Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PBE1PBE_opt_n-hexane.com Output=isavuconazole_2113413_PBE1PBE_opt_n-hexane.log Initial command: /opt/g16/l1.exe "/tmp/Gau-23719.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= 23721. 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-hexane) ---------------------------------------------------------------------- 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=142,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=142/2; 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=142,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=142/2; 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08588869 A.U. after 20 cycles NFock= 20 Conv=0.73D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11622 -24.80187 -24.80152 -19.27827 -14.49680 Alpha occ. eigenvalues -- -14.43773 -14.42560 -14.41146 -14.39338 -10.35498 Alpha occ. eigenvalues -- -10.34278 -10.33234 -10.32692 -10.31999 -10.31558 Alpha occ. eigenvalues -- -10.30341 -10.30292 -10.30113 -10.30103 -10.28915 Alpha occ. eigenvalues -- -10.28902 -10.28534 -10.28018 -10.27919 -10.27734 Alpha occ. eigenvalues -- -10.27603 -10.26934 -10.25986 -10.25438 -10.24191 Alpha occ. eigenvalues -- -8.08368 -6.02055 -6.01692 -6.01458 -1.26215 Alpha occ. eigenvalues -- -1.25705 -1.12122 -1.10928 -1.03375 -0.94597 Alpha occ. eigenvalues -- -0.94180 -0.92008 -0.90604 -0.87923 -0.86549 Alpha occ. eigenvalues -- -0.86433 -0.83756 -0.80559 -0.80359 -0.77954 Alpha occ. eigenvalues -- -0.77269 -0.74697 -0.69849 -0.68740 -0.66116 Alpha occ. eigenvalues -- -0.65726 -0.64308 -0.63776 -0.62713 -0.61581 Alpha occ. eigenvalues -- -0.60227 -0.59291 -0.57636 -0.56796 -0.55997 Alpha occ. eigenvalues -- -0.54954 -0.54095 -0.52707 -0.52227 -0.51457 Alpha occ. eigenvalues -- -0.50108 -0.49074 -0.48792 -0.48226 -0.47979 Alpha occ. eigenvalues -- -0.47341 -0.46586 -0.46313 -0.45642 -0.45495 Alpha occ. eigenvalues -- -0.44787 -0.44308 -0.43852 -0.43358 -0.43062 Alpha occ. eigenvalues -- -0.42424 -0.40849 -0.40519 -0.39525 -0.39072 Alpha occ. eigenvalues -- -0.38439 -0.38334 -0.37995 -0.36925 -0.35439 Alpha occ. eigenvalues -- -0.34647 -0.34175 -0.33884 -0.33080 -0.32391 Alpha occ. eigenvalues -- -0.30635 -0.29721 -0.29404 -0.28242 -0.27573 Alpha occ. eigenvalues -- -0.27170 -0.25196 -0.19846 Alpha virt. eigenvalues -- -0.15947 -0.07697 -0.02971 -0.01963 -0.00134 Alpha virt. eigenvalues -- 0.00361 0.00963 0.01104 0.03340 0.03575 Alpha virt. eigenvalues -- 0.05703 0.06271 0.07820 0.09958 0.10230 Alpha virt. eigenvalues -- 0.10535 0.11283 0.12436 0.13757 0.14097 Alpha virt. eigenvalues -- 0.14549 0.15061 0.15553 0.16326 0.16822 Alpha virt. eigenvalues -- 0.17452 0.17596 0.17741 0.18330 0.18945 Alpha virt. eigenvalues -- 0.19837 0.20258 0.20816 0.21798 0.22386 Alpha virt. eigenvalues -- 0.23353 0.23822 0.25044 0.25739 0.26806 Alpha virt. eigenvalues -- 0.27309 0.28457 0.29320 0.29948 0.31313 Alpha virt. eigenvalues -- 0.32064 0.32844 0.33948 0.34769 0.35261 Alpha virt. eigenvalues -- 0.36151 0.37096 0.38661 0.40262 0.40652 Alpha virt. eigenvalues -- 0.41434 0.43841 0.44573 0.45321 0.47028 Alpha virt. eigenvalues -- 0.48017 0.48496 0.49642 0.49773 0.50109 Alpha virt. eigenvalues -- 0.50726 0.51575 0.52507 0.53287 0.53792 Alpha virt. eigenvalues -- 0.53941 0.54216 0.54619 0.55119 0.55755 Alpha virt. eigenvalues -- 0.56438 0.56673 0.57671 0.57740 0.57900 Alpha virt. eigenvalues -- 0.58798 0.59446 0.59659 0.60136 0.60185 Alpha virt. eigenvalues -- 0.60789 0.61677 0.62516 0.62837 0.62860 Alpha virt. eigenvalues -- 0.64156 0.64676 0.65356 0.65939 0.66706 Alpha virt. eigenvalues -- 0.66816 0.67061 0.67346 0.67856 0.68875 Alpha virt. eigenvalues -- 0.70810 0.70961 0.71348 0.71918 0.72638 Alpha virt. eigenvalues -- 0.72972 0.73243 0.74171 0.74924 0.75978 Alpha virt. eigenvalues -- 0.76458 0.77282 0.77719 0.78033 0.78657 Alpha virt. eigenvalues -- 0.79067 0.79336 0.79981 0.80518 0.81178 Alpha virt. eigenvalues -- 0.82178 0.82745 0.83294 0.83591 0.84086 Alpha virt. eigenvalues -- 0.84785 0.85250 0.85926 0.86336 0.86944 Alpha virt. eigenvalues -- 0.87306 0.88054 0.88544 0.88892 0.89204 Alpha virt. eigenvalues -- 0.90188 0.90468 0.90872 0.91640 0.92838 Alpha virt. eigenvalues -- 0.93285 0.94303 0.94757 0.95447 0.96481 Alpha virt. eigenvalues -- 0.97279 0.98474 0.99214 0.99893 1.01066 Alpha virt. eigenvalues -- 1.01618 1.02849 1.04354 