 0.636405 10.235966 12.710054 41 1 0 1.268354 9.385566 10.469739 42 1 0 4.668005 8.597181 4.970538 43 1 0 4.998700 6.932080 5.515108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060600 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799155 4.441008 4.571678 0.966543 0.000000 6 N 6.810115 5.668604 5.611166 4.194175 4.765852 7 N 6.490655 5.410730 3.612742 4.005718 4.648599 8 N 5.286450 5.479108 3.704671 2.858753 3.632377 9 N 2.601601 7.617748 4.740274 4.200511 4.263273 10 N 9.340378 14.577873 11.584311 11.709327 11.636443 11 C 7.241157 5.501696 4.854566 4.595955 5.169855 12 C 5.540845 5.628302 4.973952 3.035176 3.737539 13 C 4.252009 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617725 2.362279 2.463943 2.523165 16 C 5.027908 2.346032 3.632018 2.790917 2.478404 17 C 6.311526 1.347095 4.089987 4.177307 3.810503 18 C 7.048925 2.372398 3.624307 5.064249 4.818959 19 C 6.719477 3.629464 2.369356 4.898543 4.852066 20 C 5.545601 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803030 2.867072 2.393048 2.697842 22 C 1.769251 6.642369 4.177081 2.860972 2.989477 23 C 1.680796 8.372734 6.592479 4.418930 4.366417 24 C 2.560246 8.511947 6.059133 4.890757 4.877708 25 C 3.989368 9.735125 7.067090 6.350120 6.313194 26 C 4.673010 10.798757 8.420027 7.290133 7.217886 27 C 6.051738 11.974427 9.437325 8.631267 8.551717 28 C 6.758030 12.190227 9.294654 9.125738 9.065019 29 C 6.313456 11.265792 8.093156 8.402046 8.371045 30 C 5.006630 10.011865 6.888746 7.019509 7.004821 31 C 8.181777 13.498092 10.540471 10.550434 10.482273 32 H 8.287131 5.793909 5.429773 5.613580 6.125568 33 H 4.975810 6.014510 5.567986 2.730963 3.430483 34 H 4.736796 2.554546 4.532843 2.450270 1.971214 35 H 8.040357 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091036 2.197065 3.374685 3.660617 37 H 2.414053 9.141384 7.660414 5.190175 5.092497 38 H 4.382147 10.827314 8.803125 7.130236 7.041997 39 H 6.736115 12.823616 10.462714 9.411526 9.314594 40 H 7.149983 11.630206 8.229016 9.037237 9.019667 41 H 4.964121 9.353752 5.950239 6.595797 6.614314 42 H 4.915192 6.231099 2.319002 3.301506 4.064215 43 H 3.896484 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001855 6.929328 6.025304 0.000000 10 N 15.551494 14.356898 13.522651 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786720 14.303344 13 C 3.592297 2.430310 1.440389 4.667904 12.103729 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484952 3.304165 2.947599 4.639549 12.053993 16 C 4.470681 3.855121 3.565055 5.563307 12.892803 17 C 5.183197 4.477012 4.553466 6.595861 13.670331 18 C 5.880346 4.692808 5.039059 6.838393 13.650754 19 C 5.869883 4.233083 4.612013 6.140418 12.897864 20 C 5.192202 3.495024 3.581947 5.041733 12.115823 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833489 4.842468 1.342015 8.896677 23 C 8.440681 7.954814 6.795582 2.303909 7.769468 24 C 8.856839 8.010769 6.990409 1.335829 6.853888 25 C 10.279967 9.321067 8.355242 2.435634 5.383617 26 C 11.269781 10.483325 9.437143 3.713667 4.829004 27 C 12.590093 11.707264 10.705867 4.855387 3.506361 28 C 13.001988 11.894172 11.008785 5.056402 2.591694 29 C 12.161590 10.889688 10.103473 4.214295 3.507998 30 C 10.792317 9.567195 8.752195 2.829928 4.828908 31 C 14.406508 13.246618 12.391547 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433987 33 H 2.151099 3.232173 2.132615 6.573980 13.991200 34 H 4.291982 4.220796 3.696800 5.770765 13.118168 35 H 6.711782 5.591355 6.048738 7.763101 14.319478 36 H 6.271078 4.752664 4.175274 2.554825 9.726331 37 H 9.155208 8.850604 7.639325 3.340612 7.706682 38 H 11.112690 10.540565 9.409476 4.073004 5.627613 39 H 13.384501 12.610507 11.561247 5.818395 3.488867 40 H 12.663849 11.238494 10.557811 4.853409 3.490797 41 H 10.203355 8.824311 8.115036 2.468973 5.647608 42 H 4.204853 2.496857 2.051497 4.771776 11.977926 43 H 3.976944 3.229459 2.076828 4.558855 11.818879 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177893 3.769867 2.560141 1.561567 0.000000 16 C 4.344733 3.973158 3.596001 2.563570 1.398167 17 C 4.845681 4.977285 4.736174 3.831991 2.395750 18 C 5.237583 5.728986 5.113321 4.359612 2.798074 19 C 5.075631 5.575961 4.447022 3.867067 2.435271 20 C 4.529591 4.650722 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825065 5.510214 3.564090 2.565697 3.609127 23 C 8.803735 7.155570 5.615323 4.720236 5.829932 24 C 9.012397 7.591633 5.669795 4.785900 5.750682 25 C 10.377491 9.017228 6.990697 6.156732 7.027687 26 C 11.481333 9.980386 8.107587 7.287124 8.231594 27 C 12.749024 11.304251 9.344426 8.548164 9.429211 28 C 13.017459 11.747234 9.604984 8.834262 9.585810 29 C 12.061750 10.948366 8.689279 7.934580 8.580564 30 C 10.717796 9.578401 7.347679 6.561151 7.249822 31 C 14.391938 13.155531 10.978041 10.229299 10.940319 32 H 1.081787 3.132148 4.452946 5.275241 4.931292 33 H 3.148279 1.080315 2.845309 3.366103 4.164414 34 H 4.495539 3.750860 3.837999 2.795637 2.181880 35 H 6.026130 6.686834 6.188926 5.445016 3.883761 36 H 5.947978 5.246299 2.895055 2.195119 2.667065 37 H 9.627046 7.870232 6.525514 5.665560 6.792379 38 H 11.451106 9.812748 8.150088 7.331379 8.366550 39 H 13.614270 12.086426 10.224036 9.433932 10.358461 40 H 12.455981 11.492169 9.143884 8.431395 8.956570 41 H 10.017165 9.040467 6.715126 5.953652 6.519438 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670021 4.969602 4.268685 2.993036 22 C 4.481464 5.647098 6.067361 5.479541 4.284597 23 C 6.415134 7.602571 8.202285 7.778009 6.647911 24 C 6.527367 7.605180 7.972877 7.379808 6.293847 25 C 7.833041 8.820723 9.069374 8.415776 7.410311 26 C 8.945526 9.968940 10.312567 9.731099 8.717381 27 C 10.172305 11.132174 11.385283 10.759639 9.804046 28 C 10.416570 11.275410 11.357647 10.636023 9.763157 29 C 9.485410 10.280711 10.247318 9.451906 8.621117 30 C 8.160714 9.013749 9.047712 8.270402 7.369641 31 C 11.776442 12.586955 12.608383 11.867134 11.047801 32 H 5.000558 5.242006 5.486611 5.394501 5.087175 33 H 4.300765 5.449143 6.348510 6.247007 5.236292 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837375 3.896540 2.686669 37 H 7.272519 8.466192 9.145168 8.792230 7.676634 38 H 8.983752 10.075593 10.557832 10.066877 9.009479 39 H 11.049114 12.032727 12.347021 11.765519 10.798847 40 H 9.907601 10.605618 10.431873 9.570208 8.831500 41 H 7.503977 8.289206 8.208396 7.354842 6.493235 42 H 4.066160 5.018120 5.097424 4.181102 2.926801 43 H 4.458997 5.692744 6.155121 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019872 4.726648 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403885 3.775190 2.420118 28 C 7.413967 6.329536 5.216950 4.262233 2.791923 29 C 6.472043 5.549030 4.971949 3.755124 2.420680 30 C 5.105844 4.165289 3.797461 2.476987 1.401704 31 C 8.794154 7.743634 6.621197 5.691853 4.221567 32 H 6.597227 7.805571 9.842308 10.005823 11.351614 33 H 4.647157 5.271557 6.603271 7.213124 8.658094 34 H 3.873563 4.588304 6.223344 6.566678 7.935358 35 H 6.005841 7.061417 9.143267 8.881444 9.916287 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202551 4.841416 2.712797 2.746677 2.167458 39 H 8.153571 6.872703 5.057051 4.651567 3.403768 40 H 6.954638 6.192114 5.917923 4.623381 3.405000 41 H 4.477443 3.778544 4.072689 2.667574 2.149547 42 H 2.693318 3.888081 6.087806 5.899803 7.096049 43 H 2.770717 3.486266 5.205681 5.384640 6.699864 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487108 13.738605 13.958707 12.959228 11.629338 33 H 9.506977 10.858684 11.417685 10.729378 9.360747 34 H 8.931440 10.213120 10.598297 9.781508 8.437787 35 H 11.154301 12.180999 12.101145 10.975348 9.830807 36 H 6.252442 7.325323 7.314284 6.223416 4.923618 37 H 2.884832 4.218140 5.266984 5.308233 4.319970 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300015 9.451071 9.560135 8.541044 7.253119 43 H 7.708923 8.959663 9.316902 8.507570 7.182075 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836387 4.164470 0.000000 34 H 11.984585 5.223717 3.852472 0.000000 35 H 13.308265 6.126483 7.329377 4.260448 0.000000 36 H 8.632013 6.781998 5.425806 4.510811 5.821532 37 H 6.598419 10.681200 7.211778 6.970736 10.070356 38 H 4.576424 12.486589 9.235725 8.839586 11.427289 39 H 2.672291 14.623020 11.574779 11.020976 13.143202 40 H 2.674147 13.303388 11.360119 10.304219 11.102486 41 H 4.593617 10.882904 8.934959 7.896122 8.979026 42 H 10.883979 4.586868 3.829267 4.541590 6.136186 43 H 10.691765 5.131900 2.758222 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607654 2.210948 0.000000 39 H 8.326280 4.658931 2.450559 0.000000 40 H 6.548051 6.333960 4.960918 4.306063 0.000000 41 H 4.115072 4.805243 4.303163 4.959302 2.478216 42 H 2.668477 7.061656 8.473439 10.384577 8.879163 43 H 3.314865 6.033460 7.671559 9.781961 9.039498 41 42 43 41 H 0.000000 42 H 6.513094 0.000000 43 H 6.669590 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473406523 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000056 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2149. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3410. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 3162 3041. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000188 0.000000070 0.000000158 2 9 -0.000001545 -0.000000403 0.000000725 3 9 -0.000000533 -0.000000186 -0.000000433 4 8 -0.000000559 -0.000000140 -0.000000008 5 1 -0.000000611 -0.000000165 0.000000278 6 7 -0.000001522 -0.000000523 -0.000000688 7 7 -0.000001207 -0.000000406 -0.000000783 8 7 -0.000000995 -0.000000317 -0.000000702 9 7 0.000000492 0.000000151 0.000000135 10 7 0.000002568 0.000000831 0.000000496 11 6 -0.000001553 -0.000000613 -0.000000798 12 6 -0.000001145 -0.000000427 -0.000000670 13 6 -0.000000526 -0.000000219 -0.000000650 14 6 -0.000000547 -0.000000227 -0.000000204 15 6 -0.000000795 -0.000000192 -0.000000048 16 6 -0.000001027 -0.000000327 0.000000320 17 6 -0.000001243 -0.000000348 0.000000456 18 6 -0.000001279 -0.000000342 0.000000321 19 6 -0.000000989 -0.000000270 0.000000012 20 6 -0.000000729 -0.000000304 -0.000000127 21 6 -0.000000109 -0.000000019 -0.000000080 22 6 0.000000175 0.000000020 -0.000000023 23 6 0.000000636 0.000000210 0.000000308 24 6 0.000000830 0.000000286 0.000000139 25 6 0.000001141 0.000000366 0.000000258 26 6 0.000001413 0.000000479 0.000000444 27 6 0.000001794 0.000000566 0.000000442 28 6 0.000001879 0.000000630 0.000000422 29 6 0.000001641 0.000000502 0.000000242 30 6 0.000001261 0.000000435 0.000000220 31 6 0.000002285 0.000000726 0.000000441 32 1 -0.000001798 -0.000000629 -0.000000906 33 1 -0.000001019 -0.000000365 -0.000000542 34 1 -0.000001059 -0.000000286 0.000000379 35 1 -0.000001392 -0.000000378 0.000000485 36 1 -0.000000053 -0.000000051 -0.000000227 37 1 0.000000773 0.000000289 0.000000387 38 1 0.000001348 0.000000476 0.000000477 39 1 0.000002004 0.000000665 0.000000569 40 1 0.000001700 0.000000542 0.000000202 41 1 0.000001052 0.000000324 0.000000103 42 1 -0.000000541 -0.000000234 -0.000000788 43 1 -0.000000407 -0.000000197 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002568 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000019 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= -1.86D-11 DEPred=-5.94D-12 R= 3.14D+00 Trust test= 3.14D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-6.40153251D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609782D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 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0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-9.228026D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200627 5.357295 7.722662 2 9 0 -0.349927 7.417927 1.469627 3 9 0 2.952291 10.149494 4.814112 4 8 0 2.729758 5.925646 5.047762 5 1 0 1.785148 5.732427 4.980054 6 7 0 5.158139 6.088297 1.631972 7 7 0 4.906012 8.150129 2.525583 8 7 0 4.745845 7.199233 3.471105 9 7 0 1.882682 7.727842 8.746254 10 7 0 -0.105246 9.146655 15.942540 11 6 0 5.151693 7.433680 1.444584 12 6 0 4.894496 5.980082 2.920970 13 6 0 4.414078 7.549010 4.828421 14 6 0 2.914226 7.317102 5.135082 15 6 0 2.014234 8.094524 4.123093 16 6 0 1.193723 7.391099 3.236061 17 6 0 0.433823 8.105563 2.322596 18 6 0 0.417213 9.501086 2.306415 19 6 0 1.256582 10.199049 3.160038 20 6 0 2.045112 9.486315 4.023921 21 6 0 2.562540 7.842267 6.470886 22 6 0 2.206064 7.121806 7.593367 23 6 0 1.769430 5.504771 9.340499 24 6 0 1.643090 6.851458 9.725533 25 6 0 1.270722 7.321067 11.068397 26 6 0 1.070047 6.427763 12.128673 27 6 0 0.716089 6.893108 13.384904 28 6 0 0.558531 8.268836 13.596115 29 6 0 0.758906 9.171490 12.542735 30 6 0 1.112113 8.695799 11.291398 31 6 0 0.192519 8.752928 14.890554 32 1 0 5.339620 7.900401 0.486921 33 1 0 4.803705 5.067504 3.491968 34 1 0 1.168356 6.308351 3.198605 35 1 0 -0.298602 9.996182 1.649618 36 1 0 2.576521 8.920319 6.595972 37 1 0 1.619124 4.621713 9.947167 38 1 0 1.191509 5.359512 11.987040 39 1 0 0.562451 6.197422 14.202310 40 1 0 0.636541 10.235979 12.710081 41 1 0 1.268500 9.385574 10.469770 42 1 0 4.668002 8.597196 4.970531 43 1 0 4.998715 6.932098 5.515099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060594 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951203 4.236155 0.000000 5 H 2.799151 4.441008 4.571679 0.966543 0.000000 6 N 6.810121 5.668603 5.611159 4.194177 4.765854 7 N 6.490659 5.410735 3.612734 4.005720 4.648602 8 N 5.286455 5.479109 3.704666 2.858755 3.632378 9 N 2.601601 7.617736 4.740275 4.200511 4.263269 10 N 9.340380 14.577846 11.584306 11.709327 11.636436 11 C 7.241162 5.501699 4.854558 4.595958 5.169858 12 C 5.540852 5.628300 4.973946 3.035178 3.737540 13 C 4.252013 5.830474 2.983210 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525932 3.617724 2.362279 2.463943 2.523165 16 C 5.027903 2.346032 3.632018 2.790917 2.478404 17 C 6.311521 1.347095 4.089987 4.177306 3.810504 18 C 7.048922 2.372398 3.624307 5.064249 4.818960 19 C 6.719475 3.629463 2.369356 4.898543 4.852067 20 C 5.545600 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803028 2.867073 2.393048 2.697841 22 C 1.769250 6.642363 4.177082 2.860971 2.989474 23 C 1.680796 8.372722 6.592480 4.418931 4.366412 24 C 2.560247 8.511932 6.059134 4.890758 4.877702 25 C 3.989369 9.735106 7.067090 6.350120 6.313188 26 C 4.673012 10.798704 8.420032 7.290134 7.217868 27 C 6.051740 11.974375 9.437327 8.631267 8.551700 28 C 6.758032 12.190203 9.294651 9.125738 9.065013 29 C 6.313458 11.265799 8.093148 8.402046 8.371050 30 C 5.006630 10.011879 6.888739 7.019509 7.004828 31 C 8.181779 13.498066 10.540467 10.550434 10.482267 32 H 8.287135 5.793914 5.429764 5.613583 6.125571 33 H 4.975818 6.014505 5.567982 2.730963 3.430482 34 H 4.736791 2.554546 4.532843 2.450270 1.971213 35 H 8.040354 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091034 2.197067 3.374685 3.660617 37 H 2.414052 9.141371 7.660415 5.190175 5.092491 38 H 4.382150 10.827238 8.803135 7.130237 7.041969 39 H 6.736117 12.823545 10.462719 9.411526 9.314570 40 H 7.149984 11.630234 8.229004 9.037237 9.019678 41 H 4.964121 9.353797 5.950226 6.595797 6.614332 42 H 4.915194 6.231102 2.319000 3.301506 4.064215 43 H 3.896490 6.723827 3.876967 2.525770 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929329 6.025307 0.000000 10 N 15.551500 14.356898 13.522656 7.599435 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205803 1.345761 6.786724 14.303353 13 C 3.592297 2.430310 1.440389 4.667908 12.103735 14 C 4.337844 3.386832 2.477406 3.778009 11.369504 15 C 4.484949 3.304165 2.947598 4.639545 12.053983 16 C 4.470680 3.855125 3.565056 5.563299 12.892786 17 C 5.183193 4.477015 4.553465 6.595851 13.670309 18 C 5.880338 4.692807 5.039056 6.838386 13.650732 19 C 5.869873 4.233077 4.612008 6.140414 12.897848 20 C 5.192194 3.495019 3.581943 5.041730 12.115812 21 C 5.764428 4.599136 3.765501 2.377520 9.926265 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440689 7.954819 6.795589 2.303909 7.769471 24 C 8.856845 8.010773 6.990415 1.335829 6.853889 25 C 10.279973 9.321070 8.355248 2.435633 5.383617 26 C 11.269803 10.483344 9.437167 3.713669 4.829004 27 C 12.590113 11.707280 10.705889 4.855388 3.506361 28 C 13.001994 11.894173 11.008790 5.056401 2.591694 29 C 12.161582 10.889674 10.103462 4.214292 3.507998 30 C 10.792308 9.567180 8.752182 2.829925 4.828908 31 C 14.406514 13.246618 12.391552 6.454446 1.162050 32 H 2.151231 2.099171 3.122429 8.955265 16.433985 33 H 2.151099 3.232173 2.132615 6.573986 13.991212 34 H 4.291985 4.220803 3.696804 5.770756 13.118152 35 H 6.711773 5.591353 6.048735 7.763093 14.319452 36 H 6.271076 4.752661 4.175272 2.554824 9.726327 37 H 9.155215 8.850608 7.639330 3.340613 7.706689 38 H 11.112727 10.540599 9.409517 4.073008 5.627612 39 H 13.384531 12.610533 11.561279 5.818397 3.488867 40 H 12.663831 11.238467 10.557787 4.853405 3.490798 41 H 10.203333 8.824280 8.115006 2.468967 5.647608 42 H 4.204853 2.496856 2.051497 4.771779 11.977929 43 H 3.976945 3.229458 2.076828 4.558864 11.818892 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177890 3.769863 2.560141 1.561567 0.000000 16 C 4.344735 3.973156 3.596002 2.563570 1.398167 17 C 4.845681 4.977281 4.736174 3.831991 2.395749 18 C 5.237578 5.728979 5.113321 4.359612 2.798073 19 C 5.075622 5.575953 4.447021 3.867067 2.435270 20 C 4.529584 4.650716 3.164233 2.587571 1.395662 21 C 5.668718 4.637635 2.492365 1.477787 2.424130 22 C 6.825066 5.510217 3.564092 2.565697 3.609125 23 C 8.803741 7.155579 5.615329 4.720236 5.829928 24 C 9.012402 7.591641 5.669802 4.785901 5.750677 25 C 10.377494 9.017236 6.990704 6.156732 7.027680 26 C 11.481352 9.980412 8.107614 7.287128 8.231578 27 C 12.749041 11.304275 9.344449 8.548166 9.429195 28 C 13.017462 11.747242 9.604990 8.834261 9.585801 29 C 12.061738 10.948358 8.689267 7.934575 8.580564 30 C 10.717784 9.578393 7.347664 6.561146 7.249824 31 C 14.391940 13.155539 10.978046 10.229297 10.940309 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845310 3.366102 4.164410 34 H 4.495545 3.750862 3.838001 2.795637 2.181880 35 H 6.026124 6.686827 6.188925 5.445016 3.883761 36 H 5.947975 5.246298 2.895054 2.195119 2.667064 37 H 9.627051 7.870240 6.525519 5.665560 6.792375 38 H 11.451139 9.812790 8.150133 7.331387 8.366530 39 H 13.614296 12.086459 10.224070 9.433936 10.358440 40 H 12.455958 11.492151 9.143858 8.431387 8.956574 41 H 10.017138 9.040443 6.715090 5.953644 6.519450 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765267 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541371 4.670019 4.969601 4.268685 2.993037 22 C 4.481459 5.647092 6.067357 5.479540 4.284595 23 C 6.415126 7.602561 8.202277 7.778005 6.647909 24 C 6.527357 7.605168 7.972867 7.379802 6.293844 25 C 7.833028 8.820707 9.069360 8.415767 7.410305 26 C 8.945494 9.968899 10.312529 9.731074 8.717367 27 C 10.172274 11.132133 11.385244 10.759613 9.804031 28 C 10.416555 11.275391 11.357628 10.636009 9.763148 29 C 9.485413 10.280716 10.247323 9.451908 8.621116 30 C 8.160721 9.013760 9.047723 8.270408 7.369642 31 C 11.776426 12.586934 12.608362 11.867119 11.047791 32 H 5.000561 5.242007 5.486606 5.394491 5.087168 33 H 4.300761 5.449138 6.348503 6.247000 5.236287 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395629 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896541 2.686670 37 H 7.272511 8.466182 9.145160 8.792226 7.676631 38 H 8.983707 10.075533 10.557777 10.066842 9.009462 39 H 11.049072 12.032671 12.346967 11.765484 10.798829 40 H 9.907616 10.605641 10.431895 9.570221 8.831503 41 H 7.504004 8.289244 8.208434 7.354867 6.493246 42 H 4.066162 5.018121 5.097425 4.181101 2.926800 43 H 4.458998 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556027 1.470536 0.000000 26 C 6.019876 4.726651 3.019100 2.506587 1.400873 27 C 7.218998 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216953 4.262233 2.791924 29 C 6.472038 5.549028 4.971952 3.755124 2.420680 30 C 5.105839 4.165287 3.797464 2.476987 1.401704 31 C 8.794152 7.743634 6.621200 5.691853 4.221568 32 H 6.597226 7.805572 9.842313 10.005826 11.351616 33 H 4.647158 5.271562 6.603283 7.213135 8.658106 34 H 3.873561 4.588299 6.223334 6.566667 7.935345 35 H 6.005840 7.061413 9.143258 8.881433 9.916271 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943646 38 H 6.202560 4.841421 2.712798 2.746679 2.167458 39 H 8.153575 6.872705 5.057052 4.651568 3.403768 40 H 6.954630 6.192110 5.917926 4.623381 3.405000 41 H 4.477433 3.778540 4.072691 2.667574 2.149547 42 H 2.693317 3.888082 6.087810 5.899808 7.096055 43 H 2.770719 3.486271 5.205692 5.384652 6.699877 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487125 13.738619 13.958707 12.959215 11.629325 33 H 9.507007 10.858712 11.417697 10.729375 9.360742 34 H 8.931407 10.213088 10.598282 9.781512 8.437794 35 H 11.154255 12.180953 12.101123 10.975356 9.830821 36 H 6.252446 7.325326 7.314281 6.223408 4.923609 37 H 2.884834 4.218145 5.266990 5.308241 4.319976 38 H 1.084423 2.128841 3.384369 3.876482 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300043 9.451096 9.560139 8.541026 7.253098 43 H 7.708965 8.959701 9.316916 8.507557 7.182057 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836400 4.164470 0.000000 34 H 11.984569 5.223724 3.852470 0.000000 35 H 13.308241 6.126476 7.329369 4.260449 0.000000 36 H 8.632009 6.781994 5.425806 4.510810 5.821532 37 H 6.598426 10.681205 7.211788 6.970727 10.070348 38 H 4.576423 12.486619 9.235771 8.839537 11.427223 39 H 2.672291 14.623042 11.574817 11.020932 13.143138 40 H 2.674147 13.303364 11.360105 10.304235 11.102515 41 H 4.593617 10.882877 8.934938 7.896149 8.979072 42 H 10.883982 4.586867 3.829268 4.541592 6.136187 43 H 10.691778 5.131900 2.758223 4.519608 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607663 2.210946 0.000000 39 H 8.326285 4.658934 2.450557 0.000000 40 H 6.548039 6.333967 4.960918 4.306063 0.000000 41 H 4.115057 4.805250 4.303163 4.959302 2.478216 42 H 2.668475 7.061659 8.473488 10.384614 8.879128 43 H 3.314866 6.033468 7.671627 9.782016 9.039467 41 42 43 41 H 0.000000 42 H 6.513047 0.000000 43 H 6.669544 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167520 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475920233 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.000070 -0.000039 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2701 1753. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2443 2201. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 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 0.000000149 0.000000067 0.000000206 2 9 -0.000001513 -0.000000401 0.000000712 3 9 -0.000000523 -0.000000228 -0.000000463 4 8 -0.000000576 -0.000000218 -0.000000026 5 1 -0.000000558 -0.000000143 0.000000250 6 7 -0.000001516 -0.000000542 -0.000000732 7 7 -0.000001224 -0.000000488 -0.000000872 8 7 -0.000000951 -0.000000427 -0.000000671 9 7 0.000000555 0.000000184 -0.000000019 10 7 0.000002578 0.000000837 0.000000522 11 6 -0.000001517 -0.000000456 -0.000000857 12 6 -0.000001174 -0.000000395 -0.000000585 13 6 -0.000000661 -0.000000253 -0.000000590 14 6 -0.000000451 -0.000000108 -0.000000158 15 6 -0.000000737 -0.000000271 0.000000054 16 6 -0.000001046 -0.000000249 0.000000251 17 6 -0.000001316 -0.000000363 0.000000415 18 6 -0.000001197 -0.000000354 0.000000330 19 6 -0.000000969 -0.000000335 0.000000066 20 6 -0.000000788 -0.000000159 -0.000000124 21 6 -0.000000124 -0.000000082 -0.000000203 22 6 0.000000188 0.000000106 0.000000087 23 6 0.000000617 0.000000231 0.000000269 24 6 0.000000691 0.000000213 0.000000306 25 6 0.000001187 0.000000396 0.000000291 26 6 0.000001463 0.000000470 0.000000358 27 6 0.000001804 0.000000636 0.000000498 28 6 0.000001906 0.000000607 0.000000367 29 6 0.000001590 0.000000531 0.000000290 30 6 0.000001249 0.000000365 0.000000179 31 6 0.000002256 0.000000732 0.000000435 32 1 -0.000001787 -0.000000636 -0.000000932 33 1 -0.000001028 -0.000000351 -0.000000503 34 1 -0.000001092 -0.000000302 0.000000401 35 1 -0.000001444 -0.000000400 0.000000481 36 1 -0.000000055 -0.000000023 -0.000000235 37 1 0.000000781 0.000000254 0.000000434 38 1 0.000001392 0.000000440 0.000000447 39 1 0.000002019 0.000000666 0.000000566 40 1 0.000001687 0.000000526 0.000000197 41 1 0.000001033 0.000000334 0.000000087 42 1 -0.000000489 -0.000000225 -0.000000790 43 1 -0.000000409 -0.000000185 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002578 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000026 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= 1.36D-12 DEPred=-9.23D-12 R=-1.48D-01 Trust test=-1.48D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.23455592D-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: 0.41251 0.58749 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 -0.00000 0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 -0.00000 0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 0.00000 2.59601 R5 1.82650 -0.00000 -0.00000 0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 -0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 -0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 -0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 -0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 0.00000 2.04150 R18 2.92595 -0.00000 -0.00000 0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 -0.00000 0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 -0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 -0.00000 0.00000 2.04788 R27 2.63752 -0.00000 -0.00000 0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 -0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 -0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 -0.00000 0.00000 2.05106 R33 2.65759 -0.00000 -0.00000 0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 -0.00000 0.00000 2.04443 R35 2.77891 -0.00000 -0.00000 0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 -0.00000 0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 -0.00000 0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 -0.00000 0.00000 2.61845 R39 2.04926 0.00000 0.00000 -0.00000 0.00000 2.04926 R40 2.64701 -0.00000 0.00000 -0.00000 0.00000 2.64701 R41 2.04906 -0.00000 -0.00000 -0.00000 -0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 -0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 -0.00000 0.00000 2.61635 R45 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 0.00000 -0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 -0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 0.00000 0.00000 -0.00000 0.00000 1.78742 A4 1.78573 0.00000 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0.07026 D59 3.13785 -0.00000 -0.00000 0.00000 -0.00000 3.13785 D60 -0.05385 -0.00000 -0.00000 0.00000 -0.00000 -0.05385 D61 0.05274 -0.00000 -0.00000 0.00000 -0.00000 0.05274 D62 -3.13896 -0.00000 -0.00000 0.00000 -0.00000 -3.13896 D63 -3.10807 0.00000 0.00000 -0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 -0.00000 0.00000 0.08496 D65 0.08437 -0.00000 0.00000 -0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 -0.00000 0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 -0.00000 -0.00000 0.00000 -0.00000 3.05114 D69 3.06302 -0.00000 -0.00000 0.00000 -0.00000 3.06302 D70 -0.04059 -0.00000 -0.00000 0.00000 -0.00000 -0.04059 D71 0.08270 0.00000 -0.00000 -0.00000 -0.00000 0.08270 D72 -3.11815 -0.00000 -0.00000 -0.00000 -0.00000 -3.11815 D73 -3.06582 0.00000 -0.00000 0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 -0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 -0.00000 0.00000 0.00314 D76 3.13500 0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.224128D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200609 5.357296 7.722658 2 9 0 -0.349919 7.417947 1.469613 3 9 0 2.952300 10.149495 4.814115 4 8 0 2.729744 5.925647 5.047760 5 1 0 1.785134 5.732433 4.980048 6 7 0 5.158139 6.088283 1.631979 7 7 0 4.906017 8.150117 2.525587 8 7 0 4.745844 7.199222 3.471110 9 7 0 1.882677 7.727844 8.746253 10 7 0 -0.105233 9.146649 15.942547 11 6 0 5.151699 7.433666 1.444590 12 6 0 4.894491 5.980071 2.920976 13 6 0 4.414074 7.549003 4.828425 14 6 0 2.914220 7.317102 5.135081 15 6 0 2.014236 8.094529 4.123090 16 6 0 1.193725 7.391110 3.236053 17 6 0 0.433831 8.105579 2.322587 18 6 0 0.417227 9.501102 2.306409 19 6 0 1.256596 10.199060 3.160036 20 6 0 2.045120 9.486321 4.023920 21 6 0 2.562534 7.842268 6.470885 22 6 0 2.206055 7.121807 7.593365 23 6 0 1.769415 5.504773 9.340495 24 6 0 1.643083 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070095 6.427765 12.128684 27 6 0 0.716140 6.893109 13.384917 28 6 0 0.558536 8.268834 13.596118 29 6 0 0.758862 9.171485 12.542727 30 6 0 1.112066 8.695795 11.291389 31 6 0 0.192528 8.752923 14.890559 32 1 0 5.339632 7.900385 0.486927 33 1 0 4.803694 5.067494 3.491975 34 1 0 1.168352 6.308363 3.198596 35 1 0 -0.298584 9.996202 1.649610 36 1 0 2.576519 8.920320 6.595971 37 1 0 1.619103 4.621715 9.947163 38 1 0 1.191597 5.359518 11.987059 39 1 0 0.562542 6.197425 14.202332 40 1 0 0.636461 10.235971 12.710065 41 1 0 1.268414 9.385569 10.469751 42 1 0 4.668004 8.597187 4.970535 43 1 0 4.998706 6.932087 5.515105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060598 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799153 4.441008 4.571678 0.966543 0.000000 6 N 6.810117 5.668604 5.611163 4.194175 4.765853 7 N 6.490657 5.410732 3.612739 4.005719 4.648600 8 N 5.286452 5.479108 3.704669 2.858754 3.632377 9 N 2.601601 7.617743 4.740275 4.200511 4.263271 10 N 9.340379 14.577863 11.584309 11.709327 11.636440 11 C 7.241159 5.501697 4.854563 4.595956 5.169856 12 C 5.540848 5.628301 4.973950 3.035177 3.737540 13 C 4.252010 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617725 2.362279 2.463943 2.523165 16 C 5.027906 2.346032 3.632018 2.790917 2.478405 17 C 6.311524 1.347095 4.089987 4.177307 3.810504 18 C 7.048924 2.372398 3.624307 5.064249 4.818960 19 C 6.719476 3.629464 2.369356 4.898543 4.852067 20 C 5.545601 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803029 2.867072 2.393048 2.697841 22 C 1.769251 6.642367 4.177081 2.860971 2.989476 23 C 1.680796 8.372729 6.592479 4.418930 4.366415 24 C 2.560246 8.511941 6.059133 4.890757 4.877706 25 C 3.989369 9.735117 7.067090 6.350120 6.313191 26 C 4.673011 10.798735 8.420029 7.290133 7.217878 27 C 6.051739 11.974406 9.437326 8.631267 8.551710 28 C 6.758031 12.190218 9.294653 9.125738 9.065017 29 C 6.313457 11.265795 8.093153 8.402046 8.371047 30 C 5.006630 10.011871 6.888743 7.019509 7.004824 31 C 8.181778 13.498081 10.540469 10.550434 10.482271 32 H 8.287132 5.793911 5.429769 5.613581 6.125569 33 H 4.975813 6.014508 5.567984 2.730963 3.430483 34 H 4.736794 2.554546 4.532843 2.450270 1.971214 35 H 8.040356 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091035 2.197065 3.374685 3.660617 37 H 2.414053 9.141379 7.660415 5.190175 5.092494 38 H 4.382148 10.827283 8.803129 7.130236 7.041985 39 H 6.736116 12.823587 10.462716 9.411526 9.314584 40 H 7.149983 11.630218 8.229011 9.037237 9.019672 41 H 4.964121 9.353771 5.950234 6.595797 6.614321 42 H 4.915192 6.231100 2.319001 3.301506 4.064215 43 H 3.896486 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929328 6.025305 0.000000 10 N 15.551496 14.356898 13.522653 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205802 1.345761 6.786722 14.303348 13 C 3.592297 2.430310 1.440389 4.667905 12.103732 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484951 3.304165 2.947598 4.639548 12.053989 16 C 4.470681 3.855122 3.565056 5.563304 12.892796 17 C 5.183195 4.477013 4.553465 6.595857 13.670323 18 C 5.880343 4.692807 5.039058 6.838391 13.650746 19 C 5.869879 4.233081 4.612011 6.140417 12.897858 20 C 5.192199 3.495022 3.581945 5.041732 12.115818 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732095 5.833489 4.842469 1.342015 8.896677 23 C 8.440684 7.954816 6.795584 2.303909 7.769469 24 C 8.856841 8.010771 6.990411 1.335829 6.853888 25 C 10.279969 9.321068 8.355244 2.435633 5.383617 26 C 11.269790 10.483333 9.437153 3.713668 4.829004 27 C 12.590101 11.707271 10.705876 4.855388 3.506361 28 C 13.001990 11.894172 11.008787 5.056402 2.591694 29 C 12.161587 10.889682 10.103469 4.214294 3.507998 30 C 10.792313 9.567189 8.752190 2.829927 4.828908 31 C 14.406510 13.246618 12.391549 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573983 13.991205 34 H 4.291983 4.220798 3.696801 5.770762 13.118162 35 H 6.711778 5.591354 6.048736 7.763098 14.319468 36 H 6.271077 4.752663 4.175273 2.554824 9.726330 37 H 9.155211 8.850605 7.639327 3.340612 7.706685 38 H 11.112706 10.540579 9.409493 4.073006 5.627612 39 H 13.384513 12.610517 11.561260 5.818396 3.488867 40 H 12.663841 11.238483 10.557801 4.853407 3.490797 41 H 10.203346 8.824298 8.115024 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771777 11.977927 43 H 3.976944 3.229458 2.076828 4.558858 11.818884 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344733 3.973157 3.596002 2.563570 1.398167 17 C 4.845681 4.977283 4.736174 3.831991 2.395750 18 C 5.237580 5.728983 5.113321 4.359612 2.798074 19 C 5.075627 5.575957 4.447021 3.867067 2.435270 20 C 4.529588 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510215 3.564091 2.565697 3.609126 23 C 8.803737 7.155574 5.615325 4.720236 5.829931 24 C 9.012399 7.591636 5.669798 4.785901 5.750680 25 C 10.377492 9.017231 6.990700 6.156732 7.027685 26 C 11.481341 9.980397 8.107598 7.287125 8.231588 27 C 12.749031 11.304261 9.344435 8.548165 9.429205 28 C 13.017460 11.747237 9.604987 8.834262 9.585807 29 C 12.061745 10.948363 8.689274 7.934578 8.580564 30 C 10.717791 9.578398 7.347673 6.561149 7.249823 31 C 14.391939 13.155534 10.978043 10.229298 10.940315 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495541 3.750861 3.838000 2.795637 2.181880 35 H 6.026127 6.686831 6.188926 5.445016 3.883761 36 H 5.947976 5.246298 2.895055 2.195119 2.667064 37 H 9.627048 7.870235 6.525516 5.665560 6.792378 38 H 11.451120 9.812765 8.150107 7.331382 8.366542 39 H 13.614280 12.086439 10.224050 9.433934 10.358452 40 H 12.455971 11.492161 9.143873 8.431392 8.956572 41 H 10.017153 9.040457 6.715111 5.953649 6.519443 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670020 4.969601 4.268685 2.993037 22 C 4.481462 5.647096 6.067360 5.479541 4.284596 23 C 6.415131 7.602567 8.202282 7.778008 6.647911 24 C 6.527363 7.605175 7.972873 7.379806 6.293846 25 C 7.833036 8.820717 9.069369 8.415773 7.410309 26 C 8.945513 9.968923 10.312552 9.731089 8.717375 27 C 10.172292 11.132158 11.385268 10.759629 9.804040 28 C 10.416564 11.275403 11.357640 10.636018 9.763154 29 C 9.485411 10.280714 10.247320 9.451907 8.621117 30 C 8.160717 9.013754 9.047717 8.270405 7.369642 31 C 11.776436 12.586946 12.608374 11.867128 11.047797 32 H 5.000559 5.242006 5.486609 5.394497 5.087172 33 H 4.300763 5.449141 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942037 4.849405 4.837375 3.896541 2.686669 37 H 7.272516 8.466188 9.145165 8.792229 7.676633 38 H 8.983734 10.075569 10.557810 10.066863 9.009472 39 H 11.049097 12.032704 12.346999 11.765505 10.798840 40 H 9.907607 10.605628 10.431882 9.570214 8.831501 41 H 7.503988 8.289222 8.208412 7.354852 6.493240 42 H 4.066161 5.018120 5.097425 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794153 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805572 9.842310 10.005824 11.351615 33 H 4.647158 5.271559 6.603276 7.213128 8.658099 34 H 3.873562 4.588302 6.223340 6.566674 7.935353 35 H 6.005841 7.061415 9.143264 8.881440 9.916281 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202555 4.841418 2.712798 2.746677 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477439 3.778542 4.072690 2.667574 2.149547 42 H 2.693317 3.888082 6.087807 5.899805 7.096051 43 H 2.770718 3.486268 5.205685 5.384645 6.699869 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487115 13.738610 13.958707 12.959223 11.629332 33 H 9.506989 10.858695 11.417690 10.729377 9.360745 34 H 8.931427 10.213107 10.598291 9.781510 8.437790 35 H 11.154282 12.180981 12.101137 10.975352 9.830813 36 H 6.252443 7.325324 7.314283 6.223413 4.923614 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300026 9.451081 9.560137 8.541036 7.253110 43 H 7.708940 8.959678 9.316908 8.507565 7.182068 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836392 4.164470 0.000000 34 H 11.984578 5.223720 3.852471 0.000000 35 H 13.308256 6.126480 7.329373 4.260448 0.000000 36 H 8.632011 6.781997 5.425806 4.510811 5.821532 37 H 6.598421 10.681202 7.211782 6.970733 10.070353 38 H 4.576424 12.486601 9.235744 8.839566 11.427263 39 H 2.672291 14.623029 11.574794 11.020958 13.143176 40 H 2.674147 13.303378 11.360113 10.304226 11.102499 41 H 4.593617 10.882893 8.934950 7.896133 8.979045 42 H 10.883980 4.586868 3.829267 4.541591 6.136186 43 H 10.691770 5.131900 2.758222 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607658 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548046 6.333963 4.960918 4.306063 0.000000 41 H 4.115066 4.805246 4.303163 4.959302 2.478216 42 H 2.668477 7.061657 8.473459 10.384592 8.879149 43 H 3.314865 6.033463 7.671587 9.781983 9.039485 41 42 43 41 H 0.000000 42 H 6.513074 0.000000 43 H 6.669571 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167521 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474444381 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000041 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2499. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2363 1507. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2499. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2976 2937. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000169 0.000000069 0.000000192 2 9 -0.000001530 -0.000000403 0.000000720 3 9 -0.000000505 -0.000000185 -0.000000427 4 8 -0.000000562 -0.000000173 -0.000000014 5 1 -0.000000593 -0.000000158 0.000000264 6 7 -0.000001518 -0.000000516 -0.000000723 7 7 -0.000001216 -0.000000457 -0.000000810 8 7 -0.000000976 -0.000000346 -0.000000686 9 7 0.000000516 0.000000162 0.000000068 10 7 0.000002575 0.000000829 0.000000492 11 6 -0.000001536 -0.000000558 -0.000000827 12 6 -0.000001159 -0.000000406 -0.000000628 13 6 -0.000000582 -0.000000238 -0.000000637 14 6 -0.000000507 -0.000000161 -0.000000195 15 6 -0.000000767 -0.000000260 0.000000002 16 6 -0.000001031 -0.000000288 0.000000294 17 6 -0.000001271 -0.000000336 0.000000441 18 6 -0.000001245 -0.000000360 0.000000326 19 6 -0.000001002 -0.000000275 0.000000011 20 6 -0.000000770 -0.000000268 -0.000000133 21 6 -0.000000117 -0.000000051 -0.000000133 22 6 0.000000177 0.000000053 0.000000039 23 6 0.000000633 0.000000218 0.000000280 24 6 0.000000773 0.000000255 0.000000200 25 6 0.000001159 0.000000382 0.000000272 26 6 0.000001430 0.000000473 0.000000405 27 6 0.000001794 0.000000577 0.000000462 28 6 0.000001894 0.000000603 0.000000389 29 6 0.000001629 0.000000530 0.000000245 30 6 0.000001265 0.000000401 0.000000192 31 6 0.000002259 0.000000748 0.000000488 32 1 -0.000001794 -0.000000632 -0.000000915 33 1 -0.000001023 -0.000000367 -0.000000520 34 1 -0.000001074 -0.000000291 0.000000389 35 1 -0.000001409 -0.000000390 0.000000489 36 1 -0.000000054 -0.000000035 -0.000000230 37 1 0.000000777 0.000000278 0.000000405 38 1 0.000001363 0.000000461 0.000000463 39 1 0.000002005 0.000000667 0.000000569 40 1 0.000001697 0.000000542 0.000000205 41 1 0.000001048 0.000000327 0.000000101 42 1 -0.000000518 -0.000000230 -0.000000788 43 1 -0.000000407 -0.000000193 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002575 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000008 Search for a local minimum. Step number 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= -1.59D-11 DEPred=-1.22D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.29603737D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 -0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 -0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 -0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 -0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 -0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 -0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 -0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 -0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 -0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00000 0.00000 3.13751 D5 -2.86446 -0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 0.00000 0.00000 -0.00000 -0.00000 1.31340 D8 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-3.10807 -0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08496 -0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 -0.00000 0.00000 -0.00000 -0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 -0.00000 -0.00000 3.05114 D69 3.06302 0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08270 -0.00000 0.00000 0.00000 0.00000 0.08270 D72 -3.11815 -0.00000 0.00000 0.00000 0.00000 -3.11815 D73 -3.06582 -0.00000 0.00000 0.00000 0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D76 3.13500 0.00000 0.00000 0.00000 0.00000 3.13500 D77 -3.13213 -0.00000 0.00000 -0.00000 -0.00000 -3.13213 D78 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D79 -3.09283 -0.00000 0.00000 -0.00004 -0.00004 -3.09286 D80 0.04958 -0.00000 0.00000 -0.00003 -0.00003 0.04954 D81 0.05904 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-0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.131454D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200623 5.357295 7.722661 2 9 0 -0.349927 7.417930 1.469627 3 9 0 2.952294 10.149494 4.814112 4 8 0 2.729757 5.925646 5.047762 5 1 0 1.785147 5.732428 4.980052 6 7 0 5.158139 6.088295 1.631973 7 7 0 4.906013 8.150127 2.525583 8 7 0 4.745846 7.199231 3.471106 9 7 0 1.882682 7.727842 8.746254 10 7 0 -0.105244 9.146654 15.942541 11 6 0 5.151694 7.433677 1.444584 12 6 0 4.894496 5.980080 2.920970 13 6 0 4.414079 7.549009 4.828421 14 6 0 2.914227 7.317102 5.135082 15 6 0 2.014235 8.094524 4.123093 16 6 0 1.193724 7.391101 3.236060 17 6 0 0.433823 8.105566 2.322596 18 6 0 0.417214 9.501088 2.306416 19 6 0 1.256584 10.199051 3.160039 20 6 0 2.045113 9.486316 4.023921 21 6 0 2.562541 7.842267 6.470886 22 6 0 2.206063 7.121806 7.593367 23 6 0 1.769426 5.504771 9.340498 24 6 0 1.643088 6.851459 9.725532 25 6 0 1.270721 7.321067 11.068397 26 6 0 1.070055 6.427763 12.128674 27 6 0 0.716097 6.893108 13.384906 28 6 0 0.558531 8.268836 13.596115 29 6 0 0.758898 9.171489 12.542733 30 6 0 1.112105 8.695798 11.291396 31 6 0 0.192520 8.752927 14.890555 32 1 0 5.339622 7.900398 0.486922 33 1 0 4.803704 5.067503 3.491969 34 1 0 1.168355 6.308353 3.198605 35 1 0 -0.298601 9.996185 1.649620 36 1 0 2.576522 8.920319 6.595972 37 1 0 1.619118 4.621713 9.947166 38 1 0 1.191524 5.359513 11.987043 39 1 0 0.562466 6.197423 14.202314 40 1 0 0.636527 10.235978 12.710078 41 1 0 1.268485 9.385573 10.469766 42 1 0 4.668004 8.597195 4.970531 43 1 0 4.998715 6.932096 5.515099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060593 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799152 4.441007 4.571679 0.966543 0.000000 6 N 6.810121 5.668605 5.611159 4.194176 4.765853 7 N 6.490660 5.410736 3.612735 4.005720 4.648601 8 N 5.286455 5.479110 3.704666 2.858754 3.632378 9 N 2.601601 7.617735 4.740275 4.200511 4.263270 10 N 9.340380 14.577846 11.584306 11.709327 11.636438 11 C 7.241162 5.501700 4.854559 4.595957 5.169857 12 C 5.540852 5.628302 4.973947 3.035177 3.737539 13 C 4.252013 5.830475 2.983210 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525931 3.617724 2.362279 2.463943 2.523165 16 C 5.027902 2.346032 3.632018 2.790917 2.478404 17 C 6.311520 1.347095 4.089987 4.177307 3.810503 18 C 7.048921 2.372398 3.624307 5.064249 4.818960 19 C 6.719474 3.629463 2.369356 4.898543 4.852067 20 C 5.545600 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803028 2.867073 2.393048 2.697842 22 C 1.769250 6.642362 4.177082 2.860972 2.989475 23 C 1.680796 8.372720 6.592480 4.418931 4.366413 24 C 2.560247 8.511931 6.059134 4.890758 4.877703 25 C 3.989369 9.735105 7.067090 6.350120 6.313189 26 C 4.673012 10.798707 8.420031 7.290134 7.217870 27 C 6.051740 11.974378 9.437327 8.631267 8.551702 28 C 6.758032 12.190203 9.294651 9.125738 9.065015 29 C 6.313457 11.265796 8.093149 8.402046 8.371050 30 C 5.006630 10.011875 6.888740 7.019509 7.004828 31 C 8.181779 13.498066 10.540467 10.550434 10.482268 32 H 8.287135 5.793915 5.429765 5.613582 6.125570 33 H 4.975818 6.014507 5.567982 2.730963 3.430482 34 H 4.736790 2.554546 4.532843 2.450270 1.971212 35 H 8.040352 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091034 2.197066 3.374685 3.660618 37 H 2.414052 9.141370 7.660415 5.190175 5.092492 38 H 4.382150 10.827243 8.803134 7.130237 7.041972 39 H 6.736117 12.823549 10.462718 9.411526 9.314573 40 H 7.149984 11.630229 8.229005 9.037237 9.019678 41 H 4.964121 9.353790 5.950228 6.595797 6.614331 42 H 4.915195 6.231102 2.319000 3.301506 4.064215 43 H 3.896491 6.723827 3.876967 2.525770 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001859 6.929329 6.025307 0.000000 10 N 15.551500 14.356898 13.522656 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005458 15.516457 12 C 1.320126 2.205802 1.345761 6.786724 14.303352 13 C 3.592297 2.430310 1.440389 4.667908 12.103735 14 C 4.337844 3.386832 2.477406 3.778009 11.369505 15 C 4.484950 3.304165 2.947598 4.639545 12.053983 16 C 4.470682 3.855125 3.565057 5.563299 12.892786 17 C 5.183195 4.477016 4.553466 6.595851 13.670309 18 C 5.880341 4.692808 5.039058 6.838385 13.650732 19 C 5.869876 4.233079 4.612010 6.140413 12.897847 20 C 5.192196 3.495020 3.581944 5.041730 12.115812 21 C 5.764429 4.599137 3.765501 2.377520 9.926265 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440689 7.954819 6.795589 2.303909 7.769471 24 C 8.856845 8.010773 6.990415 1.335829 6.853889 25 C 10.279973 9.321070 8.355248 2.435633 5.383617 26 C 11.269801 10.483343 9.437165 3.713669 4.829004 27 C 12.590111 11.707279 10.705887 4.855388 3.506361 28 C 13.001994 11.894173 11.008790 5.056402 2.591694 29 C 12.161583 10.889676 10.103464 4.214292 3.507998 30 C 10.792309 9.567182 8.752184 2.829925 4.828909 31 C 14.406514 13.246619 12.391552 6.454446 1.162050 32 H 2.151231 2.099171 3.122429 8.955266 16.433986 33 H 2.151099 3.232173 2.132615 6.573986 13.991212 34 H 4.291986 4.220802 3.696804 5.770756 13.118152 35 H 6.711776 5.591355 6.048736 7.763092 14.319451 36 H 6.271076 4.752661 4.175272 2.554824 9.726328 37 H 9.155215 8.850608 7.639331 3.340613 7.706688 38 H 11.112724 10.540596 9.409513 4.073008 5.627612 39 H 13.384528 12.610531 11.561276 5.818397 3.488867 40 H 12.663833 11.238471 10.557790 4.853405 3.490798 41 H 10.203335 8.824284 8.115010 2.468968 5.647608 42 H 4.204853 2.496856 2.051497 4.771779 11.977930 43 H 3.976945 3.229458 2.076828 4.558864 11.818892 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769864 2.560141 1.561567 0.000000 16 C 4.344735 3.973157 3.596003 2.563570 1.398167 17 C 4.845683 4.977283 4.736175 3.831991 2.395749 18 C 5.237580 5.728982 5.113321 4.359612 2.798073 19 C 5.075624 5.575955 4.447021 3.867067 2.435270 20 C 4.529586 4.650717 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825066 5.510218 3.564093 2.565697 3.609124 23 C 8.803741 7.155579 5.615329 4.720236 5.829928 24 C 9.012402 7.591641 5.669802 4.785901 5.750677 25 C 10.377495 9.017236 6.990704 6.156732 7.027680 26 C 11.481351 9.980410 8.107612 7.287127 8.231579 27 C 12.749040 11.304273 9.344447 8.548166 9.429196 28 C 13.017462 11.747242 9.604990 8.834261 9.585801 29 C 12.061739 10.948360 8.689269 7.934576 8.580563 30 C 10.717786 9.578394 7.347666 6.561147 7.249823 31 C 14.391940 13.155539 10.978047 10.229298 10.940309 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845310 3.366102 4.164411 34 H 4.495545 3.750863 3.838001 2.795637 2.181880 35 H 6.026127 6.686830 6.188926 5.445016 3.883761 36 H 5.947975 5.246298 2.895054 2.195119 2.667064 37 H 9.627051 7.870240 6.525520 5.665560 6.792375 38 H 11.451136 9.812786 8.150129 7.331386 8.366531 39 H 13.614293 12.086456 10.224067 9.433936 10.358441 40 H 12.455961 11.492153 9.143861 8.431388 8.956573 41 H 10.017141 9.040446 6.715095 5.953645 6.519448 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765267 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369695 0.000000 21 C 3.541371 4.670019 4.969600 4.268684 2.993036 22 C 4.481459 5.647092 6.067356 5.479539 4.284595 23 C 6.415125 7.602559 8.202276 7.778003 6.647908 24 C 6.527357 7.605167 7.972865 7.379801 6.293843 25 C 7.833028 8.820707 9.069359 8.415766 7.410305 26 C 8.945496 9.968901 10.312530 9.731075 8.717368 27 C 10.172275 11.132135 11.385246 10.759614 9.804032 28 C 10.416555 11.275390 11.357628 10.636009 9.763148 29 C 9.485411 10.280714 10.247320 9.451906 8.621115 30 C 8.160719 9.013757 9.047719 8.270406 7.369641 31 C 11.776426 12.586933 12.608361 11.867119 11.047791 32 H 5.000562 5.242009 5.486608 5.394494 5.087169 33 H 4.300763 5.449140 6.348505 6.247002 5.236288 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849404 4.837375 3.896541 2.686669 37 H 7.272510 8.466181 9.145159 8.792225 7.676630 38 H 8.983710 10.075537 10.557780 10.066844 9.009462 39 H 11.049075 12.032674 12.346970 11.765485 10.798830 40 H 9.907613 10.605636 10.431890 9.570218 8.831501 41 H 7.503999 8.289238 8.208428 7.354862 6.493244 42 H 4.066162 5.018122 5.097425 4.181102 2.926800 43 H 4.458998 5.692745 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019100 2.506587 1.400873 27 C 7.218997 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216953 4.262233 2.791924 29 C 6.472039 5.549028 4.971951 3.755124 2.420680 30 C 5.105839 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621200 5.691853 4.221568 32 H 6.597226 7.805572 9.842313 10.005826 11.351616 33 H 4.647158 5.271562 6.603282 7.213134 8.658105 34 H 3.873561 4.588298 6.223334 6.566667 7.935345 35 H 6.005840 7.061411 9.143256 8.881431 9.916269 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943646 38 H 6.202559 4.841420 2.712798 2.746678 2.167458 39 H 8.153574 6.872705 5.057052 4.651567 3.403768 40 H 6.954631 6.192111 5.917926 4.623381 3.405000 41 H 4.477434 3.778540 4.072691 2.667574 2.149547 42 H 2.693317 3.888083 6.087811 5.899809 7.096055 43 H 2.770719 3.486271 5.205692 5.384652 6.699877 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487124 13.738618 13.958707 12.959217 11.629326 33 H 9.507004 10.858709 11.417696 10.729376 9.360743 34 H 8.931409 10.213090 10.598283 9.781510 8.437792 35 H 11.154256 12.180954 12.101122 10.975352 9.830816 36 H 6.252445 7.325325 7.314282 6.223409 4.923610 37 H 2.884834 4.218144 5.266989 5.308240 4.319975 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300041 9.451094 9.560140 8.541029 7.253101 43 H 7.708962 8.959698 9.316915 8.507560 7.182060 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836399 4.164470 0.000000 34 H 11.984569 5.223724 3.852472 0.000000 35 H 13.308240 6.126479 7.329372 4.260448 0.000000 36 H 8.632010 6.781995 5.425806 4.510810 5.821531 37 H 6.598425 10.681205 7.211788 6.970726 10.070346 38 H 4.576424 12.486616 9.235767 8.839541 11.427227 39 H 2.672291 14.623041 11.574813 11.020935 13.143141 40 H 2.674147 13.303367 11.360107 10.304232 11.102508 41 H 4.593617 10.882881 8.934941 7.896145 8.979064 42 H 10.883983 4.586867 3.829267 4.541592 6.136187 43 H 10.691777 5.131900 2.758223 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607662 2.210946 0.000000 39 H 8.326285 4.658933 2.450557 0.000000 40 H 6.548040 6.333967 4.960918 4.306063 0.000000 41 H 4.115058 4.805249 4.303163 4.959302 2.478216 42 H 2.668475 7.061660 8.473484 10.384611 8.879133 43 H 3.314865 6.033470 7.671621 9.782011 9.039471 41 42 43 41 H 0.000000 42 H 6.513053 0.000000 43 H 6.669550 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167519 0.0585082 0.0553866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475581326 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-113922.chk" B after Tr= 0.000034 -0.000019 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1766. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2900 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1766. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3195 994. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000163 0.000000067 0.000000187 2 9 -0.000001520 -0.000000400 0.000000716 3 9 -0.000000531 -0.000000222 -0.000000458 4 8 -0.000000571 -0.000000196 -0.000000023 5 1 -0.000000571 -0.000000146 0.000000257 6 7 -0.000001518 -0.000000543 -0.000000707 7 7 -0.000001218 -0.000000452 -0.000000849 8 7 -0.000000963 -0.000000403 -0.000000691 9 7 0.000000534 0.000000169 0.000000032 10 7 0.000002575 0.000000837 0.000000516 11 6 -0.000001530 -0.000000492 -0.000000837 12 6 -0.000001166 -0.000000416 -0.000000607 13 6 -0.000000625 -0.000000241 -0.000000605 14 6 -0.000000477 -0.000000153 -0.000000163 15 6 -0.000000751 -0.000000234 0.000000025 16 6 -0.000001045 -0.000000272 0.000000264 17 6 -0.000001300 -0.000000369 0.000000428 18 6 -0.000001220 -0.000000351 0.000000325 19 6 -0.000000963 -0.000000321 0.000000063 20 6 -0.000000770 -0.000000194 -0.000000124 21 6 -0.000000123 -0.000000066 -0.000000167 22 6 0.000000185 0.000000088 0.000000047 23 6 0.000000622 0.000000228 0.000000286 24 6 0.000000737 0.000000237 0.000000261 25 6 0.000001170 0.000000385 0.000000283 26 6 0.000001450 0.000000476 0.000000379 27 6 0.000001805 0.000000617 0.000000481 28 6 0.000001900 0.000000614 0.000000371 29 6 0.000001602 0.000000523 0.000000277 30 6 0.000001250 0.000000379 0.000000195 31 6 0.000002264 0.000000730 0.000000437 32 1 -0.000001790 -0.000000633 -0.000000926 33 1 -0.000001026 -0.000000351 -0.000000516 34 1 -0.000001082 -0.000000300 0.000000395 35 1 -0.000001433 -0.000000392 0.000000478 36 1 -0.000000053 -0.000000031 -0.000000233 37 1 0.000000777 0.000000266 0.000000418 38 1 0.000001382 0.000000452 0.000000457 39 1 0.000002016 0.000000666 0.000000570 40 1 0.000001690 0.000000528 0.000000199 41 1 0.000001038 0.000000332 0.000000090 42 1 -0.000000504 -0.000000227 -0.000000791 43 1 -0.000000409 -0.000000188 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002575 RMS 0.000000790 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 0.000000015 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 DE= 4.46D-11 DEPred=-2.13D-12 R=-2.09D+01 Trust test=-2.09D+01 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-4.58806468D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 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1.95706 0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 -0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 -0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 -0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 -0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 -0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 -0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 -0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 -0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 -0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00001 -0.00001 3.13751 D5 -2.86446 0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D11 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10797 -0.00000 0.00000 -0.00000 -0.00000 -3.10797 D14 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13258 0.00000 0.00000 0.00000 0.00000 -3.13258 D16 0.00642 0.00000 0.00000 0.00000 0.00000 0.00642 D17 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 D18 3.10576 0.00000 0.00000 0.00000 0.00000 3.10576 D19 -0.03724 0.00000 0.00000 0.00000 0.00000 -0.03724 D20 1.78166 0.00000 0.00000 -0.00000 -0.00000 1.78166 D21 -0.33354 -0.00000 0.00000 -0.00000 -0.00000 -0.33354 D22 -2.41290 0.00000 0.00000 -0.00000 -0.00000 -2.41290 D23 -1.31351 0.00000 0.00000 -0.00000 -0.00000 -1.31351 D24 2.85448 -0.00000 0.00000 -0.00000 -0.00000 2.85448 D25 0.77512 0.00000 0.00000 -0.00000 -0.00000 0.77512 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 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1.01763 D45 0.10065 0.00000 0.00000 0.00000 0.00000 0.10065 D46 -3.03392 0.00000 0.00000 0.00000 0.00000 -3.03392 D47 -1.94677 0.00000 0.00000 0.00001 0.00001 -1.94677 D48 1.20184 0.00000 0.00000 0.00000 0.00000 1.20185 D49 2.23870 0.00000 0.00000 0.00001 0.00001 2.23870 D50 -0.89587 0.00000 0.00000 0.00000 0.00000 -0.89587 D51 -3.10981 0.00000 0.00000 -0.00000 -0.00000 -3.10981 D52 -0.02704 0.00000 0.00000 0.00000 0.00000 -0.02704 D53 -0.02174 0.00000 0.00000 -0.00000 -0.00000 -0.02174 D54 3.06102 0.00000 0.00000 0.00000 0.00000 3.06102 D55 0.05271 0.00000 0.00000 0.00000 0.00000 0.05271 D56 -3.12603 -0.00000 0.00000 0.00000 0.00000 -3.12603 D57 -3.03419 0.00000 0.00000 0.00000 0.00000 -3.03418 D58 0.07026 -0.00000 0.00000 0.00000 0.00000 0.07026 D59 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D60 -0.05385 -0.00000 0.00000 0.00000 0.00000 -0.05385 D61 0.05274 -0.00000 0.00000 -0.00000 -0.00000 0.05274 D62 -3.13896 -0.00000 0.00000 -0.00000 -0.00000 -3.13896 D63 -3.10807 0.00000 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0.05907 D82 -3.08178 0.00000 0.00000 0.00007 0.00007 -3.08171 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-7.440660D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200595 5.357297 7.722655 2 9 0 -0.349914 7.417962 1.469605 3 9 0 2.952307 10.149495 4.814117 4 8 0 2.729735 5.925648 5.047758 5 1 0 1.785124 5.732438 4.980043 6 7 0 5.158139 6.088273 1.631984 7 7 0 4.906021 8.150108 2.525590 8 7 0 4.745843 7.199215 3.471114 9 7 0 1.882673 7.727845 8.746253 10 7 0 -0.105225 9.146645 15.942551 11 6 0 5.151703 7.433655 1.444594 12 6 0 4.894488 5.980063 2.920981 13 6 0 4.414072 7.548997 4.828427 14 6 0 2.914217 7.317103 5.135081 15 6 0 2.014237 8.094534 4.123088 16 6 0 1.193726 7.391118 3.236048 17 6 0 0.433836 8.105590 2.322581 18 6 0 0.417236 9.501113 2.306405 19 6 0 1.256605 10.199068 3.160035 20 6 0 2.045125 9.486325 4.023920 21 6 0 2.562530 7.842268 6.470884 22 6 0 2.206048 7.121809 7.593364 23 6 0 1.769404 5.504774 9.340493 24 6 0 1.643078 6.851461 9.725530 25 6 0 1.270718 7.321068 11.068397 26 6 0 1.070129 6.427767 12.128692 27 6 0 0.716177 6.893109 13.384926 28 6 0 0.558540 8.268831 13.596120 29 6 0 0.758830 9.171481 12.542721 30 6 0 1.112032 8.695793 11.291382 31 6 0 0.192534 8.752920 14.890563 32 1 0 5.339639 7.900373 0.486931 33 1 0 4.803687 5.067486 3.491980 34 1 0 1.168350 6.308370 3.198590 35 1 0 -0.298572 9.996216 1.649606 36 1 0 2.576518 8.920320 6.595971 37 1 0 1.619086 4.621717 9.947160 38 1 0 1.191660 5.359522 11.987072 39 1 0 0.562607 6.197427 14.202347 40 1 0 0.636404 10.235966 12.710054 41 1 0 1.268353 9.385566 10.469738 42 1 0 4.668005 8.597181 4.970537 43 1 0 4.998700 6.932080 5.515108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060600 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799155 4.441008 4.571678 0.966543 0.000000 6 N 6.810114 5.668605 5.611166 4.194175 4.765852 7 N 6.490656 5.410730 3.612742 4.005718 4.648598 8 N 5.286450 5.479108 3.704671 2.858753 3.632376 9 N 2.601601 7.617747 4.740274 4.200511 4.263274 10 N 9.340378 14.577873 11.584311 11.709327 11.636443 11 C 7.241157 5.501696 4.854566 4.595955 5.169854 12 C 5.540845 5.628303 4.973952 3.035176 3.737539 13 C 4.252009 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617725 2.362279 2.463943 2.523164 16 C 5.027907 2.346032 3.632018 2.790917 2.478404 17 C 6.311525 1.347095 4.089987 4.177307 3.810503 18 C 7.048925 2.372398 3.624307 5.064249 4.818959 19 C 6.719477 3.629464 2.369356 4.898543 4.852066 20 C 5.545601 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803030 2.867072 2.393048 2.697842 22 C 1.769251 6.642369 4.177081 2.860972 2.989477 23 C 1.680796 8.372734 6.592479 4.418930 4.366418 24 C 2.560246 8.511947 6.059133 4.890757 4.877708 25 C 3.989368 9.735125 7.067090 6.350120 6.313194 26 C 4.673010 10.798756 8.420027 7.290133 7.217886 27 C 6.051738 11.974427 9.437325 8.631267 8.551717 28 C 6.758030 12.190227 9.294654 9.125738 9.065020 29 C 6.313456 11.265791 8.093156 8.402046 8.371046 30 C 5.006630 10.011865 6.888746 7.019509 7.004822 31 C 8.181777 13.498091 10.540471 10.550434 10.482274 32 H 8.287131 5.793909 5.429773 5.613580 6.125567 33 H 4.975810 6.014511 5.567986 2.730963 3.430483 34 H 4.736796 2.554546 4.532843 2.450270 1.971214 35 H 8.040357 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091036 2.197065 3.374685 3.660618 37 H 2.414053 9.141383 7.660414 5.190175 5.092497 38 H 4.382147 10.827314 8.803125 7.130235 7.041997 39 H 6.736115 12.823616 10.462714 9.411526 9.314594 40 H 7.149983 11.630205 8.229017 9.037237 9.019667 41 H 4.964121 9.353751 5.950239 6.595797 6.614314 42 H 4.915192 6.231099 2.319002 3.301506 4.064215 43 H 3.896485 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001855 6.929328 6.025304 0.000000 10 N 15.551494 14.356898 13.522651 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786720 14.303344 13 C 3.592297 2.430310 1.440389 4.667904 12.103729 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484953 3.304165 2.947599 4.639549 12.053993 16 C 4.470682 3.855121 3.565055 5.563307 12.892802 17 C 5.183197 4.477012 4.553466 6.595860 13.670331 18 C 5.880347 4.692809 5.039060 6.838393 13.650754 19 C 5.869884 4.233083 4.612014 6.140418 12.897864 20 C 5.192202 3.495024 3.581947 5.041733 12.115823 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833489 4.842468 1.342015 8.896677 23 C 8.440681 7.954814 6.795582 2.303909 7.769468 24 C 8.856839 8.010769 6.990409 1.335829 6.853888 25 C 10.279967 9.321067 8.355242 2.435634 5.383617 26 C 11.269780 10.483324 9.437143 3.713667 4.829004 27 C 12.590092 11.707264 10.705867 4.855387 3.506361 28 C 13.001988 11.894172 11.008785 5.056402 2.591694 29 C 12.161590 10.889689 10.103474 4.214295 3.507998 30 C 10.792317 9.567196 8.752195 2.829928 4.828908 31 C 14.406508 13.246618 12.391547 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433987 33 H 2.151099 3.232173 2.132615 6.573980 13.991199 34 H 4.291982 4.220796 3.696800 5.770765 13.118168 35 H 6.711782 5.591356 6.048738 7.763101 14.319478 36 H 6.271078 4.752664 4.175274 2.554825 9.726331 37 H 9.155208 8.850604 7.639325 3.340612 7.706682 38 H 11.112690 10.540564 9.409476 4.073004 5.627613 39 H 13.384501 12.610507 11.561247 5.818395 3.488867 40 H 12.663849 11.238494 10.557811 4.853409 3.490797 41 H 10.203356 8.824312 8.115036 2.468973 5.647608 42 H 4.204853 2.496857 2.051497 4.771776 11.977926 43 H 3.976944 3.229459 2.076828 4.558855 11.818879 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177893 3.769867 2.560141 1.561567 0.000000 16 C 4.344733 3.973158 3.596001 2.563570 1.398167 17 C 4.845682 4.977285 4.736174 3.831991 2.395750 18 C 5.237583 5.728986 5.113321 4.359612 2.798074 19 C 5.075631 5.575961 4.447022 3.867067 2.435271 20 C 4.529592 4.650722 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424130 22 C 6.825065 5.510214 3.564090 2.565697 3.609127 23 C 8.803735 7.155570 5.615323 4.720236 5.829932 24 C 9.012397 7.591633 5.669796 4.785900 5.750682 25 C 10.377491 9.017228 6.990697 6.156732 7.027687 26 C 11.481333 9.980386 8.107587 7.287124 8.231594 27 C 12.749024 11.304251 9.344425 8.548164 9.429211 28 C 13.017459 11.747234 9.604984 8.834262 9.585810 29 C 12.061750 10.948366 8.689280 7.934580 8.580564 30 C 10.717797 9.578402 7.347679 6.561151 7.249822 31 C 14.391938 13.155531 10.978041 10.229299 10.940319 32 H 1.081787 3.132148 4.452946 5.275241 4.931292 33 H 3.148279 1.080315 2.845309 3.366103 4.164414 34 H 4.495539 3.750861 3.837999 2.795637 2.181880 35 H 6.026131 6.686835 6.188926 5.445016 3.883761 36 H 5.947978 5.246299 2.895055 2.195119 2.667064 37 H 9.627046 7.870232 6.525514 5.665560 6.792379 38 H 11.451106 9.812748 8.150088 7.331379 8.366550 39 H 13.614270 12.086425 10.224036 9.433932 10.358461 40 H 12.455981 11.492169 9.143884 8.431395 8.956570 41 H 10.017165 9.040467 6.715126 5.953653 6.519438 42 H 3.744334 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670021 4.969601 4.268685 2.993036 22 C 4.481464 5.647098 6.067361 5.479541 4.284596 23 C 6.415134 7.602570 8.202285 7.778009 6.647911 24 C 6.527367 7.605180 7.972876 7.379808 6.293847 25 C 7.833040 8.820723 9.069374 8.415776 7.410311 26 C 8.945525 9.968940 10.312567 9.731099 8.717381 27 C 10.172305 11.132174 11.385283 10.759639 9.804046 28 C 10.416569 11.275410 11.357647 10.636023 9.763157 29 C 9.485409 10.280711 10.247317 9.451906 8.621117 30 C 8.160714 9.013749 9.047712 8.270401 7.369641 31 C 11.776442 12.586954 12.608382 11.867134 11.047801 32 H 5.000559 5.242007 5.486612 5.394501 5.087175 33 H 4.300766 5.449144 6.348511 6.247008 5.236293 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837375 3.896540 2.686669 37 H 7.272519 8.466191 9.145167 8.792230 7.676633 38 H 8.983752 10.075593 10.557832 10.066877 9.009478 39 H 11.049114 12.032727 12.347021 11.765519 10.798847 40 H 9.907601 10.605618 10.431872 9.570208 8.831500 41 H 7.503976 8.289205 8.208396 7.354841 6.493235 42 H 4.066160 5.018120 5.097424 4.181102 2.926801 43 H 4.458997 5.692745 6.155121 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019872 4.726648 3.019099 2.506586 1.400873 27 C 7.218995 5.984498 4.403885 3.775190 2.420118 28 C 7.413967 6.329536 5.216950 4.262233 2.791923 29 C 6.472043 5.549030 4.971949 3.755124 2.420680 30 C 5.105844 4.165289 3.797461 2.476987 1.401704 31 C 8.794154 7.743634 6.621197 5.691853 4.221567 32 H 6.597227 7.805571 9.842308 10.005823 11.351614 33 H 4.647157 5.271557 6.603271 7.213124 8.658094 34 H 3.873563 4.588304 6.223343 6.566678 7.935358 35 H 6.005841 7.061416 9.143267 8.881444 9.916286 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202551 4.841416 2.712797 2.746676 2.167458 39 H 8.153571 6.872703 5.057050 4.651567 3.403768 40 H 6.954638 6.192114 5.917923 4.623381 3.405000 41 H 4.477443 3.778544 4.072689 2.667574 2.149547 42 H 2.693318 3.888081 6.087806 5.899803 7.096050 43 H 2.770717 3.486266 5.205681 5.384640 6.699864 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487108 13.738605 13.958707 12.959229 11.629338 33 H 9.506977 10.858684 11.417684 10.729378 9.360747 34 H 8.931440 10.213120 10.598297 9.781508 8.437786 35 H 11.154300 12.180999 12.101145 10.975348 9.830806 36 H 6.252442 7.325323 7.314284 6.223416 4.923618 37 H 2.884832 4.218140 5.266983 5.308233 4.319970 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300015 9.451071 9.560135 8.541045 7.253120 43 H 7.708922 8.959662 9.316902 8.507571 7.182075 31 32 33 34 35 31 C 0.000000 32 H 15.319404 0.000000 33 H 12.836387 4.164470 0.000000 34 H 11.984584 5.223717 3.852473 0.000000 35 H 13.308265 6.126483 7.329377 4.260448 0.000000 36 H 8.632013 6.781998 5.425806 4.510811 5.821532 37 H 6.598418 10.681200 7.211778 6.970736 10.070356 38 H 4.576424 12.486589 9.235725 8.839586 11.427289 39 H 2.672291 14.623020 11.574778 11.020976 13.143202 40 H 2.674147 13.303389 11.360119 10.304219 11.102486 41 H 4.593617 10.882904 8.934959 7.896121 8.979025 42 H 10.883979 4.586868 3.829267 4.541590 6.136186 43 H 10.691765 5.131900 2.758221 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607653 2.210948 0.000000 39 H 8.326280 4.658931 2.450559 0.000000 40 H 6.548052 6.333959 4.960918 4.306063 0.000000 41 H 4.115072 4.805243 4.303163 4.959302 2.478216 42 H 2.668477 7.061657 8.473439 10.384577 8.879164 43 H 3.314864 6.033461 7.671558 9.781961 9.039499 41 42 43 41 H 0.000000 42 H 6.513094 0.000000 43 H 6.669590 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473386526 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000063 0.000036 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2027 744. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1951 1834. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000189 0.000000069 0.000000158 2 9 -0.000001546 -0.000000402 0.000000727 3 9 -0.000000533 -0.000000183 -0.000000431 4 8 -0.000000556 -0.000000134 -0.000000006 5 1 -0.000000615 -0.000000168 0.000000280 6 7 -0.000001522 -0.000000521 -0.000000690 7 7 -0.000001206 -0.000000405 -0.000000777 8 7 -0.000000998 -0.000000310 -0.000000696 9 7 0.000000489 0.000000153 0.000000141 10 7 0.000002567 0.000000831 0.000000496 11 6 -0.000001554 -0.000000624 -0.000000796 12 6 -0.000001143 -0.000000423 -0.000000678 13 6 -0.000000518 -0.000000218 -0.000000653 14 6 -0.000000551 -0.000000231 -0.000000213 15 6 -0.000000800 -0.000000194 -0.000000055 16 6 -0.000001025 -0.000000329 0.000000325 17 6 -0.000001236 -0.000000342 0.000000459 18 6 -0.000001283 -0.000000342 0.000000323 19 6 -0.000000995 -0.000000271 0.000000003 20 6 -0.000000726 -0.000000311 -0.000000127 21 6 -0.000000107 -0.000000014 -0.000000073 22 6 0.000000174 0.000000013 -0.000000028 23 6 0.000000637 0.000000208 0.000000308 24 6 0.000000836 0.000000286 0.000000128 25 6 0.000001139 0.000000365 0.000000256 26 6 0.000001410 0.000000480 0.000000454 27 6 0.000001793 0.000000570 0.000000442 28 6 0.000001876 0.000000631 0.000000431 29 6 0.000001642 0.000000496 0.000000245 30 6 0.000001260 0.000000442 0.000000224 31 6 0.000002291 0.000000721 0.000000427 32 1 -0.000001799 -0.000000628 -0.000000904 33 1 -0.000001018 -0.000000367 -0.000000544 34 1 -0.000001057 -0.000000284 0.000000377 35 1 -0.000001387 -0.000000377 0.000000486 36 1 -0.000000054 -0.000000051 -0.000000226 37 1 0.000000773 0.000000290 0.000000385 38 1 0.000001346 0.000000476 0.000000479 39 1 0.000002004 0.000000666 0.000000567 40 1 0.000001700 0.000000542 0.000000201 41 1 0.000001053 0.000000323 0.000000103 42 1 -0.000000544 -0.000000234 -0.000000788 43 1 -0.000000406 -0.000000198 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002567 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000021 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= -6.82D-12 DEPred=-7.44D-12 R= 9.17D-01 Trust test= 9.17D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-7.38152717D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46024 0.53976 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 -0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 -0.00000 -0.00000 -0.00000 2.65761 R7 2.56698 -0.00000 -0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 -0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 -0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 -0.00000 0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 -0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 -0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 -0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 -0.00000 0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 -0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 -0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 -0.00000 0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 -0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 -0.00000 0.00000 2.60899 R32 2.05106 -0.00000 -0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 -0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 -0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 -0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 -0.00000 -0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 -0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 -0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 -0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 -0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R46 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 -0.00000 0.00000 1.90745 A3 1.78742 -0.00000 -0.00000 0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 -0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11307 -0.00000 -0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95705 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 -0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 -0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 -0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 -0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 -0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 -0.00000 0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 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0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D104 3.14059 0.00000 -0.00000 0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.272503D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200611 5.357296 7.722658 2 9 0 -0.349920 7.417945 1.469615 3 9 0 2.952299 10.149495 4.814114 4 8 0 2.729746 5.925647 5.047760 5 1 0 1.785136 5.732433 4.980048 6 7 0 5.158139 6.088285 1.631978 7 7 0 4.906017 8.150118 2.525586 8 7 0 4.745844 7.199223 3.471110 9 7 0 1.882677 7.727844 8.746253 10 7 0 -0.105235 9.146650 15.942546 11 6 0 5.151698 7.433667 1.444589 12 6 0 4.894492 5.980072 2.920975 13 6 0 4.414075 7.549003 4.828424 14 6 0 2.914221 7.317102 5.135081 15 6 0 2.014236 8.094529 4.123091 16 6 0 1.193725 7.391109 3.236054 17 6 0 0.433829 8.105577 2.322588 18 6 0 0.417225 9.501100 2.306410 19 6 0 1.256594 10.199059 3.160036 20 6 0 2.045119 9.486320 4.023920 21 6 0 2.562535 7.842268 6.470885 22 6 0 2.206056 7.121807 7.593366 23 6 0 1.769416 5.504773 9.340496 24 6 0 1.643083 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068397 26 6 0 1.070090 6.427765 12.128683 27 6 0 0.716134 6.893108 13.384915 28 6 0 0.558536 8.268834 13.596117 29 6 0 0.758867 9.171485 12.542728 30 6 0 1.112071 8.695796 11.291390 31 6 0 0.192527 8.752924 14.890559 32 1 0 5.339630 7.900387 0.486927 33 1 0 4.803696 5.067495 3.491974 34 1 0 1.168353 6.308361 3.198597 35 1 0 -0.298587 9.996200 1.649612 36 1 0 2.576520 8.920320 6.595972 37 1 0 1.619104 4.621715 9.947163 38 1 0 1.191587 5.359517 11.987056 39 1 0 0.562532 6.197425 14.202329 40 1 0 0.636470 10.235972 12.710067 41 1 0 1.268424 9.385570 10.469753 42 1 0 4.668004 8.597188 4.970534 43 1 0 4.998707 6.932088 5.515104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060597 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799153 4.441008 4.571678 0.966543 0.000000 6 N 6.810118 5.668604 5.611163 4.194175 4.765853 7 N 6.490657 5.410732 3.612738 4.005719 4.648600 8 N 5.286452 5.479109 3.704668 2.858754 3.632377 9 N 2.601601 7.617742 4.740275 4.200511 4.263271 10 N 9.340379 14.577860 11.584308 11.709327 11.636440 11 C 7.241159 5.501698 4.854562 4.595956 5.169856 12 C 5.540849 5.628302 4.973949 3.035177 3.737539 13 C 4.252011 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617725 2.362279 2.463943 2.523165 16 C 5.027905 2.346032 3.632018 2.790917 2.478404 17 C 6.311523 1.347095 4.089987 4.177307 3.810503 18 C 7.048923 2.372398 3.624307 5.064249 4.818960 19 C 6.719476 3.629464 2.369356 4.898543 4.852066 20 C 5.545600 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803029 2.867072 2.393048 2.697842 22 C 1.769250 6.642366 4.177081 2.860972 2.989476 23 C 1.680796 8.372728 6.592479 4.418931 4.366415 24 C 2.560246 8.511940 6.059134 4.890757 4.877706 25 C 3.989369 9.735115 7.067090 6.350120 6.313191 26 C 4.673011 10.798731 8.420029 7.290133 7.217877 27 C 6.051739 11.974402 9.437326 8.631267 8.551709 28 C 6.758031 12.190215 9.294653 9.125738 9.065017 29 C 6.313457 11.265795 8.093153 8.402046 8.371048 30 C 5.006630 10.011871 6.888743 7.019509 7.004825 31 C 8.181778 13.498079 10.540469 10.550434 10.482270 32 H 8.287133 5.793912 5.429769 5.613581 6.125569 33 H 4.975814 6.014508 5.567984 2.730963 3.430482 34 H 4.736793 2.554546 4.532843 2.450270 1.971213 35 H 8.040355 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091035 2.197066 3.374685 3.660617 37 H 2.414053 9.141377 7.660415 5.190175 5.092494 38 H 4.382148 10.827277 8.803130 7.130236 7.041984 39 H 6.736116 12.823582 10.462716 9.411526 9.314583 40 H 7.149983 11.630219 8.229010 9.037237 9.019673 41 H 4.964121 9.353773 5.950233 6.595797 6.614323 42 H 4.915193 6.231100 2.319001 3.301506 4.064215 43 H 3.896487 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929329 6.025306 0.000000 10 N 15.551497 14.356898 13.522654 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205802 1.345761 6.786722 14.303348 13 C 3.592297 2.430310 1.440389 4.667906 12.103732 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484951 3.304165 2.947598 4.639547 12.053988 16 C 4.470681 3.855123 3.565056 5.563303 12.892794 17 C 5.183195 4.477014 4.553466 6.595856 13.670321 18 C 5.880343 4.692808 5.039058 6.838390 13.650743 19 C 5.869879 4.233081 4.612011 6.140416 12.897856 20 C 5.192199 3.495022 3.581945 5.041732 12.115817 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732095 5.833489 4.842470 1.342015 8.896677 23 C 8.440685 7.954816 6.795585 2.303909 7.769470 24 C 8.856842 8.010771 6.990412 1.335829 6.853888 25 C 10.279970 9.321069 8.355245 2.435633 5.383617 26 C 11.269791 10.483334 9.437155 3.713668 4.829004 27 C 12.590102 11.707272 10.705878 4.855388 3.506361 28 C 13.001991 11.894172 11.008787 5.056402 2.591694 29 C 12.161586 10.889682 10.103468 4.214294 3.507998 30 C 10.792312 9.567188 8.752189 2.829926 4.828908 31 C 14.406511 13.246618 12.391550 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573983 13.991206 34 H 4.291984 4.220799 3.696802 5.770761 13.118160 35 H 6.711778 5.591355 6.048737 7.763097 14.319465 36 H 6.271077 4.752663 4.175273 2.554824 9.726329 37 H 9.155211 8.850606 7.639327 3.340612 7.706685 38 H 11.112708 10.540581 9.409496 4.073006 5.627612 39 H 13.384515 12.610519 11.561262 5.818396 3.488867 40 H 12.663840 11.238481 10.557800 4.853407 3.490797 41 H 10.203345 8.824297 8.115022 2.468970 5.647608 42 H 4.204853 2.496856 2.051497 4.771777 11.977928 43 H 3.976944 3.229458 2.076828 4.558859 11.818886 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344734 3.973157 3.596002 2.563570 1.398167 17 C 4.845682 4.977283 4.736174 3.831991 2.395750 18 C 5.237581 5.728983 5.113321 4.359612 2.798074 19 C 5.075627 5.575957 4.447021 3.867067 2.435270 20 C 4.529588 4.650719 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510216 3.564091 2.565697 3.609126 23 C 8.803738 7.155574 5.615326 4.720236 5.829930 24 C 9.012399 7.591637 5.669799 4.785901 5.750679 25 C 10.377492 9.017232 6.990701 6.156732 7.027684 26 C 11.481342 9.980398 8.107600 7.287126 8.231586 27 C 12.749032 11.304262 9.344437 8.548165 9.429203 28 C 13.017461 11.747238 9.604987 8.834261 9.585806 29 C 12.061744 10.948362 8.689274 7.934577 8.580564 30 C 10.717791 9.578397 7.347672 6.561149 7.249823 31 C 14.391939 13.155535 10.978043 10.229298 10.940314 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495542 3.750861 3.838000 2.795637 2.181880 35 H 6.026127 6.686831 6.188926 5.445016 3.883761 36 H 5.947976 5.246298 2.895054 2.195119 2.667064 37 H 9.627048 7.870236 6.525517 5.665560 6.792377 38 H 11.451122 9.812768 8.150110 7.331383 8.366540 39 H 13.614282 12.086442 10.224052 9.433934 10.358451 40 H 12.455970 11.492160 9.143872 8.431391 8.956572 41 H 10.017152 9.040455 6.715109 5.953649 6.519444 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541372 4.670020 4.969601 4.268685 2.993036 22 C 4.481462 5.647095 6.067359 5.479540 4.284596 23 C 6.415130 7.602565 8.202281 7.778007 6.647910 24 C 6.527362 7.605174 7.972872 7.379805 6.293845 25 C 7.833035 8.820715 9.069367 8.415771 7.410308 26 C 8.945510 9.968920 10.312548 9.731087 8.717374 27 C 10.172290 11.132154 11.385264 10.759626 9.804039 28 C 10.416562 11.275401 11.357638 10.636016 9.763153 29 C 9.485411 10.280713 10.247320 9.451907 8.621116 30 C 8.160717 9.013754 9.047717 8.270405 7.369642 31 C 11.776434 12.586944 12.608372 11.867127 11.047796 32 H 5.000560 5.242007 5.486609 5.394497 5.087172 33 H 4.300764 5.449141 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896541 2.686669 37 H 7.272515 8.466187 9.145164 8.792228 7.676632 38 H 8.983730 10.075564 10.557805 10.066860 9.009470 39 H 11.049094 12.032700 12.346995 11.765502 10.798838 40 H 9.907608 10.605629 10.431883 9.570214 8.831501 41 H 7.503989 8.289224 8.208414 7.354853 6.493240 42 H 4.066161 5.018120 5.097425 4.181101 2.926800 43 H 4.458997 5.692745 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019874 4.726649 3.019099 2.506586 1.400873 27 C 7.218997 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216952 4.262233 2.791923 29 C 6.472041 5.549029 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794153 7.743634 6.621198 5.691853 4.221568 32 H 6.597227 7.805572 9.842311 10.005824 11.351615 33 H 4.647158 5.271560 6.603277 7.213129 8.658100 34 H 3.873562 4.588301 6.223339 6.566673 7.935352 35 H 6.005841 7.061415 9.143263 8.881439 9.916279 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202555 4.841418 2.712797 2.746677 2.167458 39 H 8.153573 6.872704 5.057051 4.651567 3.403768 40 H 6.954634 6.192112 5.917924 4.623381 3.405000 41 H 4.477438 3.778542 4.072690 2.667574 2.149547 42 H 2.693317 3.888082 6.087808 5.899806 7.096052 43 H 2.770718 3.486268 5.205686 5.384646 6.699870 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487116 13.738611 13.958707 12.959222 11.629332 33 H 9.506991 10.858697 11.417691 10.729377 9.360745 34 H 8.931424 10.213105 10.598290 9.781510 8.437790 35 H 11.154278 12.180976 12.101134 10.975352 9.830813 36 H 6.252444 7.325324 7.314283 6.223412 4.923614 37 H 2.884833 4.218142 5.266987 5.308237 4.319973 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300028 9.451083 9.560137 8.541036 7.253109 43 H 7.708943 8.959681 9.316909 8.507564 7.182067 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836393 4.164470 0.000000 34 H 11.984577 5.223721 3.852472 0.000000 35 H 13.308253 6.126480 7.329374 4.260448 0.000000 36 H 8.632011 6.781996 5.425806 4.510811 5.821532 37 H 6.598422 10.681202 7.211783 6.970731 10.070352 38 H 4.576424 12.486603 9.235747 8.839562 11.427257 39 H 2.672291 14.623031 11.574797 11.020955 13.143171 40 H 2.674147 13.303377 11.360113 10.304226 11.102499 41 H 4.593617 10.882891 8.934949 7.896134 8.979047 42 H 10.883980 4.586868 3.829267 4.541591 6.136186 43 H 10.691771 5.131900 2.758222 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607658 2.210947 0.000000 39 H 8.326283 4.658932 2.450558 0.000000 40 H 6.548045 6.333963 4.960918 4.306063 0.000000 41 H 4.115065 4.805246 4.303163 4.959302 2.478216 42 H 2.668476 7.061658 8.473463 10.384595 8.879147 43 H 3.314865 6.033464 7.671591 9.781987 9.039483 41 42 43 41 H 0.000000 42 H 6.513071 0.000000 43 H 6.669568 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167521 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474606091 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000034 -0.000019 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2027 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2148 393. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000171 0.000000062 0.000000175 2 9 -0.000001528 -0.000000399 0.000000722 3 9 -0.000000535 -0.000000210 -0.000000451 4 8 -0.000000565 -0.000000175 -0.000000017 5 1 -0.000000588 -0.000000154 0.000000267 6 7 -0.000001519 -0.000000540 -0.000000703 7 7 -0.000001214 -0.000000439 -0.000000825 8 7 -0.000000975 -0.000000374 -0.000000688 9 7 0.000000520 0.000000161 0.000000075 10 7 0.000002575 0.000000831 0.000000502 11 6 -0.000001537 -0.000000535 -0.000000823 12 6 -0.000001159 -0.000000411 -0.000000632 13 6 -0.000000585 -0.000000235 -0.000000621 14 6 -0.000000500 -0.000000182 -0.000000189 15 6 -0.000000770 -0.000000223 -0.000000003 16 6 -0.000001043 -0.000000292 0.000000281 17 6 -0.000001273 -0.000000355 0.000000440 18 6 -0.000001240 -0.000000347 0.000000327 19 6 -0.000000978 -0.000000316 0.000000040 20 6 -0.000000751 -0.000000222 -0.000000124 21 6 -0.000000114 -0.000000045 -0.000000133 22 6 0.000000180 0.000000062 0.000000028 23 6 0.000000624 0.000000225 0.000000297 24 6 0.000000768 0.000000256 0.000000211 25 6 0.000001162 0.000000374 0.000000274 26 6 0.000001443 0.000000481 0.000000395 27 6 0.000001808 0.000000571 0.000000461 28 6 0.000001896 0.000000616 0.000000377 29 6 0.000001616 0.000000529 0.000000242 30 6 0.000001251 0.000000396 0.000000199 31 6 0.000002258 0.000000746 0.000000485 32 1 -0.000001793 -0.000000632 -0.000000920 33 1 -0.000001023 -0.000000356 -0.000000526 34 1 -0.000001073 -0.000000294 0.000000389 35 1 -0.000001415 -0.000000387 0.000000482 36 1 -0.000000055 -0.000000035 -0.000000230 37 1 0.000000777 0.000000274 0.000000406 38 1 0.000001370 0.000000462 0.000000467 39 1 0.000002013 0.000000666 0.000000574 40 1 0.000001689 0.000000537 0.000000202 41 1 0.000001039 0.000000328 0.000000097 42 1 -0.000000518 -0.000000228 -0.000000789 43 1 -0.000000409 -0.000000191 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002575 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000034 RMS 0.000000008 Search for a local minimum. Step number 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= 1.86D-11 DEPred=-7.27D-12 R=-2.56D+00 Trust test=-2.56D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.49818980D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 -0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 -0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 -0.00000 0.00000 -0.00000 -0.00000 2.25318 A8 1.95705 0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 -0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 -0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 -0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 -0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 -0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 -0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06901 -0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 -0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 -0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 -0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00000 -0.00000 3.13751 D5 -2.86446 0.00000 0.00000 -0.00000 -0.00000 -2.86446 D6 -0.76025 -0.00000 0.00000 -0.00000 -0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 -0.00000 0.00000 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0.00912 D27 -3.08017 0.00000 0.00000 0.00000 0.00000 -3.08017 D28 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D29 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D30 1.14861 -0.00000 0.00000 -0.00000 -0.00000 1.14861 D31 -0.97064 -0.00000 0.00000 -0.00000 -0.00000 -0.97064 D32 -3.01505 -0.00000 0.00000 -0.00000 -0.00000 -3.01505 D33 -3.04476 0.00000 0.00000 -0.00000 -0.00000 -3.04476 D34 1.11917 -0.00000 0.00000 -0.00000 -0.00000 1.11917 D35 -0.92523 -0.00000 0.00000 -0.00000 -0.00000 -0.92523 D36 -0.95396 0.00000 0.00000 -0.00000 -0.00000 -0.95396 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16557 0.00000 0.00000 -0.00000 -0.00000 1.16557 D39 -0.04179 0.00000 0.00000 -0.00000 -0.00000 -0.04179 D40 -3.12766 0.00000 0.00000 -0.00000 -0.00000 -3.12766 D41 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 D42 -1.08076 -0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17969 -0.00000 0.00000 -0.00000 -0.00000 -2.17969 D44 1.01763 0.00000 0.00000 -0.00000 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-3.10807 -0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08496 -0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08437 -0.00000 0.00000 -0.00000 -0.00000 0.08437 D66 -3.00578 -0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 -0.00000 0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 0.00000 0.00000 -0.00000 -0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00000 -0.00000 0.08269 D72 -3.11815 0.00000 0.00000 -0.00000 -0.00000 -3.11815 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 -0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13213 -0.00000 0.00000 0.00000 0.00000 -3.13212 D78 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D79 -3.09283 0.00000 0.00000 0.00004 0.00004 -3.09279 D80 0.04957 0.00000 0.00000 0.00004 0.00004 0.04961 D81 0.05904 0.00000 0.00000 0.00004 0.00004 0.05908 D82 -3.08174 0.00000 0.00000 0.00004 0.00004 -3.08170 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.578126D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200595 5.357297 7.722655 2 9 0 -0.349911 7.417964 1.469601 3 9 0 2.952306 10.149495 4.814117 4 8 0 2.729733 5.925648 5.047758 5 1 0 1.785121 5.732439 4.980043 6 7 0 5.158138 6.088272 1.631985 7 7 0 4.906022 8.150107 2.525591 8 7 0 4.745842 7.199214 3.471115 9 7 0 1.882672 7.727845 8.746253 10 7 0 -0.105223 9.146645 15.942552 11 6 0 5.151704 7.433655 1.444595 12 6 0 4.894486 5.980062 2.920982 13 6 0 4.414070 7.548996 4.828428 14 6 0 2.914215 7.317103 5.135081 15 6 0 2.014236 8.094534 4.123087 16 6 0 1.193726 7.391119 3.236046 17 6 0 0.433838 8.105592 2.322578 18 6 0 0.417239 9.501114 2.306402 19 6 0 1.256607 10.199069 3.160033 20 6 0 2.045126 9.486326 4.023919 21 6 0 2.562528 7.842269 6.470884 22 6 0 2.206046 7.121809 7.593364 23 6 0 1.769404 5.504774 9.340493 24 6 0 1.643078 6.851461 9.725530 25 6 0 1.270719 7.321067 11.068398 26 6 0 1.070134 6.427767 12.128693 27 6 0 0.716182 6.893109 13.384928 28 6 0 0.558541 8.268831 13.596121 29 6 0 0.758827 9.171481 12.542721 30 6 0 1.112028 8.695793 11.291381 31 6 0 0.192536 8.752920 14.890564 32 1 0 5.339641 7.900373 0.486933 33 1 0 4.803685 5.067486 3.491981 34 1 0 1.168350 6.308372 3.198588 35 1 0 -0.298568 9.996218 1.649601 36 1 0 2.576516 8.920320 6.595971 37 1 0 1.619087 4.621717 9.947160 38 1 0 1.191668 5.359523 11.987074 39 1 0 0.562615 6.197427 14.202350 40 1 0 0.636397 10.235965 12.710053 41 1 0 1.268346 9.385565 10.469737 42 1 0 4.668004 8.597180 4.970539 43 1 0 4.998697 6.932079 5.515110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060603 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799155 4.441009 4.571678 0.966543 0.000000 6 N 6.810113 5.668602 5.611167 4.194175 4.765853 7 N 6.490655 5.410728 3.612743 4.005718 4.648599 8 N 5.286449 5.479107 3.704671 2.858753 3.632377 9 N 2.601601 7.617750 4.740274 4.200511 4.263273 10 N 9.340378 14.577878 11.584311 11.709327 11.636443 11 C 7.241156 5.501694 4.854567 4.595955 5.169855 12 C 5.540844 5.628301 4.973953 3.035176 3.737540 13 C 4.252008 5.830472 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525935 3.617725 2.362279 2.463943 2.523165 16 C 5.027909 2.346032 3.632018 2.790917 2.478405 17 C 6.311528 1.347095 4.089987 4.177306 3.810504 18 C 7.048927 2.372398 3.624307 5.064249 4.818960 19 C 6.719478 3.629464 2.369356 4.898543 4.852066 20 C 5.545602 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803031 2.867072 2.393048 2.697842 22 C 1.769251 6.642371 4.177081 2.860971 2.989477 23 C 1.680796 8.372738 6.592479 4.418930 4.366417 24 C 2.560246 8.511950 6.059133 4.890757 4.877708 25 C 3.989368 9.735129 7.067090 6.350120 6.313194 26 C 4.673010 10.798762 8.420027 7.290133 7.217887 27 C 6.051738 11.974433 9.437325 8.631267 8.551717 28 C 6.758030 12.190231 9.294654 9.125738 9.065019 29 C 6.313456 11.265794 8.093156 8.402046 8.371045 30 C 5.006630 10.011867 6.888746 7.019509 7.004820 31 C 8.181777 13.498096 10.540471 10.550434 10.482273 32 H 8.287130 5.793907 5.429774 5.613580 6.125568 33 H 4.975808 6.014509 5.567986 2.730963 3.430483 34 H 4.736798 2.554546 4.532843 2.450270 1.971215 35 H 8.040360 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091036 2.197065 3.374685 3.660617 37 H 2.414053 9.141387 7.660414 5.190175 5.092497 38 H 4.382147 10.827322 8.803125 7.130235 7.041998 39 H 6.736115 12.823623 10.462714 9.411526 9.314595 40 H 7.149983 11.630207 8.229017 9.037237 9.019666 41 H 4.964121 9.353751 5.950239 6.595797 6.614312 42 H 4.915190 6.231098 2.319002 3.301506 4.064215 43 H 3.896482 6.723826 3.876968 2.525771 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001855 6.929328 6.025303 0.000000 10 N 15.551493 14.356897 13.522650 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786719 14.303343 13 C 3.592297 2.430310 1.440389 4.667903 12.103728 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484952 3.304165 2.947599 4.639551 12.053995 16 C 4.470680 3.855120 3.565054 5.563309 12.892805 17 C 5.183195 4.477011 4.553465 6.595863 13.670335 18 C 5.880345 4.692807 5.039058 6.838396 13.650759 19 C 5.869882 4.233082 4.612013 6.140420 12.897867 20 C 5.192202 3.495024 3.581947 5.041734 12.115824 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732093 5.833488 4.842468 1.342015 8.896677 23 C 8.440680 7.954813 6.795580 2.303909 7.769468 24 C 8.856838 8.010768 6.990408 1.335829 6.853888 25 C 10.279966 9.321066 8.355241 2.435634 5.383617 26 C 11.269779 10.483323 9.437141 3.713667 4.829004 27 C 12.590091 11.707262 10.705865 4.855387 3.506361 28 C 13.001987 11.894171 11.008784 5.056402 2.591694 29 C 12.161590 10.889689 10.103473 4.214295 3.507998 30 C 10.792317 9.567196 8.752195 2.829928 4.828908 31 C 14.406507 13.246617 12.391546 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573979 13.991198 34 H 4.291981 4.220794 3.696799 5.770767 13.118171 35 H 6.711780 5.591354 6.048737 7.763104 14.319484 36 H 6.271078 4.752664 4.175274 2.554825 9.726331 37 H 9.155206 8.850603 7.639323 3.340612 7.706682 38 H 11.112688 10.540562 9.409473 4.073004 5.627613 39 H 13.384499 12.610505 11.561245 5.818395 3.488867 40 H 12.663849 11.238495 10.557811 4.853409 3.490797 41 H 10.203356 8.824313 8.115037 2.468973 5.647608 42 H 4.204853 2.496857 2.051497 4.771775 11.977925 43 H 3.976944 3.229459 2.076828 4.558854 11.818877 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177892 3.769866 2.560141 1.561567 0.000000 16 C 4.344731 3.973157 3.596001 2.563570 1.398167 17 C 4.845680 4.977284 4.736173 3.831991 2.395750 18 C 5.237581 5.728985 5.113320 4.359612 2.798074 19 C 5.075630 5.575960 4.447022 3.867067 2.435270 20 C 4.529591 4.650722 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825064 5.510213 3.564089 2.565697 3.609128 23 C 8.803734 7.155569 5.615321 4.720235 5.829933 24 C 9.012397 7.591632 5.669794 4.785900 5.750683 25 C 10.377490 9.017227 6.990696 6.156732 7.027689 26 C 11.481331 9.980384 8.107585 7.287124 8.231596 27 C 12.749023 11.304249 9.344423 8.548163 9.429213 28 C 13.017459 11.747233 9.604983 8.834262 9.585812 29 C 12.061750 10.948365 8.689279 7.934580 8.580565 30 C 10.717797 9.578401 7.347679 6.561151 7.249823 31 C 14.391938 13.155530 10.978040 10.229299 10.940320 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845309 3.366103 4.164414 34 H 4.495538 3.750859 3.837998 2.795637 2.181880 35 H 6.026128 6.686833 6.188925 5.445016 3.883761 36 H 5.947978 5.246299 2.895055 2.195119 2.667065 37 H 9.627045 7.870230 6.525513 5.665560 6.792380 38 H 11.451104 9.812745 8.150085 7.331378 8.366552 39 H 13.614268 12.086423 10.224033 9.433932 10.358463 40 H 12.455982 11.492169 9.143885 8.431395 8.956570 41 H 10.017166 9.040468 6.715127 5.953653 6.519438 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541374 4.670022 4.969602 4.268685 2.993037 22 C 4.481466 5.647100 6.067363 5.479543 4.284597 23 C 6.415136 7.602573 8.202288 7.778011 6.647913 24 C 6.527369 7.605183 7.972880 7.379810 6.293849 25 C 7.833043 8.820726 9.069377 8.415779 7.410313 26 C 8.945529 9.968945 10.312572 9.731103 8.717383 27 C 10.172308 11.132179 11.385288 10.759643 9.804048 28 C 10.416572 11.275414 11.357651 10.636026 9.763159 29 C 9.485411 10.280713 10.247320 9.451908 8.621119 30 C 8.160715 9.013751 9.047714 8.270404 7.369642 31 C 11.776445 12.586958 12.608387 11.867138 11.047803 32 H 5.000557 5.242005 5.486610 5.394500 5.087175 33 H 4.300764 5.449143 6.348509 6.247007 5.236292 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686669 37 H 7.272521 8.466195 9.145171 8.792232 7.676635 38 H 8.983756 10.075599 10.557838 10.066881 9.009481 39 H 11.049118 12.032733 12.347027 11.765523 10.798850 40 H 9.907602 10.605619 10.431874 9.570210 8.831501 41 H 7.503977 8.289206 8.208397 7.354842 6.493236 42 H 4.066160 5.018119 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019872 4.726648 3.019099 2.506586 1.400873 27 C 7.218995 5.984498 4.403885 3.775190 2.420118 28 C 7.413967 6.329536 5.216950 4.262233 2.791923 29 C 6.472043 5.549030 4.971949 3.755124 2.420680 30 C 5.105844 4.165289 3.797461 2.476987 1.401704 31 C 8.794154 7.743634 6.621197 5.691853 4.221567 32 H 6.597227 7.805571 9.842307 10.005822 11.351613 33 H 4.647157 5.271557 6.603270 7.213123 8.658093 34 H 3.873564 4.588306 6.223346 6.566680 7.935360 35 H 6.005842 7.061419 9.143271 8.881448 9.916291 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202551 4.841416 2.712797 2.746677 2.167458 39 H 8.153571 6.872703 5.057051 4.651567 3.403768 40 H 6.954638 6.192114 5.917923 4.623381 3.405000 41 H 4.477443 3.778544 4.072689 2.667574 2.149547 42 H 2.693317 3.888080 6.087804 5.899802 7.096048 43 H 2.770717 3.486264 5.205679 5.384638 6.699862 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487107 13.738603 13.958706 12.959229 11.629338 33 H 9.506975 10.858682 11.417683 10.729378 9.360747 34 H 8.931444 10.213124 10.598300 9.781510 8.437788 35 H 11.154307 12.181005 12.101150 10.975352 9.830810 36 H 6.252441 7.325323 7.314284 6.223416 4.923618 37 H 2.884832 4.218140 5.266983 5.308233 4.319969 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300012 9.451069 9.560134 8.541044 7.253119 43 H 7.708919 8.959659 9.316900 8.507570 7.182075 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836386 4.164470 0.000000 34 H 11.984587 5.223716 3.852471 0.000000 35 H 13.308271 6.126480 7.329376 4.260448 0.000000 36 H 8.632013 6.781998 5.425806 4.510811 5.821532 37 H 6.598418 10.681199 7.211776 6.970739 10.070360 38 H 4.576424 12.486587 9.235722 8.839590 11.427296 39 H 2.672291 14.623018 11.574776 11.020980 13.143210 40 H 2.674147 13.303389 11.360120 10.304219 11.102488 41 H 4.593617 10.882905 8.934960 7.896121 8.979027 42 H 10.883978 4.586868 3.829267 4.541589 6.136185 43 H 10.691763 5.131900 2.758222 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607653 2.210949 0.000000 39 H 8.326280 4.658931 2.450559 0.000000 40 H 6.548052 6.333959 4.960918 4.306063 0.000000 41 H 4.115073 4.805243 4.303163 4.959302 2.478216 42 H 2.668478 7.061655 8.473436 10.384574 8.879164 43 H 3.314865 6.033458 7.671554 9.781957 9.039499 41 42 43 41 H 0.000000 42 H 6.513095 0.000000 43 H 6.669591 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167523 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473268579 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000037 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 941 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1951 1834. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000181 0.000000070 0.000000169 2 9 -0.000001542 -0.000000404 0.000000722 3 9 -0.000000531 -0.000000191 -0.000000437 4 8 -0.000000560 -0.000000153 -0.000000010 5 1 -0.000000605 -0.000000163 0.000000275 6 7 -0.000001522 -0.000000518 -0.000000700 7 7 -0.000001211 -0.000000421 -0.000000795 8 7 -0.000000986 -0.000000329 -0.000000690 9 7 0.000000501 0.000000159 0.000000110 10 7 0.000002569 0.000000831 0.000000498 11 6 -0.000001545 -0.000000597 -0.000000809 12 6 -0.000001152 -0.000000420 -0.000000659 13 6 -0.000000544 -0.000000226 -0.000000644 14 6 -0.000000535 -0.000000204 -0.000000209 15 6 -0.000000786 -0.000000212 -0.000000031 16 6 -0.000001028 -0.000000316 0.000000313 17 6 -0.000001250 -0.000000339 0.000000451 18 6 -0.000001265 -0.000000341 0.000000325 19 6 -0.000000993 -0.000000287 0.000000013 20 6 -0.000000737 -0.000000279 -0.000000126 21 6 -0.000000109 -0.000000023 -0.000000097 22 6 0.000000178 0.000000028 -0.000000006 23 6 0.000000634 0.000000213 0.000000301 24 6 0.000000807 0.000000270 0.000000162 25 6 0.000001148 0.000000370 0.000000264 26 6 0.000001420 0.000000482 0.000000432 27 6 0.000001792 0.000000579 0.000000453 28 6 0.000001883 0.000000624 0.000000416 29 6 0.000001635 0.000000505 0.000000251 30 6 0.000001260 0.000000424 0.000000216 31 6 0.000002283 0.000000725 0.000000434 32 1 -0.000001797 -0.000000629 -0.000000909 33 1 -0.000001020 -0.000000365 -0.000000535 34 1 -0.000001064 -0.000000287 0.000000382 35 1 -0.000001397 -0.000000382 0.000000487 36 1 -0.000000054 -0.000000045 -0.000000227 37 1 0.000000775 0.000000283 0.000000395 38 1 0.000001353 0.000000468 0.000000473 39 1 0.000002006 0.000000667 0.000000567 40 1 0.000001699 0.000000540 0.000000202 41 1 0.000001050 0.000000326 0.000000103 42 1 -0.000000534 -0.000000232 -0.000000788 43 1 -0.000000407 -0.000000196 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002569 RMS 0.000000790 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 0.000000014 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= -1.64D-11 DEPred=-2.58D-12 R= 6.35D+00 Trust test= 6.35D+00 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-3.61827070D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609782D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25318 A8 1.95705 0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00000 0.00000 3.13751 D5 -2.86446 -0.00000 0.00000 -0.00000 -0.00000 -2.86446 D6 -0.76025 -0.00000 0.00000 -0.00000 -0.00000 -0.76025 D7 1.31340 0.00000 0.00000 -0.00000 -0.00000 1.31340 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-0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.613313D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200619 5.357295 7.722660 2 9 0 -0.349922 7.417936 1.469619 3 9 0 2.952295 10.149495 4.814113 4 8 0 2.729750 5.925647 5.047761 5 1 0 1.785140 5.732430 4.980051 6 7 0 5.158139 6.088291 1.631976 7 7 0 4.906014 8.150123 2.525586 8 7 0 4.745844 7.199228 3.471108 9 7 0 1.882679 7.727843 8.746254 10 7 0 -0.105240 9.146652 15.942544 11 6 0 5.151695 7.433673 1.444587 12 6 0 4.894493 5.980077 2.920973 13 6 0 4.414076 7.549007 4.828423 14 6 0 2.914223 7.317102 5.135082 15 6 0 2.014235 8.094527 4.123091 16 6 0 1.193724 7.391104 3.236056 17 6 0 0.433827 8.105571 2.322590 18 6 0 0.417220 9.501093 2.306410 19 6 0 1.256589 10.199054 3.160036 20 6 0 2.045115 9.486318 4.023920 21 6 0 2.562536 7.842267 6.470886 22 6 0 2.206059 7.121807 7.593367 23 6 0 1.769424 5.504772 9.340497 24 6 0 1.643087 6.851459 9.725532 25 6 0 1.270721 7.321067 11.068398 26 6 0 1.070070 6.427764 12.128678 27 6 0 0.716113 6.893108 13.384910 28 6 0 0.558534 8.268835 13.596116 29 6 0 0.758886 9.171487 12.542732 30 6 0 1.112091 8.695797 11.291394 31 6 0 0.192524 8.752926 14.890557 32 1 0 5.339626 7.900394 0.486925 33 1 0 4.803699 5.067499 3.491971 34 1 0 1.168354 6.308357 3.198600 35 1 0 -0.298592 9.996191 1.649612 36 1 0 2.576518 8.920319 6.595972 37 1 0 1.619115 4.621714 9.947166 38 1 0 1.191551 5.359515 11.987049 39 1 0 0.562494 6.197424 14.202321 40 1 0 0.636504 10.235975 12.710074 41 1 0 1.268460 9.385572 10.469762 42 1 0 4.668002 8.597192 4.970533 43 1 0 4.998710 6.932093 5.515102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060597 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951203 4.236155 0.000000 5 H 2.799152 4.441009 4.571679 0.966543 0.000000 6 N 6.810119 5.668602 5.611161 4.194176 4.765854 7 N 6.490658 5.410733 3.612737 4.005720 4.648602 8 N 5.286453 5.479108 3.704667 2.858754 3.632378 9 N 2.601601 7.617741 4.740275 4.200511 4.263270 10 N 9.340380 14.577856 11.584307 11.709327 11.636438 11 C 7.241160 5.501697 4.854560 4.595957 5.169858 12 C 5.540850 5.628300 4.973948 3.035177 3.737540 13 C 4.252011 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617724 2.362279 2.463943 2.523165 16 C 5.027905 2.346032 3.632018 2.790917 2.478405 17 C 6.311524 1.347095 4.089987 4.177306 3.810504 18 C 7.048924 2.372398 3.624307 5.064249 4.818961 19 C 6.719477 3.629463 2.369356 4.898543 4.852067 20 C 5.545601 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803029 2.867073 2.393048 2.697841 22 C 1.769250 6.642366 4.177082 2.860971 2.989474 23 C 1.680796 8.372727 6.592480 4.418931 4.366413 24 C 2.560247 8.511938 6.059134 4.890757 4.877704 25 C 3.989369 9.735113 7.067090 6.350120 6.313189 26 C 4.673012 10.798721 8.420030 7.290134 7.217872 27 C 6.051740 11.974392 9.437326 8.631267 8.551704 28 C 6.758032 12.190212 9.294652 9.125738 9.065014 29 C 6.313457 11.265799 8.093150 8.402046 8.371048 30 C 5.006630 10.011877 6.888741 7.019509 7.004826 31 C 8.181778 13.498075 10.540468 10.550434 10.482268 32 H 8.287133 5.793911 5.429767 5.613582 6.125571 33 H 4.975815 6.014505 5.567983 2.730963 3.430483 34 H 4.736793 2.554546 4.532843 2.450270 1.971214 35 H 8.040357 2.585040 4.539365 6.106358 5.797709 36 H 3.755778 6.091035 2.197066 3.374685 3.660617 37 H 2.414053 9.141377 7.660415 5.190175 5.092492 38 H 4.382150 10.827261 8.803132 7.130237 7.041976 39 H 6.736117 12.823567 10.462717 9.411526 9.314576 40 H 7.149984 11.630229 8.229007 9.037237 9.019675 41 H 4.964121 9.353787 5.950230 6.595797 6.614327 42 H 4.915192 6.231100 2.319001 3.301506 4.064215 43 H 3.896487 6.723827 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929329 6.025306 0.000000 10 N 15.551498 14.356897 13.522654 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205803 1.345761 6.786723 14.303350 13 C 3.592297 2.430310 1.440389 4.667906 12.103733 14 C 4.337844 3.386832 2.477406 3.778009 11.369505 15 C 4.484949 3.304165 2.947598 4.639547 12.053986 16 C 4.470680 3.855123 3.565055 5.563302 12.892792 17 C 5.183192 4.477013 4.553465 6.595855 13.670317 18 C 5.880339 4.692806 5.039056 6.838390 13.650741 19 C 5.869875 4.233078 4.612009 6.140416 12.897854 20 C 5.192196 3.495020 3.581944 5.041732 12.115816 21 C 5.764428 4.599137 3.765501 2.377520 9.926266 22 C 6.732095 5.833489 4.842470 1.342015 8.896677 23 C 8.440686 7.954817 6.795586 2.303909 7.769470 24 C 8.856843 8.010771 6.990412 1.335829 6.853889 25 C 10.279971 9.321069 8.355246 2.435633 5.383617 26 C 11.269796 10.483338 9.437160 3.713668 4.829004 27 C 12.590107 11.707275 10.705882 4.855388 3.506361 28 C 13.001992 11.894172 11.008788 5.056402 2.591694 29 C 12.161584 10.889678 10.103465 4.214293 3.507998 30 C 10.792310 9.567184 8.752185 2.829925 4.828908 31 C 14.406512 13.246618 12.391550 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955265 16.433985 33 H 2.151099 3.232173 2.132615 6.573984 13.991208 34 H 4.291983 4.220800 3.696802 5.770760 13.118158 35 H 6.711774 5.591353 6.048735 7.763097 14.319462 36 H 6.271077 4.752662 4.175273 2.554824 9.726328 37 H 9.155212 8.850606 7.639328 3.340613 7.706687 38 H 11.112717 10.540590 9.409506 4.073007 5.627612 39 H 13.384522 12.610525 11.561270 5.818396 3.488867 40 H 12.663835 11.238474 10.557793 4.853406 3.490798 41 H 10.203338 8.824288 8.115014 2.468969 5.647608 42 H 4.204853 2.496856 2.051497 4.771777 11.977928 43 H 3.976945 3.229458 2.076828 4.558861 11.818888 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769864 2.560141 1.561567 0.000000 16 C 4.344733 3.973155 3.596002 2.563570 1.398167 17 C 4.845680 4.977281 4.736174 3.831991 2.395749 18 C 5.237578 5.728980 5.113320 4.359612 2.798073 19 C 5.075623 5.575954 4.447021 3.867067 2.435270 20 C 4.529586 4.650717 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510216 3.564091 2.565697 3.609126 23 C 8.803739 7.155576 5.615326 4.720236 5.829930 24 C 9.012400 7.591638 5.669800 4.785901 5.750679 25 C 10.377493 9.017233 6.990702 6.156732 7.027683 26 C 11.481347 9.980404 8.107606 7.287127 8.231583 27 C 12.749036 11.304268 9.344442 8.548165 9.429200 28 C 13.017461 11.747240 9.604988 8.834261 9.585805 29 C 12.061740 10.948360 8.689270 7.934576 8.580565 30 C 10.717787 9.578395 7.347667 6.561148 7.249824 31 C 14.391939 13.155537 10.978044 10.229298 10.940313 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845310 3.366102 4.164411 34 H 4.495543 3.750860 3.838000 2.795637 2.181880 35 H 6.026124 6.686828 6.188925 5.445016 3.883761 36 H 5.947975 5.246298 2.895055 2.195119 2.667065 37 H 9.627049 7.870237 6.525517 5.665560 6.792377 38 H 11.451130 9.812778 8.150120 7.331385 8.366536 39 H 13.614288 12.086449 10.224060 9.433935 10.358447 40 H 12.455964 11.492155 9.143865 8.431389 8.956574 41 H 10.017145 9.040449 6.715100 5.953647 6.519448 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765267 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541372 4.670020 4.969602 4.268685 2.993037 22 C 4.481461 5.647095 6.067360 5.479541 4.284596 23 C 6.415129 7.602565 8.202281 7.778007 6.647910 24 C 6.527361 7.605173 7.972871 7.379805 6.293846 25 C 7.833033 8.820714 9.069366 8.415771 7.410308 26 C 8.945504 9.968912 10.312541 9.731083 8.717372 27 C 10.172284 11.132146 11.385257 10.759622 9.804036 28 C 10.416560 11.275398 11.357636 10.636015 9.763152 29 C 9.485413 10.280717 10.247324 9.451909 8.621117 30 C 8.160720 9.013759 9.047722 8.270408 7.369643 31 C 11.776432 12.586941 12.608370 11.867125 11.047794 32 H 5.000560 5.242006 5.486606 5.394493 5.087169 33 H 4.300761 5.449138 6.348504 6.247001 5.236288 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395629 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837376 3.896541 2.686670 37 H 7.272515 8.466187 9.145164 8.792229 7.676633 38 H 8.983721 10.075551 10.557794 10.066853 9.009467 39 H 11.049085 12.032688 12.346984 11.765495 10.798835 40 H 9.907613 10.605636 10.431891 9.570219 8.831503 41 H 7.503998 8.289235 8.208426 7.354862 6.493244 42 H 4.066161 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019100 2.506587 1.400873 27 C 7.218997 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329536 5.216952 4.262233 2.791924 29 C 6.472039 5.549029 4.971951 3.755124 2.420680 30 C 5.105840 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842311 10.005825 11.351615 33 H 4.647158 5.271561 6.603279 7.213131 8.658102 34 H 3.873562 4.588301 6.223338 6.566672 7.935350 35 H 6.005841 7.061415 9.143263 8.881439 9.916278 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202557 4.841420 2.712798 2.746678 2.167458 39 H 8.153574 6.872705 5.057052 4.651567 3.403768 40 H 6.954632 6.192111 5.917925 4.623381 3.405000 41 H 4.477435 3.778541 4.072691 2.667574 2.149547 42 H 2.693317 3.888082 6.087808 5.899806 7.096052 43 H 2.770719 3.486269 5.205687 5.384648 6.699872 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487120 13.738614 13.958707 12.959218 11.629328 33 H 9.506998 10.858704 11.417693 10.729375 9.360743 34 H 8.931417 10.213098 10.598288 9.781512 8.437793 35 H 11.154270 12.180968 12.101132 10.975357 9.830820 36 H 6.252445 7.325325 7.314282 6.223410 4.923611 37 H 2.884834 4.218144 5.266989 5.308239 4.319974 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300035 9.451088 9.560138 8.541030 7.253103 43 H 7.708953 8.959690 9.316911 8.507560 7.182061 31 32 33 34 35 31 C 0.000000 32 H 15.319402 0.000000 33 H 12.836396 4.164470 0.000000 34 H 11.984574 5.223722 3.852470 0.000000 35 H 13.308251 6.126476 7.329370 4.260449 0.000000 36 H 8.632010 6.781995 5.425806 4.510810 5.821532 37 H 6.598424 10.681203 7.211784 6.970731 10.070353 38 H 4.576424 12.486611 9.235758 8.839552 11.427244 39 H 2.672291 14.623036 11.574806 11.020946 13.143158 40 H 2.674147 13.303370 11.360109 10.304232 11.102510 41 H 4.593617 10.882884 8.934943 7.896142 8.979062 42 H 10.883981 4.586867 3.829267 4.541591 6.136186 43 H 10.691773 5.131900 2.758223 4.519607 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607661 2.210947 0.000000 39 H 8.326284 4.658933 2.450558 0.000000 40 H 6.548042 6.333965 4.960918 4.306063 0.000000 41 H 4.115061 4.805248 4.303163 4.959302 2.478216 42 H 2.668476 7.061657 8.473474 10.384603 8.879137 43 H 3.314866 6.033465 7.671607 9.782000 9.039474 41 42 43 41 H 0.000000 42 H 6.513059 0.000000 43 H 6.669556 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167521 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475176339 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000055 -0.000031 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2490 1755. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1951 1834. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000154 0.000000069 0.000000203 2 9 -0.000001516 -0.000000401 0.000000715 3 9 -0.000000511 -0.000000212 -0.000000447 4 8 -0.000000572 -0.000000206 -0.000000024 5 1 -0.000000567 -0.000000147 0.000000253 6 7 -0.000001515 -0.000000535 -0.000000736 7 7 -0.000001224 -0.000000487 -0.000000849 8 7 -0.000000954 -0.000000402 -0.000000680 9 7 0.000000546 0.000000183 -0.000000005 10 7 0.000002577 0.000000835 0.000000514 11 6 -0.000001521 -0.000000479 -0.000000850 12 6 -0.000001174 -0.000000394 -0.000000587 13 6 -0.000000642 -0.000000253 -0.000000606 14 6 -0.000000464 -0.000000115 -0.000000170 15 6 -0.000000745 -0.000000279 0.000000042 16 6 -0.000001042 -0.000000253 0.000000260 17 6 -0.000001302 -0.000000349 0.000000426 18 6 -0.000001207 -0.000000358 0.000000331 19 6 -0.000000983 -0.000000323 0.000000047 20 6 -0.000000792 -0.000000189 -0.000000131 21 6 -0.000000124 -0.000000077 -0.000000185 22 6 0.000000184 0.000000092 0.000000079 23 6 0.000000622 0.000000223 0.000000269 24 6 0.000000714 0.000000223 0.000000278 25 6 0.000001178 0.000000394 0.000000287 26 6 0.000001453 0.000000466 0.000000378 27 6 0.000001800 0.000000632 0.000000492 28 6 0.000001902 0.000000603 0.000000376 29 6 0.000001598 0.000000527 0.000000286 30 6 0.000001253 0.000000380 0.000000182 31 6 0.000002259 0.000000733 0.000000438 32 1 -0.000001789 -0.000000635 -0.000000929 33 1 -0.000001027 -0.000000357 -0.000000507 34 1 -0.000001087 -0.000000298 0.000000399 35 1 -0.000001434 -0.000000398 0.000000484 36 1 -0.000000054 -0.000000026 -0.000000233 37 1 0.000000779 0.000000258 0.000000428 38 1 0.000001386 0.000000443 0.000000449 39 1 0.000002017 0.000000666 0.000000564 40 1 0.000001690 0.000000529 0.000000197 41 1 0.000001037 0.000000332 0.000000089 42 1 -0.000000496 -0.000000227 -0.000000789 43 1 -0.000000409 -0.000000187 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002577 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000019 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= -8.19D-12 DEPred=-5.61D-12 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-6.02399462D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 -0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 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1.95706 -0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 -0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 -0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 -0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 -0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 -0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 -0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 -0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 -0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 -0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00001 -0.00001 3.13751 D5 -2.86446 0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 -0.00000 0.00000 -0.00000 -0.00000 0.00213 D9 3.13612 -0.00000 0.00000 -0.00000 -0.00000 3.13612 D10 -0.00502 -0.00000 0.00000 -0.00000 -0.00000 -0.00502 D11 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D12 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D13 -3.10797 -0.00000 0.00000 -0.00000 -0.00000 -3.10797 D14 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D15 -3.13258 0.00000 0.00000 0.00000 0.00000 -3.13258 D16 0.00642 0.00000 0.00000 0.00000 0.00000 0.00642 D17 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 D18 3.10576 0.00000 0.00000 0.00000 0.00000 3.10576 D19 -0.03724 0.00000 0.00000 0.00000 0.00000 -0.03724 D20 1.78166 0.00000 0.00000 -0.00000 -0.00000 1.78166 D21 -0.33354 -0.00000 0.00000 -0.00000 -0.00000 -0.33354 D22 -2.41290 0.00000 0.00000 -0.00000 -0.00000 -2.41290 D23 -1.31351 0.00000 0.00000 -0.00000 -0.00000 -1.31351 D24 2.85448 -0.00000 0.00000 -0.00000 -0.00000 2.85448 D25 0.77512 0.00000 0.00000 -0.00000 -0.00000 0.77512 D26 0.00911 0.00000 0.00000 0.00000 0.00000 0.00912 D27 -3.08017 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D82 -3.08176 0.00000 0.00000 0.00007 0.00007 -3.08169 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-8.707594D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200588 5.357297 7.722653 2 9 0 -0.349909 7.417971 1.469597 3 9 0 2.952309 10.149496 4.814118 4 8 0 2.729729 5.925649 5.047757 5 1 0 1.785117 5.732441 4.980041 6 7 0 5.158138 6.088268 1.631988 7 7 0 4.906024 8.150103 2.525593 8 7 0 4.745842 7.199210 3.471116 9 7 0 1.882670 7.727846 8.746253 10 7 0 -0.105219 9.146643 15.942554 11 6 0 5.151706 7.433650 1.444597 12 6 0 4.894485 5.980058 2.920984 13 6 0 4.414070 7.548994 4.828429 14 6 0 2.914213 7.317103 5.135080 15 6 0 2.014237 8.094536 4.123087 16 6 0 1.193727 7.391123 3.236044 17 6 0 0.433840 8.105597 2.322576 18 6 0 0.417243 9.501119 2.306400 19 6 0 1.256612 10.199072 3.160032 20 6 0 2.045128 9.486328 4.023919 21 6 0 2.562526 7.842269 6.470884 22 6 0 2.206043 7.121809 7.593363 23 6 0 1.769399 5.504774 9.340492 24 6 0 1.643075 6.851461 9.725530 25 6 0 1.270718 7.321068 11.068398 26 6 0 1.070149 6.427768 12.128697 27 6 0 0.716198 6.893110 13.384932 28 6 0 0.558542 8.268830 13.596121 29 6 0 0.758812 9.171479 12.542718 30 6 0 1.112013 8.695792 11.291378 31 6 0 0.192538 8.752918 14.890565 32 1 0 5.339645 7.900368 0.486935 33 1 0 4.803681 5.067482 3.491983 34 1 0 1.168349 6.308375 3.198585 35 1 0 -0.298563 9.996224 1.649599 36 1 0 2.576516 8.920320 6.595971 37 1 0 1.619079 4.621717 9.947159 38 1 0 1.191696 5.359524 11.987080 39 1 0 0.562645 6.197428 14.202357 40 1 0 0.636371 10.235962 12.710048 41 1 0 1.268319 9.385563 10.469731 42 1 0 4.668005 8.597177 4.970540 43 1 0 4.998695 6.932075 5.515111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060604 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799156 4.441009 4.571678 0.966543 0.000000 6 N 6.810112 5.668603 5.611168 4.194174 4.765852 7 N 6.490654 5.410727 3.612744 4.005717 4.648599 8 N 5.286448 5.479107 3.704672 2.858753 3.632377 9 N 2.601601 7.617752 4.740274 4.200511 4.263274 10 N 9.340378 14.577882 11.584312 11.709327 11.636444 11 C 7.241155 5.501694 4.854568 4.595955 5.169855 12 C 5.540843 5.628302 4.973954 3.035176 3.737539 13 C 4.252007 5.830472 2.983213 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525935 3.617725 2.362279 2.463943 2.523165 16 C 5.027910 2.346032 3.632017 2.790917 2.478405 17 C 6.311528 1.347095 4.089987 4.177307 3.810504 18 C 7.048928 2.372398 3.624307 5.064249 4.818960 19 C 6.719478 3.629464 2.369356 4.898543 4.852066 20 C 5.545602 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803031 2.867071 2.393048 2.697842 22 C 1.769251 6.642372 4.177080 2.860971 2.989477 23 C 1.680796 8.372740 6.592478 4.418930 4.366418 24 C 2.560246 8.511953 6.059133 4.890757 4.877709 25 C 3.989368 9.735132 7.067090 6.350120 6.313195 26 C 4.673010 10.798772 8.420026 7.290133 7.217890 27 C 6.051738 11.974442 9.437324 8.631267 8.551721 28 C 6.758030 12.190235 9.294655 9.125738 9.065020 29 C 6.313456 11.265792 8.093158 8.402046 8.371044 30 C 5.006629 10.011864 6.888747 7.019509 7.004819 31 C 8.181776 13.498100 10.540472 10.550434 10.482274 32 H 8.287129 5.793906 5.429776 5.613579 6.125567 33 H 4.975807 6.014510 5.567987 2.730963 3.430483 34 H 4.736799 2.554546 4.532843 2.450270 1.971215 35 H 8.040360 2.585040 4.539366 6.106358 5.797708 36 H 3.755778 6.091036 2.197064 3.374685 3.660617 37 H 2.414054 9.141389 7.660414 5.190175 5.092498 38 H 4.382146 10.827335 8.803123 7.130235 7.042004 39 H 6.736114 12.823636 10.462713 9.411526 9.314599 40 H 7.149983 11.630200 8.229019 9.037237 9.019664 41 H 4.964120 9.353742 5.950242 6.595797 6.614309 42 H 4.915190 6.231098 2.319002 3.301506 4.064215 43 H 3.896481 6.723826 3.876968 2.525771 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001854 6.929327 6.025303 0.000000 10 N 15.551492 14.356897 13.522650 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516454 12 C 1.320126 2.205802 1.345761 6.786719 14.303342 13 C 3.592297 2.430310 1.440389 4.667902 12.103728 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484953 3.304165 2.947599 4.639551 12.053996 16 C 4.470681 3.855119 3.565054 5.563310 12.892808 17 C 5.183196 4.477011 4.553465 6.595864 13.670339 18 C 5.880347 4.692808 5.039059 6.838397 13.650762 19 C 5.869884 4.233084 4.612014 6.140421 12.897870 20 C 5.192203 3.495025 3.581948 5.041735 12.115826 21 C 5.764429 4.599138 3.765501 2.377520 9.926268 22 C 6.732093 5.833488 4.842467 1.342015 8.896678 23 C 8.440679 7.954812 6.795579 2.303909 7.769467 24 C 8.856837 8.010768 6.990407 1.335829 6.853888 25 C 10.279965 9.321066 8.355240 2.435634 5.383616 26 C 11.269775 10.483319 9.437137 3.713667 4.829004 27 C 12.590087 11.707259 10.705861 4.855387 3.506361 28 C 13.001986 11.894171 11.008783 5.056403 2.591694 29 C 12.161592 10.889692 10.103476 4.214296 3.507998 30 C 10.792318 9.567199 8.752198 2.829929 4.828908 31 C 14.406506 13.246617 12.391545 6.454448 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573978 13.991196 34 H 4.291980 4.220793 3.696798 5.770768 13.118174 35 H 6.711782 5.591355 6.048738 7.763105 14.319487 36 H 6.271079 4.752665 4.175274 2.554825 9.726332 37 H 9.155205 8.850602 7.639322 3.340612 7.706680 38 H 11.112681 10.540556 9.409466 4.073003 5.627613 39 H 13.384493 12.610500 11.561239 5.818395 3.488867 40 H 12.663853 11.238500 10.557816 4.853410 3.490797 41 H 10.203361 8.824319 8.115043 2.468974 5.647608 42 H 4.204853 2.496857 2.051497 4.771775 11.977925 43 H 3.976944 3.229459 2.076827 4.558852 11.818875 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465218 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177893 3.769867 2.560141 1.561567 0.000000 16 C 4.344731 3.973157 3.596001 2.563570 1.398167 17 C 4.845680 4.977285 4.736173 3.831991 2.395750 18 C 5.237583 5.728986 5.113321 4.359612 2.798074 19 C 5.075632 5.575962 4.447022 3.867067 2.435270 20 C 4.529593 4.650723 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825064 5.510213 3.564088 2.565697 3.609128 23 C 8.803733 7.155567 5.615320 4.720235 5.829934 24 C 9.012396 7.591631 5.669793 4.785900 5.750684 25 C 10.377489 9.017225 6.990695 6.156732 7.027690 26 C 11.481328 9.980379 8.107580 7.287123 8.231598 27 C 12.749020 11.304245 9.344419 8.548163 9.429216 28 C 13.017458 11.747231 9.604982 8.834262 9.585813 29 C 12.061752 10.948367 8.689282 7.934581 8.580565 30 C 10.717799 9.578403 7.347682 6.561152 7.249822 31 C 14.391938 13.155529 10.978039 10.229299 10.940322 32 H 1.081787 3.132148 4.452946 5.275241 4.931292 33 H 3.148279 1.080315 2.845309 3.366103 4.164414 34 H 4.495537 3.750859 3.837998 2.795637 2.181880 35 H 6.026130 6.686834 6.188926 5.445016 3.883761 36 H 5.947978 5.246299 2.895055 2.195119 2.667065 37 H 9.627044 7.870229 6.525512 5.665560 6.792381 38 H 11.451097 9.812738 8.150077 7.331377 8.366556 39 H 13.614263 12.086417 10.224027 9.433931 10.358467 40 H 12.455986 11.492173 9.143890 8.431396 8.956569 41 H 10.017171 9.040472 6.715134 5.953654 6.519436 42 H 3.744334 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541374 4.670022 4.969602 4.268685 2.993037 22 C 4.481466 5.647100 6.067363 5.479543 4.284597 23 C 6.415137 7.602575 8.202289 7.778012 6.647913 24 C 6.527371 7.605185 7.972881 7.379811 6.293849 25 C 7.833045 8.820728 9.069379 8.415780 7.410314 26 C 8.945535 9.968952 10.312579 9.731107 8.717385 27 C 10.172314 11.132186 11.385295 10.759647 9.804050 28 C 10.416575 11.275417 11.357654 10.636028 9.763160 29 C 9.485410 10.280711 10.247319 9.451907 8.621119 30 C 8.160713 9.013749 9.047712 8.270402 7.369642 31 C 11.776448 12.586962 12.608390 11.867140 11.047804 32 H 5.000557 5.242005 5.486611 5.394502 5.087176 33 H 4.300765 5.449144 6.348511 6.247008 5.236293 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896540 2.686669 37 H 7.272523 8.466196 9.145172 8.792233 7.676635 38 H 8.983765 10.075609 10.557848 10.066887 9.009484 39 H 11.049126 12.032743 12.347036 11.765529 10.798853 40 H 9.907598 10.605614 10.431869 9.570207 8.831500 41 H 7.503971 8.289198 8.208389 7.354837 6.493234 42 H 4.066159 5.018119 5.097424 4.181101 2.926801 43 H 4.458997 5.692744 6.155121 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019871 4.726648 3.019098 2.506586 1.400873 27 C 7.218995 5.984497 4.403885 3.775190 2.420118 28 C 7.413968 6.329536 5.216950 4.262232 2.791923 29 C 6.472045 5.549031 4.971948 3.755124 2.420680 30 C 5.105845 4.165290 3.797461 2.476987 1.401704 31 C 8.794155 7.743634 6.621196 5.691852 4.221567 32 H 6.597227 7.805571 9.842306 10.005822 11.351613 33 H 4.647157 5.271556 6.603268 7.213121 8.658091 34 H 3.873564 4.588307 6.223347 6.566682 7.935362 35 H 6.005842 7.061419 9.143272 8.881450 9.916293 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202549 4.841415 2.712797 2.746676 2.167458 39 H 8.153570 6.872702 5.057050 4.651566 3.403768 40 H 6.954640 6.192115 5.917922 4.623381 3.405000 41 H 4.477445 3.778545 4.072688 2.667574 2.149547 42 H 2.693318 3.888080 6.087804 5.899801 7.096047 43 H 2.770717 3.486263 5.205677 5.384636 6.699860 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487104 13.738601 13.958706 12.959231 11.629341 33 H 9.506969 10.858677 11.417681 10.729379 9.360748 34 H 8.931450 10.213129 10.598302 9.781509 8.437786 35 H 11.154315 12.181013 12.101153 10.975349 9.830806 36 H 6.252441 7.325323 7.314285 6.223418 4.923620 37 H 2.884832 4.218139 5.266982 5.308232 4.319968 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145392 1.084122 42 H 8.300007 9.451064 9.560134 8.541048 7.253124 43 H 7.708911 8.959652 9.316898 8.507573 7.182078 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836384 4.164470 0.000000 34 H 11.984590 5.223715 3.852472 0.000000 35 H 13.308274 6.126482 7.329377 4.260448 0.000000 36 H 8.632014 6.781999 5.425806 4.510812 5.821532 37 H 6.598417 10.681198 7.211774 6.970740 10.070361 38 H 4.576424 12.486581 9.235714 8.839599 11.427308 39 H 2.672291 14.623014 11.574769 11.020988 13.143221 40 H 2.674147 13.303394 11.360122 10.304216 11.102482 41 H 4.593617 10.882910 8.934964 7.896116 8.979017 42 H 10.883977 4.586868 3.829267 4.541589 6.136185 43 H 10.691760 5.131900 2.758221 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607651 2.210949 0.000000 39 H 8.326279 4.658930 2.450559 0.000000 40 H 6.548054 6.333958 4.960919 4.306063 0.000000 41 H 4.115076 4.805242 4.303163 4.959302 2.478216 42 H 2.668478 7.061655 8.473427 10.384567 8.879171 43 H 3.314865 6.033457 7.671541 9.781947 9.039505 41 42 43 41 H 0.000000 42 H 6.513104 0.000000 43 H 6.669600 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167523 0.0585082 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6472758430 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000068 0.000038 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2482. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2900 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2482. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2988 859. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000192 0.000000073 0.000000155 2 9 -0.000001548 -0.000000404 0.000000726 3 9 -0.000000523 -0.000000174 -0.000000421 4 8 -0.000000555 -0.000000133 -0.000000007 5 1 -0.000000618 -0.000000168 0.000000280 6 7 -0.000001521 -0.000000518 -0.000000690 7 7 -0.000001207 -0.000000403 -0.000000765 8 7 -0.000000997 -0.000000298 -0.000000712 9 7 0.000000485 0.000000149 0.000000148 10 7 0.000002567 0.000000830 0.000000491 11 6 -0.000001556 -0.000000630 -0.000000793 12 6 -0.000001146 -0.000000429 -0.000000670 13 6 -0.000000511 -0.000000219 -0.000000663 14 6 -0.000000557 -0.000000232 -0.000000214 15 6 -0.000000800 -0.000000197 -0.000000056 16 6 -0.000001024 -0.000000331 0.000000326 17 6 -0.000001233 -0.000000337 0.000000466 18 6 -0.000001286 -0.000000344 0.000000321 19 6 -0.000000998 -0.000000264 -0.000000001 20 6 -0.000000733 -0.000000326 -0.000000134 21 6 -0.000000109 -0.000000014 -0.000000068 22 6 0.000000173 0.000000008 -0.000000032 23 6 0.000000640 0.000000205 0.000000309 24 6 0.000000848 0.000000293 0.000000119 25 6 0.000001134 0.000000364 0.000000255 26 6 0.000001405 0.000000478 0.000000459 27 6 0.000001792 0.000000564 0.000000437 28 6 0.000001876 0.000000627 0.000000428 29 6 0.000001648 0.000000497 0.000000239 30 6 0.000001264 0.000000444 0.000000223 31 6 0.000002288 0.000000726 0.000000443 32 1 -0.000001799 -0.000000627 -0.000000903 33 1 -0.000001018 -0.000000369 -0.000000546 34 1 -0.000001056 -0.000000284 0.000000377 35 1 -0.000001385 -0.000000376 0.000000487 36 1 -0.000000053 -0.000000052 -0.000000225 37 1 0.000000771 0.000000293 0.000000382 38 1 0.000001343 0.000000479 0.000000479 39 1 0.000002002 0.000000665 0.000000568 40 1 0.000001703 0.000000544 0.000000203 41 1 0.000001056 0.000000322 0.000000105 42 1 -0.000000546 -0.000000235 -0.000000788 43 1 -0.000000407 -0.000000198 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002567 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000025 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= 2.73D-12 DEPred=-8.71D-12 R=-3.13D-01 Trust test=-3.13D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.14930652D-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: 0.41438 0.58562 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 0.00000 2.54564 R4 2.59601 0.00000 -0.00000 0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.65761 -0.00000 -0.00000 0.00000 -0.00000 2.65761 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 -0.00000 0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 -0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 -0.00000 0.00000 2.54312 R12 2.72194 -0.00000 -0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 -0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 -0.00000 0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 -0.00000 -0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 -0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 0.00000 2.95093 R22 2.79261 0.00000 -0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 -0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 -0.00000 0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 -0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 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1.78742 A4 1.78573 -0.00000 -0.00000 0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 -0.00000 0.00000 1.91618 A6 2.11307 -0.00000 -0.00000 0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 -0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 -0.00000 0.00000 1.95705 A9 2.01031 0.00000 0.00000 -0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 0.00000 2.15149 A11 2.12136 -0.00000 -0.00000 0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 -0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 -0.00000 0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 0.00000 2.14113 A15 1.95345 -0.00000 -0.00000 0.00000 -0.00000 1.95345 A16 1.87898 0.00000 -0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 -0.00000 0.00000 -0.00000 1.92257 A19 1.88522 0.00000 -0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 -0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 -0.00000 0.00000 1.83688 A22 1.95707 -0.00000 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0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.141509D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200606 5.357296 7.722658 2 9 0 -0.349917 7.417950 1.469610 3 9 0 2.952301 10.149495 4.814115 4 8 0 2.729742 5.925648 5.047759 5 1 0 1.785131 5.732435 4.980047 6 7 0 5.158138 6.088281 1.631981 7 7 0 4.906018 8.150115 2.525588 8 7 0 4.745843 7.199221 3.471111 9 7 0 1.882675 7.727844 8.746253 10 7 0 -0.105231 9.146649 15.942548 11 6 0 5.151700 7.433664 1.444591 12 6 0 4.894490 5.980069 2.920977 13 6 0 4.414073 7.549001 4.828426 14 6 0 2.914219 7.317102 5.135081 15 6 0 2.014236 8.094530 4.123090 16 6 0 1.193725 7.391112 3.236051 17 6 0 0.433832 8.105581 2.322584 18 6 0 0.417229 9.501104 2.306407 19 6 0 1.256598 10.199062 3.160035 20 6 0 2.045121 9.486322 4.023920 21 6 0 2.562532 7.842268 6.470885 22 6 0 2.206053 7.121808 7.593365 23 6 0 1.769414 5.504773 9.340495 24 6 0 1.643082 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070103 6.427766 12.128686 27 6 0 0.716148 6.893109 13.384919 28 6 0 0.558537 8.268833 13.596118 29 6 0 0.758855 9.171484 12.542726 30 6 0 1.112059 8.695795 11.291387 31 6 0 0.192530 8.752923 14.890560 32 1 0 5.339634 7.900383 0.486929 33 1 0 4.803692 5.067492 3.491976 34 1 0 1.168352 6.308364 3.198594 35 1 0 -0.298580 9.996205 1.649607 36 1 0 2.576518 8.920320 6.595971 37 1 0 1.619100 4.621715 9.947163 38 1 0 1.191610 5.359519 11.987062 39 1 0 0.562556 6.197425 14.202336 40 1 0 0.636449 10.235970 12.710063 41 1 0 1.268402 9.385568 10.469749 42 1 0 4.668004 8.597186 4.970536 43 1 0 4.998704 6.932085 5.515106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060600 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441009 4.571678 0.966543 0.000000 6 N 6.810116 5.668603 5.611164 4.194175 4.765853 7 N 6.490656 5.410731 3.612740 4.005719 4.648600 8 N 5.286451 5.479108 3.704669 2.858754 3.632378 9 N 2.601601 7.617745 4.740274 4.200511 4.263272 10 N 9.340379 14.577867 11.584309 11.709327 11.636440 11 C 7.241158 5.501696 4.854564 4.595956 5.169856 12 C 5.540847 5.628301 4.973950 3.035177 3.737540 13 C 4.252009 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617725 2.362279 2.463943 2.523165 16 C 5.027907 2.346032 3.632018 2.790917 2.478405 17 C 6.311525 1.347095 4.089987 4.177306 3.810504 18 C 7.048926 2.372398 3.624307 5.064249 4.818960 19 C 6.719477 3.629464 2.369356 4.898543 4.852067 20 C 5.545601 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803030 2.867072 2.393048 2.697841 22 C 1.769251 6.642368 4.177081 2.860971 2.989476 23 C 1.680796 8.372732 6.592479 4.418930 4.366415 24 C 2.560246 8.511944 6.059133 4.890757 4.877706 25 C 3.989369 9.735121 7.067090 6.350120 6.313191 26 C 4.673011 10.798742 8.420029 7.290133 7.217880 27 C 6.051739 11.974412 9.437325 8.631267 8.551711 28 C 6.758031 12.190221 9.294653 9.125738 9.065017 29 C 6.313457 11.265796 8.093154 8.402046 8.371046 30 C 5.006630 10.011871 6.888744 7.019509 7.004823 31 C 8.181777 13.498085 10.540469 10.550434 10.482271 32 H 8.287132 5.793909 5.429770 5.613581 6.125569 33 H 4.975812 6.014507 5.567985 2.730963 3.430483 34 H 4.736795 2.554546 4.532843 2.450270 1.971214 35 H 8.040358 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091035 2.197065 3.374685 3.660617 37 H 2.414053 9.141382 7.660414 5.190175 5.092495 38 H 4.382148 10.827291 8.803128 7.130236 7.041988 39 H 6.736116 12.823595 10.462715 9.411526 9.314586 40 H 7.149983 11.630217 8.229012 9.037237 9.019670 41 H 4.964121 9.353768 5.950235 6.595797 6.614319 42 H 4.915192 6.231100 2.319001 3.301506 4.064215 43 H 3.896485 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025305 0.000000 10 N 15.551495 14.356897 13.522652 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786721 14.303347 13 C 3.592297 2.430310 1.440389 4.667905 12.103731 14 C 4.337844 3.386831 2.477406 3.778009 11.369505 15 C 4.484951 3.304165 2.947598 4.639549 12.053990 16 C 4.470680 3.855122 3.565055 5.563305 12.892798 17 C 5.183194 4.477012 4.553465 6.595859 13.670326 18 C 5.880342 4.692807 5.039058 6.838392 13.650749 19 C 5.869879 4.233081 4.612011 6.140418 12.897860 20 C 5.192199 3.495022 3.581945 5.041733 12.115820 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732094 5.833489 4.842469 1.342015 8.896677 23 C 8.440683 7.954815 6.795583 2.303909 7.769469 24 C 8.856841 8.010770 6.990410 1.335829 6.853888 25 C 10.279968 9.321068 8.355243 2.435634 5.383617 26 C 11.269788 10.483331 9.437151 3.713668 4.829004 27 C 12.590099 11.707269 10.705874 4.855388 3.506361 28 C 13.001990 11.894172 11.008786 5.056402 2.591694 29 C 12.161587 10.889683 10.103469 4.214294 3.507998 30 C 10.792313 9.567190 8.752191 2.829927 4.828908 31 C 14.406510 13.246618 12.391548 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573982 13.991203 34 H 4.291982 4.220797 3.696800 5.770763 13.118164 35 H 6.711777 5.591354 6.048736 7.763100 14.319472 36 H 6.271077 4.752663 4.175273 2.554825 9.726330 37 H 9.155210 8.850605 7.639326 3.340612 7.706684 38 H 11.112702 10.540576 9.409489 4.073006 5.627612 39 H 13.384510 12.610515 11.561257 5.818396 3.488867 40 H 12.663843 11.238485 10.557803 4.853407 3.490797 41 H 10.203348 8.824301 8.115026 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771776 11.977926 43 H 3.976944 3.229458 2.076828 4.558857 11.818883 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344733 3.973156 3.596001 2.563570 1.398167 17 C 4.845680 4.977282 4.736173 3.831991 2.395750 18 C 5.237580 5.728983 5.113320 4.359612 2.798074 19 C 5.075627 5.575957 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492365 1.477787 2.424131 22 C 6.825065 5.510215 3.564090 2.565697 3.609127 23 C 8.803737 7.155572 5.615324 4.720236 5.829932 24 C 9.012398 7.591635 5.669797 4.785901 5.750681 25 C 10.377492 9.017230 6.990699 6.156732 7.027686 26 C 11.481339 9.980394 8.107596 7.287125 8.231590 27 C 12.749029 11.304258 9.344433 8.548164 9.429206 28 C 13.017460 11.747236 9.604986 8.834262 9.585808 29 C 12.061745 10.948363 8.689275 7.934578 8.580565 30 C 10.717792 9.578398 7.347674 6.561149 7.249823 31 C 14.391939 13.155533 10.978042 10.229298 10.940316 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495540 3.750860 3.837999 2.795637 2.181880 35 H 6.026126 6.686831 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627047 7.870234 6.525515 5.665560 6.792378 38 H 11.451117 9.812761 8.150103 7.331381 8.366544 39 H 13.614278 12.086436 10.224047 9.433933 10.358455 40 H 12.455973 11.492163 9.143875 8.431392 8.956572 41 H 10.017156 9.040459 6.715114 5.953650 6.519443 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670021 4.969602 4.268685 2.993037 22 C 4.481463 5.647097 6.067361 5.479542 4.284597 23 C 6.415132 7.602569 8.202284 7.778009 6.647911 24 C 6.527365 7.605178 7.972875 7.379807 6.293847 25 C 7.833038 8.820719 9.069371 8.415774 7.410310 26 C 8.945517 9.968928 10.312557 9.731093 8.717377 27 C 10.172296 11.132163 11.385273 10.759632 9.804042 28 C 10.416566 11.275406 11.357643 10.636020 9.763155 29 C 9.485412 10.280714 10.247321 9.451908 8.621118 30 C 8.160717 9.013755 9.047717 8.270405 7.369642 31 C 11.776438 12.586949 12.608378 11.867131 11.047798 32 H 5.000559 5.242006 5.486608 5.394497 5.087172 33 H 4.300763 5.449141 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686669 37 H 7.272518 8.466190 9.145167 8.792230 7.676633 38 H 8.983739 10.075575 10.557816 10.066867 9.009474 39 H 11.049102 12.032710 12.347005 11.765509 10.798842 40 H 9.907607 10.605627 10.431882 9.570214 8.831501 41 H 7.503986 8.289220 8.208410 7.354851 6.493240 42 H 4.066160 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221567 32 H 6.597227 7.805571 9.842309 10.005824 11.351614 33 H 4.647157 5.271559 6.603274 7.213127 8.658097 34 H 3.873563 4.588303 6.223342 6.566676 7.935355 35 H 6.005841 7.061417 9.143266 8.881443 9.916284 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202554 4.841418 2.712798 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477439 3.778543 4.072690 2.667574 2.149547 42 H 2.693317 3.888081 6.087806 5.899804 7.096050 43 H 2.770718 3.486267 5.205683 5.384643 6.699867 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487114 13.738609 13.958707 12.959224 11.629333 33 H 9.506986 10.858693 11.417688 10.729377 9.360745 34 H 8.931431 10.213111 10.598293 9.781511 8.437790 35 H 11.154288 12.180986 12.101140 10.975353 9.830814 36 H 6.252443 7.325324 7.314283 6.223413 4.923615 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300023 9.451079 9.560136 8.541038 7.253112 43 H 7.708936 8.959674 9.316906 8.507565 7.182069 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836391 4.164470 0.000000 34 H 11.984581 5.223719 3.852471 0.000000 35 H 13.308260 6.126479 7.329373 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821532 37 H 6.598421 10.681201 7.211780 6.970734 10.070356 38 H 4.576424 12.486599 9.235740 8.839571 11.427270 39 H 2.672291 14.623027 11.574791 11.020963 13.143184 40 H 2.674147 13.303380 11.360114 10.304225 11.102498 41 H 4.593617 10.882895 8.934952 7.896131 8.979043 42 H 10.883979 4.586868 3.829267 4.541590 6.136186 43 H 10.691768 5.131900 2.758222 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607657 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548047 6.333962 4.960918 4.306063 0.000000 41 H 4.115067 4.805245 4.303163 4.959302 2.478216 42 H 2.668477 7.061656 8.473455 10.384588 8.879151 43 H 3.314865 6.033462 7.671580 9.781978 9.039487 41 42 43 41 H 0.000000 42 H 6.513078 0.000000 43 H 6.669574 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474193524 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000040 -0.000022 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 941 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3182 1089. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000172 0.000000065 0.000000172 2 9 -0.000001530 -0.000000401 0.000000720 3 9 -0.000000536 -0.000000212 -0.000000452 4 8 -0.000000566 -0.000000176 -0.000000018 5 1 -0.000000586 -0.000000153 0.000000266 6 7 -0.000001519 -0.000000541 -0.000000700 7 7 -0.000001214 -0.000000435 -0.000000824 8 7 -0.000000973 -0.000000374 -0.000000695 9 7 0.000000519 0.000000160 0.000000075 10 7 0.000002574 0.000000832 0.000000503 11 6 -0.000001538 -0.000000532 -0.000000822 12 6 -0.000001161 -0.000000417 -0.000000628 13 6 -0.000000587 -0.000000234 -0.000000620 14 6 -0.000000501 -0.000000182 -0.000000183 15 6 -0.000000768 -0.000000216 -0.000000002 16 6 -0.000001042 -0.000000293 0.000000282 17 6 -0.000001275 -0.000000360 0.000000440 18 6 -0.000001241 -0.000000344 0.000000325 19 6 -0.000000970 -0.000000316 0.000000048 20 6 -0.000000752 -0.000000222 -0.000000126 21 6 -0.000000116 -0.000000045 -0.000000134 22 6 0.000000181 0.000000062 0.000000022 23 6 0.000000624 0.000000224 0.000000299 24 6 0.000000769 0.000000258 0.000000215 25 6 0.000001160 0.000000375 0.000000274 26 6 0.000001441 0.000000480 0.000000395 27 6 0.000001807 0.000000574 0.000000460 28 6 0.000001896 0.000000617 0.000000376 29 6 0.000001617 0.000000527 0.000000244 30 6 0.000001252 0.000000394 0.000000200 31 6 0.000002260 0.000000744 0.000000480 32 1 -0.000001793 -0.000000631 -0.000000919 33 1 -0.000001023 -0.000000355 -0.000000528 34 1 -0.000001073 -0.000000295 0.000000389 35 1 -0.000001418 -0.000000386 0.000000480 36 1 -0.000000054 -0.000000037 -0.000000230 37 1 0.000000776 0.000000274 0.000000406 38 1 0.000001370 0.000000463 0.000000466 39 1 0.000002013 0.000000665 0.000000575 40 1 0.000001690 0.000000536 0.000000203 41 1 0.000001040 0.000000328 0.000000097 42 1 -0.000000518 -0.000000229 -0.000000790 43 1 -0.000000409 -0.000000191 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002574 RMS 0.000000790 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 0.000000007 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 DE= 1.14D-11 DEPred=-1.14D-11 R=-9.96D-01 Trust test=-9.96D-01 RLast= 8.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.17218863D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 -0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 -0.00000 0.00000 -0.00000 -0.00000 2.25318 A8 1.95705 0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 -0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 -0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 -0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 -0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 -0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06901 -0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 -0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 -0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 -0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00000 -0.00000 3.13751 D5 -2.86446 0.00000 0.00000 -0.00000 -0.00000 -2.86446 D6 -0.76025 -0.00000 0.00000 -0.00000 -0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08437 -0.00000 0.00000 -0.00000 -0.00000 0.08437 D66 -3.00578 -0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 -0.00000 0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 0.00000 0.00000 -0.00000 -0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00000 -0.00000 0.08269 D72 -3.11815 0.00000 0.00000 -0.00000 -0.00000 -3.11816 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 -0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13212 0.00000 0.00000 0.00000 0.00000 -3.13212 D78 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D79 -3.09282 0.00000 0.00000 0.00003 0.00003 -3.09279 D80 0.04958 0.00000 0.00000 0.00003 0.00003 0.04962 D81 0.05905 0.00000 0.00000 0.00004 0.00004 0.05908 D82 -3.08173 0.00000 0.00000 0.00003 0.00003 -3.08170 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.953976D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200592 5.357297 7.722654 2 9 0 -0.349909 7.417967 1.469597 3 9 0 2.952307 10.149496 4.814118 4 8 0 2.729730 5.925649 5.047757 5 1 0 1.785118 5.732440 4.980043 6 7 0 5.158138 6.088271 1.631987 7 7 0 4.906023 8.150106 2.525593 8 7 0 4.745842 7.199212 3.471116 9 7 0 1.882671 7.727845 8.746253 10 7 0 -0.105221 9.146644 15.942553 11 6 0 5.151705 7.433653 1.444597 12 6 0 4.894485 5.980060 2.920983 13 6 0 4.414069 7.548995 4.828429 14 6 0 2.914213 7.317103 5.135080 15 6 0 2.014236 8.094535 4.123087 16 6 0 1.193727 7.391121 3.236045 17 6 0 0.433840 8.105594 2.322576 18 6 0 0.417242 9.501117 2.306399 19 6 0 1.256610 10.199070 3.160031 20 6 0 2.045127 9.486327 4.023918 21 6 0 2.562526 7.842269 6.470884 22 6 0 2.206044 7.121809 7.593364 23 6 0 1.769403 5.504774 9.340493 24 6 0 1.643077 6.851461 9.725530 25 6 0 1.270718 7.321067 11.068398 26 6 0 1.070141 6.427767 12.128695 27 6 0 0.716190 6.893109 13.384930 28 6 0 0.558542 8.268831 13.596121 29 6 0 0.758820 9.171480 12.542720 30 6 0 1.112022 8.695792 11.291380 31 6 0 0.192537 8.752919 14.890565 32 1 0 5.339643 7.900371 0.486935 33 1 0 4.803682 5.067484 3.491982 34 1 0 1.168350 6.308373 3.198586 35 1 0 -0.298564 9.996221 1.649598 36 1 0 2.576514 8.920321 6.595971 37 1 0 1.619085 4.621717 9.947160 38 1 0 1.191680 5.359523 11.987077 39 1 0 0.562629 6.197427 14.202353 40 1 0 0.636386 10.235963 12.710051 41 1 0 1.268334 9.385564 10.469735 42 1 0 4.668004 8.597179 4.970540 43 1 0 4.998695 6.932077 5.515111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060605 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799155 4.441010 4.571678 0.966543 0.000000 6 N 6.810112 5.668601 5.611167 4.194175 4.765853 7 N 6.490654 5.410727 3.612743 4.005718 4.648600 8 N 5.286447 5.479106 3.704672 2.858753 3.632377 9 N 2.601601 7.617752 4.740274 4.200511 4.263273 10 N 9.340378 14.577882 11.584311 11.709327 11.636443 11 C 7.241155 5.501692 4.854568 4.595955 5.169856 12 C 5.540843 5.628300 4.973953 3.035176 3.737540 13 C 4.252007 5.830472 2.983213 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525935 3.617725 2.362279 2.463943 2.523165 16 C 5.027911 2.346032 3.632018 2.790917 2.478406 17 C 6.311529 1.347095 4.089987 4.177306 3.810505 18 C 7.048929 2.372398 3.624307 5.064249 4.818960 19 C 6.719479 3.629464 2.369356 4.898543 4.852067 20 C 5.545602 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803032 2.867071 2.393048 2.697841 22 C 1.769251 6.642373 4.177080 2.860971 2.989477 23 C 1.680796 8.372741 6.592478 4.418930 4.366418 24 C 2.560246 8.511954 6.059133 4.890757 4.877708 25 C 3.989368 9.735132 7.067090 6.350120 6.313194 26 C 4.673010 10.798769 8.420027 7.290133 7.217888 27 C 6.051738 11.974439 9.437324 8.631267 8.551718 28 C 6.758030 12.190235 9.294654 9.125737 9.065019 29 C 6.313456 11.265795 8.093157 8.402046 8.371044 30 C 5.006630 10.011868 6.888747 7.019509 7.004819 31 C 8.181777 13.498100 10.540471 10.550434 10.482273 32 H 8.287129 5.793905 5.429775 5.613580 6.125569 33 H 4.975807 6.014508 5.567987 2.730963 3.430484 34 H 4.736799 2.554547 4.532843 2.450269 1.971216 35 H 8.040362 2.585040 4.539365 6.106358 5.797709 36 H 3.755778 6.091036 2.197064 3.374685 3.660617 37 H 2.414053 9.141390 7.660414 5.190175 5.092497 38 H 4.382147 10.827330 8.803124 7.130235 7.042000 39 H 6.736115 12.823631 10.462713 9.411526 9.314596 40 H 7.149983 11.630206 8.229018 9.037237 9.019664 41 H 4.964120 9.353749 5.950240 6.595796 6.614310 42 H 4.915189 6.231098 2.319002 3.301506 4.064215 43 H 3.896480 6.723826 3.876968 2.525771 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001854 6.929327 6.025303 0.000000 10 N 15.551492 14.356897 13.522649 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005455 15.516454 12 C 1.320126 2.205802 1.345761 6.786719 14.303342 13 C 3.592297 2.430310 1.440389 4.667902 12.103727 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484952 3.304165 2.947598 4.639552 12.053996 16 C 4.470679 3.855119 3.565054 5.563311 12.892808 17 C 5.183194 4.477010 4.553464 6.595865 13.670339 18 C 5.880344 4.692806 5.039058 6.838398 13.650762 19 C 5.869882 4.233082 4.612013 6.140422 12.897870 20 C 5.192202 3.495024 3.581947 5.041735 12.115826 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732093 5.833488 4.842467 1.342015 8.896678 23 C 8.440679 7.954812 6.795579 2.303909 7.769468 24 C 8.856837 8.010768 6.990407 1.335829 6.853888 25 C 10.279965 9.321066 8.355240 2.435634 5.383617 26 C 11.269777 10.483321 9.437139 3.713667 4.829004 27 C 12.590089 11.707260 10.705863 4.855387 3.506361 28 C 13.001986 11.894170 11.008783 5.056402 2.591694 29 C 12.161590 10.889689 10.103474 4.214295 3.507998 30 C 10.792317 9.567197 8.752196 2.829928 4.828908 31 C 14.406506 13.246617 12.391545 6.454448 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573978 13.991197 34 H 4.291979 4.220793 3.696798 5.770768 13.118173 35 H 6.711779 5.591353 6.048736 7.763107 14.319488 36 H 6.271078 4.752664 4.175274 2.554825 9.726332 37 H 9.155205 8.850602 7.639322 3.340612 7.706681 38 H 11.112685 10.540559 9.409470 4.073004 5.627613 39 H 13.384496 12.610502 11.561241 5.818395 3.488867 40 H 12.663851 11.238496 10.557813 4.853409 3.490797 41 H 10.203358 8.824315 8.115039 2.468974 5.647608 42 H 4.204853 2.496857 2.051497 4.771774 11.977924 43 H 3.976944 3.229458 2.076828 4.558852 11.818875 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177892 3.769866 2.560141 1.561567 0.000000 16 C 4.344731 3.973156 3.596000 2.563569 1.398167 17 C 4.845679 4.977283 4.736173 3.831991 2.395750 18 C 5.237581 5.728984 5.113320 4.359612 2.798074 19 C 5.075629 5.575960 4.447021 3.867067 2.435270 20 C 4.529591 4.650722 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825064 5.510213 3.564088 2.565697 3.609129 23 C 8.803733 7.155567 5.615320 4.720235 5.829935 24 C 9.012396 7.591631 5.669793 4.785900 5.750684 25 C 10.377489 9.017226 6.990695 6.156732 7.027690 26 C 11.481330 9.980381 8.107582 7.287123 8.231598 27 C 12.749021 11.304247 9.344421 8.548163 9.429215 28 C 13.017458 11.747232 9.604982 8.834262 9.585813 29 C 12.061750 10.948366 8.689280 7.934580 8.580566 30 C 10.717797 9.578402 7.347680 6.561151 7.249823 31 C 14.391937 13.155529 10.978039 10.229299 10.940322 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845309 3.366103 4.164413 34 H 4.495536 3.750858 3.837998 2.795637 2.181880 35 H 6.026127 6.686832 6.188925 5.445016 3.883761 36 H 5.947978 5.246299 2.895055 2.195119 2.667065 37 H 9.627044 7.870229 6.525511 5.665560 6.792381 38 H 11.451101 9.812742 8.150081 7.331378 8.366555 39 H 13.614266 12.086420 10.224030 9.433931 10.358465 40 H 12.455983 11.492170 9.143886 8.431395 8.956570 41 H 10.017167 9.040469 6.715130 5.953653 6.519438 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541374 4.670022 4.969603 4.268686 2.993037 22 C 4.481467 5.647101 6.067364 5.479544 4.284598 23 C 6.415138 7.602576 8.202290 7.778013 6.647914 24 C 6.527371 7.605185 7.972882 7.379812 6.293850 25 C 7.833045 8.820729 9.069380 8.415781 7.410314 26 C 8.945533 9.968950 10.312577 9.731106 8.717385 27 C 10.172312 11.132184 11.385294 10.759646 9.804050 28 C 10.416575 11.275417 11.357655 10.636028 9.763161 29 C 9.485412 10.280714 10.247322 9.451909 8.621119 30 C 8.160716 9.013752 9.047715 8.270404 7.369643 31 C 11.776448 12.586962 12.608390 11.867140 11.047804 32 H 5.000556 5.242004 5.486609 5.394500 5.087175 33 H 4.300764 5.449142 6.348509 6.247007 5.236292 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942038 4.849406 4.837376 3.896541 2.686669 37 H 7.272524 8.466197 9.145173 8.792234 7.676636 38 H 8.983761 10.075605 10.557844 10.066885 9.009483 39 H 11.049123 12.032739 12.347033 11.765527 10.798852 40 H 9.907601 10.605619 10.431874 9.570210 8.831501 41 H 7.503975 8.289204 8.208396 7.354842 6.493236 42 H 4.066159 5.018119 5.097423 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019872 4.726648 3.019099 2.506586 1.400873 27 C 7.218995 5.984497 4.403885 3.775190 2.420118 28 C 7.413968 6.329536 5.216950 4.262233 2.791923 29 C 6.472044 5.549030 4.971948 3.755124 2.420680 30 C 5.105845 4.165289 3.797461 2.476987 1.401704 31 C 8.794154 7.743634 6.621197 5.691853 4.221567 32 H 6.597227 7.805571 9.842306 10.005822 11.351613 33 H 4.647157 5.271556 6.603268 7.213122 8.658091 34 H 3.873564 4.588307 6.223348 6.566682 7.935362 35 H 6.005843 7.061421 9.143274 8.881451 9.916294 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202550 4.841416 2.712798 2.746676 2.167458 39 H 8.153570 6.872703 5.057051 4.651567 3.403768 40 H 6.954639 6.192114 5.917922 4.623381 3.405000 41 H 4.477444 3.778545 4.072688 2.667574 2.149547 42 H 2.693317 3.888080 6.087803 5.899801 7.096047 43 H 2.770717 3.486263 5.205677 5.384636 6.699860 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487105 13.738602 13.958706 12.959229 11.629339 33 H 9.506972 10.858679 11.417682 10.729378 9.360747 34 H 8.931447 10.213127 10.598302 9.781510 8.437788 35 H 11.154313 12.181012 12.101154 10.975353 9.830811 36 H 6.252441 7.325323 7.314284 6.223417 4.923619 37 H 2.884832 4.218140 5.266983 5.308233 4.319969 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300009 9.451066 9.560133 8.541045 7.253121 43 H 7.708915 8.959655 9.316899 8.507570 7.182076 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836385 4.164470 0.000000 34 H 11.984589 5.223715 3.852470 0.000000 35 H 13.308275 6.126479 7.329375 4.260448 0.000000 36 H 8.632013 6.781999 5.425806 4.510812 5.821533 37 H 6.598418 10.681198 7.211774 6.970741 10.070363 38 H 4.576424 12.486584 9.235718 8.839595 11.427304 39 H 2.672291 14.623016 11.574772 11.020985 13.143217 40 H 2.674147 13.303391 11.360120 10.304219 11.102488 41 H 4.593617 10.882907 8.934961 7.896120 8.979025 42 H 10.883977 4.586868 3.829267 4.541589 6.136185 43 H 10.691761 5.131900 2.758222 4.519606 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607652 2.210949 0.000000 39 H 8.326280 4.658931 2.450559 0.000000 40 H 6.548053 6.333959 4.960918 4.306063 0.000000 41 H 4.115074 4.805242 4.303163 4.959302 2.478216 42 H 2.668478 7.061654 8.473431 10.384570 8.879167 43 H 3.314865 6.033456 7.671547 9.781952 9.039501 41 42 43 41 H 0.000000 42 H 6.513098 0.000000 43 H 6.669594 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167524 0.0585082 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473059225 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000032 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3396 2693. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2506 1725. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000179 0.000000071 0.000000174 2 9 -0.000001540 -0.000000404 0.000000723 3 9 -0.000000517 -0.000000181 -0.000000426 4 8 -0.000000559 -0.000000153 -0.000000010 5 1 -0.000000605 -0.000000165 0.000000273 6 7 -0.000001519 -0.000000515 -0.000000714 7 7 -0.000001213 -0.000000439 -0.000000788 8 7 -0.000000985 -0.000000321 -0.000000690 9 7 0.000000504 0.000000161 0.000000098 10 7 0.000002572 0.000000829 0.000000492 11 6 -0.000001543 -0.000000595 -0.000000814 12 6 -0.000001154 -0.000000409 -0.000000649 13 6 -0.000000547 -0.000000230 -0.000000649 14 6 -0.000000531 -0.000000190 -0.000000210 15 6 -0.000000785 -0.000000232 -0.000000027 16 6 -0.000001026 -0.000000308 0.000000313 17 6 -0.000001249 -0.000000331 0.000000452 18 6 -0.000001263 -0.000000347 0.000000327 19 6 -0.000001004 -0.000000280 0.000000002 20 6 -0.000000751 -0.000000290 -0.000000133 21 6 -0.000000111 -0.000000030 -0.000000101 22 6 0.000000176 0.000000030 0.000000007 23 6 0.000000635 0.000000208 0.000000294 24 6 0.000000803 0.000000270 0.000000161 25 6 0.000001150 0.000000374 0.000000266 26 6 0.000001418 0.000000477 0.000000435 27 6 0.000001791 0.000000580 0.000000455 28 6 0.000001885 0.000000615 0.000000412 29 6 0.000001636 0.000000508 0.000000251 30 6 0.000001263 0.000000425 0.000000210 31 6 0.000002278 0.000000731 0.000000450 32 1 -0.000001797 -0.000000630 -0.000000910 33 1 -0.000001020 -0.000000369 -0.000000532 34 1 -0.000001065 -0.000000285 0.000000383 35 1 -0.000001396 -0.000000384 0.000000490 36 1 -0.000000054 -0.000000044 -0.000000227 37 1 0.000000775 0.000000281 0.000000397 38 1 0.000001353 0.000000466 0.000000471 39 1 0.000002005 0.000000667 0.000000565 40 1 0.000001700 0.000000541 0.000000203 41 1 0.000001051 0.000000325 0.000000103 42 1 -0.000000532 -0.000000233 -0.000000787 43 1 -0.000000407 -0.000000195 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002572 RMS 0.000000790 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 0.000000014 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= -2.64D-11 DEPred=-1.95D-12 R= 1.35D+01 Trust test= 1.35D+01 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-4.15251298D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609782D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 -0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 0.00000 0.00000 -0.00000 -0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 -0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 -0.00000 0.00000 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-0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.781798D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200619 5.357295 7.722661 2 9 0 -0.349922 7.417936 1.469618 3 9 0 2.952294 10.149495 4.814114 4 8 0 2.729750 5.925647 5.047761 5 1 0 1.785140 5.732430 4.980052 6 7 0 5.158138 6.088291 1.631976 7 7 0 4.906014 8.150123 2.525586 8 7 0 4.745844 7.199228 3.471108 9 7 0 1.882679 7.727843 8.746254 10 7 0 -0.105239 9.146653 15.942544 11 6 0 5.151695 7.433673 1.444588 12 6 0 4.894493 5.980077 2.920973 13 6 0 4.414075 7.549006 4.828424 14 6 0 2.914222 7.317102 5.135082 15 6 0 2.014235 8.094527 4.123091 16 6 0 1.193724 7.391104 3.236056 17 6 0 0.433828 8.105571 2.322590 18 6 0 0.417221 9.501093 2.306410 19 6 0 1.256589 10.199054 3.160035 20 6 0 2.045115 9.486318 4.023920 21 6 0 2.562536 7.842267 6.470886 22 6 0 2.206059 7.121807 7.593367 23 6 0 1.769424 5.504772 9.340498 24 6 0 1.643087 6.851459 9.725532 25 6 0 1.270722 7.321067 11.068398 26 6 0 1.070070 6.427764 12.128679 27 6 0 0.716113 6.893108 13.384911 28 6 0 0.558534 8.268835 13.596116 29 6 0 0.758885 9.171487 12.542732 30 6 0 1.112091 8.695797 11.291394 31 6 0 0.192524 8.752926 14.890557 32 1 0 5.339626 7.900394 0.486925 33 1 0 4.803698 5.067499 3.491971 34 1 0 1.168355 6.308357 3.198600 35 1 0 -0.298591 9.996191 1.649611 36 1 0 2.576518 8.920319 6.595972 37 1 0 1.619116 4.621714 9.947166 38 1 0 1.191551 5.359515 11.987049 39 1 0 0.562495 6.197424 14.202321 40 1 0 0.636504 10.235975 12.710074 41 1 0 1.268460 9.385571 10.469761 42 1 0 4.668002 8.597192 4.970534 43 1 0 4.998709 6.932092 5.515102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060598 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951203 4.236155 0.000000 5 H 2.799152 4.441009 4.571679 0.966543 0.000000 6 N 6.810119 5.668601 5.611161 4.194176 4.765855 7 N 6.490658 5.410733 3.612737 4.005720 4.648602 8 N 5.286452 5.479108 3.704667 2.858755 3.632379 9 N 2.601601 7.617741 4.740275 4.200511 4.263269 10 N 9.340380 14.577857 11.584307 11.709327 11.636438 11 C 7.241160 5.501697 4.854560 4.595957 5.169858 12 C 5.540850 5.628299 4.973948 3.035177 3.737541 13 C 4.252011 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617724 2.362279 2.463943 2.523166 16 C 5.027906 2.346032 3.632018 2.790917 2.478405 17 C 6.311524 1.347095 4.089987 4.177306 3.810505 18 C 7.048925 2.372397 3.624307 5.064249 4.818961 19 C 6.719477 3.629463 2.369356 4.898543 4.852067 20 C 5.545601 4.066800 1.373748 3.767672 3.882454 21 C 2.805888 5.803029 2.867073 2.393048 2.697841 22 C 1.769250 6.642366 4.177082 2.860971 2.989474 23 C 1.680796 8.372728 6.592480 4.418931 4.366413 24 C 2.560247 8.511939 6.059134 4.890757 4.877703 25 C 3.989369 9.735114 7.067090 6.350120 6.313189 26 C 4.673012 10.798722 8.420030 7.290134 7.217872 27 C 6.051740 11.974392 9.437326 8.631267 8.551704 28 C 6.758032 12.190213 9.294652 9.125738 9.065014 29 C 6.313457 11.265800 8.093150 8.402046 8.371048 30 C 5.006630 10.011878 6.888741 7.019509 7.004825 31 C 8.181778 13.498076 10.540468 10.550434 10.482268 32 H 8.287133 5.793911 5.429767 5.613582 6.125571 33 H 4.975815 6.014505 5.567983 2.730963 3.430483 34 H 4.736794 2.554547 4.532843 2.450269 1.971214 35 H 8.040357 2.585040 4.539365 6.106358 5.797709 36 H 3.755778 6.091035 2.197066 3.374685 3.660617 37 H 2.414053 9.141378 7.660415 5.190175 5.092492 38 H 4.382150 10.827262 8.803132 7.130237 7.041976 39 H 6.736117 12.823567 10.462717 9.411526 9.314576 40 H 7.149984 11.630229 8.229007 9.037237 9.019674 41 H 4.964121 9.353787 5.950230 6.595797 6.614326 42 H 4.915192 6.231100 2.319001 3.301506 4.064215 43 H 3.896487 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929328 6.025306 0.000000 10 N 15.551498 14.356897 13.522654 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516455 12 C 1.320126 2.205803 1.345761 6.786723 14.303350 13 C 3.592297 2.430310 1.440389 4.667906 12.103733 14 C 4.337844 3.386832 2.477406 3.778009 11.369505 15 C 4.484949 3.304165 2.947597 4.639547 12.053987 16 C 4.470679 3.855123 3.565055 5.563303 12.892792 17 C 5.183192 4.477013 4.553464 6.595856 13.670318 18 C 5.880339 4.692806 5.039056 6.838390 13.650741 19 C 5.869875 4.233078 4.612009 6.140417 12.897854 20 C 5.192196 3.495020 3.581943 5.041732 12.115816 21 C 5.764428 4.599137 3.765501 2.377520 9.926266 22 C 6.732095 5.833489 4.842470 1.342015 8.896677 23 C 8.440686 7.954817 6.795586 2.303909 7.769470 24 C 8.856843 8.010771 6.990412 1.335829 6.853889 25 C 10.279971 9.321069 8.355245 2.435633 5.383617 26 C 11.269796 10.483338 9.437160 3.713668 4.829004 27 C 12.590107 11.707275 10.705882 4.855388 3.506361 28 C 13.001992 11.894172 11.008788 5.056402 2.591694 29 C 12.161584 10.889677 10.103465 4.214293 3.507998 30 C 10.792310 9.567184 8.752185 2.829925 4.828908 31 C 14.406512 13.246618 12.391550 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955265 16.433985 33 H 2.151099 3.232173 2.132615 6.573984 13.991208 34 H 4.291983 4.220800 3.696802 5.770760 13.118158 35 H 6.711773 5.591352 6.048734 7.763098 14.319463 36 H 6.271077 4.752662 4.175273 2.554824 9.726328 37 H 9.155212 8.850606 7.639328 3.340613 7.706687 38 H 11.112717 10.540589 9.409505 4.073007 5.627612 39 H 13.384522 12.610525 11.561269 5.818396 3.488867 40 H 12.663835 11.238474 10.557793 4.853406 3.490798 41 H 10.203338 8.824288 8.115014 2.468969 5.647608 42 H 4.204853 2.496856 2.051497 4.771777 11.977927 43 H 3.976945 3.229458 2.076828 4.558860 11.818888 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769863 2.560141 1.561567 0.000000 16 C 4.344733 3.973155 3.596002 2.563570 1.398167 17 C 4.845680 4.977280 4.736174 3.831991 2.395749 18 C 5.237577 5.728980 5.113320 4.359612 2.798073 19 C 5.075623 5.575954 4.447021 3.867067 2.435270 20 C 4.529586 4.650717 3.164234 2.587571 1.395662 21 C 5.668718 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510216 3.564091 2.565697 3.609126 23 C 8.803739 7.155576 5.615326 4.720236 5.829931 24 C 9.012400 7.591638 5.669799 4.785901 5.750679 25 C 10.377493 9.017233 6.990701 6.156732 7.027683 26 C 11.481346 9.980404 8.107606 7.287127 8.231584 27 C 12.749036 11.304268 9.344442 8.548165 9.429201 28 C 13.017461 11.747240 9.604988 8.834261 9.585805 29 C 12.061740 10.948360 8.689270 7.934576 8.580565 30 C 10.717787 9.578395 7.347667 6.561147 7.249824 31 C 14.391939 13.155537 10.978044 10.229298 10.940313 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845310 3.366102 4.164410 34 H 4.495542 3.750860 3.838000 2.795637 2.181880 35 H 6.026123 6.686827 6.188925 5.445016 3.883761 36 H 5.947975 5.246298 2.895055 2.195119 2.667065 37 H 9.627049 7.870237 6.525516 5.665560 6.792377 38 H 11.451130 9.812778 8.150120 7.331385 8.366536 39 H 13.614288 12.086449 10.224060 9.433935 10.358447 40 H 12.455964 11.492155 9.143865 8.431389 8.956574 41 H 10.017145 9.040449 6.715100 5.953646 6.519448 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765267 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541372 4.670020 4.969602 4.268685 2.993037 22 C 4.481462 5.647095 6.067360 5.479541 4.284596 23 C 6.415130 7.602566 8.202282 7.778008 6.647911 24 C 6.527362 7.605174 7.972872 7.379805 6.293846 25 C 7.833033 8.820714 9.069366 8.415771 7.410308 26 C 8.945505 9.968913 10.312542 9.731083 8.717372 27 C 10.172284 11.132147 11.385258 10.759622 9.804037 28 C 10.416561 11.275399 11.357636 10.636015 9.763152 29 C 9.485413 10.280717 10.247324 9.451910 8.621117 30 C 8.160721 9.013760 9.047723 8.270409 7.369643 31 C 11.776432 12.586942 12.608370 11.867125 11.047795 32 H 5.000559 5.242005 5.486605 5.394492 5.087169 33 H 4.300761 5.449138 6.348503 6.247001 5.236288 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395629 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837376 3.896541 2.686670 37 H 7.272515 8.466187 9.145165 8.792229 7.676633 38 H 8.983721 10.075552 10.557795 10.066854 9.009468 39 H 11.049086 12.032689 12.346985 11.765496 10.798835 40 H 9.907613 10.605637 10.431891 9.570220 8.831503 41 H 7.503998 8.289235 8.208426 7.354862 6.493244 42 H 4.066161 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019100 2.506587 1.400873 27 C 7.218997 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329536 5.216952 4.262233 2.791924 29 C 6.472039 5.549029 4.971951 3.755124 2.420680 30 C 5.105840 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842311 10.005825 11.351615 33 H 4.647158 5.271561 6.603279 7.213131 8.658102 34 H 3.873562 4.588301 6.223339 6.566672 7.935350 35 H 6.005841 7.061416 9.143264 8.881439 9.916278 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202558 4.841420 2.712798 2.746678 2.167458 39 H 8.153574 6.872705 5.057052 4.651567 3.403768 40 H 6.954632 6.192111 5.917925 4.623381 3.405000 41 H 4.477435 3.778541 4.072691 2.667574 2.149547 42 H 2.693317 3.888081 6.087808 5.899806 7.096052 43 H 2.770719 3.486269 5.205687 5.384647 6.699872 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487120 13.738614 13.958706 12.959218 11.629328 33 H 9.506998 10.858704 11.417693 10.729375 9.360743 34 H 8.931418 10.213099 10.598288 9.781512 8.437793 35 H 11.154271 12.180969 12.101133 10.975358 9.830820 36 H 6.252445 7.325325 7.314282 6.223410 4.923611 37 H 2.884834 4.218144 5.266989 5.308239 4.319974 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300034 9.451088 9.560137 8.541030 7.253103 43 H 7.708952 8.959689 9.316911 8.507560 7.182061 31 32 33 34 35 31 C 0.000000 32 H 15.319402 0.000000 33 H 12.836396 4.164470 0.000000 34 H 11.984575 5.223722 3.852469 0.000000 35 H 13.308252 6.126475 7.329369 4.260449 0.000000 36 H 8.632010 6.781995 5.425806 4.510810 5.821532 37 H 6.598424 10.681203 7.211784 6.970731 10.070354 38 H 4.576424 12.486611 9.235758 8.839552 11.427245 39 H 2.672291 14.623036 11.574806 11.020946 13.143159 40 H 2.674147 13.303370 11.360109 10.304232 11.102510 41 H 4.593617 10.882884 8.934944 7.896142 8.979062 42 H 10.883980 4.586867 3.829268 4.541591 6.136186 43 H 10.691773 5.131900 2.758223 4.519607 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607661 2.210947 0.000000 39 H 8.326284 4.658933 2.450558 0.000000 40 H 6.548042 6.333965 4.960918 4.306063 0.000000 41 H 4.115061 4.805248 4.303163 4.959302 2.478216 42 H 2.668476 7.061657 8.473474 10.384603 8.879137 43 H 3.314866 6.033464 7.671607 9.781999 9.039474 41 42 43 41 H 0.000000 42 H 6.513059 0.000000 43 H 6.669556 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167521 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475167756 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000060 -0.000034 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 122. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 122. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2148 393. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000154 0.000000072 0.000000201 2 9 -0.000001515 -0.000000402 0.000000712 3 9 -0.000000513 -0.000000217 -0.000000451 4 8 -0.000000574 -0.000000212 -0.000000026 5 1 -0.000000562 -0.000000144 0.000000251 6 7 -0.000001515 -0.000000538 -0.000000732 7 7 -0.000001224 -0.000000485 -0.000000855 8 7 -0.000000951 -0.000000410 -0.000000686 9 7 0.000000549 0.000000182 -0.000000012 10 7 0.000002576 0.000000837 0.000000520 11 6 -0.000001520 -0.000000469 -0.000000852 12 6 -0.000001176 -0.000000400 -0.000000580 13 6 -0.000000649 -0.000000252 -0.000000602 14 6 -0.000000461 -0.000000112 -0.000000159 15 6 -0.000000740 -0.000000272 0.000000047 16 6 -0.000001043 -0.000000252 0.000000257 17 6 -0.000001308 -0.000000356 0.000000423 18 6 -0.000001203 -0.000000355 0.000000329 19 6 -0.000000974 -0.000000327 0.000000058 20 6 -0.000000793 -0.000000182 -0.000000131 21 6 -0.000000126 -0.000000080 -0.000000192 22 6 0.000000186 0.000000099 0.000000078 23 6 0.000000621 0.000000224 0.000000270 24 6 0.000000708 0.000000221 0.000000290 25 6 0.000001179 0.000000395 0.000000289 26 6 0.000001454 0.000000465 0.000000373 27 6 0.000001799 0.000000641 0.000000495 28 6 0.000001903 0.000000606 0.000000376 29 6 0.000001595 0.000000524 0.000000295 30 6 0.000001252 0.000000377 0.000000183 31 6 0.000002262 0.000000727 0.000000422 32 1 -0.000001788 -0.000000635 -0.000000930 33 1 -0.000001028 -0.000000354 -0.000000506 34 1 -0.000001089 -0.000000300 0.000000400 35 1 -0.000001439 -0.000000398 0.000000482 36 1 -0.000000054 -0.000000026 -0.000000233 37 1 0.000000779 0.000000257 0.000000431 38 1 0.000001388 0.000000442 0.000000447 39 1 0.000002017 0.000000666 0.000000563 40 1 0.000001691 0.000000526 0.000000197 41 1 0.000001037 0.000000332 0.000000088 42 1 -0.000000493 -0.000000227 -0.000000790 43 1 -0.000000409 -0.000000186 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002576 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000020 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= 2.46D-11 DEPred=-6.78D-12 R=-3.62D+00 Trust test=-3.62D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-6.77050995D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 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2.25318 A8 1.95706 0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 -0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 -0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 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A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00001 -0.00001 3.13751 D5 -2.86446 0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 -0.00000 0.00000 -0.00000 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1.01763 D45 0.10065 0.00000 0.00000 0.00000 0.00000 0.10065 D46 -3.03392 0.00000 0.00000 0.00000 0.00000 -3.03392 D47 -1.94677 0.00000 0.00000 0.00001 0.00001 -1.94676 D48 1.20185 0.00000 0.00000 0.00000 0.00000 1.20185 D49 2.23870 0.00000 0.00000 0.00000 0.00000 2.23870 D50 -0.89587 0.00000 0.00000 0.00000 0.00000 -0.89587 D51 -3.10981 0.00000 0.00000 -0.00000 -0.00000 -3.10981 D52 -0.02704 0.00000 0.00000 0.00000 0.00000 -0.02704 D53 -0.02174 0.00000 0.00000 -0.00000 -0.00000 -0.02174 D54 3.06102 0.00000 0.00000 0.00000 0.00000 3.06102 D55 0.05271 0.00000 0.00000 0.00000 0.00000 0.05271 D56 -3.12603 0.00000 0.00000 0.00000 0.00000 -3.12603 D57 -3.03419 0.00000 0.00000 0.00000 0.00000 -3.03418 D58 0.07026 -0.00000 0.00000 0.00000 0.00000 0.07026 D59 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D60 -0.05385 -0.00000 0.00000 -0.00000 -0.00000 -0.05385 D61 0.05274 -0.00000 0.00000 -0.00000 -0.00000 0.05274 D62 -3.13896 -0.00000 0.00000 -0.00000 -0.00000 -3.13896 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08437 -0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 -0.00000 -0.00000 3.05114 D69 3.06302 -0.00000 0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 -0.00000 -0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00000 -0.00000 0.08269 D72 -3.11815 -0.00000 0.00000 -0.00001 -0.00001 -3.11816 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13213 -0.00000 0.00000 0.00001 0.00001 -3.13212 D78 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00026 D79 -3.09285 0.00000 0.00000 0.00008 0.00008 -3.09277 D80 0.04955 0.00000 0.00000 0.00007 0.00007 0.04963 D81 0.05902 0.00000 0.00000 0.00008 0.00008 0.05910 D82 -3.08176 0.00000 0.00000 0.00008 0.00008 -3.08169 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00001 0.00001 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00001 -0.00001 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-9.447732D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200587 5.357297 7.722653 2 9 0 -0.349908 7.417972 1.469596 3 9 0 2.952310 10.149496 4.814118 4 8 0 2.729728 5.925649 5.047757 5 1 0 1.785116 5.732441 4.980041 6 7 0 5.158138 6.088267 1.631988 7 7 0 4.906024 8.150103 2.525593 8 7 0 4.745842 7.199210 3.471116 9 7 0 1.882670 7.727846 8.746253 10 7 0 -0.105218 9.146642 15.942554 11 6 0 5.151706 7.433649 1.444597 12 6 0 4.894484 5.980057 2.920984 13 6 0 4.414069 7.548993 4.828430 14 6 0 2.914212 7.317103 5.135080 15 6 0 2.014237 8.094537 4.123086 16 6 0 1.193727 7.391123 3.236044 17 6 0 0.433841 8.105598 2.322575 18 6 0 0.417244 9.501121 2.306400 19 6 0 1.256613 10.199073 3.160032 20 6 0 2.045129 9.486328 4.023919 21 6 0 2.562526 7.842269 6.470884 22 6 0 2.206042 7.121809 7.593363 23 6 0 1.769398 5.504774 9.340492 24 6 0 1.643075 6.851461 9.725530 25 6 0 1.270718 7.321068 11.068398 26 6 0 1.070153 6.427768 12.128698 27 6 0 0.716202 6.893110 13.384933 28 6 0 0.558543 8.268830 13.596122 29 6 0 0.758809 9.171479 12.542718 30 6 0 1.112010 8.695791 11.291378 31 6 0 0.192539 8.752918 14.890565 32 1 0 5.339645 7.900367 0.486935 33 1 0 4.803680 5.067481 3.491984 34 1 0 1.168349 6.308376 3.198584 35 1 0 -0.298561 9.996226 1.649598 36 1 0 2.576516 8.920321 6.595971 37 1 0 1.619078 4.621717 9.947159 38 1 0 1.191702 5.359525 11.987082 39 1 0 0.562651 6.197428 14.202359 40 1 0 0.636366 10.235962 12.710047 41 1 0 1.268313 9.385563 10.469730 42 1 0 4.668005 8.597176 4.970540 43 1 0 4.998694 6.932074 5.515112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060604 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799156 4.441009 4.571678 0.966543 0.000000 6 N 6.810112 5.668603 5.611168 4.194174 4.765852 7 N 6.490654 5.410727 3.612744 4.005717 4.648599 8 N 5.286448 5.479106 3.704673 2.858753 3.632377 9 N 2.601601 7.617753 4.740274 4.200511 4.263274 10 N 9.340377 14.577884 11.584312 11.709327 11.636444 11 C 7.241155 5.501693 4.854569 4.595955 5.169855 12 C 5.540843 5.628301 4.973954 3.035176 3.737539 13 C 4.252007 5.830472 2.983213 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525935 3.617725 2.362279 2.463943 2.523165 16 C 5.027910 2.346032 3.632017 2.790917 2.478405 17 C 6.311529 1.347095 4.089987 4.177307 3.810504 18 C 7.048928 2.372398 3.624307 5.064249 4.818960 19 C 6.719479 3.629464 2.369356 4.898543 4.852066 20 C 5.545602 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803032 2.867071 2.393048 2.697842 22 C 1.769251 6.642373 4.177080 2.860971 2.989477 23 C 1.680796 8.372741 6.592478 4.418930 4.366419 24 C 2.560246 8.511954 6.059133 4.890757 4.877709 25 C 3.989368 9.735133 7.067090 6.350120 6.313195 26 C 4.673010 10.798774 8.420026 7.290133 7.217891 27 C 6.051738 11.974444 9.437324 8.631267 8.551721 28 C 6.758030 12.190237 9.294655 9.125738 9.065021 29 C 6.313456 11.265792 8.093158 8.402046 8.371043 30 C 5.006629 10.011864 6.888748 7.019509 7.004819 31 C 8.181776 13.498102 10.540472 10.550434 10.482274 32 H 8.287129 5.793906 5.429776 5.613579 6.125568 33 H 4.975807 6.014510 5.567987 2.730963 3.430483 34 H 4.736799 2.554546 4.532843 2.450270 1.971215 35 H 8.040360 2.585040 4.539366 6.106358 5.797708 36 H 3.755778 6.091036 2.197064 3.374685 3.660617 37 H 2.414054 9.141390 7.660414 5.190175 5.092498 38 H 4.382146 10.827339 8.803122 7.130235 7.042005 39 H 6.736114 12.823640 10.462713 9.411526 9.314600 40 H 7.149983 11.630200 8.229020 9.037237 9.019663 41 H 4.964120 9.353741 5.950242 6.595797 6.614308 42 H 4.915190 6.231098 2.319003 3.301506 4.064215 43 H 3.896481 6.723826 3.876968 2.525772 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001854 6.929327 6.025303 0.000000 10 N 15.551492 14.356897 13.522649 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005455 15.516454 12 C 1.320126 2.205802 1.345761 6.786718 14.303342 13 C 3.592297 2.430310 1.440389 4.667902 12.103727 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484953 3.304165 2.947599 4.639551 12.053997 16 C 4.470681 3.855119 3.565054 5.563311 12.892809 17 C 5.183196 4.477010 4.553465 6.595865 13.670340 18 C 5.880347 4.692808 5.039059 6.838398 13.650763 19 C 5.869885 4.233084 4.612014 6.140421 12.897871 20 C 5.192204 3.495025 3.581948 5.041735 12.115827 21 C 5.764429 4.599138 3.765501 2.377520 9.926268 22 C 6.732093 5.833488 4.842467 1.342015 8.896678 23 C 8.440678 7.954812 6.795579 2.303909 7.769467 24 C 8.856837 8.010768 6.990406 1.335829 6.853888 25 C 10.279964 9.321066 8.355239 2.435634 5.383616 26 C 11.269774 10.483319 9.437136 3.713667 4.829004 27 C 12.590086 11.707258 10.705860 4.855387 3.506361 28 C 13.001985 11.894171 11.008783 5.056403 2.591694 29 C 12.161592 10.889692 10.103476 4.214296 3.507998 30 C 10.792319 9.567199 8.752198 2.829929 4.828908 31 C 14.406506 13.246617 12.391545 6.454448 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573978 13.991195 34 H 4.291980 4.220793 3.696798 5.770769 13.118174 35 H 6.711782 5.591355 6.048738 7.763106 14.319489 36 H 6.271079 4.752665 4.175274 2.554825 9.726332 37 H 9.155205 8.850602 7.639322 3.340612 7.706680 38 H 11.112680 10.540554 9.409464 4.073003 5.627613 39 H 13.384492 12.610499 11.561237 5.818395 3.488867 40 H 12.663854 11.238501 10.557817 4.853410 3.490797 41 H 10.203362 8.824320 8.115044 2.468975 5.647608 42 H 4.204853 2.496857 2.051497 4.771775 11.977924 43 H 3.976944 3.229459 2.076827 4.558852 11.818874 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465218 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177893 3.769867 2.560141 1.561567 0.000000 16 C 4.344731 3.973157 3.596000 2.563570 1.398167 17 C 4.845680 4.977284 4.736173 3.831991 2.395750 18 C 5.237583 5.728986 5.113321 4.359612 2.798074 19 C 5.075632 5.575962 4.447022 3.867067 2.435270 20 C 4.529593 4.650723 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825064 5.510213 3.564088 2.565697 3.609128 23 C 8.803733 7.155567 5.615320 4.720235 5.829934 24 C 9.012396 7.591630 5.669793 4.785900 5.750684 25 C 10.377489 9.017225 6.990695 6.156732 7.027690 26 C 11.481327 9.980378 8.107579 7.287123 8.231599 27 C 12.749019 11.304244 9.344418 8.548163 9.429216 28 C 13.017458 11.747231 9.604982 8.834262 9.585814 29 C 12.061753 10.948367 8.689282 7.934581 8.580565 30 C 10.717800 9.578404 7.347683 6.561152 7.249822 31 C 14.391937 13.155528 10.978038 10.229299 10.940322 32 H 1.081787 3.132148 4.452946 5.275242 4.931292 33 H 3.148279 1.080315 2.845309 3.366103 4.164414 34 H 4.495536 3.750859 3.837998 2.795637 2.181880 35 H 6.026130 6.686834 6.188925 5.445016 3.883761 36 H 5.947978 5.246299 2.895055 2.195119 2.667065 37 H 9.627043 7.870229 6.525512 5.665560 6.792381 38 H 11.451096 9.812736 8.150075 7.331376 8.366557 39 H 13.614262 12.086415 10.224025 9.433931 10.358468 40 H 12.455987 11.492174 9.143891 8.431397 8.956569 41 H 10.017172 9.040473 6.715135 5.953655 6.519435 42 H 3.744334 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541374 4.670022 4.969603 4.268685 2.993037 22 C 4.481467 5.647101 6.067364 5.479543 4.284598 23 C 6.415138 7.602576 8.202290 7.778012 6.647913 24 C 6.527372 7.605186 7.972882 7.379811 6.293849 25 C 7.833046 8.820729 9.069380 8.415781 7.410314 26 C 8.945536 9.968954 10.312581 9.731108 8.717386 27 C 10.172315 11.132188 11.385297 10.759648 9.804051 28 C 10.416576 11.275418 11.357655 10.636029 9.763161 29 C 9.485410 10.280711 10.247319 9.451907 8.621119 30 C 8.160713 9.013748 9.047711 8.270402 7.369642 31 C 11.776449 12.586963 12.608391 11.867141 11.047805 32 H 5.000557 5.242005 5.486611 5.394502 5.087177 33 H 4.300765 5.449144 6.348511 6.247008 5.236293 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942038 4.849406 4.837376 3.896540 2.686669 37 H 7.272523 8.466197 9.145172 8.792233 7.676635 38 H 8.983767 10.075612 10.557850 10.066889 9.009484 39 H 11.049128 12.032745 12.347039 11.765531 10.798854 40 H 9.907598 10.605614 10.431869 9.570207 8.831500 41 H 7.503970 8.289197 8.208388 7.354836 6.493233 42 H 4.066159 5.018119 5.097424 4.181101 2.926801 43 H 4.458997 5.692744 6.155121 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019871 4.726648 3.019098 2.506586 1.400873 27 C 7.218995 5.984497 4.403885 3.775190 2.420118 28 C 7.413968 6.329536 5.216949 4.262232 2.791923 29 C 6.472045 5.549031 4.971948 3.755124 2.420680 30 C 5.105846 4.165290 3.797461 2.476987 1.401704 31 C 8.794155 7.743634 6.621196 5.691852 4.221567 32 H 6.597227 7.805571 9.842306 10.005822 11.351613 33 H 4.647157 5.271556 6.603267 7.213121 8.658090 34 H 3.873564 4.588307 6.223348 6.566683 7.935363 35 H 6.005842 7.061420 9.143273 8.881450 9.916294 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943641 38 H 6.202549 4.841415 2.712797 2.746676 2.167458 39 H 8.153570 6.872702 5.057050 4.651566 3.403768 40 H 6.954640 6.192115 5.917922 4.623381 3.405000 41 H 4.477445 3.778545 4.072688 2.667574 2.149547 42 H 2.693318 3.888080 6.087803 5.899801 7.096047 43 H 2.770717 3.486263 5.205676 5.384635 6.699859 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487103 13.738600 13.958706 12.959232 11.629341 33 H 9.506968 10.858676 11.417681 10.729379 9.360748 34 H 8.931451 10.213131 10.598303 9.781509 8.437786 35 H 11.154317 12.181016 12.101155 10.975349 9.830806 36 H 6.252440 7.325323 7.314285 6.223418 4.923620 37 H 2.884831 4.218139 5.266982 5.308231 4.319968 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145392 1.084122 42 H 8.300006 9.451063 9.560133 8.541049 7.253124 43 H 7.708909 8.959651 9.316898 8.507573 7.182079 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836383 4.164470 0.000000 34 H 11.984591 5.223714 3.852472 0.000000 35 H 13.308276 6.126482 7.329377 4.260448 0.000000 36 H 8.632014 6.781999 5.425806 4.510812 5.821532 37 H 6.598417 10.681198 7.211774 6.970741 10.070362 38 H 4.576424 12.486580 9.235712 8.839601 11.427311 39 H 2.672291 14.623013 11.574767 11.020990 13.143224 40 H 2.674147 13.303395 11.360123 10.304216 11.102481 41 H 4.593617 10.882911 8.934965 7.896115 8.979016 42 H 10.883977 4.586868 3.829267 4.541589 6.136185 43 H 10.691760 5.131900 2.758221 4.519606 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607651 2.210949 0.000000 39 H 8.326279 4.658930 2.450559 0.000000 40 H 6.548055 6.333957 4.960919 4.306063 0.000000 41 H 4.115076 4.805241 4.303163 4.959302 2.478216 42 H 2.668478 7.061654 8.473425 10.384565 8.879172 43 H 3.314865 6.033456 7.671538 9.781944 9.039506 41 42 43 41 H 0.000000 42 H 6.513106 0.000000 43 H 6.669602 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167524 0.0585082 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6472668421 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000071 0.000040 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 621. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3364 2697. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3215 1001. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 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 0.000000193 0.000000072 0.000000156 2 9 -0.000001548 -0.000000403 0.000000727 3 9 -0.000000521 -0.000000171 -0.000000418 4 8 -0.000000554 -0.000000130 -0.000000006 5 1 -0.000000620 -0.000000169 0.000000280 6 7 -0.000001521 -0.000000515 -0.000000692 7 7 -0.000001206 -0.000000404 -0.000000762 8 7 -0.000001000 -0.000000293 -0.000000709 9 7 0.000000483 0.000000147 0.000000152 10 7 0.000002568 0.000000828 0.000000487 11 6 -0.000001557 -0.000000637 -0.000000792 12 6 -0.000001143 -0.000000427 -0.000000674 13 6 -0.000000509 -0.000000218 -0.000000664 14 6 -0.000000559 -0.000000234 -0.000000214 15 6 -0.000000801 -0.000000199 -0.000000059 16 6 -0.000001022 -0.000000332 0.000000329 17 6 -0.000001231 -0.000000335 0.000000466 18 6 -0.000001289 -0.000000345 0.000000322 19 6 -0.000001000 -0.000000258 -0.000000006 20 6 -0.000000735 -0.000000334 -0.000000135 21 6 -0.000000109 -0.000000014 -0.000000065 22 6 0.000000171 0.000000007 -0.000000031 23 6 0.000000640 0.000000204 0.000000308 24 6 0.000000851 0.000000297 0.000000113 25 6 0.000001133 0.000000364 0.000000254 26 6 0.000001403 0.000000477 0.000000459 27 6 0.000001792 0.000000554 0.000000434 28 6 0.000001877 0.000000624 0.000000426 29 6 0.000001651 0.000000502 0.000000231 30 6 0.000001266 0.000000444 0.000000221 31 6 0.000002285 0.000000732 0.000000459 32 1 -0.000001800 -0.000000627 -0.000000902 33 1 -0.000001018 -0.000000370 -0.000000546 34 1 -0.000001056 -0.000000283 0.000000377 35 1 -0.000001383 -0.000000376 0.000000487 36 1 -0.000000053 -0.000000052 -0.000000226 37 1 0.000000771 0.000000295 0.000000380 38 1 0.000001342 0.000000481 0.000000480 39 1 0.000002000 0.000000665 0.000000569 40 1 0.000001703 0.000000547 0.000000205 41 1 0.000001056 0.000000322 0.000000107 42 1 -0.000000547 -0.000000235 -0.000000788 43 1 -0.000000406 -0.000000199 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002568 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000026 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= -2.41D-11 DEPred=-9.45D-12 R= 2.55D+00 Trust test= 2.55D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.30548096D-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: 0.40764 0.59236 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 -0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 0.00000 2.54564 R4 2.59601 0.00000 -0.00000 0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 0.00000 1.82650 R6 2.65761 -0.00000 -0.00000 0.00000 -0.00000 2.65761 R7 2.56698 -0.00000 -0.00000 0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 -0.00000 0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 -0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 -0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 -0.00000 0.00000 2.54312 R12 2.72194 -0.00000 -0.00000 0.00000 -0.00000 2.72194 R13 2.53604 0.00000 -0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 -0.00000 0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 -0.00000 0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 -0.00000 0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 -0.00000 0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 0.00000 2.92595 R19 2.05569 -0.00000 -0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 -0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 0.00000 2.95093 R22 2.79261 0.00000 -0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 -0.00000 0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 -0.00000 0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 -0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 0.00000 2.63752 R28 2.61873 -0.00000 -0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 -0.00000 0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 -0.00000 0.00000 2.58835 R31 2.60899 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1.78742 A4 1.78573 -0.00000 -0.00000 0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11307 -0.00000 -0.00000 0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 -0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 -0.00000 0.00000 1.95705 A9 2.01031 0.00000 0.00000 -0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 0.00000 2.15149 A11 2.12136 -0.00000 -0.00000 0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 -0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 -0.00000 0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 -0.00000 0.00000 2.14113 A15 1.95345 -0.00000 -0.00000 0.00000 -0.00000 1.95345 A16 1.87898 0.00000 -0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 -0.00000 0.00000 1.90907 A18 1.92257 -0.00000 -0.00000 0.00000 -0.00000 1.92257 A19 1.88522 0.00000 -0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 -0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 -0.00000 0.00000 1.83688 A22 1.95707 -0.00000 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-0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 -0.00000 0.00000 -0.00101 D96 3.14086 0.00000 -0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 -0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.291739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200606 5.357296 7.722657 2 9 0 -0.349916 7.417951 1.469610 3 9 0 2.952301 10.149495 4.814115 4 8 0 2.729741 5.925648 5.047759 5 1 0 1.785130 5.732435 4.980047 6 7 0 5.158138 6.088281 1.631981 7 7 0 4.906018 8.150115 2.525589 8 7 0 4.745843 7.199220 3.471111 9 7 0 1.882675 7.727844 8.746253 10 7 0 -0.105231 9.146648 15.942548 11 6 0 5.151700 7.433664 1.444591 12 6 0 4.894489 5.980069 2.920977 13 6 0 4.414073 7.549001 4.828426 14 6 0 2.914219 7.317102 5.135081 15 6 0 2.014236 8.094531 4.123089 16 6 0 1.193725 7.391112 3.236051 17 6 0 0.433833 8.105582 2.322584 18 6 0 0.417230 9.501104 2.306406 19 6 0 1.256599 10.199062 3.160034 20 6 0 2.045121 9.486322 4.023920 21 6 0 2.562532 7.842268 6.470885 22 6 0 2.206053 7.121808 7.593365 23 6 0 1.769413 5.504773 9.340495 24 6 0 1.643082 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070103 6.427766 12.128686 27 6 0 0.716149 6.893109 13.384919 28 6 0 0.558537 8.268833 13.596118 29 6 0 0.758854 9.171484 12.542726 30 6 0 1.112058 8.695795 11.291387 31 6 0 0.192530 8.752923 14.890560 32 1 0 5.339634 7.900383 0.486929 33 1 0 4.803691 5.067492 3.491976 34 1 0 1.168352 6.308364 3.198594 35 1 0 -0.298580 9.996205 1.649607 36 1 0 2.576517 8.920320 6.595971 37 1 0 1.619100 4.621715 9.947163 38 1 0 1.191612 5.359519 11.987062 39 1 0 0.562558 6.197426 14.202336 40 1 0 0.636448 10.235970 12.710063 41 1 0 1.268400 9.385568 10.469749 42 1 0 4.668003 8.597186 4.970536 43 1 0 4.998703 6.932085 5.515106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060600 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441009 4.571678 0.966543 0.000000 6 N 6.810116 5.668602 5.611164 4.194175 4.765853 7 N 6.490656 5.410731 3.612740 4.005719 4.648600 8 N 5.286451 5.479107 3.704669 2.858754 3.632378 9 N 2.601601 7.617745 4.740274 4.200511 4.263272 10 N 9.340379 14.577867 11.584309 11.709327 11.636440 11 C 7.241158 5.501696 4.854564 4.595956 5.169856 12 C 5.540847 5.628300 4.973950 3.035177 3.737540 13 C 4.252009 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617725 2.362279 2.463943 2.523165 16 C 5.027907 2.346032 3.632018 2.790917 2.478405 17 C 6.311526 1.347095 4.089987 4.177306 3.810504 18 C 7.048926 2.372398 3.624307 5.064249 4.818960 19 C 6.719477 3.629464 2.369356 4.898543 4.852067 20 C 5.545601 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803030 2.867072 2.393048 2.697841 22 C 1.769251 6.642368 4.177081 2.860971 2.989476 23 C 1.680796 8.372732 6.592479 4.418930 4.366415 24 C 2.560246 8.511944 6.059133 4.890757 4.877706 25 C 3.989369 9.735121 7.067090 6.350120 6.313191 26 C 4.673011 10.798742 8.420029 7.290133 7.217880 27 C 6.051739 11.974413 9.437325 8.631267 8.551711 28 C 6.758031 12.190222 9.294653 9.125738 9.065017 29 C 6.313457 11.265796 8.093154 8.402046 8.371046 30 C 5.006630 10.011871 6.888744 7.019509 7.004823 31 C 8.181777 13.498086 10.540469 10.550434 10.482271 32 H 8.287132 5.793909 5.429770 5.613581 6.125570 33 H 4.975812 6.014507 5.567985 2.730963 3.430483 34 H 4.736796 2.554546 4.532843 2.450270 1.971214 35 H 8.040358 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091035 2.197065 3.374685 3.660617 37 H 2.414053 9.141382 7.660414 5.190175 5.092495 38 H 4.382148 10.827293 8.803128 7.130236 7.041988 39 H 6.736116 12.823596 10.462715 9.411526 9.314586 40 H 7.149983 11.630216 8.229012 9.037237 9.019670 41 H 4.964121 9.353768 5.950235 6.595797 6.614319 42 H 4.915191 6.231099 2.319001 3.301506 4.064215 43 H 3.896485 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025305 0.000000 10 N 15.551495 14.356897 13.522652 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786721 14.303347 13 C 3.592297 2.430310 1.440389 4.667904 12.103731 14 C 4.337844 3.386832 2.477406 3.778009 11.369505 15 C 4.484951 3.304165 2.947598 4.639549 12.053991 16 C 4.470680 3.855122 3.565055 5.563306 12.892799 17 C 5.183194 4.477012 4.553465 6.595859 13.670326 18 C 5.880342 4.692807 5.039058 6.838393 13.650749 19 C 5.869879 4.233081 4.612011 6.140418 12.897860 20 C 5.192199 3.495022 3.581945 5.041733 12.115820 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833489 4.842469 1.342015 8.896677 23 C 8.440683 7.954815 6.795583 2.303909 7.769469 24 C 8.856841 8.010770 6.990410 1.335829 6.853888 25 C 10.279968 9.321068 8.355243 2.435634 5.383617 26 C 11.269787 10.483330 9.437150 3.713668 4.829004 27 C 12.590099 11.707269 10.705874 4.855388 3.506361 28 C 13.001989 11.894172 11.008786 5.056402 2.591694 29 C 12.161587 10.889684 10.103469 4.214294 3.507998 30 C 10.792313 9.567190 8.752191 2.829927 4.828908 31 C 14.406510 13.246618 12.391548 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573982 13.991203 34 H 4.291982 4.220797 3.696800 5.770763 13.118164 35 H 6.711777 5.591354 6.048736 7.763101 14.319473 36 H 6.271077 4.752663 4.175273 2.554824 9.726330 37 H 9.155209 8.850604 7.639326 3.340612 7.706684 38 H 11.112702 10.540575 9.409489 4.073006 5.627612 39 H 13.384510 12.610515 11.561256 5.818396 3.488867 40 H 12.663843 11.238485 10.557803 4.853407 3.490797 41 H 10.203348 8.824301 8.115026 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771776 11.977926 43 H 3.976944 3.229458 2.076828 4.558857 11.818883 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177892 3.769865 2.560141 1.561567 0.000000 16 C 4.344732 3.973156 3.596001 2.563570 1.398167 17 C 4.845680 4.977282 4.736173 3.831991 2.395749 18 C 5.237580 5.728983 5.113320 4.359612 2.798074 19 C 5.075627 5.575957 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492365 1.477787 2.424131 22 C 6.825065 5.510215 3.564090 2.565697 3.609127 23 C 8.803736 7.155572 5.615324 4.720236 5.829932 24 C 9.012398 7.591635 5.669797 4.785901 5.750681 25 C 10.377491 9.017230 6.990699 6.156732 7.027686 26 C 11.481339 9.980394 8.107595 7.287125 8.231590 27 C 12.749029 11.304258 9.344432 8.548164 9.429207 28 C 13.017460 11.747236 9.604986 8.834262 9.585808 29 C 12.061745 10.948363 8.689275 7.934578 8.580565 30 C 10.717792 9.578398 7.347674 6.561149 7.249823 31 C 14.391938 13.155533 10.978042 10.229298 10.940316 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495540 3.750860 3.837999 2.795637 2.181880 35 H 6.026126 6.686830 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627047 7.870234 6.525515 5.665560 6.792379 38 H 11.451116 9.812761 8.150102 7.331381 8.366545 39 H 13.614278 12.086436 10.224046 9.433933 10.358455 40 H 12.455973 11.492163 9.143875 8.431392 8.956572 41 H 10.017156 9.040459 6.715114 5.953650 6.519443 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670021 4.969602 4.268685 2.993037 22 C 4.481464 5.647097 6.067361 5.479542 4.284597 23 C 6.415133 7.602569 8.202285 7.778009 6.647911 24 C 6.527365 7.605178 7.972875 7.379807 6.293847 25 C 7.833038 8.820720 9.069371 8.415775 7.410310 26 C 8.945517 9.968929 10.312557 9.731093 8.717377 27 C 10.172296 11.132163 11.385273 10.759632 9.804042 28 C 10.416566 11.275406 11.357643 10.636020 9.763155 29 C 9.485412 10.280714 10.247322 9.451908 8.621118 30 C 8.160717 9.013755 9.047718 8.270405 7.369642 31 C 11.776439 12.586950 12.608378 11.867131 11.047799 32 H 5.000559 5.242005 5.486608 5.394497 5.087172 33 H 4.300763 5.449140 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686669 37 H 7.272518 8.466191 9.145167 8.792230 7.676634 38 H 8.983739 10.075576 10.557817 10.066868 9.009474 39 H 11.049102 12.032711 12.347006 11.765510 10.798842 40 H 9.907607 10.605627 10.431882 9.570214 8.831501 41 H 7.503986 8.289219 8.208410 7.354851 6.493239 42 H 4.066160 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971950 3.755124 2.420680 30 C 5.105842 4.165288 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221567 32 H 6.597227 7.805571 9.842309 10.005824 11.351614 33 H 4.647157 5.271559 6.603274 7.213127 8.658097 34 H 3.873563 4.588303 6.223342 6.566676 7.935355 35 H 6.005842 7.061417 9.143267 8.881443 9.916284 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943644 38 H 6.202554 4.841418 2.712798 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954635 6.192113 5.917924 4.623381 3.405000 41 H 4.477439 3.778543 4.072690 2.667574 2.149547 42 H 2.693317 3.888081 6.087806 5.899804 7.096050 43 H 2.770718 3.486267 5.205683 5.384643 6.699867 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487113 13.738609 13.958706 12.959224 11.629333 33 H 9.506986 10.858692 11.417688 10.729377 9.360745 34 H 8.931431 10.213111 10.598294 9.781511 8.437790 35 H 11.154289 12.180987 12.101141 10.975353 9.830814 36 H 6.252443 7.325324 7.314283 6.223413 4.923615 37 H 2.884833 4.218142 5.266986 5.308236 4.319972 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300023 9.451078 9.560136 8.541038 7.253112 43 H 7.708935 8.959674 9.316906 8.507566 7.182069 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836391 4.164470 0.000000 34 H 11.984581 5.223719 3.852470 0.000000 35 H 13.308260 6.126479 7.329373 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821532 37 H 6.598421 10.681201 7.211780 6.970735 10.070356 38 H 4.576424 12.486598 9.235739 8.839572 11.427271 39 H 2.672291 14.623027 11.574790 11.020964 13.143185 40 H 2.674147 13.303380 11.360115 10.304225 11.102498 41 H 4.593617 10.882895 8.934952 7.896131 8.979043 42 H 10.883979 4.586868 3.829267 4.541590 6.136186 43 H 10.691768 5.131900 2.758222 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607657 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548047 6.333962 4.960918 4.306063 0.000000 41 H 4.115067 4.805245 4.303163 4.959302 2.478216 42 H 2.668477 7.061656 8.473454 10.384588 8.879152 43 H 3.314865 6.033461 7.671579 9.781977 9.039488 41 42 43 41 H 0.000000 42 H 6.513078 0.000000 43 H 6.669575 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474175942 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000042 -0.000024 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2900 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3195 994. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000172 0.000000064 0.000000174 2 9 -0.000001529 -0.000000400 0.000000720 3 9 -0.000000539 -0.000000214 -0.000000454 4 8 -0.000000565 -0.000000176 -0.000000018 5 1 -0.000000586 -0.000000153 0.000000266 6 7 -0.000001520 -0.000000540 -0.000000696 7 7 -0.000001213 -0.000000430 -0.000000828 8 7 -0.000000974 -0.000000378 -0.000000693 9 7 0.000000517 0.000000159 0.000000081 10 7 0.000002574 0.000000832 0.000000505 11 6 -0.000001538 -0.000000533 -0.000000822 12 6 -0.000001159 -0.000000420 -0.000000634 13 6 -0.000000588 -0.000000233 -0.000000617 14 6 -0.000000501 -0.000000185 -0.000000183 15 6 -0.000000767 -0.000000213 -0.000000001 16 6 -0.000001043 -0.000000295 0.000000281 17 6 -0.000001278 -0.000000364 0.000000438 18 6 -0.000001242 -0.000000344 0.000000324 19 6 -0.000000968 -0.000000311 0.000000050 20 6 -0.000000750 -0.000000220 -0.000000124 21 6 -0.000000116 -0.000000045 -0.000000135 22 6 0.000000181 0.000000061 0.000000021 23 6 0.000000624 0.000000227 0.000000299 24 6 0.000000769 0.000000256 0.000000216 25 6 0.000001161 0.000000374 0.000000273 26 6 0.000001442 0.000000481 0.000000391 27 6 0.000001808 0.000000573 0.000000460 28 6 0.000001896 0.000000619 0.000000376 29 6 0.000001617 0.000000527 0.000000244 30 6 0.000001252 0.000000391 0.000000201 31 6 0.000002260 0.000000743 0.000000479 32 1 -0.000001793 -0.000000631 -0.000000919 33 1 -0.000001023 -0.000000354 -0.000000528 34 1 -0.000001073 -0.000000295 0.000000389 35 1 -0.000001418 -0.000000385 0.000000480 36 1 -0.000000054 -0.000000037 -0.000000230 37 1 0.000000777 0.000000276 0.000000404 38 1 0.000001371 0.000000464 0.000000467 39 1 0.000002013 0.000000664 0.000000575 40 1 0.000001690 0.000000536 0.000000203 41 1 0.000001040 0.000000329 0.000000097 42 1 -0.000000518 -0.000000228 -0.000000790 43 1 -0.000000409 -0.000000191 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002574 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000030 RMS 0.000000008 Search for a local minimum. Step number 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= -2.27D-12 DEPred=-1.29D-11 R= 1.76D-01 Trust test= 1.76D-01 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.26406469D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 -0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 -0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 -0.00000 0.00000 -0.00000 -0.00000 2.77891 R36 2.64727 -0.00000 0.00000 -0.00000 -0.00000 2.64727 R37 2.64884 -0.00000 0.00000 -0.00000 -0.00000 2.64884 R38 2.61845 0.00000 0.00000 0.00000 0.00000 2.61845 R39 2.04926 -0.00000 0.00000 0.00000 0.00000 2.04926 R40 2.64701 0.00000 0.00000 0.00000 0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 0.00000 0.00000 2.64868 R43 2.70164 0.00000 0.00000 0.00000 0.00000 2.70164 R44 2.61635 -0.00000 0.00000 0.00000 0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55442 -0.00000 0.00000 -0.00000 -0.00000 1.55442 A2 1.90745 -0.00000 0.00000 -0.00000 -0.00000 1.90745 A3 1.78742 0.00000 0.00000 0.00000 0.00000 1.78742 A4 1.78573 -0.00000 0.00000 0.00000 0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11306 0.00000 0.00000 0.00000 0.00000 2.11306 A7 2.25318 -0.00000 0.00000 -0.00000 -0.00000 2.25318 A8 1.95705 0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 -0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 -0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 -0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 -0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09312 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 -0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 -0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 0.00000 0.00000 2.01302 A46 1.96802 -0.00000 0.00000 0.00000 0.00000 1.96802 A47 2.19032 -0.00000 0.00000 -0.00000 -0.00000 2.19032 A48 2.12353 0.00000 0.00000 0.00000 0.00000 2.12353 A49 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A50 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A51 2.23395 -0.00000 0.00000 -0.00000 -0.00000 2.23395 A52 1.99480 0.00000 0.00000 0.00000 0.00000 1.99480 A53 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A54 2.18776 -0.00000 0.00000 -0.00000 -0.00000 2.18776 A55 2.12209 -0.00000 0.00000 -0.00000 -0.00000 2.12209 A56 2.07960 0.00000 0.00000 0.00000 0.00000 2.07960 A57 2.08149 0.00000 0.00000 0.00000 0.00000 2.08149 A58 2.10439 0.00000 0.00000 -0.00000 -0.00000 2.10439 A59 2.10979 0.00000 0.00000 -0.00000 -0.00000 2.10979 A60 2.06901 -0.00000 0.00000 0.00000 0.00000 2.06901 A61 2.08895 -0.00000 0.00000 -0.00000 -0.00000 2.08895 A62 2.09922 0.00000 0.00000 0.00000 0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 -0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 -0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 -0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 -0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00000 -0.00000 3.13751 D5 -2.86446 0.00000 0.00000 -0.00000 -0.00000 -2.86446 D6 -0.76025 -0.00000 0.00000 -0.00000 -0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 0.00000 0.00000 -0.00000 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D27 -3.08017 0.00000 0.00000 0.00000 0.00000 -3.08017 D28 -0.00793 -0.00000 0.00000 -0.00000 -0.00000 -0.00793 D29 -3.14033 -0.00000 0.00000 -0.00000 -0.00000 -3.14033 D30 1.14861 -0.00000 0.00000 -0.00000 -0.00000 1.14861 D31 -0.97064 -0.00000 0.00000 -0.00000 -0.00000 -0.97064 D32 -3.01505 -0.00000 0.00000 -0.00000 -0.00000 -3.01505 D33 -3.04476 0.00000 0.00000 -0.00000 -0.00000 -3.04476 D34 1.11917 -0.00000 0.00000 -0.00000 -0.00000 1.11917 D35 -0.92523 -0.00000 0.00000 -0.00000 -0.00000 -0.92524 D36 -0.95396 0.00000 0.00000 -0.00000 -0.00000 -0.95396 D37 -3.07321 -0.00000 0.00000 -0.00000 -0.00000 -3.07321 D38 1.16557 0.00000 0.00000 -0.00000 -0.00000 1.16557 D39 -0.04179 0.00000 0.00000 -0.00000 -0.00000 -0.04179 D40 -3.12766 0.00000 0.00000 -0.00000 -0.00000 -3.12766 D41 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 D42 -1.08076 0.00000 0.00000 -0.00000 -0.00000 -1.08076 D43 -2.17969 -0.00000 0.00000 -0.00000 -0.00000 -2.17969 D44 1.01763 0.00000 0.00000 -0.00000 -0.00000 1.01763 D45 0.10065 0.00000 0.00000 0.00000 0.00000 0.10066 D46 -3.03392 0.00000 0.00000 0.00000 0.00000 -3.03392 D47 -1.94677 0.00000 0.00000 0.00000 0.00000 -1.94676 D48 1.20185 0.00000 0.00000 0.00000 0.00000 1.20185 D49 2.23870 0.00000 0.00000 0.00000 0.00000 2.23870 D50 -0.89587 0.00000 0.00000 0.00000 0.00000 -0.89587 D51 -3.10981 0.00000 0.00000 0.00000 0.00000 -3.10981 D52 -0.02704 0.00000 0.00000 0.00000 0.00000 -0.02704 D53 -0.02174 0.00000 0.00000 -0.00000 -0.00000 -0.02174 D54 3.06102 -0.00000 0.00000 -0.00000 -0.00000 3.06102 D55 0.05271 -0.00000 0.00000 0.00000 0.00000 0.05271 D56 -3.12603 -0.00000 0.00000 0.00000 0.00000 -3.12603 D57 -3.03418 0.00000 0.00000 0.00000 0.00000 -3.03418 D58 0.07026 -0.00000 0.00000 0.00000 0.00000 0.07026 D59 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D60 -0.05385 0.00000 0.00000 0.00000 0.00000 -0.05385 D61 0.05274 0.00000 0.00000 -0.00000 -0.00000 0.05274 D62 -3.13896 0.00000 0.00000 -0.00000 -0.00000 -3.13896 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08437 -0.00000 0.00000 -0.00000 -0.00000 0.08437 D66 -3.00578 -0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 -0.00000 0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 0.00000 0.00000 -0.00000 -0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00000 -0.00000 0.08269 D72 -3.11815 0.00000 0.00000 -0.00000 -0.00000 -3.11816 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 -0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13212 0.00000 0.00000 0.00000 0.00000 -3.13212 D78 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D79 -3.09282 0.00000 0.00000 0.00004 0.00004 -3.09278 D80 0.04959 0.00000 0.00000 0.00003 0.00003 0.04962 D81 0.05905 0.00000 0.00000 0.00004 0.00004 0.05909 D82 -3.08173 0.00000 0.00000 0.00004 0.00004 -3.08170 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13515 0.00000 0.00000 0.00000 0.00000 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.083853D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200592 5.357297 7.722654 2 9 0 -0.349908 7.417968 1.469596 3 9 0 2.952307 10.149496 4.814118 4 8 0 2.729729 5.925649 5.047757 5 1 0 1.785117 5.732440 4.980043 6 7 0 5.158138 6.088270 1.631987 7 7 0 4.906023 8.150105 2.525593 8 7 0 4.745842 7.199212 3.471116 9 7 0 1.882670 7.727845 8.746253 10 7 0 -0.105220 9.146643 15.942554 11 6 0 5.151705 7.433652 1.444597 12 6 0 4.894485 5.980060 2.920983 13 6 0 4.414069 7.548995 4.828429 14 6 0 2.914212 7.317103 5.135080 15 6 0 2.014236 8.094535 4.123086 16 6 0 1.193727 7.391121 3.236044 17 6 0 0.433840 8.105595 2.322575 18 6 0 0.417242 9.501117 2.306399 19 6 0 1.256611 10.199071 3.160031 20 6 0 2.045127 9.486327 4.023918 21 6 0 2.562526 7.842269 6.470884 22 6 0 2.206044 7.121809 7.593364 23 6 0 1.769403 5.504774 9.340493 24 6 0 1.643077 6.851461 9.725530 25 6 0 1.270718 7.321067 11.068398 26 6 0 1.070143 6.427768 12.128696 27 6 0 0.716192 6.893109 13.384931 28 6 0 0.558542 8.268830 13.596122 29 6 0 0.758818 9.171480 12.542720 30 6 0 1.112020 8.695792 11.291380 31 6 0 0.192538 8.752919 14.890565 32 1 0 5.339644 7.900370 0.486935 33 1 0 4.803681 5.067484 3.491983 34 1 0 1.168350 6.308374 3.198585 35 1 0 -0.298563 9.996222 1.649597 36 1 0 2.576514 8.920321 6.595971 37 1 0 1.619084 4.621717 9.947160 38 1 0 1.191684 5.359523 11.987078 39 1 0 0.562633 6.197428 14.202355 40 1 0 0.636382 10.235963 12.710051 41 1 0 1.268330 9.385564 10.469734 42 1 0 4.668004 8.597178 4.970540 43 1 0 4.998695 6.932077 5.515111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060605 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799155 4.441010 4.571678 0.966543 0.000000 6 N 6.810112 5.668601 5.611167 4.194175 4.765853 7 N 6.490654 5.410727 3.612744 4.005718 4.648600 8 N 5.286447 5.479106 3.704672 2.858753 3.632377 9 N 2.601601 7.617753 4.740274 4.200511 4.263273 10 N 9.340378 14.577883 11.584311 11.709327 11.636443 11 C 7.241155 5.501692 4.854568 4.595955 5.169856 12 C 5.540843 5.628300 4.973953 3.035176 3.737540 13 C 4.252006 5.830472 2.983213 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525935 3.617725 2.362279 2.463943 2.523165 16 C 5.027911 2.346032 3.632018 2.790917 2.478406 17 C 6.311530 1.347095 4.089987 4.177306 3.810505 18 C 7.048929 2.372398 3.624307 5.064249 4.818960 19 C 6.719480 3.629464 2.369356 4.898543 4.852067 20 C 5.545603 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803032 2.867071 2.393048 2.697841 22 C 1.769251 6.642373 4.177080 2.860971 2.989477 23 C 1.680796 8.372741 6.592478 4.418930 4.366418 24 C 2.560246 8.511954 6.059133 4.890757 4.877708 25 C 3.989368 9.735133 7.067090 6.350120 6.313194 26 C 4.673010 10.798770 8.420027 7.290133 