1.05583 1.06277 Alpha virt. eigenvalues -- 1.07833 1.10271 1.11209 1.11799 1.12822 Alpha virt. eigenvalues -- 1.13386 1.15492 1.16436 1.16780 1.18245 Alpha virt. eigenvalues -- 1.19707 1.20632 1.21583 1.22413 1.22890 Alpha virt. eigenvalues -- 1.23815 1.24254 1.25055 1.25843 1.27908 Alpha virt. eigenvalues -- 1.28032 1.29413 1.30256 1.30848 1.31668 Alpha virt. eigenvalues -- 1.31929 1.34027 1.34985 1.35610 1.35976 Alpha virt. eigenvalues -- 1.36437 1.36774 1.37303 1.37997 1.38662 Alpha virt. eigenvalues -- 1.39355 1.40545 1.41267 1.42561 1.42924 Alpha virt. eigenvalues -- 1.44164 1.44780 1.46167 1.46875 1.47552 Alpha virt. eigenvalues -- 1.47847 1.49032 1.50093 1.50204 1.51005 Alpha virt. eigenvalues -- 1.52302 1.52396 1.53458 1.54598 1.55635 Alpha virt. eigenvalues -- 1.57926 1.58892 1.61654 1.62291 1.64219 Alpha virt. eigenvalues -- 1.66829 1.67165 1.69074 1.70662 1.72094 Alpha virt. eigenvalues -- 1.72851 1.75032 1.75832 1.76680 1.77201 Alpha virt. eigenvalues -- 1.77355 1.78794 1.79455 1.80208 1.81043 Alpha virt. eigenvalues -- 1.81892 1.82459 1.83577 1.83828 1.84569 Alpha virt. eigenvalues -- 1.85762 1.87109 1.88093 1.88744 1.88874 Alpha virt. eigenvalues -- 1.89266 1.91367 1.91529 1.92192 1.92488 Alpha virt. eigenvalues -- 1.93383 1.93509 1.94947 1.95505 1.96055 Alpha virt. eigenvalues -- 1.96432 1.97219 1.97341 1.98645 2.00121 Alpha virt. eigenvalues -- 2.00735 2.01626 2.02697 2.02979 2.03651 Alpha virt. eigenvalues -- 2.04950 2.05476 2.06351 2.06401 2.07468 Alpha virt. eigenvalues -- 2.08869 2.09619 2.10379 2.10965 2.11774 Alpha virt. eigenvalues -- 2.13177 2.13584 2.15624 2.16683 2.17227 Alpha virt. eigenvalues -- 2.19500 2.20360 2.22360 2.23216 2.24582 Alpha virt. eigenvalues -- 2.24901 2.25957 2.26691 2.28014 2.28681 Alpha virt. eigenvalues -- 2.28800 2.30463 2.31050 2.31526 2.31839 Alpha virt. eigenvalues -- 2.32774 2.33085 2.34755 2.36135 2.36857 Alpha virt. eigenvalues -- 2.38236 2.39042 2.39185 2.39982 2.40528 Alpha virt. eigenvalues -- 2.41690 2.43136 2.43915 2.44916 2.45518 Alpha virt. eigenvalues -- 2.47549 2.48057 2.48492 2.49606 2.50039 Alpha virt. eigenvalues -- 2.50489 2.51804 2.52411 2.53450 2.53915 Alpha virt. eigenvalues -- 2.55547 2.55855 2.57289 2.58471 2.60150 Alpha virt. eigenvalues -- 2.60511 2.61174 2.62116 2.63547 2.64150 Alpha virt. eigenvalues -- 2.64391 2.64476 2.64767 2.66308 2.67098 Alpha virt. eigenvalues -- 2.67861 2.69040 2.70311 2.70942 2.71340 Alpha virt. eigenvalues -- 2.72591 2.75100 2.77420 2.77777 2.79343 Alpha virt. eigenvalues -- 2.81492 2.82802 2.83577 2.83965 2.84060 Alpha virt. eigenvalues -- 2.85553 2.88015 2.89808 2.91422 2.94266 Alpha virt. eigenvalues -- 2.96118 2.96555 2.98174 2.99562 3.05254 Alpha virt. eigenvalues -- 3.05467 3.07322 3.08553 3.10048 3.13407 Alpha virt. eigenvalues -- 3.15355 3.17487 3.19273 3.19699 3.22092 Alpha virt. eigenvalues -- 3.25599 3.27456 3.31373 3.33939 3.36463 Alpha virt. eigenvalues -- 3.39656 3.41697 3.42785 3.44382 3.45690 Alpha virt. eigenvalues -- 3.50139 3.51749 3.52322 3.58374 3.68401 Alpha virt. eigenvalues -- 3.81401 3.84369 3.95866 4.05155 4.06183 Alpha virt. eigenvalues -- 4.07227 4.10356 4.12536 4.14052 4.16005 Alpha virt. eigenvalues -- 4.16336 4.18447 4.20004 4.23506 4.24316 Alpha virt. eigenvalues -- 4.30097 4.33956 4.35599 4.39787 4.42915 Alpha virt. eigenvalues -- 4.43456 4.44342 4.48330 4.54864 4.64004 Alpha virt. eigenvalues -- 4.66148 4.72326 4.79791 4.91832 5.26173 Alpha virt. eigenvalues -- 5.59319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.286676 -0.000000 -0.000003 0.021926 -0.000457 0.000000 2 F -0.000000 9.088571 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.121277 0.000009 0.000001 -0.000000 4 O 0.021926 0.000000 0.000009 8.209209 0.285572 -0.000045 5 H -0.000457 0.000000 0.000001 0.285572 0.390529 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000045 0.000004 6.745131 7 N 0.000000 0.000000 -0.000067 0.000114 0.000002 -0.065851 8 N -0.000034 -0.000000 -0.000368 -0.001930 -0.000232 -0.077081 9 N -0.074606 -0.000000 -0.000006 0.000248 0.000004 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000007 0.000004 0.000001 0.448808 12 C 0.000003 -0.000000 -0.000009 0.003424 -0.000311 0.510658 13 C -0.000029 0.000000 -0.002778 -0.068959 0.008801 0.005682 14 C -0.002448 -0.000020 -0.001477 0.197134 -0.026082 -0.000053 15 C 0.000922 0.004277 -0.063381 -0.036021 -0.005308 -0.000094 16 C -0.000019 -0.040636 0.002156 -0.004541 0.004506 -0.000241 17 C -0.000010 0.278585 0.000049 0.000943 -0.000059 -0.000016 18 C 0.000001 -0.042354 0.002013 -0.000009 -0.000036 0.000000 19 C -0.000003 0.004206 -0.039223 -0.000086 0.000012 0.000001 20 C -0.000073 0.000073 0.254528 0.002522 0.000439 0.000012 21 C -0.077666 0.000000 -0.002524 -0.056203 -0.004058 -0.000001 22 C 0.264621 0.000000 0.000758 -0.008328 0.001475 0.000000 23 C 0.298220 0.000000 0.000000 0.000613 -0.000185 0.000000 24 C -0.076150 0.000000 -0.000000 0.000025 -0.000002 0.000000 25 C 0.001753 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000140 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000156 -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 -0.042327 33 H 0.000033 -0.000000 0.000000 0.004221 -0.000158 -0.030376 34 H -0.000073 -0.000658 -0.000013 0.007851 0.000648 0.000017 35 H -0.000000 0.000040 -0.000007 -0.000000 -0.000000 0.000000 36 H 0.004447 -0.000000 0.017578 0.002713 -0.000039 -0.000000 37 H -0.027874 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H -0.000002 -0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000098 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000022 -0.000000 0.012187 0.002870 -0.000208 -0.000169 43 H 0.000980 -0.000000 0.000134 -0.001536 -0.000319 0.000113 7 8 9 10 11 12 1 S 0.000000 -0.000034 -0.074606 -0.000000 -0.000000 0.000003 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000067 -0.000368 -0.000006 0.000000 0.000007 -0.000009 4 O 0.000114 -0.001930 0.000248 0.000000 0.000004 0.003424 5 H 0.000002 -0.000232 0.000004 0.000000 0.000001 -0.000311 6 N -0.065851 -0.077081 -0.000000 0.000000 0.448808 0.510658 7 N 6.789782 0.274657 -0.000000 0.000000 0.467474 -0.104307 8 N 0.274657 6.781678 0.000000 0.000000 -0.115474 0.363653 9 N -0.000000 0.000000 6.935856 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.707388 0.000000 0.000000 11 C 0.467474 -0.115474 0.000000 0.000000 4.712556 -0.126663 12 C -0.104307 0.363653 -0.000000 0.000000 -0.126663 4.710272 13 C -0.053888 0.231618 -0.000023 -0.000000 0.009476 -0.041973 14 C -0.001629 -0.045846 0.002653 -0.000000 -0.000079 -0.001672 15 C 0.000907 -0.006130 -0.000081 -0.000000 0.000365 0.000274 16 C -0.000769 0.004182 0.000000 0.000000 0.000194 0.001862 17 C 0.000057 -0.000143 -0.000000 0.000000 0.000109 0.000017 18 C -0.000054 0.000034 0.000000 0.000000 -0.000004 0.000002 19 C -0.000049 -0.000240 -0.000001 0.000000 -0.000008 -0.000015 20 C 0.003559 -0.001984 -0.000022 0.000000 0.000058 -0.000031 21 C -0.000127 0.005051 -0.050698 0.000000 -0.000001 0.000256 22 C -0.000001 -0.000012 0.383959 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.114318 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.463489 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.064229 0.000012 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.005028 -0.000085 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000121 -0.000121 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000004 -0.096616 0.000000 0.000000 29 C -0.000000 0.000000 0.000650 -0.000036 0.000000 -0.000000 30 C -0.000000 0.000000 -0.009927 -0.000084 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.883442 0.000000 0.000000 32 H -0.049291 0.005560 -0.000000 0.000000 0.405639 0.006232 33 H 0.002888 -0.043908 -0.000000 0.000000 0.005959 0.392419 34 H -0.000055 0.000151 0.000000 0.000000 -0.000013 0.000745 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000008 0.000033 0.000921 -0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.003949 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000017 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000542 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000506 -0.000000 0.000000 41 H -0.000000 0.000000 0.015894 -0.000000 0.000000 0.000000 42 H 0.004985 -0.028848 0.000002 0.000000 -0.000093 0.003842 43 H 0.002610 -0.037483 -0.000024 0.000000 -0.000221 -0.000734 13 14 15 16 17 18 1 S -0.000029 -0.002448 0.000922 -0.000019 -0.000010 0.000001 2 F 0.000000 -0.000020 0.004277 -0.040636 0.278585 -0.042354 3 F -0.002778 -0.001477 -0.063381 0.002156 0.000049 0.002013 4 O -0.068959 0.197134 -0.036021 -0.004541 0.000943 -0.000009 5 H 0.008801 -0.026082 -0.005308 0.004506 -0.000059 -0.000036 6 N 0.005682 -0.000053 -0.000094 -0.000241 -0.000016 0.000000 7 N -0.053888 -0.001629 0.000907 -0.000769 0.000057 -0.000054 8 N 0.231618 -0.045846 -0.006130 0.004182 -0.000143 0.000034 9 N -0.000023 0.002653 -0.000081 0.000000 -0.000000 0.000000 10 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.009476 -0.000079 0.000365 0.000194 0.000109 -0.000004 12 C -0.041973 -0.001672 0.000274 0.001862 0.000017 0.000002 13 C 5.047315 0.341152 -0.082082 -0.007309 -0.000033 -0.000050 14 C 0.341152 4.994263 0.230030 -0.043008 0.003986 -0.000248 15 C -0.082082 0.230030 5.305044 0.428861 -0.023230 -0.016205 16 C -0.007309 -0.043008 0.428861 5.212940 0.492446 -0.086978 17 C -0.000033 0.003986 -0.023230 0.492446 4.504579 0.492860 18 C -0.000050 -0.000248 -0.016205 -0.086978 0.492860 5.080309 19 C 0.000871 0.008118 -0.067463 -0.058535 -0.022788 0.473346 20 C 0.000768 -0.043667 0.475388 -0.042449 -0.024832 -0.058236 21 C -0.077265 0.373967 -0.074388 0.001095 0.000062 -0.000144 22 C -0.001198 -0.027853 0.001453 0.000145 -0.000004 -0.000003 23 C -0.000001 0.000050 0.000008 -0.000001 -0.000000 -0.000000 24 C 0.000004 -0.000172 0.000003 0.000000 0.000000 -0.000000 25 C 0.000000 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 -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 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 30 C -0.000000 -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 -0.000132 0.000003 0.000003 0.000005 0.000001 0.000000 33 H 0.002298 -0.000298 0.000097 0.000046 -0.000000 0.000000 34 H -0.000765 -0.008987 -0.043882 0.359084 -0.016298 0.006117 35 H 0.000001 0.000012 0.000516 0.005072 -0.043147 0.367697 36 H -0.001367 -0.024207 -0.009171 -0.000224 0.000011 -0.000017 37 H -0.000000 -0.000002 -0.000000 -0.000000 0.000000 -0.000000 38 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.374918 -0.029950 -0.005778 0.000068 0.000011 -0.000010 43 H 0.385956 -0.042391 0.006091 0.000020 -0.000001 0.000000 19 20 21 22 23 24 1 S -0.000003 -0.000073 -0.077666 0.264621 0.298220 -0.076150 2 F 0.004206 0.000073 0.000000 0.000000 0.000000 0.000000 3 F -0.039223 0.254528 -0.002524 0.000758 0.000000 -0.000000 4 O -0.000086 0.002522 -0.056203 -0.008328 0.000613 0.000025 5 H 0.000012 0.000439 -0.004058 0.001475 -0.000185 -0.000002 6 N 0.000001 0.000012 -0.000001 0.000000 0.000000 0.000000 7 N -0.000049 0.003559 -0.000127 -0.000001 -0.000000 -0.000000 8 N -0.000240 -0.001984 0.005051 -0.000012 -0.000000 -0.000000 9 N -0.000001 -0.000022 -0.050698 0.383959 -0.114318 0.463489 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.000008 0.000058 -0.000001 -0.000000 -0.000000 -0.000000 12 C -0.000015 -0.000031 0.000256 -0.000002 -0.000000 0.000000 13 C 0.000871 0.000768 -0.077265 -0.001198 -0.000001 0.000004 14 C 0.008118 -0.043667 0.373967 -0.027853 0.000050 -0.000172 15 C -0.067463 0.475388 -0.074388 0.001453 0.000008 0.000003 16 C -0.058535 -0.042449 0.001095 0.000145 -0.000001 0.000000 17 C -0.022788 -0.024832 0.000062 -0.000004 -0.000000 0.000000 18 C 0.473346 -0.058236 -0.000144 -0.000003 -0.000000 -0.000000 19 C 5.287367 0.563545 0.001549 -0.000016 0.000000 0.000000 20 C 0.563545 4.539629 -0.003193 0.000192 -0.000000 0.000000 21 C 0.001549 -0.003193 5.242385 0.455445 0.005241 0.004738 22 C -0.000016 0.000192 0.455445 5.019644 -0.057100 -0.065320 23 C 0.000000 -0.000000 0.005241 -0.057100 5.498895 0.457310 24 C 0.000000 0.000000 0.004738 -0.065320 0.457310 4.682322 25 C 0.000000 0.000000 -0.000193 0.012277 -0.072194 0.344220 26 C -0.000000 0.000000 0.000004 -0.000080 -0.017705 -0.045308 27 C -0.000000 -0.000000 -0.000000 0.000002 0.000089 0.006176 28 C 0.000000 0.000000 0.000000 0.000001 -0.000001 0.000612 29 C -0.000000 -0.000000 -0.000000 -0.000015 -0.000216 0.006757 30 C -0.000000 -0.000000 -0.000023 -0.000049 0.011435 -0.041251 31 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 32 H 0.000000 -0.000001 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000005 0.000037 -0.000000 0.000000 0.000000 34 H 0.000120 0.003319 0.000604 -0.000017 -0.000000 -0.000000 35 H -0.031005 0.002751 0.000003 -0.000000 0.000000 0.000000 36 H 0.000191 -0.000237 0.351767 -0.027129 0.000053 0.000411 37 H 0.000000 0.000000 -0.000080 0.002611 0.360555 -0.006422 38 H -0.000000 0.000000 0.000000 -0.000003 0.004301 -0.010433 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000005 -0.000166 40 H 0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000161 41 H -0.000000 -0.000000 -0.000037 -0.000324 0.000593 -0.011220 42 H 0.000085 0.000963 -0.000580 0.000155 0.000000 0.000000 43 H -0.000001 0.000004 -0.002045 0.001038 -0.000002 -0.000001 25 26 27 28 29 30 1 S 0.001753 0.000140 0.000001 -0.000001 0.000014 0.000156 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 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 N -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.064229 0.005028 -0.000121 -0.000004 0.000650 -0.009927 10 N 0.000012 -0.000085 -0.000121 -0.096616 -0.000036 -0.000084 11 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 13 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000002 -0.000000 0.000000 0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 16 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C -0.000193 0.000004 -0.000000 0.000000 -0.000000 -0.000023 22 C 0.012277 -0.000080 0.000002 0.000001 -0.000015 -0.000049 23 C -0.072194 -0.017705 0.000089 -0.000001 -0.000216 0.011435 24 C 0.344220 -0.045308 0.006176 0.000612 0.006757 -0.041251 25 C 4.841631 0.543834 -0.030015 -0.021761 -0.034296 0.504005 26 C 0.543834 4.948716 0.513757 -0.042109 -0.046676 -0.065589 27 C -0.030015 0.513757 4.849019 0.541374 -0.032724 -0.045530 28 C -0.021761 -0.042109 0.541374 4.902009 0.535367 -0.039697 29 C -0.034296 -0.046676 -0.032724 0.535367 4.873858 0.494019 30 C 0.504005 -0.065589 -0.045530 -0.039697 0.494019 4.966166 31 C 0.001079 0.005164 -0.040773 0.244833 -0.040793 0.004731 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000015 0.000000 -0.000000 0.000000 0.000000 -0.000006 37 H -0.004742 0.002337 0.000068 0.000001 0.000001 -0.000182 38 H -0.036117 0.372603 -0.031111 0.003409 0.000507 0.004448 39 H 0.002660 -0.028674 0.379528 -0.037475 0.003847 0.000542 40 H 0.002784 0.000498 0.003916 -0.038760 0.380426 -0.028229 41 H -0.037679 0.004348 0.000445 0.003365 -0.032530 0.377469 42 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 43 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000033 -0.000073 -0.000000 0.004447 2 F 0.000000 -0.000000 -0.000000 -0.000658 0.000040 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017578 4 O 0.000000 0.000000 0.004221 0.007851 -0.000000 0.002713 5 H 0.000000 0.000000 -0.000158 0.000648 -0.000000 -0.000039 6 N 0.000000 -0.042327 -0.030376 0.000017 0.000000 -0.000000 7 N 0.000000 -0.049291 0.002888 -0.000055 -0.000000 -0.000008 8 N 0.000000 0.005560 -0.043908 0.000151 -0.000000 0.000033 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000921 10 N 0.883442 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.405639 0.005959 -0.000013 0.000000 -0.000000 12 C 0.000000 0.006232 0.392419 0.000745 -0.000000 -0.000005 13 C 0.000000 -0.000132 0.002298 -0.000765 0.000001 -0.001367 14 C 0.000000 0.000003 -0.000298 -0.008987 0.000012 -0.024207 15 C -0.000000 0.000003 0.000097 -0.043882 0.000516 -0.009171 16 C 0.000000 0.000005 0.000046 0.359084 0.005072 -0.000224 17 C -0.000000 0.000001 -0.000000 -0.016298 -0.043147 0.000011 18 C -0.000000 0.000000 0.000000 0.006117 0.367697 -0.000017 19 C -0.000000 0.000000 0.000000 0.000120 -0.031005 0.000191 20 C 0.000000 -0.000001 -0.000005 0.003319 0.002751 -0.000237 21 C -0.000000 -0.000000 0.000037 0.000604 0.000003 0.351767 22 C 0.000000 -0.000000 -0.000000 -0.000017 -0.000000 -0.027129 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000053 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000411 25 C 0.001079 0.000000 -0.000000 -0.000000 0.000000 -0.000015 26 C 0.005164 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040773 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.244833 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040793 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004731 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.680278 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.514642 -0.000106 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000106 0.488685 0.000074 0.000000 -0.000001 34 H -0.000000 0.000000 0.000074 0.536390 -0.000129 -0.000027 35 H 0.000000 0.000000 0.000000 -0.000129 0.536245 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000027 0.000000 0.474494 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000203 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.005098 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005308 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000172 -0.000000 -0.000000 0.000000 -0.000000 