7.217888 27 C 6.051738 11.974441 9.437324 8.631267 8.551719 28 C 6.758030 12.190236 9.294654 9.125737 9.065019 29 C 6.313456 11.265795 8.093157 8.402046 8.371043 30 C 5.006630 10.011868 6.888747 7.019509 7.004819 31 C 8.181777 13.498101 10.540471 10.550434 10.482273 32 H 8.287129 5.793905 5.429775 5.613580 6.125569 33 H 4.975807 6.014508 5.567987 2.730963 3.430484 34 H 4.736800 2.554547 4.532843 2.450269 1.971216 35 H 8.040362 2.585040 4.539365 6.106358 5.797709 36 H 3.755778 6.091037 2.197064 3.374685 3.660617 37 H 2.414053 9.141391 7.660414 5.190175 5.092497 38 H 4.382147 10.827332 8.803124 7.130235 7.042001 39 H 6.736115 12.823634 10.462713 9.411526 9.314597 40 H 7.149983 11.630205 8.229018 9.037237 9.019664 41 H 4.964120 9.353748 5.950240 6.595796 6.614310 42 H 4.915189 6.231098 2.319002 3.301506 4.064215 43 H 3.896480 6.723826 3.876968 2.525772 3.471672 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001854 6.929327 6.025303 0.000000 10 N 15.551492 14.356897 13.522649 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005455 15.516454 12 C 1.320126 2.205802 1.345761 6.786718 14.303342 13 C 3.592297 2.430310 1.440389 4.667902 12.103727 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484952 3.304165 2.947598 4.639552 12.053997 16 C 4.470679 3.855119 3.565054 5.563311 12.892808 17 C 5.183194 4.477010 4.553464 6.595866 13.670340 18 C 5.880344 4.692806 5.039058 6.838398 13.650763 19 C 5.869882 4.233082 4.612013 6.140422 12.897871 20 C 5.192202 3.495024 3.581947 5.041735 12.115826 21 C 5.764429 4.599137 3.765501 2.377520 9.926268 22 C 6.732092 5.833488 4.842467 1.342015 8.896678 23 C 8.440678 7.954812 6.795579 2.303909 7.769468 24 C 8.856837 8.010768 6.990406 1.335829 6.853888 25 C 10.279964 9.321066 8.355239 2.435634 5.383617 26 C 11.269776 10.483320 9.437138 3.713667 4.829004 27 C 12.590088 11.707260 10.705862 4.855387 3.506361 28 C 13.001986 11.894170 11.008783 5.056402 2.591694 29 C 12.161590 10.889690 10.103474 4.214295 3.507998 30 C 10.792317 9.567197 8.752196 2.829928 4.828908 31 C 14.406506 13.246617 12.391545 6.454448 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573978 13.991197 34 H 4.291979 4.220793 3.696798 5.770769 13.118174 35 H 6.711779 5.591353 6.048736 7.763107 14.319489 36 H 6.271079 4.752665 4.175274 2.554825 9.726332 37 H 9.155205 8.850601 7.639322 3.340612 7.706681 38 H 11.112684 10.540558 9.409469 4.073004 5.627613 39 H 13.384495 12.610501 11.561241 5.818395 3.488867 40 H 12.663851 11.238497 10.557814 4.853409 3.490797 41 H 10.203358 8.824316 8.115040 2.468974 5.647608 42 H 4.204853 2.496857 2.051497 4.771774 11.977924 43 H 3.976944 3.229458 2.076828 4.558852 11.818875 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177892 3.769866 2.560141 1.561567 0.000000 16 C 4.344730 3.973156 3.596000 2.563569 1.398167 17 C 4.845679 4.977283 4.736173 3.831991 2.395750 18 C 5.237581 5.728984 5.113320 4.359612 2.798074 19 C 5.075629 5.575960 4.447021 3.867067 2.435270 20 C 4.529591 4.650722 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825064 5.510213 3.564088 2.565697 3.609129 23 C 8.803733 7.155567 5.615320 4.720235 5.829935 24 C 9.012396 7.591631 5.669793 4.785900 5.750685 25 C 10.377489 9.017225 6.990695 6.156732 7.027690 26 C 11.481329 9.980381 8.107582 7.287123 8.231598 27 C 12.749021 11.304246 9.344420 8.548163 9.429215 28 C 13.017458 11.747231 9.604982 8.834262 9.585813 29 C 12.061751 10.948366 8.689280 7.934580 8.580566 30 C 10.717798 9.578402 7.347680 6.561151 7.249823 31 C 14.391937 13.155529 10.978038 10.229299 10.940322 32 H 1.081787 3.132148 4.452946 5.275242 4.931291 33 H 3.148279 1.080315 2.845309 3.366103 4.164413 34 H 4.495536 3.750858 3.837997 2.795637 2.181880 35 H 6.026127 6.686832 6.188925 5.445016 3.883761 36 H 5.947978 5.246299 2.895055 2.195119 2.667065 37 H 9.627043 7.870229 6.525511 5.665560 6.792382 38 H 11.451100 9.812740 8.150080 7.331378 8.366556 39 H 13.614265 12.086419 10.224029 9.433931 10.358466 40 H 12.455984 11.492171 9.143887 8.431396 8.956570 41 H 10.017168 9.040470 6.715130 5.953653 6.519438 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541375 4.670023 4.969603 4.268686 2.993037 22 C 4.481467 5.647101 6.067365 5.479544 4.284598 23 C 6.415139 7.602576 8.202291 7.778013 6.647914 24 C 6.527372 7.605186 7.972883 7.379812 6.293850 25 C 7.833046 8.820730 9.069381 8.415781 7.410314 26 C 8.945534 9.968951 10.312579 9.731107 8.717385 27 C 10.172313 11.132186 11.385295 10.759647 9.804050 28 C 10.416575 11.275418 11.357655 10.636029 9.763161 29 C 9.485412 10.280714 10.247322 9.451910 8.621120 30 C 8.160716 9.013752 9.047715 8.270404 7.369643 31 C 11.776448 12.586963 12.608391 11.867141 11.047805 32 H 5.000556 5.242003 5.486609 5.394500 5.087175 33 H 4.300764 5.449142 6.348509 6.247007 5.236292 34 H 1.083692 2.130001 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942038 4.849407 4.837376 3.896541 2.686669 37 H 7.272524 8.466198 9.145174 8.792234 7.676636 38 H 8.983763 10.075607 10.557846 10.066886 9.009483 39 H 11.049124 12.032741 12.347035 11.765529 10.798853 40 H 9.907601 10.605619 10.431874 9.570210 8.831501 41 H 7.503975 8.289204 8.208395 7.354841 6.493236 42 H 4.066159 5.018119 5.097423 4.181101 2.926800 43 H 4.458996 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019872 4.726648 3.019099 2.506586 1.400873 27 C 7.218995 5.984497 4.403885 3.775190 2.420118 28 C 7.413968 6.329536 5.216950 4.262233 2.791923 29 C 6.472044 5.549031 4.971948 3.755124 2.420680 30 C 5.105845 4.165289 3.797461 2.476987 1.401704 31 C 8.794154 7.743634 6.621197 5.691853 4.221567 32 H 6.597227 7.805571 9.842306 10.005822 11.351613 33 H 4.647157 5.271556 6.603268 7.213121 8.658091 34 H 3.873564 4.588307 6.223348 6.566683 7.935363 35 H 6.005843 7.061421 9.143274 8.881452 9.916295 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202550 4.841416 2.712798 2.746676 2.167458 39 H 8.153570 6.872703 5.057051 4.651567 3.403768 40 H 6.954639 6.192114 5.917922 4.623381 3.405000 41 H 4.477444 3.778545 4.072688 2.667574 2.149547 42 H 2.693317 3.888080 6.087803 5.899801 7.096047 43 H 2.770717 3.486263 5.205676 5.384636 6.699859 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790932 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487105 13.738601 13.958706 12.959230 11.629339 33 H 9.506971 10.858678 11.417682 10.729378 9.360747 34 H 8.931449 10.213128 10.598302 9.781510 8.437788 35 H 11.154315 12.181014 12.101155 10.975354 9.830811 36 H 6.252441 7.325323 7.314285 6.223417 4.923619 37 H 2.884832 4.218140 5.266983 5.308232 4.319969 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145392 1.084122 42 H 8.300008 9.451065 9.560133 8.541046 7.253121 43 H 7.708913 8.959654 9.316898 8.507571 7.182076 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836384 4.164470 0.000000 34 H 11.984590 5.223714 3.852470 0.000000 35 H 13.308276 6.126479 7.329375 4.260448 0.000000 36 H 8.632013 6.781999 5.425806 4.510812 5.821533 37 H 6.598418 10.681198 7.211774 6.970741 10.070364 38 H 4.576424 12.486583 9.235717 8.839597 11.427306 39 H 2.672291 14.623015 11.574771 11.020986 13.143220 40 H 2.674147 13.303391 11.360121 10.304219 11.102488 41 H 4.593617 10.882907 8.934962 7.896119 8.979024 42 H 10.883977 4.586868 3.829267 4.541588 6.136185 43 H 10.691760 5.131900 2.758222 4.519606 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607652 2.210949 0.000000 39 H 8.326280 4.658931 2.450559 0.000000 40 H 6.548053 6.333958 4.960918 4.306063 0.000000 41 H 4.115074 4.805242 4.303163 4.959302 2.478216 42 H 2.668478 7.061653 8.473430 10.384569 8.879167 43 H 3.314865 6.033455 7.671545 9.781950 9.039502 41 42 43 41 H 0.000000 42 H 6.513100 0.000000 43 H 6.669596 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167524 0.0585082 0.0553864 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6472997240 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000033 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 934. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 941 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 934. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2835 2589. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000179 0.000000071 0.000000176 2 9 -0.000001540 -0.000000403 0.000000724 3 9 -0.000000513 -0.000000178 -0.000000423 4 8 -0.000000559 -0.000000151 -0.000000009 5 1 -0.000000607 -0.000000165 0.000000273 6 7 -0.000001519 -0.000000513 -0.000000716 7 7 -0.000001212 -0.000000441 -0.000000786 8 7 -0.000000987 -0.000000319 -0.000000688 9 7 0.000000504 0.000000161 0.000000097 10 7 0.000002572 0.000000828 0.000000490 11 6 -0.000001544 -0.000000598 -0.000000814 12 6 -0.000001153 -0.000000407 -0.000000650 13 6 -0.000000546 -0.000000231 -0.000000651 14 6 -0.000000531 -0.000000190 -0.000000211 15 6 -0.000000786 -0.000000237 -0.000000028 16 6 -0.000001025 -0.000000307 0.000000314 17 6 -0.000001248 -0.000000328 0.000000453 18 6 -0.000001263 -0.000000350 0.000000327 19 6 -0.000001008 -0.000000276 -0.000000003 20 6 -0.000000752 -0.000000296 -0.000000134 21 6 -0.000000111 -0.000000030 -0.000000100 22 6 0.000000175 0.000000030 0.000000009 23 6 0.000000636 0.000000207 0.000000292 24 6 0.000000805 0.000000270 0.000000158 25 6 0.000001149 0.000000375 0.000000266 26 6 0.000001417 0.000000477 0.000000437 27 6 0.000001790 0.000000577 0.000000454 28 6 0.000001885 0.000000613 0.000000412 29 6 0.000001637 0.000000510 0.000000248 30 6 0.000001264 0.000000426 0.000000209 31 6 0.000002276 0.000000734 0.000000456 32 1 -0.000001797 -0.000000630 -0.000000909 33 1 -0.000001020 -0.000000370 -0.000000532 34 1 -0.000001065 -0.000000285 0.000000383 35 1 -0.000001395 -0.000000384 0.000000491 36 1 -0.000000054 -0.000000044 -0.000000227 37 1 0.000000775 0.000000281 0.000000397 38 1 0.000001353 0.000000466 0.000000471 39 1 0.000002004 0.000000668 0.000000566 40 1 0.000001700 0.000000542 0.000000204 41 1 0.000001052 0.000000325 0.000000103 42 1 -0.000000532 -0.000000233 -0.000000787 43 1 -0.000000406 -0.000000196 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002572 RMS 0.000000790 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 0.000000015 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= 8.64D-12 DEPred=-2.08D-12 R=-4.15D+00 Trust test=-4.15D+00 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-4.66729735D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609782D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 -0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 0.00000 0.00000 -0.00000 -0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 -0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 -0.00000 0.00000 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-0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-7.614284D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200620 5.357295 7.722661 2 9 0 -0.349922 7.417936 1.469619 3 9 0 2.952294 10.149495 4.814113 4 8 0 2.729750 5.925647 5.047761 5 1 0 1.785140 5.732430 4.980052 6 7 0 5.158138 6.088292 1.631975 7 7 0 4.906014 8.150124 2.525586 8 7 0 4.745844 7.199228 3.471108 9 7 0 1.882679 7.727843 8.746254 10 7 0 -0.105240 9.146653 15.942543 11 6 0 5.151695 7.433674 1.444587 12 6 0 4.894493 5.980078 2.920973 13 6 0 4.414076 7.549007 4.828423 14 6 0 2.914223 7.317102 5.135082 15 6 0 2.014235 8.094526 4.123091 16 6 0 1.193724 7.391104 3.236056 17 6 0 0.433827 8.105570 2.322590 18 6 0 0.417220 9.501092 2.306410 19 6 0 1.256589 10.199054 3.160035 20 6 0 2.045115 9.486318 4.023920 21 6 0 2.562536 7.842267 6.470886 22 6 0 2.206060 7.121807 7.593367 23 6 0 1.769425 5.504772 9.340498 24 6 0 1.643087 6.851459 9.725532 25 6 0 1.270722 7.321067 11.068398 26 6 0 1.070068 6.427764 12.128678 27 6 0 0.716111 6.893108 13.384910 28 6 0 0.558534 8.268835 13.596116 29 6 0 0.758887 9.171487 12.542732 30 6 0 1.112093 8.695797 11.291394 31 6 0 0.192523 8.752926 14.890557 32 1 0 5.339626 7.900395 0.486925 33 1 0 4.803699 5.067500 3.491971 34 1 0 1.168355 6.308356 3.198600 35 1 0 -0.298592 9.996191 1.649611 36 1 0 2.576518 8.920319 6.595972 37 1 0 1.619117 4.621714 9.947166 38 1 0 1.191547 5.359514 11.987049 39 1 0 0.562491 6.197424 14.202320 40 1 0 0.636507 10.235975 12.710074 41 1 0 1.268463 9.385572 10.469762 42 1 0 4.668002 8.597192 4.970533 43 1 0 4.998710 6.932093 5.515102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060598 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951203 4.236155 0.000000 5 H 2.799152 4.441009 4.571679 0.966543 0.000000 6 N 6.810119 5.668601 5.611160 4.194176 4.765855 7 N 6.490658 5.410733 3.612737 4.005720 4.648602 8 N 5.286453 5.479108 3.704667 2.858755 3.632379 9 N 2.601601 7.617741 4.740275 4.200511 4.263269 10 N 9.340380 14.577856 11.584307 11.709327 11.636437 11 C 7.241160 5.501697 4.854560 4.595958 5.169858 12 C 5.540850 5.628299 4.973948 3.035177 3.737541 13 C 4.252011 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525933 3.617724 2.362279 2.463943 2.523166 16 C 5.027906 2.346032 3.632018 2.790917 2.478405 17 C 6.311524 1.347095 4.089987 4.177306 3.810505 18 C 7.048925 2.372397 3.624307 5.064249 4.818961 19 C 6.719477 3.629463 2.369356 4.898543 4.852067 20 C 5.545601 4.066800 1.373748 3.767672 3.882454 21 C 2.805888 5.803029 2.867073 2.393048 2.697841 22 C 1.769250 6.642366 4.177082 2.860971 2.989474 23 C 1.680796 8.372728 6.592480 4.418931 4.366413 24 C 2.560247 8.511938 6.059134 4.890757 4.877703 25 C 3.989369 9.735113 7.067090 6.350120 6.313188 26 C 4.673012 10.798720 8.420030 7.290134 7.217872 27 C 6.051740 11.974391 9.437326 8.631267 8.551704 28 C 6.758032 12.190212 9.294651 9.125738 9.065014 29 C 6.313457 11.265800 8.093150 8.402046 8.371048 30 C 5.006630 10.011878 6.888741 7.019509 7.004826 31 C 8.181778 13.498075 10.540467 10.550434 10.482268 32 H 8.287134 5.793911 5.429766 5.613582 6.125572 33 H 4.975815 6.014504 5.567983 2.730963 3.430483 34 H 4.736794 2.554547 4.532843 2.450269 1.971214 35 H 8.040357 2.585040 4.539365 6.106358 5.797709 36 H 3.755778 6.091035 2.197066 3.374685 3.660617 37 H 2.414053 9.141377 7.660415 5.190175 5.092492 38 H 4.382150 10.827260 8.803132 7.130237 7.041976 39 H 6.736117 12.823566 10.462717 9.411526 9.314576 40 H 7.149984 11.630230 8.229007 9.037237 9.019674 41 H 4.964121 9.353788 5.950229 6.595797 6.614327 42 H 4.915192 6.231100 2.319001 3.301506 4.064215 43 H 3.896487 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001857 6.929328 6.025306 0.000000 10 N 15.551498 14.356897 13.522654 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205803 1.345761 6.786723 14.303350 13 C 3.592297 2.430310 1.440389 4.667906 12.103733 14 C 4.337844 3.386832 2.477406 3.778009 11.369505 15 C 4.484949 3.304165 2.947597 4.639547 12.053986 16 C 4.470679 3.855123 3.565055 5.563302 12.892792 17 C 5.183192 4.477013 4.553464 6.595856 13.670317 18 C 5.880338 4.692806 5.039056 6.838390 13.650741 19 C 5.869874 4.233078 4.612009 6.140416 12.897854 20 C 5.192196 3.495020 3.581943 5.041732 12.115815 21 C 5.764428 4.599137 3.765501 2.377520 9.926265 22 C 6.732095 5.833489 4.842470 1.342015 8.896677 23 C 8.440687 7.954817 6.795586 2.303909 7.769471 24 C 8.856843 8.010771 6.990413 1.335829 6.853889 25 C 10.279971 9.321069 8.355246 2.435633 5.383617 26 C 11.269797 10.483339 9.437161 3.713668 4.829004 27 C 12.590108 11.707276 10.705883 4.855388 3.506361 28 C 13.001992 11.894172 11.008788 5.056402 2.591694 29 C 12.161584 10.889677 10.103464 4.214293 3.507998 30 C 10.792309 9.567183 8.752185 2.829925 4.828908 31 C 14.406512 13.246618 12.391550 6.454446 1.162050 32 H 2.151231 2.099171 3.122429 8.955265 16.433985 33 H 2.151099 3.232173 2.132615 6.573985 13.991209 34 H 4.291983 4.220800 3.696802 5.770760 13.118158 35 H 6.711773 5.591352 6.048734 7.763098 14.319462 36 H 6.271077 4.752662 4.175273 2.554824 9.726328 37 H 9.155213 8.850606 7.639328 3.340613 7.706687 38 H 11.112718 10.540590 9.409507 4.073007 5.627612 39 H 13.384523 12.610526 11.561270 5.818396 3.488867 40 H 12.663835 11.238473 10.557793 4.853406 3.490798 41 H 10.203338 8.824287 8.115013 2.468969 5.647608 42 H 4.204853 2.496856 2.051497 4.771777 11.977927 43 H 3.976945 3.229458 2.076828 4.558861 11.818888 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177890 3.769863 2.560141 1.561567 0.000000 16 C 4.344733 3.973155 3.596002 2.563570 1.398167 17 C 4.845680 4.977280 4.736174 3.831991 2.395749 18 C 5.237577 5.728979 5.113320 4.359612 2.798073 19 C 5.075623 5.575954 4.447021 3.867067 2.435270 20 C 4.529585 4.650717 3.164234 2.587571 1.395662 21 C 5.668718 4.637635 2.492365 1.477787 2.424130 22 C 6.825065 5.510216 3.564091 2.565697 3.609126 23 C 8.803739 7.155576 5.615326 4.720236 5.829930 24 C 9.012400 7.591639 5.669800 4.785901 5.750679 25 C 10.377493 9.017234 6.990702 6.156732 7.027683 26 C 11.481347 9.980405 8.107607 7.287127 8.231583 27 C 12.749036 11.304268 9.344443 8.548165 9.429200 28 C 13.017461 11.747240 9.604988 8.834261 9.585805 29 C 12.061740 10.948360 8.689269 7.934576 8.580565 30 C 10.717787 9.578394 7.347667 6.561147 7.249824 31 C 14.391939 13.155537 10.978044 10.229298 10.940312 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845310 3.366102 4.164410 34 H 4.495542 3.750860 3.838000 2.795637 2.181880 35 H 6.026123 6.686827 6.188925 5.445016 3.883761 36 H 5.947975 5.246298 2.895055 2.195119 2.667065 37 H 9.627049 7.870237 6.525516 5.665560 6.792377 38 H 11.451131 9.812779 8.150121 7.331385 8.366536 39 H 13.614289 12.086450 10.224061 9.433935 10.358446 40 H 12.455963 11.492155 9.143864 8.431389 8.956574 41 H 10.017144 9.040448 6.715099 5.953646 6.519448 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765267 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541372 4.670020 4.969602 4.268685 2.993037 22 C 4.481462 5.647095 6.067360 5.479541 4.284596 23 C 6.415130 7.602566 8.202282 7.778008 6.647911 24 C 6.527361 7.605173 7.972872 7.379805 6.293846 25 C 7.833033 8.820714 9.069366 8.415771 7.410308 26 C 8.945504 9.968912 10.312541 9.731083 8.717372 27 C 10.172283 11.132146 11.385257 10.759622 9.804036 28 C 10.416560 11.275398 11.357636 10.636015 9.763152 29 C 9.485413 10.280717 10.247325 9.451910 8.621117 30 C 8.160721 9.013760 9.047723 8.270409 7.369643 31 C 11.776432 12.586941 12.608370 11.867125 11.047794 32 H 5.000560 5.242005 5.486605 5.394492 5.087169 33 H 4.300761 5.449137 6.348503 6.247001 5.236287 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395629 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837376 3.896541 2.686670 37 H 7.272515 8.466187 9.145165 8.792229 7.676633 38 H 8.983720 10.075551 10.557794 10.066853 9.009467 39 H 11.049085 12.032687 12.346984 11.765495 10.798835 40 H 9.907614 10.605637 10.431892 9.570220 8.831503 41 H 7.503998 8.289236 8.208427 7.354862 6.493244 42 H 4.066161 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019100 2.506587 1.400873 27 C 7.218997 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329536 5.216952 4.262233 2.791924 29 C 6.472039 5.549029 4.971951 3.755124 2.420680 30 C 5.105840 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842311 10.005825 11.351615 33 H 4.647158 5.271561 6.603279 7.213131 8.658102 34 H 3.873562 4.588301 6.223338 6.566672 7.935350 35 H 6.005841 7.061416 9.143264 8.881439 9.916278 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202558 4.841420 2.712798 2.746678 2.167458 39 H 8.153574 6.872705 5.057052 4.651567 3.403768 40 H 6.954632 6.192111 5.917925 4.623381 3.405000 41 H 4.477435 3.778541 4.072691 2.667574 2.149547 42 H 2.693317 3.888081 6.087808 5.899806 7.096052 43 H 2.770719 3.486269 5.205687 5.384648 6.699873 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487120 13.738615 13.958706 12.959218 11.629327 33 H 9.506999 10.858705 11.417694 10.729375 9.360743 34 H 8.931417 10.213098 10.598288 9.781512 8.437794 35 H 11.154270 12.180968 12.101132 10.975358 9.830821 36 H 6.252445 7.325325 7.314282 6.223410 4.923611 37 H 2.884834 4.218144 5.266989 5.308239 4.319974 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300035 9.451089 9.560137 8.541029 7.253102 43 H 7.708953 8.959690 9.316911 8.507560 7.182061 31 32 33 34 35 31 C 0.000000 32 H 15.319402 0.000000 33 H 12.836396 4.164470 0.000000 34 H 11.984574 5.223722 3.852469 0.000000 35 H 13.308251 6.126475 7.329369 4.260449 0.000000 36 H 8.632010 6.781995 5.425806 4.510810 5.821532 37 H 6.598424 10.681203 7.211784 6.970731 10.070354 38 H 4.576424 12.486612 9.235760 8.839551 11.427243 39 H 2.672291 14.623036 11.574807 11.020945 13.143158 40 H 2.674147 13.303370 11.360108 10.304232 11.102511 41 H 4.593617 10.882883 8.934943 7.896143 8.979063 42 H 10.883980 4.586867 3.829268 4.541591 6.136186 43 H 10.691774 5.131900 2.758223 4.519607 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607661 2.210947 0.000000 39 H 8.326284 4.658933 2.450558 0.000000 40 H 6.548041 6.333966 4.960918 4.306063 0.000000 41 H 4.115060 4.805248 4.303163 4.959302 2.478216 42 H 2.668476 7.061657 8.473475 10.384604 8.879136 43 H 3.314866 6.033464 7.671609 9.782001 9.039474 41 42 43 41 H 0.000000 42 H 6.513058 0.000000 43 H 6.669554 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167521 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475235604 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000064 -0.000036 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2900 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2900 231. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000153 0.000000072 0.000000201 2 9 -0.000001514 -0.000000402 0.000000711 3 9 -0.000000514 -0.000000219 -0.000000453 4 8 -0.000000576 -0.000000214 -0.000000026 5 1 -0.000000559 -0.000000143 0.000000250 6 7 -0.000001515 -0.000000539 -0.000000732 7 7 -0.000001225 -0.000000486 -0.000000858 8 7 -0.000000950 -0.000000413 -0.000000687 9 7 0.000000551 0.000000183 -0.000000018 10 7 0.000002576 0.000000837 0.000000521 11 6 -0.000001520 -0.000000463 -0.000000853 12 6 -0.000001177 -0.000000401 -0.000000577 13 6 -0.000000653 -0.000000252 -0.000000600 14 6 -0.000000459 -0.000000110 -0.000000156 15 6 -0.000000739 -0.000000272 0.000000049 16 6 -0.000001044 -0.000000250 0.000000255 17 6 -0.000001311 -0.000000358 0.000000422 18 6 -0.000001201 -0.000000355 0.000000329 19 6 -0.000000972 -0.000000329 0.000000062 20 6 -0.000000794 -0.000000178 -0.000000131 21 6 -0.000000127 -0.000000082 -0.000000196 22 6 0.000000187 0.000000102 0.000000080 23 6 0.000000621 0.000000224 0.000000269 24 6 0.000000704 0.000000220 0.000000295 25 6 0.000001180 0.000000396 0.000000290 26 6 0.000001455 0.000000465 0.000000371 27 6 0.000001799 0.000000646 0.000000497 28 6 0.000001903 0.000000606 0.000000375 29 6 0.000001594 0.000000523 0.000000298 30 6 0.000001252 0.000000375 0.000000182 31 6 0.000002263 0.000000725 0.000000418 32 1 -0.000001788 -0.000000635 -0.000000931 33 1 -0.000001028 -0.000000353 -0.000000505 34 1 -0.000001090 -0.000000301 0.000000400 35 1 -0.000001441 -0.000000398 0.000000482 36 1 -0.000000054 -0.000000026 -0.000000234 37 1 0.000000779 0.000000255 0.000000432 38 1 0.000001389 0.000000441 0.000000446 39 1 0.000002017 0.000000666 0.000000563 40 1 0.000001691 0.000000525 0.000000196 41 1 0.000001037 0.000000333 0.000000087 42 1 -0.000000492 -0.000000227 -0.000000790 43 1 -0.000000409 -0.000000186 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002576 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000022 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= 5.46D-12 DEPred=-7.61D-12 R=-7.17D-01 Trust test=-7.17D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-7.58682487D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45981 0.54019 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 -0.00000 0.00000 3.34340 R2 3.17624 -0.00000 -0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 -0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 -0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 -0.00000 0.00000 2.55209 R10 2.49431 -0.00000 -0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 -0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 -0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 -0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 -0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 -0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 -0.00000 0.00000 2.06049 R30 2.58835 -0.00000 -0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 -0.00000 0.00000 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-0.00361 D95 -0.00101 -0.00000 -0.00000 0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 -0.00000 0.00000 3.14086 D97 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 -0.00000 0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 -0.00000 0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.462048D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200605 5.357296 7.722657 2 9 0 -0.349915 7.417953 1.469608 3 9 0 2.952301 10.149495 4.814116 4 8 0 2.729740 5.925648 5.047759 5 1 0 1.785129 5.732435 4.980047 6 7 0 5.158138 6.088280 1.631981 7 7 0 4.906019 8.150114 2.525589 8 7 0 4.745843 7.199219 3.471112 9 7 0 1.882675 7.727844 8.746253 10 7 0 -0.105230 9.146648 15.942549 11 6 0 5.151700 7.433662 1.444592 12 6 0 4.894489 5.980068 2.920978 13 6 0 4.414072 7.549000 4.828426 14 6 0 2.914218 7.317102 5.135081 15 6 0 2.014236 8.094531 4.123089 16 6 0 1.193726 7.391113 3.236050 17 6 0 0.433834 8.105583 2.322583 18 6 0 0.417231 9.501106 2.306405 19 6 0 1.256600 10.199063 3.160034 20 6 0 2.045122 9.486323 4.023919 21 6 0 2.562531 7.842268 6.470885 22 6 0 2.206052 7.121808 7.593365 23 6 0 1.769412 5.504773 9.340495 24 6 0 1.643081 6.851460 9.725531 25 6 0 1.270720 7.321067 11.068398 26 6 0 1.070108 6.427766 12.128687 27 6 0 0.716154 6.893109 13.384921 28 6 0 0.558538 8.268833 13.596119 29 6 0 0.758850 9.171483 12.542725 30 6 0 1.112054 8.695794 11.291386 31 6 0 0.192531 8.752922 14.890561 32 1 0 5.339635 7.900381 0.486930 33 1 0 4.803690 5.067491 3.491977 34 1 0 1.168352 6.308366 3.198593 35 1 0 -0.298577 9.996207 1.649605 36 1 0 2.576517 8.920320 6.595971 37 1 0 1.619099 4.621715 9.947162 38 1 0 1.191621 5.359519 11.987064 39 1 0 0.562567 6.197426 14.202338 40 1 0 0.636440 10.235969 12.710062 41 1 0 1.268392 9.385568 10.469747 42 1 0 4.668003 8.597185 4.970537 43 1 0 4.998702 6.932084 5.515107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060601 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785334 4.951203 4.236155 0.000000 5 H 2.799154 4.441009 4.571678 0.966543 0.000000 6 N 6.810116 5.668602 5.611164 4.194175 4.765853 7 N 6.490656 5.410730 3.612740 4.005719 4.648601 8 N 5.286450 5.479107 3.704670 2.858754 3.632378 9 N 2.601601 7.617746 4.740274 4.200511 4.263272 10 N 9.340379 14.577869 11.584309 11.709327 11.636441 11 C 7.241158 5.501695 4.854564 4.595956 5.169857 12 C 5.540846 5.628300 4.973951 3.035177 3.737540 13 C 4.252009 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617725 2.362279 2.463943 2.523165 16 C 5.027908 2.346032 3.632018 2.790917 2.478405 17 C 6.311526 1.347095 4.089987 4.177306 3.810504 18 C 7.048926 2.372398 3.624307 5.064249 4.818960 19 C 6.719478 3.629464 2.369356 4.898543 4.852067 20 C 5.545602 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803030 2.867072 2.393048 2.697841 22 C 1.769251 6.642369 4.177081 2.860971 2.989476 23 C 1.680796 8.372734 6.592479 4.418930 4.366416 24 C 2.560246 8.511946 6.059133 4.890757 4.877706 25 C 3.989369 9.735123 7.067090 6.350120 6.313191 26 C 4.673011 10.798746 8.420028 7.290133 7.217881 27 C 6.051739 11.974416 9.437325 8.631267 8.551712 28 C 6.758031 12.190224 9.294653 9.125738 9.065017 29 C 6.313457 11.265796 8.093154 8.402046 8.371046 30 C 5.006630 10.011871 6.888744 7.019509 7.004822 31 C 8.181777 13.498088 10.540470 10.550434 10.482271 32 H 8.287131 5.793908 5.429771 5.613581 6.125570 33 H 4.975811 6.014507 5.567985 2.730963 3.430483 34 H 4.736796 2.554546 4.532843 2.450270 1.971215 35 H 8.040359 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091036 2.197065 3.374685 3.660617 37 H 2.414053 9.141383 7.660414 5.190175 5.092495 38 H 4.382148 10.827297 8.803128 7.130236 7.041989 39 H 6.736116 12.823601 10.462715 9.411526 9.314587 40 H 7.149983 11.630215 8.229013 9.037237 9.019669 41 H 4.964121 9.353765 5.950235 6.595797 6.614318 42 H 4.915191 6.231099 2.319002 3.301506 4.064215 43 H 3.896484 6.723826 3.876968 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001856 6.929328 6.025304 0.000000 10 N 15.551495 14.356897 13.522652 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786721 14.303346 13 C 3.592297 2.430310 1.440389 4.667904 12.103730 14 C 4.337844 3.386832 2.477406 3.778009 11.369505 15 C 4.484951 3.304165 2.947598 4.639549 12.053991 16 C 4.470680 3.855121 3.565055 5.563306 12.892800 17 C 5.183194 4.477012 4.553465 6.595860 13.670328 18 C 5.880342 4.692807 5.039058 6.838393 13.650751 19 C 5.869879 4.233081 4.612011 6.140419 12.897862 20 C 5.192199 3.495022 3.581946 5.041733 12.115821 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833489 4.842469 1.342015 8.896677 23 C 8.440683 7.954814 6.795583 2.303909 7.769469 24 C 8.856840 8.010770 6.990410 1.335829 6.853888 25 C 10.279968 9.321067 8.355243 2.435634 5.383617 26 C 11.269786 10.483329 9.437149 3.713668 4.829004 27 C 12.590098 11.707268 10.705872 4.855388 3.506361 28 C 13.001989 11.894171 11.008786 5.056402 2.591694 29 C 12.161588 10.889684 10.103470 4.214294 3.507998 30 C 10.792314 9.567191 8.752191 2.829927 4.828908 31 C 14.406509 13.246618 12.391548 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573981 13.991203 34 H 4.291981 4.220797 3.696800 5.770764 13.118166 35 H 6.711777 5.591353 6.048736 7.763102 14.319475 36 H 6.271078 4.752663 4.175273 2.554825 9.726330 37 H 9.155209 8.850604 7.639325 3.340612 7.706684 38 H 11.112700 10.540573 9.409486 4.073005 5.627612 39 H 13.384508 12.610513 11.561255 5.818396 3.488867 40 H 12.663844 11.238486 10.557804 4.853408 3.490797 41 H 10.203349 8.824303 8.115028 2.468971 5.647608 42 H 4.204853 2.496856 2.051497 4.771776 11.977926 43 H 3.976944 3.229458 2.076828 4.558856 11.818882 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769865 2.560141 1.561567 0.000000 16 C 4.344732 3.973156 3.596001 2.563570 1.398167 17 C 4.845680 4.977282 4.736173 3.831991 2.395750 18 C 5.237580 5.728983 5.113320 4.359612 2.798074 19 C 5.075627 5.575957 4.447021 3.867067 2.435270 20 C 4.529589 4.650720 3.164234 2.587571 1.395662 21 C 5.668719 4.637634 2.492365 1.477787 2.424131 22 C 6.825065 5.510214 3.564090 2.565697 3.609127 23 C 8.803736 7.155572 5.615323 4.720236 5.829932 24 C 9.012398 7.591635 5.669796 4.785900 5.750682 25 C 10.377491 9.017230 6.990698 6.156732 7.027686 26 C 11.481338 9.980392 8.107594 7.287125 8.231591 27 C 12.749028 11.304257 9.344431 8.548164 9.429208 28 C 13.017460 11.747236 9.604985 8.834262 9.585809 29 C 12.061746 10.948363 8.689276 7.934578 8.580565 30 C 10.717793 9.578399 7.347674 6.561150 7.249823 31 C 14.391938 13.155533 10.978042 10.229298 10.940317 32 H 1.081787 3.132148 4.452946 5.275241 4.931291 33 H 3.148279 1.080315 2.845310 3.366103 4.164412 34 H 4.495540 3.750859 3.837999 2.795637 2.181880 35 H 6.026126 6.686830 6.188925 5.445016 3.883761 36 H 5.947977 5.246299 2.895055 2.195119 2.667065 37 H 9.627046 7.870233 6.525514 5.665560 6.792379 38 H 11.451114 9.812759 8.150099 7.331381 8.366546 39 H 13.614276 12.086434 10.224044 9.433933 10.358456 40 H 12.455974 11.492164 9.143877 8.431393 8.956572 41 H 10.017157 9.040460 6.715116 5.953650 6.519442 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670021 4.969602 4.268685 2.993037 22 C 4.481464 5.647098 6.067362 5.479542 4.284597 23 C 6.415134 7.602570 8.202286 7.778010 6.647912 24 C 6.527366 7.605179 7.972877 7.379808 6.293847 25 C 7.833039 8.820721 9.069373 8.415776 7.410311 26 C 8.945519 9.968932 10.312560 9.731095 8.717378 27 C 10.172298 11.132166 11.385276 10.759634 9.804043 28 C 10.416567 11.275408 11.357645 10.636021 9.763156 29 C 9.485412 10.280715 10.247322 9.451909 8.621118 30 C 8.160717 9.013754 9.047717 8.270405 7.369642 31 C 11.776440 12.586952 12.608380 11.867132 11.047799 32 H 5.000558 5.242005 5.486608 5.394497 5.087172 33 H 4.300763 5.449140 6.348507 6.247004 5.236290 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837376 3.896541 2.686669 37 H 7.272519 8.466192 9.145168 8.792231 7.676634 38 H 8.983742 10.075580 10.557821 10.066870 9.009475 39 H 11.049105 12.032715 12.347010 11.765512 10.798844 40 H 9.907606 10.605626 10.431881 9.570214 8.831502 41 H 7.503985 8.289218 8.208409 7.354850 6.493239 42 H 4.066160 5.018120 5.097424 4.181101 2.926800 43 H 4.458997 5.692744 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019873 4.726649 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403886 3.775190 2.420118 28 C 7.413967 6.329536 5.216951 4.262233 2.791923 29 C 6.472042 5.549030 4.971949 3.755124 2.420680 30 C 5.105843 4.165289 3.797462 2.476987 1.401704 31 C 8.794154 7.743634 6.621198 5.691853 4.221567 32 H 6.597227 7.805571 9.842309 10.005823 11.351614 33 H 4.647157 5.271558 6.603273 7.213126 8.658097 34 H 3.873563 4.588304 6.223343 6.566677 7.935356 35 H 6.005842 7.061418 9.143268 8.881444 9.916286 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240861 2.943643 38 H 6.202554 4.841418 2.712798 2.746677 2.167458 39 H 8.153572 6.872704 5.057051 4.651567 3.403768 40 H 6.954636 6.192113 5.917924 4.623381 3.405000 41 H 4.477440 3.778543 4.072689 2.667574 2.149547 42 H 2.693317 3.888081 6.087806 5.899804 7.096050 43 H 2.770718 3.486266 5.205682 5.384642 6.699866 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487112 13.738608 13.958706 12.959224 11.629334 33 H 9.506984 10.858691 11.417688 10.729377 9.360745 34 H 8.931433 10.213114 10.598295 9.781511 8.437790 35 H 11.154292 12.180991 12.101143 10.975354 9.830814 36 H 6.252443 7.325324 7.314283 6.223414 4.923615 37 H 2.884833 4.218142 5.266986 5.308235 4.319971 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300021 9.451077 9.560135 8.541039 7.253113 43 H 7.708933 8.959672 9.316905 8.507566 7.182069 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836390 4.164470 0.000000 34 H 11.984582 5.223718 3.852470 0.000000 35 H 13.308263 6.126479 7.329373 4.260448 0.000000 36 H 8.632012 6.781997 5.425806 4.510811 5.821532 37 H 6.598421 10.681200 7.211779 6.970736 10.070358 38 H 4.576424 12.486597 9.235737 8.839575 11.427275 39 H 2.672291 14.623025 11.574788 11.020966 13.143189 40 H 2.674147 13.303382 11.360115 10.304224 11.102497 41 H 4.593617 10.882896 8.934953 7.896130 8.979041 42 H 10.883979 4.586868 3.829267 4.541590 6.136186 43 H 10.691767 5.131900 2.758222 4.519607 7.238240 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607656 2.210948 0.000000 39 H 8.326282 4.658932 2.450558 0.000000 40 H 6.548048 6.333962 4.960918 4.306063 0.000000 41 H 4.115068 4.805245 4.303163 4.959302 2.478216 42 H 2.668477 7.061656 8.473451 10.384586 8.879153 43 H 3.314865 6.033460 7.671575 9.781974 9.039489 41 42 43 41 H 0.000000 42 H 6.513081 0.000000 43 H 6.669577 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6474022855 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000034 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 7. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2026 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 7. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2988 859. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000170 0.000000070 0.000000190 2 9 -0.000001531 -0.000000404 0.000000718 3 9 -0.000000507 -0.000000188 -0.000000428 4 8 -0.000000563 -0.000000174 -0.000000016 5 1 -0.000000591 -0.000000157 0.000000264 6 7 -0.000001518 -0.000000516 -0.000000719 7 7 -0.000001216 -0.000000451 -0.000000811 8 7 -0.000000975 -0.000000348 -0.000000693 9 7 0.000000514 0.000000159 0.000000073 10 7 0.000002574 0.000000829 0.000000493 11 6 -0.000001537 -0.000000557 -0.000000826 12 6 -0.000001160 -0.000000413 -0.000000626 13 6 -0.000000584 -0.000000237 -0.000000635 14 6 -0.000000508 -0.000000163 -0.000000190 15 6 -0.000000764 -0.000000252 0.000000004 16 6 -0.000001030 -0.000000289 0.000000293 17 6 -0.000001274 -0.000000343 0.000000441 18 6 -0.000001246 -0.000000357 0.000000324 19 6 -0.000000994 -0.000000271 0.000000020 20 6 -0.000000770 -0.000000268 -0.000000134 21 6 -0.000000119 -0.000000051 -0.000000134 22 6 0.000000178 0.000000053 0.000000034 23 6 0.000000633 0.000000219 0.000000281 24 6 0.000000775 0.000000258 0.000000202 25 6 0.000001158 0.000000382 0.000000272 26 6 0.000001429 0.000000473 0.000000400 27 6 0.000001794 0.000000573 0.000000460 28 6 0.000001895 0.000000604 0.000000387 29 6 0.000001631 0.000000532 0.000000242 30 6 0.000001267 0.000000396 0.000000192 31 6 0.000002258 0.000000749 0.000000491 32 1 -0.000001794 -0.000000632 -0.000000915 33 1 -0.000001023 -0.000000365 -0.000000522 34 1 -0.000001074 -0.000000292 0.000000389 35 1 -0.000001412 -0.000000389 0.000000486 36 1 -0.000000053 -0.000000037 -0.000000230 37 1 0.000000776 0.000000280 0.000000404 38 1 0.000001363 0.000000463 0.000000463 39 1 0.000002004 0.000000666 0.000000570 40 1 0.000001698 0.000000542 0.000000206 41 1 0.000001049 0.000000327 0.000000102 42 1 -0.000000518 -0.000000231 -0.000000788 43 1 -0.000000407 -0.000000193 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002574 RMS 0.000000790 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 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= -7.73D-12 DEPred=-7.46D-12 R= 1.04D+00 Trust test= 1.04D+00 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.59619722D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 -0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65761 0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 -0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 -0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 -0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 -0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09312 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 -0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 -0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 -0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 -0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 -0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 -0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 -0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 -0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10554 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00000 0.00000 3.13751 D5 -2.86446 -0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 0.00000 0.00000 -0.00000 -0.00000 1.31340 D8 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-3.10807 0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08496 0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 -0.00000 0.00000 -0.00000 -0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 -0.00000 -0.00000 3.05114 D69 3.06302 0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08270 -0.00000 0.00000 0.00000 0.00000 0.08270 D72 -3.11815 -0.00000 0.00000 0.00000 0.00000 -3.11815 D73 -3.06582 -0.00000 0.00000 0.00000 0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D76 3.13500 0.00000 0.00000 0.00000 0.00000 3.13500 D77 -3.13212 0.00000 0.00000 -0.00000 -0.00000 -3.13213 D78 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D79 -3.09281 -0.00000 0.00000 -0.00004 -0.00004 -3.09286 D80 0.04959 -0.00000 0.00000 -0.00004 -0.00004 0.04955 D81 0.05905 -0.00000 0.00000 -0.00004 -0.00004 0.05901 D82 -3.08173 -0.00000 0.00000 -0.00004 -0.00004 -3.08177 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00000 -0.00000 -3.13516 D87 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00000 0.00000 3.13672 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 -0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.697151D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200621 5.357295 7.722661 2 9 0 -0.349925 7.417934 1.469623 3 9 0 2.952295 10.149495 4.814113 4 8 0 2.729754 5.925646 5.047762 5 1 0 1.785144 5.732429 4.980052 6 7 0 5.158139 6.088293 1.631974 7 7 0 4.906014 8.150125 2.525584 8 7 0 4.745845 7.199229 3.471107 9 7 0 1.882680 7.727843 8.746254 10 7 0 -0.105242 9.146653 15.942542 11 6 0 5.151695 7.433675 1.444586 12 6 0 4.894494 5.980079 2.920972 13 6 0 4.414077 7.549008 4.828422 14 6 0 2.914225 7.317102 5.135082 15 6 0 2.014235 8.094526 4.123093 16 6 0 1.193724 7.391103 3.236058 17 6 0 0.433825 8.105568 2.322593 18 6 0 0.417217 9.501091 2.306414 19 6 0 1.256586 10.199053 3.160038 20 6 0 2.045114 9.486317 4.023921 21 6 0 2.562539 7.842267 6.470886 22 6 0 2.206061 7.121806 7.593367 23 6 0 1.769425 5.504772 9.340497 24 6 0 1.643087 6.851459 9.725532 25 6 0 1.270721 7.321067 11.068397 26 6 0 1.070063 6.427764 12.128676 27 6 0 0.716106 6.893108 13.384908 28 6 0 0.558533 8.268835 13.596115 29 6 0 0.758891 9.171488 12.542732 30 6 0 1.112097 8.695798 11.291395 31 6 0 0.192522 8.752927 14.890556 32 1 0 5.339624 7.900396 0.486923 33 1 0 4.803701 5.067501 3.491970 34 1 0 1.168355 6.308355 3.198602 35 1 0 -0.298597 9.996189 1.649616 36 1 0 2.576521 8.920319 6.595972 37 1 0 1.619116 4.621714 9.947166 38 1 0 1.191538 5.359514 11.987046 39 1 0 0.562481 6.197423 14.202317 40 1 0 0.636514 10.235976 12.710076 41 1 0 1.268471 9.385572 10.469764 42 1 0 4.668003 8.597193 4.970532 43 1 0 4.998712 6.932094 5.515101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060595 0.000000 3 F 5.655956 5.436147 0.000000 4 O 2.785335 4.951204 4.236155 0.000000 5 H 2.799152 4.441008 4.571679 0.966543 0.000000 6 N 6.810120 5.668604 5.611160 4.194176 4.765854 7 N 6.490659 5.410734 3.612736 4.005720 4.648601 8 N 5.286454 5.479109 3.704667 2.858754 3.632378 9 N 2.601601 7.617738 4.740275 4.200511 4.263270 10 N 9.340380 14.577851 11.584307 11.709327 11.636438 11 C 7.241161 5.501699 4.854560 4.595957 5.169857 12 C 5.540851 5.628301 4.973947 3.035177 3.737540 13 C 4.252012 5.830474 2.983211 2.349544 