0.000081 42 H 0.000000 -0.000023 -0.000097 -0.000001 -0.000000 0.000535 43 H 0.000000 0.000006 0.001077 -0.000008 -0.000000 0.000117 37 38 39 40 41 42 1 S -0.027874 -0.000002 -0.000000 -0.000000 0.000098 -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 0.012187 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002870 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000208 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000169 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.004985 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028848 9 N 0.003949 0.000017 0.000001 -0.000003 0.015894 0.000002 10 N 0.000000 -0.000000 0.000542 0.000506 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000093 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.003842 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.374918 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.029950 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005778 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000068 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000011 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000010 19 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000085 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000963 21 C -0.000080 0.000000 0.000000 -0.000000 -0.000037 -0.000580 22 C 0.002611 -0.000003 -0.000000 0.000000 -0.000324 0.000155 23 C 0.360555 0.004301 0.000005 0.000001 0.000593 0.000000 24 C -0.006422 -0.010433 -0.000166 -0.000161 -0.011220 0.000000 25 C -0.004742 -0.036117 0.002660 0.002784 -0.037679 0.000000 26 C 0.002337 0.372603 -0.028674 0.000498 0.004348 0.000000 27 C 0.000068 -0.031111 0.379528 0.003916 0.000445 -0.000000 28 C 0.000001 0.003409 -0.037475 -0.038760 0.003365 0.000000 29 C 0.000001 0.000507 0.003847 0.380426 -0.032530 0.000000 30 C -0.000182 0.004448 0.000542 -0.028229 0.377469 -0.000000 31 C 0.000000 -0.000203 -0.005098 -0.005308 -0.000172 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000023 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000097 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000081 0.000535 37 H 0.460007 0.002668 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002668 0.545238 -0.004249 0.000015 -0.000134 0.000000 39 H -0.000002 -0.004249 0.517201 -0.000133 0.000014 0.000000 40 H 0.000000 0.000015 -0.000133 0.515440 -0.003944 0.000000 41 H -0.000009 -0.000134 0.000014 -0.003944 0.508380 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485482 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017537 43 1 S 0.000980 2 F -0.000000 3 F 0.000134 4 O -0.001536 5 H -0.000319 6 N 0.000113 7 N 0.002610 8 N -0.037483 9 N -0.000024 10 N 0.000000 11 C -0.000221 12 C -0.000734 13 C 0.385956 14 C -0.042391 15 C 0.006091 16 C 0.000020 17 C -0.000001 18 C 0.000000 19 C -0.000001 20 C 0.000004 21 C -0.002045 22 C 0.001038 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 0.000006 33 H 0.001077 34 H -0.000008 35 H -0.000000 36 H 0.000117 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.017537 43 H 0.520360 Mulliken charges: 1 1 S 0.379480 2 F -0.292085 3 F -0.300843 4 O -0.561739 5 H 0.345459 6 N -0.494174 7 N -0.270940 8 N -0.306906 9 N -0.498604 10 N -0.494948 11 C 0.191907 12 C 0.282061 13 C -0.071006 14 C 0.148717 15 C -0.021027 16 C -0.227974 17 C 0.356845 18 C -0.218031 19 C -0.119979 20 C 0.326977 21 C -0.092980 22 C 0.043678 23 C -0.375646 24 C 0.290542 25 C 0.046984 26 C -0.150203 27 C -0.113980 28 C 0.045451 29 C -0.108158 30 C -0.132404 31 C 0.272823 32 H 0.159789 33 H 0.177116 34 H 0.155803 35 H 0.161951 36 H 0.209099 37 H 0.207115 38 H 0.149048 39 H 0.171458 40 H 0.172952 41 H 0.175362 42 H 0.197213 43 H 0.183798 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.379480 2 F -0.292085 3 F -0.300843 4 O -0.216280 6 N -0.494174 7 N -0.270940 8 N -0.306906 9 N -0.498604 10 N -0.494948 11 C 0.351695 12 C 0.459178 13 C 0.310004 14 C 0.148717 15 C -0.021027 16 C -0.072171 17 C 0.356845 18 C -0.056080 19 C -0.119979 20 C 0.326977 21 C 0.116119 22 C 0.043678 23 C -0.168531 24 C 0.290542 25 C 0.046984 26 C -0.001155 27 C 0.057478 28 C 0.045451 29 C 0.064794 30 C 0.042958 31 C 0.272823 Electronic spatial extent (au): = 101879.3251 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1131 Y= -6.3848 Z= 3.0155 Tot= 7.0619 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.4787 