3.199100 14 C 3.323498 4.909219 2.850775 1.406344 1.951934 15 C 4.525932 3.617724 2.362279 2.463943 2.523165 16 C 5.027904 2.346032 3.632018 2.790917 2.478404 17 C 6.311522 1.347095 4.089987 4.177307 3.810504 18 C 7.048922 2.372398 3.624307 5.064249 4.818960 19 C 6.719475 3.629463 2.369356 4.898543 4.852067 20 C 5.545600 4.066800 1.373748 3.767673 3.882454 21 C 2.805888 5.803028 2.867073 2.393048 2.697841 22 C 1.769250 6.642364 4.177082 2.860972 2.989474 23 C 1.680796 8.372724 6.592480 4.418931 4.366413 24 C 2.560247 8.511935 6.059134 4.890758 4.877704 25 C 3.989369 9.735109 7.067090 6.350120 6.313189 26 C 4.673012 10.798714 8.420031 7.290134 7.217871 27 C 6.051740 11.974385 9.437326 8.631267 8.551704 28 C 6.758032 12.190207 9.294651 9.125738 9.065015 29 C 6.313457 11.265797 8.093150 8.402046 8.371049 30 C 5.006630 10.011876 6.888740 7.019509 7.004827 31 C 8.181778 13.498070 10.540468 10.550434 10.482268 32 H 8.287134 5.793913 5.429766 5.613582 6.125570 33 H 4.975817 6.014506 5.567982 2.730963 3.430482 34 H 4.736791 2.554546 4.532843 2.450270 1.971213 35 H 8.040354 2.585040 4.539365 6.106358 5.797708 36 H 3.755778 6.091034 2.197066 3.374685 3.660617 37 H 2.414053 9.141373 7.660415 5.190175 5.092492 38 H 4.382149 10.827252 8.803133 7.130237 7.041974 39 H 6.736117 12.823558 10.462718 9.411526 9.314575 40 H 7.149984 11.630228 8.229006 9.037237 9.019676 41 H 4.964121 9.353788 5.950229 6.595797 6.614329 42 H 4.915193 6.231101 2.319000 3.301506 4.064215 43 H 3.896489 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001858 6.929329 6.025307 0.000000 10 N 15.551499 14.356898 13.522655 7.599436 0.000000 11 C 1.358385 1.319931 2.080016 8.005457 15.516456 12 C 1.320126 2.205802 1.345761 6.786724 14.303351 13 C 3.592297 2.430310 1.440389 4.667907 12.103734 14 C 4.337844 3.386832 2.477406 3.778009 11.369505 15 C 4.484950 3.304165 2.947598 4.639546 12.053985 16 C 4.470681 3.855124 3.565056 5.563300 12.892789 17 C 5.183194 4.477015 4.553466 6.595853 13.670313 18 C 5.880340 4.692807 5.039057 6.838387 13.650736 19 C 5.869876 4.233079 4.612010 6.140414 12.897850 20 C 5.192196 3.495020 3.581944 5.041731 12.115814 21 C 5.764429 4.599137 3.765501 2.377520 9.926266 22 C 6.732096 5.833490 4.842471 1.342015 8.896677 23 C 8.440688 7.954818 6.795587 2.303909 7.769471 24 C 8.856844 8.010772 6.990414 1.335829 6.853889 25 C 10.279972 9.321070 8.355247 2.435633 5.383617 26 C 11.269799 10.483340 9.437163 3.713668 4.829004 27 C 12.590109 11.707277 10.705885 4.855388 3.506361 28 C 13.001993 11.894173 11.008789 5.056402 2.591694 29 C 12.161584 10.889677 10.103465 4.214293 3.507998 30 C 10.792309 9.567183 8.752185 2.829925 4.828909 31 C 14.406513 13.246619 12.391551 6.454447 1.162050 32 H 2.151231 2.099171 3.122429 8.955265 16.433986 33 H 2.151099 3.232173 2.132615 6.573985 13.991210 34 H 4.291984 4.220801 3.696803 5.770758 13.118155 35 H 6.711775 5.591354 6.048736 7.763094 14.319456 36 H 6.271076 4.752662 4.175272 2.554824 9.726328 37 H 9.155214 8.850607 7.639329 3.340613 7.706688 38 H 11.112720 10.540593 9.409509 4.073008 5.627612 39 H 13.384525 12.610528 11.561273 5.818396 3.488867 40 H 12.663834 11.238473 10.557792 4.853406 3.490798 41 H 10.203337 8.824286 8.115012 2.468969 5.647608 42 H 4.204853 2.496856 2.051497 4.771778 11.977929 43 H 3.976945 3.229458 2.076828 4.558862 11.818890 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257512 1.548347 0.000000 15 C 4.177891 3.769864 2.560141 1.561567 0.000000 16 C 4.344735 3.973156 3.596002 2.563570 1.398167 17 C 4.845682 4.977282 4.736174 3.831991 2.395749 18 C 5.237579 5.728981 5.113321 4.359612 2.798073 19 C 5.075624 5.575955 4.447021 3.867067 2.435270 20 C 4.529586 4.650717 3.164234 2.587571 1.395662 21 C 5.668719 4.637635 2.492365 1.477787 2.424130 22 C 6.825066 5.510217 3.564092 2.565697 3.609125 23 C 8.803740 7.155577 5.615328 4.720236 5.829929 24 C 9.012401 7.591640 5.669801 4.785901 5.750678 25 C 10.377494 9.017235 6.990703 6.156732 7.027682 26 C 11.481349 9.980407 8.107609 7.287127 8.231581 27 C 12.749038 11.304270 9.344445 8.548165 9.429198 28 C 13.017461 11.747241 9.604989 8.834261 9.585803 29 C 12.061740 10.948360 8.689270 7.934576 8.580564 30 C 10.717786 9.578395 7.347667 6.561147 7.249823 31 C 14.391940 13.155538 10.978045 10.229298 10.940311 32 H 1.081787 3.132148 4.452946 5.275241 4.931290 33 H 3.148279 1.080315 2.845310 3.366102 4.164411 34 H 4.495544 3.750861 3.838000 2.795637 2.181880 35 H 6.026126 6.686829 6.188926 5.445016 3.883761 36 H 5.947975 5.246298 2.895054 2.195119 2.667064 37 H 9.627050 7.870239 6.525518 5.665560 6.792376 38 H 11.451133 9.812782 8.150125 7.331385 8.366533 39 H 13.614291 12.086453 10.224064 9.433935 10.358444 40 H 12.455963 11.492154 9.143863 8.431389 8.956573 41 H 10.017143 9.040447 6.715098 5.953646 6.519448 42 H 3.744333 3.331859 1.087827 2.177487 2.830780 43 H 4.104154 2.765267 1.092661 2.153540 3.492283 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541372 4.670020 4.969601 4.268685 2.993036 22 C 4.481460 5.647093 6.067358 5.479540 4.284595 23 C 6.415127 7.602562 8.202278 7.778005 6.647909 24 C 6.527359 7.605170 7.972868 7.379803 6.293844 25 C 7.833030 8.820710 9.069362 8.415768 7.410306 26 C 8.945500 9.968906 10.312536 9.731079 8.717370 27 C 10.172280 11.132141 11.385252 10.759618 9.804034 28 C 10.416557 11.275394 11.357631 10.636011 9.763150 29 C 9.485412 10.280715 10.247322 9.451907 8.621116 30 C 8.160719 9.013758 9.047720 8.270407 7.369642 31 C 11.776429 12.586937 12.608365 11.867122 11.047793 32 H 5.000561 5.242007 5.486607 5.394494 5.087169 33 H 4.300762 5.449139 6.348505 6.247002 5.236288 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136302 1.090364 2.177412 3.374948 36 H 3.942036 4.849405 4.837375 3.896541 2.686669 37 H 7.272512 8.466184 9.145161 8.792227 7.676631 38 H 8.983715 10.075544 10.557787 10.066849 9.009465 39 H 11.049080 12.032681 12.346977 11.765490 10.798832 40 H 9.907613 10.605636 10.431890 9.570218 8.831502 41 H 7.503998 8.289236 8.208426 7.354861 6.493244 42 H 4.066162 5.018121 5.097425 4.181101 2.926800 43 H 4.458998 5.692745 6.155121 5.497531 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785180 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556026 1.470536 0.000000 26 C 6.019875 4.726650 3.019100 2.506587 1.400873 27 C 7.218997 5.984499 4.403887 3.775191 2.420118 28 C 7.413966 6.329535 5.216952 4.262233 2.791924 29 C 6.472039 5.549028 4.971951 3.755124 2.420680 30 C 5.105840 4.165287 3.797463 2.476987 1.401704 31 C 8.794153 7.743634 6.621199 5.691853 4.221568 32 H 6.597226 7.805572 9.842312 10.005826 11.351616 33 H 4.647158 5.271561 6.603281 7.213133 8.658103 34 H 3.873561 4.588300 6.223336 6.566669 7.935347 35 H 6.005840 7.061413 9.143260 8.881435 9.916273 36 H 1.085375 2.089661 4.455310 3.865958 4.925983 37 H 4.831825 3.483581 1.081864 2.240861 2.943645 38 H 6.202558 4.841420 2.712798 2.746678 2.167458 39 H 8.153574 6.872705 5.057052 4.651567 3.403768 40 H 6.954631 6.192111 5.917925 4.623381 3.405000 41 H 4.477435 3.778541 4.072691 2.667574 2.149547 42 H 2.693317 3.888082 6.087810 5.899808 7.096054 43 H 2.770719 3.486270 5.205690 5.384650 6.699875 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792184 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487122 13.738616 13.958707 12.959218 11.629327 33 H 9.507001 10.858706 11.417695 10.729376 9.360743 34 H 8.931413 10.213094 10.598285 9.781511 8.437792 35 H 11.154263 12.180961 12.101127 10.975354 9.830817 36 H 6.252445 7.325325 7.314282 6.223409 4.923611 37 H 2.884834 4.218144 5.266989 5.308239 4.319975 38 H 1.084423 2.128841 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876657 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300038 9.451091 9.560139 8.541030 7.253102 43 H 7.708957 8.959694 9.316913 8.507560 7.182061 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836398 4.164470 0.000000 34 H 11.984572 5.223723 3.852471 0.000000 35 H 13.308245 6.126478 7.329371 4.260448 0.000000 36 H 8.632010 6.781995 5.425806 4.510810 5.821532 37 H 6.598424 10.681204 7.211786 6.970728 10.070349 38 H 4.576424 12.486613 9.235762 8.839546 11.427235 39 H 2.672291 14.623038 11.574809 11.020941 13.143150 40 H 2.674147 13.303369 11.360108 10.304231 11.102508 41 H 4.593617 10.882883 8.934942 7.896143 8.979062 42 H 10.883982 4.586867 3.829267 4.541592 6.136187 43 H 10.691775 5.131900 2.758223 4.519608 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607661 2.210946 0.000000 39 H 8.326284 4.658933 2.450558 0.000000 40 H 6.548041 6.333966 4.960918 4.306063 0.000000 41 H 4.115060 4.805248 4.303163 4.959302 2.478216 42 H 2.668476 7.061659 8.473479 10.384607 8.879135 43 H 3.314866 6.033467 7.671614 9.782005 9.039473 41 42 43 41 H 0.000000 42 H 6.513056 0.000000 43 H 6.669553 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167520 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6475332110 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= 0.000038 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3284 332. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2506 1725. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000161 0.000000069 0.000000192 2 9 -0.000001518 -0.000000400 0.000000716 3 9 -0.000000516 -0.000000211 -0.000000447 4 8 -0.000000570 -0.000000196 -0.000000022 5 1 -0.000000571 -0.000000148 0.000000255 6 7 -0.000001516 -0.000000540 -0.000000721 7 7 -0.000001220 -0.000000470 -0.000000841 8 7 -0.000000963 -0.000000394 -0.000000690 9 7 0.000000539 0.000000174 0.000000016 10 7 0.000002575 0.000000836 0.000000514 11 6 -0.000001528 -0.000000490 -0.000000842 12 6 -0.000001168 -0.000000404 -0.000000597 13 6 -0.000000627 -0.000000245 -0.000000611 14 6 -0.000000473 -0.000000138 -0.000000162 15 6 -0.000000752 -0.000000254 0.000000027 16 6 -0.000001042 -0.000000263 0.000000266 17 6 -0.000001298 -0.000000360 0.000000431 18 6 -0.000001218 -0.000000357 0.000000327 19 6 -0.000000974 -0.000000313 0.000000050 20 6 -0.000000783 -0.000000208 -0.000000131 21 6 -0.000000124 -0.000000073 -0.000000171 22 6 0.000000183 0.000000091 0.000000058 23 6 0.000000623 0.000000220 0.000000278 24 6 0.000000733 0.000000237 0.000000260 25 6 0.000001171 0.000000391 0.000000286 26 6 0.000001447 0.000000470 0.000000388 27 6 0.000001801 0.000000630 0.000000486 28 6 0.000001900 0.000000608 0.000000376 29 6 0.000001601 0.000000519 0.000000286 30 6 0.000001252 0.000000385 0.000000192 31 6 0.000002265 0.000000727 0.000000427 32 1 -0.000001790 -0.000000634 -0.000000927 33 1 -0.000001026 -0.000000355 -0.000000513 34 1 -0.000001084 -0.000000299 0.000000396 35 1 -0.000001431 -0.000000393 0.000000481 36 1 -0.000000053 -0.000000031 -0.000000233 37 1 0.000000777 0.000000263 0.000000422 38 1 0.000001383 0.000000449 0.000000453 39 1 0.000002015 0.000000667 0.000000566 40 1 0.000001691 0.000000528 0.000000199 41 1 0.000001039 0.000000332 0.000000089 42 1 -0.000000502 -0.000000229 -0.000000790 43 1 -0.000000409 -0.000000188 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002575 RMS 0.000000790 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 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 DE= 1.86D-11 DEPred=-2.70D-12 R=-6.91D+00 Trust test=-6.91D+00 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-3.84299806D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 0.00000 0.00000 0.00000 0.00000 3.34340 R2 3.17624 -0.00000 0.00000 -0.00000 -0.00000 3.17624 R3 2.54564 -0.00000 0.00000 -0.00000 -0.00000 2.54564 R4 2.59601 -0.00000 0.00000 0.00000 0.00000 2.59601 R5 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 R6 2.65760 0.00000 0.00000 0.00000 0.00000 2.65761 R7 2.56698 0.00000 0.00000 0.00000 0.00000 2.56698 R8 2.49468 0.00000 0.00000 0.00000 0.00000 2.49468 R9 2.55209 0.00000 0.00000 0.00000 0.00000 2.55209 R10 2.49431 -0.00000 0.00000 -0.00000 -0.00000 2.49431 R11 2.54312 -0.00000 0.00000 -0.00000 -0.00000 2.54312 R12 2.72194 0.00000 0.00000 0.00000 0.00000 2.72194 R13 2.53604 -0.00000 0.00000 0.00000 0.00000 2.53604 R14 2.52435 0.00000 0.00000 0.00000 0.00000 2.52435 R15 2.19596 0.00000 0.00000 0.00000 0.00000 2.19596 R16 2.04428 0.00000 0.00000 0.00000 0.00000 2.04428 R17 2.04150 0.00000 0.00000 0.00000 0.00000 2.04150 R18 2.92595 -0.00000 0.00000 -0.00000 -0.00000 2.92595 R19 2.05569 0.00000 0.00000 0.00000 0.00000 2.05569 R20 2.06483 -0.00000 0.00000 0.00000 0.00000 2.06483 R21 2.95093 -0.00000 0.00000 -0.00000 -0.00000 2.95093 R22 2.79261 -0.00000 0.00000 0.00000 0.00000 2.79261 R23 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R24 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R25 2.62007 -0.00000 0.00000 0.00000 0.00000 2.62007 R26 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R27 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63752 R28 2.61873 0.00000 0.00000 0.00000 0.00000 2.61873 R29 2.06049 0.00000 0.00000 0.00000 0.00000 2.06049 R30 2.58835 -0.00000 0.00000 -0.00000 -0.00000 2.58835 R31 2.60899 0.00000 0.00000 -0.00000 -0.00000 2.60899 R32 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R33 2.65759 -0.00000 0.00000 -0.00000 -0.00000 2.65759 R34 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R35 2.77891 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2.25318 A8 1.95706 0.00000 0.00000 -0.00000 -0.00000 1.95705 A9 2.01031 -0.00000 0.00000 -0.00000 -0.00000 2.01031 A10 2.15149 0.00000 0.00000 -0.00000 -0.00000 2.15149 A11 2.12136 0.00000 0.00000 0.00000 0.00000 2.12136 A12 1.92511 -0.00000 0.00000 0.00000 0.00000 1.92511 A13 2.21694 0.00000 0.00000 0.00000 0.00000 2.21694 A14 2.14113 -0.00000 0.00000 -0.00000 -0.00000 2.14113 A15 1.95345 0.00000 0.00000 0.00000 0.00000 1.95345 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90907 A18 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A19 1.88522 -0.00000 0.00000 0.00000 0.00000 1.88522 A20 1.91456 -0.00000 0.00000 -0.00000 -0.00000 1.91456 A21 1.83688 -0.00000 0.00000 -0.00000 -0.00000 1.83688 A22 1.95707 0.00000 0.00000 -0.00000 -0.00000 1.95707 A23 1.95683 0.00000 0.00000 -0.00000 -0.00000 1.95683 A24 1.93410 0.00000 0.00000 0.00000 0.00000 1.93410 A25 1.93513 0.00000 0.00000 -0.00000 -0.00000 1.93513 A26 1.84597 -0.00000 0.00000 0.00000 0.00000 1.84597 A27 2.09312 0.00000 0.00000 0.00000 0.00000 2.09313 A28 2.12912 -0.00000 0.00000 0.00000 0.00000 2.12912 A29 2.05965 -0.00000 0.00000 -0.00000 -0.00000 2.05965 A30 2.07187 0.00000 0.00000 0.00000 0.00000 2.07187 A31 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A32 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07061 A33 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12869 -0.00000 0.00000 -0.00000 -0.00000 2.12869 A36 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 A37 2.05873 -0.00000 0.00000 -0.00000 -0.00000 2.05873 A38 2.14123 0.00000 0.00000 0.00000 0.00000 2.14123 A39 2.06591 0.00000 0.00000 -0.00000 -0.00000 2.06591 A40 2.04334 -0.00000 0.00000 -0.00000 -0.00000 2.04334 A41 2.08490 0.00000 0.00000 0.00000 0.00000 2.08490 A42 2.15436 0.00000 0.00000 0.00000 0.00000 2.15436 A43 2.22801 0.00000 0.00000 0.00000 0.00000 2.22801 A44 2.04214 -0.00000 0.00000 -0.00000 -0.00000 2.04214 A45 2.01302 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A64 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A65 2.09196 -0.00000 0.00000 -0.00000 -0.00000 2.09196 A66 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A67 2.08800 -0.00000 0.00000 -0.00000 -0.00000 2.08800 A68 2.09443 0.00000 0.00000 0.00000 0.00000 2.09443 A69 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A70 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A71 2.07958 0.00000 0.00000 0.00000 0.00000 2.07958 A72 2.09806 0.00000 0.00000 0.00000 0.00000 2.09806 A73 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 A74 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D2 3.08072 -0.00000 0.00000 -0.00000 -0.00000 3.08072 D3 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00169 D4 3.13751 0.00000 0.00000 -0.00000 -0.00000 3.13751 D5 -2.86446 0.00000 0.00000 0.00000 0.00000 -2.86446 D6 -0.76025 0.00000 0.00000 0.00000 0.00000 -0.76025 D7 1.31340 -0.00000 0.00000 0.00000 0.00000 1.31340 D8 0.00213 -0.00000 0.00000 -0.00000 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1.01763 D45 0.10065 0.00000 0.00000 0.00000 0.00000 0.10065 D46 -3.03392 0.00000 0.00000 0.00000 0.00000 -3.03392 D47 -1.94677 0.00000 0.00000 0.00000 0.00000 -1.94677 D48 1.20185 0.00000 0.00000 0.00000 0.00000 1.20185 D49 2.23870 0.00000 0.00000 0.00000 0.00000 2.23870 D50 -0.89587 0.00000 0.00000 0.00000 0.00000 -0.89587 D51 -3.10981 0.00000 0.00000 -0.00000 -0.00000 -3.10981 D52 -0.02704 0.00000 0.00000 0.00000 0.00000 -0.02704 D53 -0.02174 0.00000 0.00000 -0.00000 -0.00000 -0.02174 D54 3.06102 0.00000 0.00000 0.00000 0.00000 3.06102 D55 0.05271 0.00000 0.00000 0.00000 0.00000 0.05271 D56 -3.12603 0.00000 0.00000 0.00000 0.00000 -3.12603 D57 -3.03419 0.00000 0.00000 0.00000 0.00000 -3.03418 D58 0.07026 -0.00000 0.00000 0.00000 0.00000 0.07026 D59 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D60 -0.05385 -0.00000 0.00000 -0.00000 -0.00000 -0.05385 D61 0.05274 -0.00000 0.00000 -0.00000 -0.00000 0.05274 D62 -3.13896 -0.00000 0.00000 -0.00000 -0.00000 -3.13896 D63 -3.10807 0.00000 0.00000 0.00000 0.00000 -3.10807 D64 0.08496 0.00000 0.00000 0.00000 0.00000 0.08496 D65 0.08437 -0.00000 0.00000 0.00000 0.00000 0.08437 D66 -3.00578 0.00000 0.00000 0.00000 0.00000 -3.00578 D67 -0.03646 0.00000 0.00000 0.00000 0.00000 -0.03646 D68 3.05114 -0.00000 0.00000 -0.00000 -0.00000 3.05114 D69 3.06302 -0.00000 0.00000 -0.00000 -0.00000 3.06302 D70 -0.04059 -0.00000 0.00000 -0.00000 -0.00000 -0.04059 D71 0.08270 0.00000 0.00000 -0.00000 -0.00000 0.08269 D72 -3.11815 -0.00000 0.00000 -0.00001 -0.00001 -3.11815 D73 -3.06582 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D74 0.01652 0.00000 0.00000 -0.00000 -0.00000 0.01652 D75 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D76 3.13500 0.00000 0.00000 -0.00000 -0.00000 3.13500 D77 -3.13213 -0.00000 0.00000 0.00001 0.00001 -3.13212 D78 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D79 -3.09286 0.00000 0.00000 0.00006 0.00006 -3.09279 D80 0.04955 0.00000 0.00000 0.00006 0.00006 0.04961 D81 0.05901 0.00000 0.00000 0.00006 0.00006 0.05907 D82 -3.08177 0.00000 0.00000 0.00006 0.00006 -3.08171 D83 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D84 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D85 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D86 -3.13516 0.00000 0.00000 0.00001 0.00001 -3.13515 D87 3.13885 -0.00000 0.00000 0.00000 0.00000 3.13885 D88 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D89 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D90 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D91 -0.00071 0.00000 0.00000 -0.00000 -0.00000 -0.00071 D92 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D93 3.13672 -0.00000 0.00000 -0.00000 -0.00000 3.13672 D94 -0.00360 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D95 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D96 3.14086 -0.00000 0.00000 0.00000 0.00000 3.14086 D97 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D98 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D102 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D103 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D104 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D105 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.921349D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200596 5.357297 7.722655 2 9 0 -0.349913 7.417962 1.469605 3 9 0 2.952306 10.149495 4.814117 4 8 0 2.729735 5.925648 5.047758 5 1 0 1.785124 5.732438 4.980043 6 7 0 5.158139 6.088274 1.631984 7 7 0 4.906021 8.150108 2.525590 8 7 0 4.745843 7.199215 3.471114 9 7 0 1.882673 7.727845 8.746253 10 7 0 -0.105225 9.146645 15.942551 11 6 0 5.151703 7.433656 1.444594 12 6 0 4.894488 5.980063 2.920981 13 6 0 4.414072 7.548997 4.828427 14 6 0 2.914216 7.317103 5.135081 15 6 0 2.014237 8.094534 4.123088 16 6 0 1.193726 7.391118 3.236048 17 6 0 0.433836 8.105590 2.322581 18 6 0 0.417236 9.501113 2.306405 19 6 0 1.256605 10.199068 3.160035 20 6 0 2.045125 9.486325 4.023920 21 6 0 2.562530 7.842268 6.470884 22 6 0 2.206048 7.121808 7.593364 23 6 0 1.769405 5.504774 9.340493 24 6 0 1.643078 6.851461 9.725530 25 6 0 1.270718 7.321068 11.068397 26 6 0 1.070129 6.427767 12.128692 27 6 0 0.716176 6.893109 13.384926 28 6 0 0.558540 8.268832 13.596120 29 6 0 0.758831 9.171481 12.542721 30 6 0 1.112033 8.695793 11.291382 31 6 0 0.192534 8.752920 14.890563 32 1 0 5.339639 7.900374 0.486931 33 1 0 4.803687 5.067487 3.491980 34 1 0 1.168350 6.308370 3.198590 35 1 0 -0.298572 9.996216 1.649605 36 1 0 2.576518 8.920320 6.595971 37 1 0 1.619087 4.621716 9.947160 38 1 0 1.191659 5.359522 11.987072 39 1 0 0.562606 6.197427 14.202347 40 1 0 0.636405 10.235966 12.710054 41 1 0 1.268354 9.385566 10.469739 42 1 0 4.668005 8.597181 4.970538 43 1 0 4.998700 6.932080 5.515108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060600 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799155 4.441008 4.571678 0.966543 0.000000 6 N 6.810115 5.668604 5.611166 4.194175 4.765852 7 N 6.490655 5.410730 3.612742 4.005718 4.648599 8 N 5.286450 5.479108 3.704671 2.858753 3.632377 9 N 2.601601 7.617748 4.740274 4.200511 4.263273 10 N 9.340378 14.577873 11.584311 11.709327 11.636443 11 C 7.241157 5.501696 4.854566 4.595955 5.169855 12 C 5.540845 5.628302 4.973952 3.035176 3.737539 13 C 4.252009 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617725 2.362279 2.463943 2.523165 16 C 5.027908 2.346032 3.632018 2.790917 2.478404 17 C 6.311526 1.347095 4.089987 4.177307 3.810503 18 C 7.048925 2.372398 3.624307 5.064249 4.818959 19 C 6.719477 3.629464 2.369356 4.898543 4.852066 20 C 5.545601 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803030 2.867072 2.393048 2.697842 22 C 1.769251 6.642369 4.177081 2.860971 2.989477 23 C 1.680796 8.372734 6.592479 4.418930 4.366417 24 C 2.560246 8.511947 6.059133 4.890757 4.877708 25 C 3.989368 9.735125 7.067090 6.350120 6.313194 26 C 4.673010 10.798757 8.420027 7.290133 7.217886 27 C 6.051738 11.974427 9.437325 8.631267 8.551717 28 C 6.758030 12.190227 9.294654 9.125738 9.065019 29 C 6.313456 11.265792 8.093156 8.402046 8.371045 30 C 5.006630 10.011865 6.888746 7.019509 7.004821 31 C 8.181777 13.498092 10.540471 10.550434 10.482273 32 H 8.287131 5.793909 5.429773 5.613580 6.125568 33 H 4.975810 6.014510 5.567986 2.730963 3.430483 34 H 4.736796 2.554546 4.532843 2.450270 1.971214 35 H 8.040357 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091036 2.197065 3.374685 3.660617 37 H 2.414053 9.141384 7.660414 5.190175 5.092497 38 H 4.382147 10.827315 8.803125 7.130236 7.041997 39 H 6.736115 12.823616 10.462714 9.411526 9.314594 40 H 7.149983 11.630206 8.229016 9.037237 9.019667 41 H 4.964121 9.353751 5.950239 6.595797 6.614314 42 H 4.915192 6.231099 2.319002 3.301506 4.064215 43 H 3.896484 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001855 6.929328 6.025304 0.000000 10 N 15.551494 14.356898 13.522651 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786720 14.303344 13 C 3.592297 2.430310 1.440389 4.667904 12.103729 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484952 3.304165 2.947599 4.639549 12.053993 16 C 4.470681 3.855121 3.565055 5.563307 12.892803 17 C 5.183196 4.477012 4.553466 6.595861 13.670332 18 C 5.880346 4.692808 5.039059 6.838393 13.650754 19 C 5.869883 4.233083 4.612013 6.140418 12.897864 20 C 5.192202 3.495024 3.581947 5.041733 12.115823 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833489 4.842468 1.342015 8.896677 23 C 8.440681 7.954814 6.795582 2.303909 7.769468 24 C 8.856839 8.010769 6.990409 1.335829 6.853888 25 C 10.279967 9.321067 8.355242 2.435634 5.383617 26 C 11.269781 10.483325 9.437143 3.713667 4.829004 27 C 12.590093 11.707264 10.705867 4.855387 3.506361 28 C 13.001988 11.894172 11.008785 5.056402 2.591694 29 C 12.161590 10.889688 10.103473 4.214295 3.507998 30 C 10.792317 9.567195 8.752195 2.829928 4.828908 31 C 14.406508 13.246618 12.391547 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433987 33 H 2.151099 3.232173 2.132615 6.573980 13.991200 34 H 4.291982 4.220796 3.696800 5.770765 13.118168 35 H 6.711782 5.591355 6.048738 7.763101 14.319478 36 H 6.271078 4.752664 4.175274 2.554825 9.726331 37 H 9.155208 8.850604 7.639325 3.340612 7.706682 38 H 11.112690 10.540565 9.409476 4.073004 5.627613 39 H 13.384501 12.610507 11.561247 5.818395 3.488867 40 H 12.663849 11.238494 10.557811 4.853409 3.490797 41 H 10.203355 8.824311 8.115036 2.468973 5.647608 42 H 4.204853 2.496857 2.051497 4.771776 11.977926 43 H 3.976944 3.229459 2.076828 4.558855 11.818879 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177893 3.769867 2.560141 1.561567 0.000000 16 C 4.344733 3.973158 3.596001 2.563570 1.398167 17 C 4.845681 4.977285 4.736174 3.831991 2.395750 18 C 5.237583 5.728986 5.113321 4.359612 2.798074 19 C 5.075631 5.575961 4.447022 3.867067 2.435271 20 C 4.529591 4.650722 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825065 5.510214 3.564090 2.565697 3.609127 23 C 8.803735 7.155570 5.615323 4.720236 5.829932 24 C 9.012397 7.591633 5.669795 4.785900 5.750682 25 C 10.377491 9.017228 6.990697 6.156732 7.027687 26 C 11.481333 9.980386 8.107587 7.287124 8.231594 27 C 12.749024 11.304251 9.344426 8.548164 9.429211 28 C 13.017459 11.747234 9.604984 8.834262 9.585810 29 C 12.061750 10.948366 8.689279 7.934580 8.580564 30 C 10.717796 9.578401 7.347679 6.561151 7.249822 31 C 14.391938 13.155531 10.978041 10.229299 10.940319 32 H 1.081787 3.132148 4.452946 5.275241 4.931292 33 H 3.148279 1.080315 2.845309 3.366103 4.164414 34 H 4.495539 3.750860 3.837999 2.795637 2.181880 35 H 6.026130 6.686834 6.188926 5.445016 3.883761 36 H 5.947978 5.246299 2.895055 2.195119 2.667065 37 H 9.627046 7.870232 6.525514 5.665560 6.792379 38 H 11.451106 9.812748 8.150088 7.331379 8.366550 39 H 13.614270 12.086426 10.224036 9.433932 10.358461 40 H 12.455981 11.492169 9.143884 8.431395 8.956570 41 H 10.017165 9.040467 6.715126 5.953652 6.519438 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670021 4.969602 4.268685 2.993036 22 C 4.481464 5.647098 6.067361 5.479541 4.284597 23 C 6.415134 7.602571 8.202285 7.778009 6.647911 24 C 6.527367 7.605180 7.972877 7.379808 6.293847 25 C 7.833041 8.820723 9.069374 8.415776 7.410311 26 C 8.945526 9.968940 10.312567 9.731099 8.717381 27 C 10.172305 11.132174 11.385283 10.759639 9.804046 28 C 10.416570 11.275410 11.357647 10.636023 9.763157 29 C 9.485410 10.280711 10.247318 9.451906 8.621117 30 C 8.160714 9.013749 9.047712 8.270402 7.369641 31 C 11.776442 12.586955 12.608383 11.867134 11.047801 32 H 5.000558 5.242006 5.486611 5.394501 5.087175 33 H 4.300765 5.449143 6.348510 6.247007 5.236292 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837375 3.896540 2.686669 37 H 7.272519 8.466192 9.145168 8.792230 7.676634 38 H 8.983752 10.075593 10.557832 10.066877 9.009479 39 H 11.049114 12.032727 12.347021 11.765519 10.798847 40 H 9.907601 10.605618 10.431873 9.570208 8.831500 41 H 7.503977 8.289206 8.208396 7.354842 6.493235 42 H 4.066160 5.018120 5.097424 4.181102 2.926801 43 H 4.458997 5.692744 6.155121 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019872 4.726648 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403885 3.775190 2.420118 28 C 7.413967 6.329536 5.216950 4.262233 2.791923 29 C 6.472043 5.549030 4.971949 3.755124 2.420680 30 C 5.105844 4.165289 3.797461 2.476987 1.401704 31 C 8.794154 7.743634 6.621197 5.691853 4.221567 32 H 6.597227 7.805571 9.842308 10.005823 11.351614 33 H 4.647157 5.271557 6.603271 7.213124 8.658094 34 H 3.873563 4.588304 6.223344 6.566678 7.935358 35 H 6.005841 7.061417 9.143267 8.881444 9.916287 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202551 4.841416 2.712797 2.746677 2.167458 39 H 8.153571 6.872703 5.057051 4.651567 3.403768 40 H 6.954638 6.192114 5.917923 4.623381 3.405000 41 H 4.477443 3.778544 4.072689 2.667574 2.149547 42 H 2.693318 3.888081 6.087806 5.899803 7.096049 43 H 2.770717 3.486266 5.205681 5.384640 6.699864 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487108 13.738605 13.958707 12.959228 11.629338 33 H 9.506977 10.858684 11.417685 10.729378 9.360747 34 H 8.931440 10.213120 10.598297 9.781508 8.437787 35 H 11.154301 12.180999 12.101145 10.975348 9.830807 36 H 6.252442 7.325323 7.314284 6.223416 4.923618 37 H 2.884832 4.218140 5.266984 5.308233 4.319970 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300015 9.451071 9.560135 8.541044 7.253119 43 H 7.708923 8.959663 9.316902 8.507570 7.182075 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836387 4.164470 0.000000 34 H 11.984585 5.223717 3.852472 0.000000 35 H 13.308265 6.126483 7.329377 4.260448 0.000000 36 H 8.632013 6.781998 5.425806 4.510811 5.821532 37 H 6.598419 10.681200 7.211778 6.970736 10.070356 38 H 4.576424 12.486589 9.235725 8.839586 11.427289 39 H 2.672291 14.623020 11.574779 11.020976 13.143202 40 H 2.674147 13.303388 11.360119 10.304219 11.102486 41 H 4.593617 10.882904 8.934959 7.896122 8.979026 42 H 10.883979 4.586868 3.829267 4.541590 6.136186 43 H 10.691765 5.131900 2.758222 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607654 2.210948 0.000000 39 H 8.326280 4.658931 2.450559 0.000000 40 H 6.548051 6.333960 4.960918 4.306063 0.000000 41 H 4.115072 4.805243 4.303163 4.959302 2.478216 42 H 2.668477 7.061656 8.473439 10.384577 8.879163 43 H 3.314865 6.033460 7.671559 9.781961 9.039498 41 42 43 41 H 0.000000 42 H 6.513094 0.000000 43 H 6.669590 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.6473408829 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ 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-113922.chk" B after Tr= -0.000056 0.000032 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37065675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 2145 1850. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3199 1140. Error on total polarization charges = 0.01013 SCF Done: E(RPBE1PBE) = -1753.10308915 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 0.000000188 0.000000070 0.000000158 2 9 -0.000001545 -0.000000403 0.000000725 3 9 -0.000000534 -0.000000187 -0.000000433 4 8 -0.000000559 -0.000000141 -0.000000008 5 1 -0.000000610 -0.000000165 0.000000278 6 7 -0.000001522 -0.000000523 -0.000000687 7 7 -0.000001207 -0.000000405 -0.000000783 8 7 -0.000000995 -0.000000317 -0.000000702 9 7 0.000000492 0.000000150 0.000000135 10 7 0.000002568 0.000000831 0.000000496 11 6 -0.000001553 -0.000000612 -0.000000798 12 6 -0.000001145 -0.000000428 -0.000000670 13 6 -0.000000526 -0.000000219 -0.000000650 14 6 -0.000000547 -0.000000227 -0.000000203 15 6 -0.000000795 -0.000000190 -0.000000048 16 6 -0.000001027 -0.000000327 0.000000320 17 6 -0.000001243 -0.000000348 0.000000456 18 6 -0.000001279 -0.000000341 0.000000321 19 6 -0.000000988 -0.000000272 0.000000013 20 6 -0.000000729 -0.000000303 -0.000000127 21 6 -0.000000109 -0.000000019 -0.000000081 22 6 0.000000176 0.000000021 -0.000000024 23 6 0.000000636 0.000000211 0.000000308 24 6 0.000000830 0.000000286 0.000000139 25 6 0.000001141 0.000000365 0.000000258 26 6 0.000001413 0.000000479 0.000000443 27 6 0.000001794 0.000000566 0.000000442 28 6 0.000001879 0.000000630 0.000000422 29 6 0.000001641 0.000000502 0.000000241 30 6 0.000001261 0.000000434 0.000000220 31 6 0.000002285 0.000000726 0.000000442 32 1 -0.000001798 -0.000000629 -0.000000906 33 1 -0.000001019 -0.000000365 -0.000000542 34 1 -0.000001059 -0.000000286 0.000000379 35 1 -0.000001392 -0.000000378 0.000000484 36 1 -0.000000053 -0.000000051 -0.000000227 37 1 0.000000773 0.000000289 0.000000387 38 1 0.000001348 0.000000476 0.000000477 39 1 0.000002004 0.000000665 0.000000569 40 1 0.000001700 0.000000542 0.000000202 41 1 0.000001053 0.000000324 0.000000103 42 1 -0.000000541 -0.000000234 -0.000000788 43 1 -0.000000407 -0.000000197 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002568 RMS 0.000000791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000019 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= -1.77D-11 DEPred=-5.92D-12 R= 3.00D+00 Trust test= 3.00D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00074 0.00304 0.00386 0.00506 0.00672 Eigenvalues --- 0.01158 0.01499 0.01575 0.01715 0.01802 Eigenvalues --- 0.01810 0.01854 0.01976 0.02074 0.02079 Eigenvalues --- 0.02114 0.02137 0.02140 0.02150 0.02183 Eigenvalues --- 0.02195 0.02201 0.02212 0.02222 0.02366 Eigenvalues --- 0.02386 0.02433 0.02492 0.02512 0.02564 Eigenvalues --- 0.02776 0.03839 0.04744 0.04970 0.05501 Eigenvalues --- 0.05775 0.06130 0.06762 0.07071 0.07384 Eigenvalues --- 0.07666 0.08540 0.09369 0.11692 0.12715 Eigenvalues --- 0.14979 0.15353 0.15781 0.15877 0.15987 Eigenvalues --- 0.16001 0.16006 0.16045 0.16082 0.16129 Eigenvalues --- 0.16186 0.16304 0.19041 0.21112 0.22083 Eigenvalues --- 0.22727 0.22992 0.23360 0.23682 0.23831 Eigenvalues --- 0.23867 0.24150 0.24282 0.24818 0.25019 Eigenvalues --- 0.25161 0.25676 0.25891 0.26612 0.26845 Eigenvalues --- 0.27637 0.28817 0.32291 0.33791 0.34349 Eigenvalues --- 0.34566 0.34710 0.34993 0.35259 0.35362 Eigenvalues --- 0.35369 0.35393 0.35451 0.35545 0.35819 Eigenvalues --- 0.35905 0.35946 0.36206 0.36558 0.40102 Eigenvalues --- 0.40588 0.40943 0.41227 0.42063 0.42539 Eigenvalues --- 0.43423 0.44263 0.44846 0.45714 0.46017 Eigenvalues --- 0.46687 0.46828 0.47102 0.47910 0.49070 Eigenvalues --- 0.50293 0.50818 0.51680 0.52547 0.52654 Eigenvalues --- 0.53620 0.54576 0.55118 0.56032 0.57378 Eigenvalues --- 0.60204 0.67010 1.26743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-6.39208746D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.41609782D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34340 -0.00000 0.00000 -0.00000 -0.00000 3.34340 R2 3.17624 0.00000 0.00000 0.00000 0.00000 3.17624 R3 2.54564 0.00000 0.00000 0.00000 0.00000 2.54564 R4 2.59601 0.00000 0.00000 -0.00000 -0.00000 2.59601 R5 1.82650 0.00000 0.00000 0.00000 0.00000 1.82650 R6 2.65761 -0.00000 0.00000 -0.00000 -0.00000 2.65760 R7 2.56698 -0.00000 0.00000 -0.00000 -0.00000 2.56698 R8 2.49468 -0.00000 0.00000 -0.00000 -0.00000 2.49468 R9 2.55209 -0.00000 0.00000 -0.00000 -0.00000 2.55209 R10 2.49431 0.00000 0.00000 0.00000 0.00000 2.49431 R11 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 R12 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72194 R13 2.53604 0.00000 0.00000 -0.00000 -0.00000 2.53604 R14 2.52435 -0.00000 0.00000 -0.00000 -0.00000 2.52435 R15 2.19596 -0.00000 0.00000 -0.00000 -0.00000 2.19596 R16 2.04428 -0.00000 0.00000 -0.00000 -0.00000 2.04428 R17 2.04150 -0.00000 0.00000 -0.00000 -0.00000 2.04150 R18 2.92595 0.00000 0.00000 0.00000 0.00000 2.92595 R19 2.05569 -0.00000 0.00000 -0.00000 -0.00000 2.05569 R20 2.06483 0.00000 0.00000 -0.00000 -0.00000 2.06483 R21 2.95093 0.00000 0.00000 0.00000 0.00000 2.95093 R22 2.79261 0.00000 0.00000 -0.00000 -0.00000 2.79261 R23 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R24 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R25 2.62007 -0.00000 0.00000 -0.00000 -0.00000 2.62007 R26 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R27 2.63752 0.00000 0.00000 0.00000 0.00000 2.63752 R28 2.61873 0.00000 0.00000 -0.00000 -0.00000 2.61873 R29 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06049 R30 2.58835 0.00000 0.00000 0.00000 0.00000 2.58835 R31 2.60899 -0.00000 0.00000 0.00000 0.00000 2.60899 R32 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R33 2.65759 0.00000 0.00000 0.00000 0.00000 2.65759 R34 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R35 2.77891 0.00000 0.00000 0.00000 0.00000 2.77891 R36 2.64727 0.00000 0.00000 0.00000 0.00000 2.64727 R37 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R38 2.61845 -0.00000 0.00000 -0.00000 -0.00000 2.61845 R39 2.04926 -0.00000 0.00000 -0.00000 -0.00000 2.04926 R40 2.64701 0.00000 0.00000 -0.00000 -0.00000 2.64701 R41 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R42 2.64868 0.00000 0.00000 -0.00000 -0.00000 2.64868 R43 2.70164 -0.00000 0.00000 -0.00000 -0.00000 2.70164 R44 2.61635 -0.00000 0.00000 -0.00000 -0.00000 2.61635 R45 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A1 1.55442 -0.00000 0.00000 0.00000 0.00000 1.55442 A2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 A3 1.78742 -0.00000 0.00000 -0.00000 -0.00000 1.78742 A4 1.78573 -0.00000 0.00000 -0.00000 -0.00000 1.78573 A5 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A6 2.11307 -0.00000 0.00000 -0.00000 -0.00000 2.11306 A7 2.25318 0.00000 0.00000 0.00000 0.00000 2.25318 A8 1.95705 -0.00000 0.00000 0.00000 0.00000 1.95706 A9 2.01031 0.00000 0.00000 0.00000 0.00000 2.01031 A10 2.15149 -0.00000 0.00000 0.00000 0.00000 2.15149 A11 2.12136 -0.00000 0.00000 -0.00000 -0.00000 2.12136 A12 1.92511 -0.00000 0.00000 -0.00000 -0.00000 1.92511 A13 2.21694 -0.00000 0.00000 -0.00000 -0.00000 2.21694 A14 2.14113 0.00000 0.00000 0.00000 0.00000 2.14113 A15 1.95345 -0.00000 0.00000 -0.00000 -0.00000 1.95345 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.90907 0.00000 0.00000 0.00000 0.00000 1.90907 A18 1.92257 -0.00000 0.00000 -0.00000 -0.00000 1.92257 A19 1.88522 0.00000 0.00000 -0.00000 -0.00000 1.88522 A20 1.91456 0.00000 0.00000 0.00000 0.00000 1.91456 A21 1.83688 0.00000 0.00000 0.00000 0.00000 1.83688 A22 1.95707 -0.00000 0.00000 0.00000 0.00000 1.95707 A23 1.95683 -0.00000 0.00000 0.00000 0.00000 1.95683 A24 1.93410 -0.00000 0.00000 -0.00000 -0.00000 1.93410 A25 1.93513 -0.00000 0.00000 0.00000 0.00000 1.93513 A26 1.84597 0.00000 0.00000 -0.00000 -0.00000 1.84597 A27 2.09313 -0.00000 0.00000 -0.00000 -0.00000 2.09312 A28 2.12912 0.00000 0.00000 -0.00000 -0.00000 2.12912 A29 2.05965 0.00000 0.00000 0.00000 0.00000 2.05965 A30 2.07187 -0.00000 0.00000 -0.00000 -0.00000 2.07187 A31 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A32 2.07061 0.00000 0.00000 0.00000 0.00000 2.07061 A33 2.06349 -0.00000 0.00000 -0.00000 -0.00000 2.06349 A34 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12869 0.00000 0.00000 0.00000 0.00000 2.12869 A36 2.08202 -0.00000 0.00000 -0.00000 -0.00000 2.08202 A37 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 A38 2.14123 -0.00000 0.00000 -0.00000 -0.00000 2.14123 A39 2.06591 -0.00000 0.00000 0.00000 0.00000 2.06591 A40 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A41 2.08490 -0.00000 0.00000 -0.00000 -0.00000 2.08490 A42 2.15436 -0.00000 0.00000 -0.00000 -0.00000 2.15436 A43 2.22801 -0.00000 0.00000 -0.00000 -0.00000 2.22801 A44 2.04214 0.00000 0.00000 0.00000 0.00000 2.04214 A45 2.01302 0.00000 0.00000 -0.00000 -0.00000 2.01302 A46 1.96802 0.00000 0.00000 -0.00000 -0.00000 1.96802 A47 2.19032 -0.00000 0.00000 0.00000 0.00000 2.19032 A48 2.12353 -0.00000 0.00000 -0.00000 -0.00000 2.12353 A49 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A50 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A51 2.23395 0.00000 0.00000 0.00000 0.00000 2.23395 A52 1.99480 0.00000 0.00000 -0.00000 -0.00000 1.99480 A53 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A54 2.18776 0.00000 0.00000 0.00000 0.00000 2.18776 A55 2.12209 0.00000 0.00000 0.00000 0.00000 2.12209 A56 2.07960 -0.00000 0.00000 -0.00000 -0.00000 2.07960 A57 2.08149 -0.00000 0.00000 -0.00000 -0.00000 2.08149 A58 2.10439 0.00000 0.00000 0.00000 0.00000 2.10439 A59 2.10979 0.00000 0.00000 0.00000 0.00000 2.10979 A60 2.06901 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A62 2.09922 0.00000 0.00000 -0.00000 -0.00000 2.09922 A63 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A64 2.09799 -0.00000 0.00000 -0.00000 -0.00000 2.09799 A65 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A66 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A67 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A68 2.09443 -0.00000 0.00000 -0.00000 -0.00000 2.09443 A69 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A70 2.10554 0.00000 0.00000 0.00000 0.00000 2.10555 A71 2.07958 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A72 2.09806 -0.00000 0.00000 -0.00000 -0.00000 2.09806 A73 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 A74 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 -0.00619 0.00000 0.00000 0.00000 0.00000 -0.00619 D2 3.08072 0.00000 0.00000 0.00000 0.00000 3.08072 D3 0.00169 -0.00000 0.00000 0.00000 0.00000 0.00169 D4 3.13751 -0.00000 0.00000 0.00001 0.00001 3.13751 D5 -2.86446 -0.00000 0.00000 -0.00000 -0.00000 -2.86446 D6 -0.76025 -0.00000 0.00000 -0.00000 -0.00000 -0.76025 D7 1.31340 0.00000 0.00000 -0.00000 -0.00000 1.31340 D8 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D9 3.13612 0.00000 0.00000 0.00000 0.00000 3.13612 D10 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D11 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D12 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D13 -3.10797 0.00000 0.00000 0.00000 0.00000 -3.10797 D14 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D15 -3.13258 -0.00000 0.00000 -0.00000 -0.00000 -3.13258 D16 0.00642 -0.00000 0.00000 -0.00000 -0.00000 0.00642 D17 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 D18 3.10576 -0.00000 0.00000 -0.00000 -0.00000 3.10576 D19 -0.03724 -0.00000 0.00000 -0.00000 -0.00000 -0.03724 D20 1.78166 -0.00000 0.00000 0.00000 0.00000 1.78166 D21 -0.33354 0.00000 0.00000 0.00000 0.00000 -0.33354 D22 -2.41290 -0.00000 0.00000 0.00000 0.00000 -2.41290 D23 -1.31351 -0.00000 0.00000 0.00000 0.00000 -1.31351 D24 2.85448 0.00000 0.00000 0.00000 0.00000 2.85448 D25 0.77512 -0.00000 0.00000 0.00000 0.00000 0.77512 D26 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00911 D27 -3.08017 -0.00000 0.00000 -0.00000 -0.00000 -3.08017 D28 -0.00793 0.00000 0.00000 0.00000 0.00000 -0.00793 D29 -3.14033 0.00000 0.00000 0.00000 0.00000 -3.14033 D30 1.14861 0.00000 0.00000 0.00000 0.00000 1.14861 D31 -0.97064 0.00000 0.00000 0.00000 0.00000 -0.97064 D32 -3.01505 0.00000 0.00000 0.00000 0.00000 -3.01504 D33 -3.04476 0.00000 0.00000 0.00000 0.00000 -3.04476 D34 1.11917 0.00000 0.00000 0.00000 0.00000 1.11917 D35 -0.92523 -0.00000 0.00000 0.00000 0.00000 -0.92523 D36 -0.95396 0.00000 0.00000 0.00000 0.00000 -0.95396 D37 -3.07321 0.00000 0.00000 0.00000 0.00000 -3.07321 D38 1.16557 -0.00000 0.00000 0.00000 0.00000 1.16557 D39 -0.04179 -0.00000 0.00000 0.00000 0.00000 -0.04179 D40 -3.12766 -0.00000 0.00000 0.00000 0.00000 -3.12766 D41 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 D42 -1.08076 0.00000 0.00000 0.00000 0.00000 -1.08076 D43 -2.17969 0.00000 0.00000 0.00000 0.00000 -2.17969 D44 1.01763 0.00000 0.00000 0.00000 0.00000 1.01763 D45 0.10065 -0.00000 0.00000 -0.00000 -0.00000 0.10065 D46 -3.03392 -0.00000 0.00000 -0.00000 -0.00000 -3.03392 D47 -1.94677 -0.00000 0.00000 -0.00001 -0.00001 -1.94677 D48 1.20185 -0.00000 0.00000 -0.00000 -0.00000 1.20185 D49 2.23870 -0.00000 0.00000 -0.00000 -0.00000 2.23870 D50 -0.89587 -0.00000 0.00000 -0.00000 -0.00000 -0.89587 D51 -3.10981 -0.00000 0.00000 0.00000 0.00000 -3.10981 D52 -0.02704 -0.00000 0.00000 -0.00000 -0.00000 -0.02704 D53 -0.02174 -0.00000 0.00000 0.00000 0.00000 -0.02174 D54 3.06102 -0.00000 0.00000 -0.00000 -0.00000 3.06102 D55 0.05271 -0.00000 0.00000 -0.00000 -0.00000 0.05271 D56 -3.12603 -0.00000 0.00000 -0.00000 -0.00000 -3.12603 D57 -3.03418 -0.00000 0.00000 -0.00000 -0.00000 -3.03419 D58 0.07026 0.00000 0.00000 -0.00000 -0.00000 0.07026 D59 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D60 -0.05385 0.00000 0.00000 0.00000 0.00000 -0.05385 D61 0.05274 0.00000 0.00000 0.00000 0.00000 0.05274 D62 -3.13896 0.00000 0.00000 0.00000 0.00000 -3.13896 D63 -3.10807 -0.00000 0.00000 -0.00000 -0.00000 -3.10807 D64 0.08496 -0.00000 0.00000 -0.00000 -0.00000 0.08496 D65 0.08437 0.00000 0.00000 -0.00000 -0.00000 0.08437 D66 -3.00578 -0.00000 0.00000 -0.00000 -0.00000 -3.00578 D67 -0.03646 -0.00000 0.00000 -0.00000 -0.00000 -0.03646 D68 3.05114 0.00000 0.00000 0.00000 0.00000 3.05114 D69 3.06302 0.00000 0.00000 0.00000 0.00000 3.06302 D70 -0.04059 0.00000 0.00000 0.00000 0.00000 -0.04059 D71 0.08269 -0.00000 0.00000 0.00000 0.00000 0.08270 D72 -3.11815 0.00000 0.00000 0.00001 0.00001 -3.11815 D73 -3.06582 -0.00000 0.00000 0.00000 0.00000 -3.06582 D74 0.01652 -0.00000 0.00000 0.00000 0.00000 0.01652 D75 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D76 3.13500 -0.00000 0.00000 0.00000 0.00000 3.13500 D77 -3.13212 0.00000 0.00000 -0.00001 -0.00001 -3.13213 D78 -0.00026 -0.00000 0.00000 -0.00001 -0.00001 -0.00026 D79 -3.09279 -0.00000 0.00000 -0.00008 -0.00008 -3.09287 D80 0.04961 -0.00000 0.00000 -0.00007 -0.00007 0.04954 D81 0.05907 -0.00000 0.00000 -0.00008 -0.00008 0.05900 D82 -3.08171 -0.00000 0.00000 -0.00008 -0.00008 -3.08178 D83 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D84 0.00725 -0.00000 0.00000 -0.00001 -0.00001 0.00725 D85 0.00218 0.00000 0.00000 -0.00000 -0.00000 0.00218 D86 -3.13515 -0.00000 0.00000 -0.00001 -0.00001 -3.13516 D87 3.13885 0.00000 0.00000 -0.00000 -0.00000 3.13885 D88 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D89 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D90 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D91 -0.00071 -0.00000 0.00000 0.00000 0.00000 -0.00071 D92 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D93 3.13672 0.00000 0.00000 0.00001 0.00001 3.13673 D94 -0.00361 0.00000 0.00000 0.00000 0.00000 -0.00360 D95 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00101 D96 3.14086 0.00000 0.00000 -0.00000 -0.00000 3.14086 D97 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D98 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D102 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D103 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D104 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D105 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-9.235047D-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) 1.7693 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6808 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3471 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3737 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9665 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4063 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3584 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3201 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3505 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3199 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3458 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4404 -DE/DX = 0.0 ! ! R13 R(9,22) 1.342 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3358 -DE/DX = 0.0 ! ! R15 R(10,31) 1.162 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0818 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5483 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0878 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0927 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5616 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4778 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3982 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3957 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3865 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0837 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3957 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3858 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0904 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3697 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3806 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0854 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4063 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0819 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4705 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4009 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4017 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3856 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0844 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4007 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0843 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4016 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4296 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3845 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0845 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0841 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0616 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.289 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4118 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.3147 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7889 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0697 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.0978 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.131 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.1825 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2712 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5449 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3009 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.0215 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6776 -DE/DX = 0.0 ! ! A15 A(8,13,14) 111.9242 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6574 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.3814 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.1549 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.0151 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.696 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.2455 -DE/DX = 0.0 ! ! A22 A(4,14,15) 112.132 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1182 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.816 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.8749 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.7664 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.9272 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.9896 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.0091 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.7095 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.5701 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.6369 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2294 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7439 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.9647 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.291 -DE/DX = 0.0 ! ! A37 A(17,18,35) 117.9563 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.6833 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.3678 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.0746 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.4562 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.4355 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.6556 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.006 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.3373 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.759 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.4963 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.669 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.7525 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2504 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9961 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.2936 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3544 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3496 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5869 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1523 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.2607 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5725 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.8819 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5452 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6883 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2767 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.035 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.2058 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8603 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.934 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6338 -DE/DX = 0.0 ! ! A68 A(28,29,40) 120.002 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3641 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6388 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1511 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.21 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.014 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9832 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3545 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.5124 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.097 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7663 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -164.1217 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -43.5593 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 75.2521 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1221 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.6862 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2878 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.7973 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2669 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.0734 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0887 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.4836 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3681 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7126 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 177.947 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -2.1337 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.0816 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.1102 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.2488 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.2586 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.5496 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.411 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5222 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.4808 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.4545 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9277 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.8105 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.6136 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -172.7493 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.452 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.1238 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.0119 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -54.6578 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.082 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.7823 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.3944 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.2017 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.8843 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -61.923 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -124.8868 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.3058 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.7667 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.8309 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.5417 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 68.8607 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.2679 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.3297 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.1788 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.5495 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.2457 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.3836 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.02 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.1083 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.846 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.0256 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.7856 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.0854 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.022 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.849 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.0796 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.868 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.8338 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.2186 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.0893 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.8172 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.4981 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.3254 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.7383 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.6567 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.6584 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.9467 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.1796 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6224 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4578 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) -0.0151 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -177.2084 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 2.8382 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.3802 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.5732 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8285 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4152 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1249 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6314 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8429 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0862 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1117 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9593 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0408 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9683 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.7211 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2064 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.058 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.958 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8697 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1143 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0711 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9678 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9449 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0162 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0145 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9428 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9465 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0182 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.200596 5.357297 7.722655 2 9 0 -0.349913 7.417962 1.469605 3 9 0 2.952306 10.149495 4.814117 4 8 0 2.729735 5.925648 5.047758 5 1 0 1.785124 5.732438 4.980043 6 7 0 5.158139 6.088274 1.631984 7 7 0 4.906021 8.150108 2.525590 8 7 0 4.745843 7.199215 3.471114 9 7 0 1.882673 7.727845 8.746253 10 7 0 -0.105225 9.146645 15.942551 11 6 0 5.151703 7.433656 1.444594 12 6 0 4.894488 5.980063 2.920981 13 6 0 4.414072 7.548997 4.828427 14 6 0 2.914216 7.317103 5.135081 15 6 0 2.014237 8.094534 4.123088 16 6 0 1.193726 7.391118 3.236048 17 6 0 0.433836 8.105590 2.322581 18 6 0 0.417236 9.501113 2.306405 19 6 0 1.256605 10.199068 3.160035 20 6 0 2.045125 9.486325 4.023920 21 6 0 2.562530 7.842268 6.470884 22 6 0 2.206048 7.121808 7.593364 23 6 0 1.769405 5.504774 9.340493 24 6 0 1.643078 6.851461 9.725530 25 6 0 1.270718 7.321068 11.068397 26 6 0 1.070129 6.427767 12.128692 27 6 0 0.716176 6.893109 13.384926 28 6 0 0.558540 8.268832 13.596120 29 6 0 0.758831 9.171481 12.542721 30 6 0 1.112033 8.695793 11.291382 31 6 0 0.192534 8.752920 14.890563 32 1 0 5.339639 7.900374 0.486931 33 1 0 4.803687 5.067487 3.491980 34 1 0 1.168350 6.308370 3.198590 35 1 0 -0.298572 9.996216 1.649605 36 1 0 2.576518 8.920320 6.595971 37 1 0 1.619087 4.621716 9.947160 38 1 0 1.191659 5.359522 11.987072 39 1 0 0.562606 6.197427 14.202347 40 1 0 0.636405 10.235966 12.710054 41 1 0 1.268354 9.385566 10.469739 42 1 0 4.668005 8.597181 4.970538 43 1 0 4.998700 6.932080 5.515108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.060600 0.000000 3 F 5.655955 5.436147 0.000000 4 O 2.785334 4.951204 4.236155 0.000000 5 H 2.799155 4.441008 4.571678 0.966543 0.000000 6 N 6.810115 5.668604 5.611166 4.194175 4.765852 7 N 6.490655 5.410730 3.612742 4.005718 4.648599 8 N 5.286450 5.479108 3.704671 2.858753 3.632377 9 N 2.601601 7.617748 4.740274 4.200511 4.263273 10 N 9.340378 14.577873 11.584311 11.709327 11.636443 11 C 7.241157 5.501696 4.854566 4.595955 5.169855 12 C 5.540845 5.628302 4.973952 3.035176 3.737539 13 C 4.252009 5.830473 2.983212 2.349544 3.199100 14 C 3.323497 4.909219 2.850775 1.406344 1.951934 15 C 4.525934 3.617725 2.362279 2.463943 2.523165 16 C 5.027908 2.346032 3.632018 2.790917 2.478404 17 C 6.311526 1.347095 4.089987 4.177307 3.810503 18 C 7.048925 2.372398 3.624307 5.064249 4.818959 19 C 6.719477 3.629464 2.369356 4.898543 4.852066 20 C 5.545601 4.066800 1.373748 3.767673 3.882453 21 C 2.805888 5.803030 2.867072 2.393048 2.697842 22 C 1.769251 6.642369 4.177081 2.860971 2.989477 23 C 1.680796 8.372734 6.592479 4.418930 4.366417 24 C 2.560246 8.511947 6.059133 4.890757 4.877708 25 C 3.989368 9.735125 7.067090 6.350120 6.313194 26 C 4.673010 10.798757 8.420027 7.290133 7.217886 27 C 6.051738 11.974427 9.437325 8.631267 8.551717 28 C 6.758030 12.190227 9.294654 9.125738 9.065019 29 C 6.313456 11.265792 8.093156 8.402046 8.371045 30 C 5.006630 10.011865 6.888746 7.019509 7.004821 31 C 8.181777 13.498092 10.540471 10.550434 10.482273 32 H 8.287131 5.793909 5.429773 5.613580 6.125568 33 H 4.975810 6.014510 5.567986 2.730963 3.430483 34 H 4.736796 2.554546 4.532843 2.450270 1.971214 35 H 8.040357 2.585040 4.539365 6.106358 5.797707 36 H 3.755778 6.091036 2.197065 3.374685 3.660617 37 H 2.414053 9.141384 7.660414 5.190175 5.092497 38 H 4.382147 10.827315 8.803125 7.130236 7.041997 39 H 6.736115 12.823616 10.462714 9.411526 9.314594 40 H 7.149983 11.630206 8.229016 9.037237 9.019667 41 H 4.964121 9.353751 5.950239 6.595797 6.614314 42 H 4.915192 6.231099 2.319002 3.301506 4.064215 43 H 3.896484 6.723827 3.876967 2.525771 3.471671 6 7 8 9 10 6 N 0.000000 7 N 2.261251 0.000000 8 N 2.187824 1.350507 0.000000 9 N 8.001855 6.929328 6.025304 0.000000 10 N 15.551494 14.356898 13.522651 7.599437 0.000000 11 C 1.358385 1.319931 2.080016 8.005456 15.516455 12 C 1.320126 2.205802 1.345761 6.786720 14.303344 13 C 3.592297 2.430310 1.440389 4.667904 12.103729 14 C 4.337844 3.386831 2.477406 3.778010 11.369506 15 C 4.484952 3.304165 2.947599 4.639549 12.053993 16 C 4.470681 3.855121 3.565055 5.563307 12.892803 17 C 5.183196 4.477012 4.553466 6.595861 13.670332 18 C 5.880346 4.692808 5.039059 6.838393 13.650754 19 C 5.869883 4.233083 4.612013 6.140418 12.897864 20 C 5.192202 3.495024 3.581947 5.041733 12.115823 21 C 5.764429 4.599137 3.765501 2.377520 9.926267 22 C 6.732094 5.833489 4.842468 1.342015 8.896677 23 C 8.440681 7.954814 6.795582 2.303909 7.769468 24 C 8.856839 8.010769 6.990409 1.335829 6.853888 25 C 10.279967 9.321067 8.355242 2.435634 5.383617 26 C 11.269781 10.483325 9.437143 3.713667 4.829004 27 C 12.590093 11.707264 10.705867 4.855387 3.506361 28 C 13.001988 11.894172 11.008785 5.056402 2.591694 29 C 12.161590 10.889688 10.103473 4.214295 3.507998 30 C 10.792317 9.567195 8.752195 2.829928 4.828908 31 C 14.406508 13.246618 12.391547 6.454447 1.162050 32 H 2.151231 2.099172 3.122429 8.955265 16.433987 33 H 2.151099 3.232173 2.132615 6.573980 13.991200 34 H 4.291982 4.220796 3.696800 5.770765 13.118168 35 H 6.711782 5.591355 6.048738 7.763101 14.319478 36 H 6.271078 4.752664 4.175274 2.554825 9.726331 37 H 9.155208 8.850604 7.639325 3.340612 7.706682 38 H 11.112690 10.540565 9.409476 4.073004 5.627613 39 H 13.384501 12.610507 11.561247 5.818395 3.488867 40 H 12.663849 11.238494 10.557811 4.853409 3.490797 41 H 10.203355 8.824311 8.115036 2.468973 5.647608 42 H 4.204853 2.496857 2.051497 4.771776 11.977926 43 H 3.976944 3.229459 2.076828 4.558855 11.818879 11 12 13 14 15 11 C 0.000000 12 C 2.087776 0.000000 13 C 3.465217 2.516090 0.000000 14 C 4.317363 3.257513 1.548347 0.000000 15 C 4.177893 3.769867 2.560141 1.561567 0.000000 16 C 4.344733 3.973158 3.596001 2.563570 1.398167 17 C 4.845681 4.977285 4.736174 3.831991 2.395750 18 C 5.237583 5.728986 5.113321 4.359612 2.798074 19 C 5.075631 5.575961 4.447022 3.867067 2.435271 20 C 4.529591 4.650722 3.164235 2.587571 1.395662 21 C 5.668719 4.637634 2.492364 1.477787 2.424131 22 C 6.825065 5.510214 3.564090 2.565697 3.609127 23 C 8.803735 7.155570 5.615323 4.720236 5.829932 24 C 9.012397 7.591633 5.669795 4.785900 5.750682 25 C 10.377491 9.017228 6.990697 6.156732 7.027687 26 C 11.481333 9.980386 8.107587 7.287124 8.231594 27 C 12.749024 11.304251 9.344426 8.548164 9.429211 28 C 13.017459 11.747234 9.604984 8.834262 9.585810 29 C 12.061750 10.948366 8.689279 7.934580 8.580564 30 C 10.717796 9.578401 7.347679 6.561151 7.249822 31 C 14.391938 13.155531 10.978041 10.229299 10.940319 32 H 1.081787 3.132148 4.452946 5.275241 4.931292 33 H 3.148279 1.080315 2.845309 3.366103 4.164414 34 H 4.495539 3.750860 3.837999 2.795637 2.181880 35 H 6.026130 6.686834 6.188926 5.445016 3.883761 36 H 5.947978 5.246299 2.895055 2.195119 2.667065 37 H 9.627046 7.870232 6.525514 5.665560 6.792379 38 H 11.451106 9.812748 8.150088 7.331379 8.366550 39 H 13.614270 12.086426 10.224036 9.433932 10.358461 40 H 12.455981 11.492169 9.143884 8.431395 8.956570 41 H 10.017165 9.040467 6.715126 5.953652 6.519438 42 H 3.744333 3.331859 1.087827 2.177487 2.830779 43 H 4.104154 2.765266 1.092661 2.153540 3.492282 16 17 18 19 20 16 C 0.000000 17 C 1.386480 0.000000 18 C 2.432951 1.395715 0.000000 19 C 2.809682 2.400193 1.385773 0.000000 20 C 2.394894 2.719786 2.366453 1.369694 0.000000 21 C 3.541373 4.670021 4.969602 4.268685 2.993036 22 C 4.481464 5.647098 6.067361 5.479541 4.284597 23 C 6.415134 7.602571 8.202285 7.778009 6.647911 24 C 6.527367 7.605180 7.972877 7.379808 6.293847 25 C 7.833041 8.820723 9.069374 8.415776 7.410311 26 C 8.945526 9.968940 10.312567 9.731099 8.717381 27 C 10.172305 11.132174 11.385283 10.759639 9.804046 28 C 10.416570 11.275410 11.357647 10.636023 9.763157 29 C 9.485410 10.280711 10.247318 9.451906 8.621117 30 C 8.160714 9.013749 9.047712 8.270402 7.369641 31 C 11.776442 12.586955 12.608383 11.867134 11.047801 32 H 5.000558 5.242006 5.486611 5.394501 5.087175 33 H 4.300765 5.449143 6.348510 6.247007 5.236292 34 H 1.083692 2.130000 3.399084 3.891889 3.398426 35 H 3.395628 2.136301 1.090364 2.177412 3.374948 36 H 3.942037 4.849406 4.837375 3.896540 2.686669 37 H 7.272519 8.466192 9.145168 8.792230 7.676634 38 H 8.983752 10.075593 10.557832 10.066877 9.009479 39 H 11.049114 12.032727 12.347021 11.765519 10.798847 40 H 9.907601 10.605618 10.431873 9.570208 8.831500 41 H 7.503977 8.289206 8.208396 7.354842 6.493235 42 H 4.066160 5.018120 5.097424 4.181102 2.926801 43 H 4.458997 5.692744 6.155121 5.497532 4.179882 21 22 23 24 25 21 C 0.000000 22 C 1.380617 0.000000 23 C 3.785179 2.420314 0.000000 24 C 3.524175 2.221746 1.406335 0.000000 25 C 4.803910 3.604220 2.556025 1.470535 0.000000 26 C 6.019872 4.726648 3.019099 2.506586 1.400873 27 C 7.218996 5.984498 4.403885 3.775190 2.420118 28 C 7.413967 6.329536 5.216950 4.262233 2.791923 29 C 6.472043 5.549030 4.971949 3.755124 2.420680 30 C 5.105844 4.165289 3.797461 2.476987 1.401704 31 C 8.794154 7.743634 6.621197 5.691853 4.221567 32 H 6.597227 7.805571 9.842308 10.005823 11.351614 33 H 4.647157 5.271557 6.603271 7.213124 8.658094 34 H 3.873563 4.588304 6.223344 6.566678 7.935358 35 H 6.005841 7.061417 9.143267 8.881444 9.916287 36 H 1.085375 2.089661 4.455310 3.865958 4.925984 37 H 4.831825 3.483581 1.081864 2.240860 2.943642 38 H 6.202551 4.841416 2.712797 2.746677 2.167458 39 H 8.153571 6.872703 5.057051 4.651567 3.403768 40 H 6.954638 6.192114 5.917923 4.623381 3.405000 41 H 4.477443 3.778544 4.072689 2.667574 2.149547 42 H 2.693318 3.888081 6.087806 5.899803 7.096049 43 H 2.770717 3.486266 5.205681 5.384640 6.699864 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.409271 1.400737 0.000000 29 C 2.792185 2.429425 1.401621 0.000000 30 C 2.418013 2.790931 2.408416 1.384515 0.000000 31 C 3.715433 2.449498 1.429645 2.451172 3.715218 32 H 12.487108 13.738605 13.958707 12.959228 11.629338 33 H 9.506977 10.858684 11.417685 10.729378 9.360747 34 H 8.931440 10.213120 10.598297 9.781508 8.437787 35 H 11.154301 12.180999 12.101145 10.975348 9.830807 36 H 6.252442 7.325323 7.314284 6.223416 4.923618 37 H 2.884832 4.218140 5.266984 5.308233 4.319970 38 H 1.084423 2.128842 3.384369 3.876483 3.408963 39 H 2.147250 1.084313 2.158297 3.411431 3.875232 40 H 3.876658 3.411232 2.158887 1.084488 2.147320 41 H 3.397056 3.874991 3.394877 2.145391 1.084122 42 H 8.300015 9.451071 9.560135 8.541044 7.253119 43 H 7.708923 8.959663 9.316902 8.507570 7.182075 31 32 33 34 35 31 C 0.000000 32 H 15.319403 0.000000 33 H 12.836387 4.164470 0.000000 34 H 11.984585 5.223717 3.852472 0.000000 35 H 13.308265 6.126483 7.329377 4.260448 0.000000 36 H 8.632013 6.781998 5.425806 4.510811 5.821532 37 H 6.598419 10.681200 7.211778 6.970736 10.070356 38 H 4.576424 12.486589 9.235725 8.839586 11.427289 39 H 2.672291 14.623020 11.574779 11.020976 13.143202 40 H 2.674147 13.303388 11.360119 10.304219 11.102486 41 H 4.593617 10.882904 8.934959 7.896122 8.979026 42 H 10.883979 4.586868 3.829267 4.541590 6.136186 43 H 10.691765 5.131900 2.758222 4.519607 7.238241 36 37 38 39 40 36 H 0.000000 37 H 5.533998 0.000000 38 H 6.607654 2.210948 0.000000 39 H 8.326280 4.658931 2.450559 0.000000 40 H 6.548051 6.333960 4.960918 4.306063 0.000000 41 H 4.115072 4.805243 4.303163 4.959302 2.478216 42 H 2.668477 7.061656 8.473439 10.384577 8.879163 43 H 3.314865 6.033460 7.671559 9.781961 9.039498 41 42 43 41 H 0.000000 42 H 6.513094 0.000000 43 H 6.669590 1.782829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3167522 0.0585082 0.0553865 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11949 -24.79429 -24.78982 -19.27126 -14.49951 Alpha occ. eigenvalues -- -14.44206 -14.43022 -14.41416 -14.39851 -10.35101 Alpha occ. eigenvalues -- -10.34108 -10.32147 -10.32114 -10.32008 -10.31291 Alpha occ. eigenvalues -- -10.30932 -10.30533 -10.29997 -10.29795 -10.29370 Alpha occ. eigenvalues -- -10.28542 -10.28523 -10.27604 -10.27377 -10.27298 Alpha occ. eigenvalues -- -10.26987 -10.26526 -10.25214 -10.24238 -10.21458 Alpha occ. eigenvalues -- -8.08674 -6.02341 -6.01973 -6.01805 -1.25267 Alpha occ. eigenvalues -- -1.24160 -1.12305 -1.10561 -1.03695 -0.94804 Alpha occ. eigenvalues -- -0.94328 -0.91736 -0.89666 -0.87925 -0.86971 Alpha occ. eigenvalues -- -0.86556 -0.83483 -0.80132 -0.80013 -0.77184 Alpha occ. eigenvalues -- -0.76161 -0.74544 -0.69588 -0.68510 -0.65801 Alpha occ. eigenvalues -- -0.65521 -0.63872 -0.62974 -0.62568 -0.61542 Alpha occ. eigenvalues -- -0.60194 -0.58828 -0.57126 -0.56732 -0.55117 Alpha occ. eigenvalues -- -0.54337 -0.53526 -0.52250 -0.51335 -0.51246 Alpha occ. eigenvalues -- -0.49747 -0.48815 -0.48153 -0.47700 -0.47422 Alpha occ. eigenvalues -- -0.47334 -0.46014 -0.45905 -0.45317 -0.44921 Alpha occ. eigenvalues -- -0.44205 -0.43888 -0.43423 -0.42935 -0.42695 Alpha occ. eigenvalues -- -0.42299 -0.40479 -0.40122 -0.38919 -0.38786 Alpha occ. eigenvalues -- -0.38631 -0.38113 -0.37225 -0.36117 -0.35660 Alpha occ. eigenvalues -- -0.35088 -0.33993 -0.33830 -0.32956 -0.32606 Alpha occ. eigenvalues -- -0.30933 -0.30021 -0.29212 -0.28384 -0.27169 Alpha occ. eigenvalues -- -0.26542 -0.24348 -0.19447 Alpha virt. eigenvalues -- -0.15650 -0.07460 -0.02468 -0.01470 0.00297 Alpha virt. eigenvalues -- 0.00810 0.01142 0.01787 0.03115 0.03626 Alpha virt. eigenvalues -- 0.05457 0.06885 0.08881 0.10229 0.10604 Alpha virt. eigenvalues -- 0.11213 0.12244 0.13230 0.14253 0.14401 Alpha virt. eigenvalues -- 0.15356 0.15712 0.16115 0.16943 0.17309 Alpha virt. eigenvalues -- 0.17899 0.17944 0.18181 0.18695 0.19505 Alpha virt. eigenvalues -- 0.20394 0.20801 0.21216 0.22400 0.22609 Alpha virt. eigenvalues -- 0.23373 0.24422 0.25137 0.26139 0.27158 Alpha virt. eigenvalues -- 0.27646 0.28995 0.29725 0.30586 0.30956 Alpha virt. eigenvalues -- 0.32605 0.33032 0.34773 0.35178 0.35757 Alpha virt. eigenvalues -- 0.36593 0.37849 0.38841 0.40353 0.40556 Alpha virt. eigenvalues -- 0.41695 0.43709 0.45037 0.45902 0.47453 Alpha virt. eigenvalues -- 0.48225 0.48927 0.49516 0.50225 0.50513 Alpha virt. eigenvalues -- 0.51049 0.52103 0.52735 0.53790 0.54157 Alpha virt. eigenvalues -- 0.54383 0.54623 0.55309 0.55482 0.56145 Alpha virt. eigenvalues -- 0.56731 0.57046 0.57942 0.58355 0.58547 Alpha virt. eigenvalues -- 0.59272 0.59635 0.60034 0.60122 0.60617 Alpha virt. eigenvalues -- 0.61252 0.62072 0.62497 0.62884 0.63107 Alpha virt. eigenvalues -- 0.64528 0.64889 0.65511 0.65944 0.66321 Alpha virt. eigenvalues -- 0.66862 0.67326 0.67519 0.67932 0.68931 Alpha virt. eigenvalues -- 0.70575 0.71042 0.71336 0.71962 0.72706 Alpha virt. eigenvalues -- 0.72976 0.73542 0.74410 0.75144 0.76226 Alpha virt. eigenvalues -- 0.76674 0.77679 0.77999 0.78208 0.79017 Alpha virt. eigenvalues -- 0.79485 0.79807 0.80273 0.80736 0.81061 Alpha virt. eigenvalues -- 0.82522 0.82956 0.83753 0.84080 0.84127 Alpha virt. eigenvalues -- 0.84666 0.85313 0.86439 0.86855 0.87125 Alpha virt. eigenvalues -- 0.87517 0.88277 0.88696 0.89148 0.89597 Alpha virt. eigenvalues -- 0.90626 0.90787 0.91149 0.92301 0.93093 Alpha virt. eigenvalues -- 0.93502 0.94566 0.95142 0.95611 0.97222 Alpha virt. eigenvalues -- 0.98052 0.98809 0.99589 1.00210 1.01381 Alpha virt. eigenvalues -- 1.02335 1.03286 1.04788 1.06098 1.06963 Alpha virt. eigenvalues -- 1.08429 1.10503 1.11825 1.12143 1.13484 Alpha virt. eigenvalues -- 1.13813 1.15765 1.16799 1.17189 1.18723 Alpha virt. eigenvalues -- 1.19997 1.20813 1.22096 1.23281 1.23455 Alpha virt. eigenvalues -- 1.24543 1.24757 1.25646 1.26199 1.28299 Alpha virt. eigenvalues -- 1.28459 1.30266 1.30656 1.31181 1.31674 Alpha virt. eigenvalues -- 1.32177 1.33611 1.35011 1.35741 1.36148 Alpha virt. eigenvalues -- 1.37015 1.37175 1.37701 1.38075 1.38809 Alpha virt. eigenvalues -- 1.39672 1.40647 1.41764 1.42566 1.43084 Alpha virt. eigenvalues -- 1.44243 1.45087 1.46205 1.46984 1.47653 Alpha virt. eigenvalues -- 1.48170 1.49458 1.50176 1.50518 1.50919 Alpha virt. eigenvalues -- 1.52078 1.52330 1.53875 1.54393 1.55677 Alpha virt. eigenvalues -- 1.58265 1.58958 1.62171 1.63353 1.64731 Alpha virt. eigenvalues -- 1.66724 1.67443 1.69198 1.70976 1.72347 Alpha virt. eigenvalues -- 1.73553 1.75113 1.76343 1.76873 1.77645 Alpha virt. eigenvalues -- 1.78547 1.78921 1.79686 1.80544 1.81439 Alpha virt. eigenvalues -- 1.82190 1.82585 1.83584 1.84013 1.85147 Alpha virt. eigenvalues -- 1.85948 1.87797 1.88498 1.88962 1.89432 Alpha virt. eigenvalues -- 1.90199 1.91859 1.92103 1.92560 1.92806 Alpha virt. eigenvalues -- 1.93581 1.93675 1.95577 1.95822 1.96617 Alpha virt. eigenvalues -- 1.96691 1.97444 1.97671 1.98905 2.00187 Alpha virt. eigenvalues -- 2.00900 2.01672 2.03156 2.03547 2.04089 Alpha virt. eigenvalues -- 2.05508 2.05904 2.06550 2.07374 2.07909 Alpha virt. eigenvalues -- 2.09147 2.10354 2.10960 2.11452 2.12245 Alpha virt. eigenvalues -- 2.13384 2.13585 2.15244 2.16493 2.17642 Alpha virt. eigenvalues -- 2.19441 2.20782 2.22791 2.23586 2.25173 Alpha virt. eigenvalues -- 2.25485 2.26300 2.27321 2.28355 2.28755 Alpha virt. eigenvalues -- 2.28873 2.30212 2.31122 2.31307 2.32154 Alpha virt. eigenvalues -- 2.32747 2.33485 2.34979 2.36072 2.37640 Alpha virt. eigenvalues -- 2.38222 2.39496 2.40045 2.40348 2.41086 Alpha virt. eigenvalues -- 2.43157 2.43747 2.44302 2.44743 2.45688 Alpha virt. eigenvalues -- 2.47835 2.48108 2.49056 2.49906 2.50184 Alpha virt. eigenvalues -- 2.50565 2.51815 2.52445 2.53410 2.53583 Alpha virt. eigenvalues -- 2.55508 2.56280 2.57880 2.59150 2.60232 Alpha virt. eigenvalues -- 2.60507 2.61077 2.62370 2.63212 2.63939 Alpha virt. eigenvalues -- 2.64446 2.65010 2.65265 2.66751 2.67356 Alpha virt. eigenvalues -- 2.67783 2.68912 2.70491 2.70925 2.71832 Alpha virt. eigenvalues -- 2.72880 2.75338 2.77168 2.77904 2.78638 Alpha virt. eigenvalues -- 2.81510 2.82485 2.83413 2.83883 2.84041 Alpha virt. eigenvalues -- 2.85784 2.88286 2.89893 2.91760 2.94913 Alpha virt. eigenvalues -- 2.96263 2.97452 2.98551 2.99475 3.05509 Alpha virt. eigenvalues -- 3.05934 3.07818 3.08160 3.10392 3.13537 Alpha virt. eigenvalues -- 3.15567 3.17645 3.19271 3.20201 3.22071 Alpha virt. eigenvalues -- 3.26535 3.27613 3.31749 3.34263 3.37218 Alpha virt. eigenvalues -- 3.40077 3.42594 3.42933 3.45737 3.46078 Alpha virt. eigenvalues -- 3.49722 3.52528 3.53078 3.58381 3.68844 Alpha virt. eigenvalues -- 3.80757 3.84991 3.96138 4.04909 4.05900 Alpha virt. eigenvalues -- 4.07221 4.10409 4.13205 4.14504 4.16558 Alpha virt. eigenvalues -- 4.16858 4.18862 4.20115 4.24235 4.24748 Alpha virt. eigenvalues -- 4.30295 4.33830 4.35816 4.39893 4.43327 Alpha virt. eigenvalues -- 4.44043 4.44712 4.48775 4.55052 4.64062 Alpha virt. eigenvalues -- 4.66323 4.72808 4.80144 4.92110 5.22421 Alpha virt. eigenvalues -- 5.49831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.168466 -0.000000 -0.000003 0.022583 -0.000949 0.000000 2 F -0.000000 9.113519 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.159377 0.000010 0.000001 -0.000000 4 O 0.022583 0.000000 0.000010 8.205052 0.290697 -0.000062 5 H -0.000949 0.000000 0.000001 0.290697 0.371175 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000062 0.000004 6.775942 7 N 0.000000 0.000000 -0.000049 0.000116 0.000001 -0.070019 8 N -0.000028 -0.000000 -0.000398 -0.002573 -0.000199 -0.076143 9 N -0.075019 -0.000000 -0.000007 0.000240 0.000006 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000007 0.000007 0.000001 0.451046 12 C 0.000002 -0.000000 -0.000010 0.003968 -0.000340 0.505727 13 C -0.000036 0.000000 -0.003647 -0.068447 0.008223 0.005714 14 C -0.001953 -0.000021 -0.002109 0.200683 -0.025190 -0.000048 15 C 0.000891 0.004459 -0.063730 -0.035942 -0.006197 -0.000099 16 C -0.000034 -0.042659 0.002015 -0.003945 0.004919 -0.000215 17 C -0.000010 0.272297 0.000168 0.000873 0.000018 -0.000011 18 C 0.000001 -0.042947 0.001824 -0.000007 -0.000031 0.000000 19 C -0.000002 0.004089 -0.038642 -0.000078 0.000005 0.000001 20 C -0.000071 0.000028 0.235684 0.002486 0.000388 0.000011 21 C -0.073231 0.000000 -0.003121 -0.056954 -0.003649 -0.000001 22 C 0.267950 0.000000 0.000888 -0.007644 0.001194 0.000000 23 C 0.320739 0.000000 0.000000 0.000652 -0.000145 0.000000 24 C -0.071131 0.000000 -0.000000 0.000025 -0.000002 0.000000 25 C 0.001744 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000119 -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 0.000130 -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 -0.040809 33 H 0.000036 -0.000000 0.000000 0.004504 -0.000170 -0.029308 34 H -0.000061 -0.000925 -0.000016 0.006613 0.001269 0.000003 35 H -0.000000 0.000398 -0.000011 -0.000000 -0.000000 0.000000 36 H 0.004105 -0.000000 0.019589 0.002639 -0.000033 -0.000000 37 H -0.026910 0.000000 0.000000 -0.000000 -0.000000 0.000000 38 H 0.000013 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 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-0.006475 -0.009874 -0.000166 -0.000157 -0.011016 0.000000 25 C -0.004457 -0.034831 0.002610 0.002780 -0.038676 0.000000 26 C 0.002189 0.375129 -0.026342 0.000444 0.004142 0.000000 27 C 0.000074 -0.028537 0.381046 0.003680 0.000421 -0.000000 28 C 0.000001 0.003308 -0.038264 -0.039112 0.003440 0.000000 29 C 0.000001 0.000488 0.003587 0.381600 -0.031490 -0.000000 30 C -0.000151 0.004007 0.000522 -0.026606 0.378942 -0.000000 31 C 0.000000 -0.000193 -0.005006 -0.005141 -0.000174 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000085 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000072 0.000363 37 H 0.425214 0.002531 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002531 0.516137 -0.003992 0.000014 -0.000122 0.000000 39 H -0.000002 -0.003992 0.501842 -0.000121 0.000014 0.000000 40 H 0.000000 0.000014 -0.000121 0.503448 -0.003946 0.000000 41 H -0.000007 -0.000122 0.000014 -0.003946 0.504344 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.483610 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.016722 43 1 S 0.000997 2 F -0.000000 3 F 0.000162 4 O -0.001380 5 H -0.000284 6 N 0.000116 7 N 0.002456 8 N -0.036170 9 N -0.000024 10 N 0.000000 11 C -0.000206 12 C -0.001007 13 C 0.388010 14 C -0.039975 15 C 0.005749 16 C 0.000001 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000017 21 C -0.002628 22 C 0.001056 23 C -0.000003 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000005 33 H 0.001042 34 H -0.000006 35 H -0.000000 36 H 0.000125 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.016722 43 H 0.496740 Mulliken charges: 1 1 S 0.461593 2 F -0.308240 3 F -0.321806 4 O -0.566996 5 H 0.359476 6 N -0.521670 7 N -0.287077 8 N -0.303608 9 N -0.493472 10 N -0.526399 11 C 0.185764 12 C 0.285865 13 C -0.072070 14 C 0.144923 15 C -0.012751 16 C -0.241833 17 C 0.347731 18 C -0.248231 19 C -0.212235 20 C 0.286514 21 C -0.056371 22 C 0.041932 23 C -0.343906 24 C 0.290962 25 C 0.047779 26 C -0.150076 27 C -0.113780 28 C 0.037337 29 C -0.107626 30 C -0.132935 31 C 0.286357 32 H 0.168241 33 H 0.193815 34 H 0.160462 35 H 0.143482 36 H 0.221596 37 H 0.239927 38 H 0.171813 39 H 0.183754 40 H 0.182617 41 H 0.178821 42 H 0.198394 43 H 0.201931 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.461593 2 F -0.308240 3 F -0.321806 4 O -0.207520 6 N -0.521670 7 N -0.287077 8 N -0.303608 9 N -0.493472 10 N -0.526399 11 C 0.354006 12 C 0.479680 13 C 0.328255 14 C 0.144923 15 C -0.012751 16 C -0.081372 17 C 0.347731 18 C -0.104749 19 C -0.212235 20 C 0.286514 21 C 0.165224 22 C 0.041932 23 C -0.103979 24 C 0.290962 25 C 0.047779 26 C 0.021737 27 C 0.069974 28 C 0.037337 29 C 0.074990 30 C 0.045885 31 C 0.286357 Electronic spatial extent (au): = 101862.1879 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7495 Y= -11.1489 Z= 8.8222 Tot= 14.2370 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.8504 YY= -344.4912 ZZ= -151.6437 XY= -8.0997 XZ= 44.7312 YZ= -26.3978 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.1447 YY= -118.4961 ZZ= 74.3514 XY= -8.0997 XZ= 44.7312 YZ= -26.3978 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1149.4387 YYY= -6014.4022 ZZZ= -4847.2921 XYY= -550.0384 XXY= -1394.9349 XXZ= -1136.5584 XZZ= 129.3286 YZZ= -2132.1565 YYZ= -2018.4431 XYZ= 231.7732 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7814.9325 YYYY= -85185.9893 ZZZZ= -107068.1746 XXXY= -8331.3042 XXXZ= -5380.6330 YYYX= -10595.3655 YYYZ= -38200.1515 ZZZX= -363.0467 ZZZY= -49711.6263 XXYY= -12411.6872 XXZZ= -12280.7052 YYZZ= -34523.1754 XXYZ= -8929.6234 YYXZ= -756.2878 ZZXY= 428.9753 N-N= 2.805647340883D+03 E-N=-9.715538590418D+03 KE= 1.740979216507D+03 I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Wed Mar 29 07:55:57 2023. Job cpu time: 1 days 7 hours 0 minutes 28.4 seconds. Elapsed time: 0 days 7 hours 45 minutes 41.3 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 26 Scr= 1