YY= -268.6516 ZZ= -211.4817 XY= -7.7789 XZ= 28.8177 YZ= -43.4465 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 37.7253 YY= -47.4476 ZZ= 9.7223 XY= -7.7789 XZ= 28.8177 YZ= -43.4465 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1152.4395 YYY= -5066.5371 ZZZ= -5302.6389 XYY= -493.2299 XXY= -1392.5819 XXZ= -1178.8980 XZZ= -31.5546 YZZ= -2375.1420 YYZ= -1962.4561 XYZ= 151.8897 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7781.2940 YYYY= -74237.1635 ZZZZ= -109121.3884 XXXY= -8327.4747 XXXZ= -5499.6183 YYYX= -9671.7329 YYYZ= -36303.4404 ZZZX= -1864.2280 ZZZY= -51075.9306 XXYY= -12272.7700 XXZZ= -12691.5522 YYZZ= -35104.2597 XXYZ= -9148.1670 YYXZ= -1099.6284 ZZXY= -514.9255 N-N= 2.805172138110D+03 E-N=-9.715268524676D+03 KE= 1.740996697968D+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 -0.000620158 0.000795072 0.001855643 2 9 -0.000651289 -0.000998092 -0.001059410 3 9 0.001235021 0.000890283 0.001081021 4 8 -0.003385212 0.000839901 -0.000191990 5 1 0.003296391 -0.000114133 -0.000152847 6 7 0.000119348 0.000719205 -0.000942450 7 7 0.000021836 -0.001022445 0.000080787 8 7 -0.000232853 -0.000848092 -0.000941294 9 7 -0.000140878 0.000258047 0.000748190 10 7 -0.000079790 0.000116533 0.000285272 11 6 0.000454483 0.000981323 -0.002069753 12 6 -0.000568843 -0.000211661 0.002780282 13 6 0.000672849 0.000369396 0.001727556 14 6 -0.000472258 -0.002285629 -0.000307508 15 6 0.000657592 0.000356992 0.000774865 16 6 0.000297548 -0.000795760 -0.000700941 17 6 0.000562189 0.001395660 0.001356475 18 6 -0.000707870 -0.001874261 -0.000246434 19 6 0.001042055 0.004426676 0.000769868 20 6 -0.002365154 -0.003127954 -0.002192134 21 6 0.000059265 0.000287227 0.000455471 22 6 0.000186081 -0.001202991 -0.000908202 23 6 0.000626067 -0.001408721 -0.001663907 24 6 0.000040478 0.001580215 -0.000365022 25 6 -0.000176709 0.000242638 0.000395132 26 6 0.000176788 -0.000999285 -0.000147175 27 6 -0.000140656 -0.000482064 0.000794328 28 6 0.000207537 -0.000337808 -0.000699800 29 6 -0.000140950 0.001147798 0.000128168 30 6 0.000013129 0.000249292 -0.000135663 31 6 0.000141858 -0.000163648 -0.000511858 32 1 -0.000024332 -0.000019968 0.000167139 33 1 0.000033082 0.000460344 0.000095231 34 1 -0.000167622 0.000242565 0.000511428 35 1 0.000200962 -0.000087237 -0.000043847 36 1 0.000189606 0.000065367 -0.000099786 37 1 0.000145686 0.000115503 -0.000284793 38 1 -0.000142201 0.000454425 0.000216834 39 1 0.000096284 0.000044456 -0.000437402 40 1 0.000097668 -0.000301540 -0.000254093 41 1 -0.000125663 0.000024704 0.000388106 42 1 -0.000124920 -0.000225322 0.000139924 43 1 -0.000306445 0.000442992 -0.000395411 ------------------------------------------------------------------- Cartesian Forces: Max 0.004426676 RMS 0.001004849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003229674 RMS 0.000538241 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01111 0.01148 0.01196 Eigenvalues --- 0.01363 0.01539 0.01552 0.01558 0.01692 Eigenvalues --- 0.01692 0.01727 0.01794 0.01834 0.01957 Eigenvalues --- 0.02045 0.02078 0.02078 0.02140 0.02141 Eigenvalues --- 0.02147 0.02167 0.02181 0.02182 0.02200 Eigenvalues --- 0.02213 0.02213 0.02215 0.02255 0.02261 Eigenvalues --- 0.02273 0.02321 0.02323 0.02463 0.02472 Eigenvalues --- 0.02523 0.02557 0.04319 0.05512 0.05735 Eigenvalues --- 0.06735 0.07718 0.09454 0.12832 0.15941 Eigenvalues --- 0.15958 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16903 0.17789 0.22000 0.22001 0.22061 Eigenvalues --- 0.22967 0.23133 0.23320 0.23478 0.23663 Eigenvalues --- 0.23972 0.24000 0.24927 0.24941 0.24965 Eigenvalues --- 0.24978 0.24980 0.24985 0.24994 0.24998 Eigenvalues --- 0.25000 0.25000 0.26040 0.27793 0.28046 Eigenvalues --- 0.34299 0.34936 0.34947 0.35131 0.35280 Eigenvalues --- 0.35299 0.35364 0.35378 0.35409 0.35434 Eigenvalues --- 0.35524 0.35605 0.35785 0.35793 0.35880 Eigenvalues --- 0.39932 0.40994 0.41717 0.42426 0.42525 Eigenvalues --- 0.43758 0.44014 0.44678 0.45478 0.45505 Eigenvalues --- 0.46031 0.46720 0.46871 0.46910 0.47772 Eigenvalues --- 0.48155 0.49975 0.51718 0.51871 0.53459 Eigenvalues --- 0.53695 0.54100 0.54105 0.56115 0.57560 Eigenvalues --- 0.58709 0.62238 1.26741 RFO step: Lambda=-2.60977412D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02341044 RMS(Int)= 0.00021246 Iteration 2 RMS(Cart)= 0.00033394 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35590 -0.00065 0.00000 -0.00236 -0.00236 3.35355 R2 3.21010 -0.00189 0.00000 -0.00533 -0.00533 3.20477 R3 2.52925 0.00156 0.00000 0.00271 0.00271 2.53196 R4 2.56311 0.00187 0.00000 0.00348 0.00348 2.56658 R5 1.83227 -0.00323 0.00000 -0.00604 -0.00604 1.82623 R6 2.66746 -0.00068 0.00000 -0.00155 -0.00155 2.66591 R7 2.56706 0.00021 0.00000 0.00060 0.00060 2.56766 R8 2.48652 0.00207 0.00000 0.00337 0.00336 2.48988 R9 2.55225 0.00046 0.00000 0.00065 0.00065 2.55290 R10 2.49260 0.00029 0.00000 0.00051 0.00051 2.49311 R11 2.55000 -0.00135 0.00000 -0.00259 -0.00259 2.54741 R12 2.71645 0.00073 0.00000 0.00183 0.00183 2.71828 R13 2.52493 0.00052 0.00000 0.00093 0.00094 2.52586 R14 2.54130 -0.00067 0.00000 -0.00114 -0.00114 2.54016 R15 2.19514 0.00032 0.00000 0.00025 0.00025 2.19539 R16 2.04419 -0.00016 0.00000 -0.00045 -0.00045 2.04374 R17 2.04270 -0.00035 0.00000 -0.00097 -0.00097 2.04173 R18 2.92038 -0.00001 0.00000 -0.00003 -0.00003 2.92035 R19 2.05778 -0.00023 0.00000 -0.00065 -0.00065 2.05713 R20 2.06828 -0.00066 0.00000 -0.00193 -0.00193 2.06634 R21 2.96636 -0.00001 0.00000 -0.00004 -0.00004 2.96632 R22 2.78523 -0.00014 0.00000 -0.00041 -0.00041 2.78483 R23 2.64224 -0.00040 0.00000 -0.00099 -0.00099 2.64126 R24 2.63719 0.00000 0.00000 0.00000 0.00000 2.63719 R25 2.62190 -0.00008 0.00000 -0.00028 -0.00028 2.62163 R26 2.04832 -0.00027 0.00000 -0.00075 -0.00075 2.04756 R27 2.64455 0.00024 0.00000 0.00054 0.00054 2.64509 R28 2.58792 0.00180 0.00000 0.00363 0.00363 2.59155 R29 2.05760 -0.00015 0.00000 -0.00043 -0.00043 2.05717 R30 2.57365 0.00068 0.00000 0.00140 0.00140 2.57504 R31 2.62183 -0.00060 0.00000 -0.00125 -0.00125 2.62058 R32 2.05016 0.00005 0.00000 0.00015 0.00015 2.05032 R33 2.63287 0.00117 0.00000 0.00249 0.00249 2.63536 R34 2.04407 -0.00028 0.00000 -0.00077 -0.00077 2.04330 R35 2.78003 0.00004 0.00000 0.00011 0.00011 2.78014 R36 2.64663 0.00025 0.00000 0.00054 0.00054 2.64717 R37 2.64748 0.00035 0.00000 0.00076 0.00076 2.64824 R38 2.61786 -0.00027 0.00000 -0.00055 -0.00055 2.61731 R39 2.05192 -0.00049 0.00000 -0.00139 -0.00139 2.05053 R40 2.64701 0.00025 0.00000 0.00055 0.00055 2.64756 R41 2.05066 -0.00038 0.00000 -0.00106 -0.00106 2.04960 R42 2.64724 0.00020 0.00000 0.00043 0.00043 2.64767 R43 2.70224 -0.00024 0.00000 -0.00058 -0.00058 2.70167 R44 2.61763 -0.00039 0.00000 -0.00083 -0.00083 2.61680 R45 2.05088 -0.00034 0.00000 -0.00097 -0.00097 2.04991 R46 2.04977 -0.00030 0.00000 -0.00085 -0.00085 2.04892 A1 1.55260 0.00023 0.00000 0.00064 0.00063 1.55323 A2 1.88778 0.00123 0.00000 0.00766 0.00766 1.89544 A3 1.78502 0.00062 0.00000 0.00353 0.00353 1.78855 A4 1.78229 0.00109 0.00000 0.00407 0.00407 1.78636 A5 1.91464 0.00000 0.00000 -0.00048 -0.00049 1.91415 A6 2.10542 0.00068 0.00000 0.00300 0.00300 2.10842 A7 2.26193 -0.00068 0.00000 -0.00243 -0.00243 2.25949 A8 1.96088 -0.00049 0.00000 -0.00168 -0.00169 1.95920 A9 2.01551 -0.00133 0.00000 -0.00541 -0.00541 2.01009 A10 2.14816 0.00072 0.00000 0.00307 0.00307 2.15123 A11 2.11949 0.00061 0.00000 0.00235 0.00235 2.12184 A12 1.92729 -0.00038 0.00000 -0.00169 -0.00169 1.92559 A13 2.21361 0.00051 0.00000 0.00284 0.00284 2.21645 A14 2.14229 -0.00013 0.00000 -0.00115 -0.00115 2.14114 A15 1.96450 -0.00067 0.00000 -0.00310 -0.00310 1.96140 A16 1.87400 0.00037 0.00000 0.00275 0.00275 1.87675 A17 1.91244 0.00013 0.00000 -0.00004 -0.00004 1.91240 A18 1.91953 0.00007 0.00000 0.00017 0.00017 1.91970 A19 1.87984 0.00022 0.00000 0.00049 0.00049 1.88033 A20 1.91348 -0.00012 0.00000 -0.00026 -0.00026 1.91321 A21 1.83540 0.00004 0.00000 0.00166 0.00167 1.83707 A22 1.94216 0.00001 0.00000 0.00263 0.00263 1.94479 A23 1.95232 0.00057 0.00000 0.00625 0.00626 1.95858 A24 1.92756 0.00012 0.00000 -0.00182 -0.00184 1.92572 A25 1.96063 -0.00062 0.00000 -0.00601 -0.00602 1.95461 A26 1.84794 -0.00013 0.00000 -0.00269 -0.00271 1.84522 A27 2.09101 0.00004 0.00000 0.00031 0.00031 2.09132 A28 2.11577 0.00005 0.00000 0.00037 0.00037 2.11614 A29 2.07438 -0.00009 0.00000 -0.00069 -0.00068 2.07369 A30 2.08699 -0.00049 0.00000 -0.00266 -0.00267 2.08432 A31 2.12966 -0.00003 0.00000 -0.00006 -0.00007 2.12959 A32 2.06332 0.00053 0.00000 0.00343 0.00342 2.06674 A33 2.07167 -0.00054 0.00000 -0.00187 -0.00188 2.06979 A34 2.09142 0.00001 0.00000 0.00032 0.00031 2.09174 A35 2.11776 0.00054 0.00000 0.00198 0.00198 2.11974 A36 2.03981 0.00086 0.00000 0.00418 0.00417 2.04398 A37 2.08208 -0.00045 0.00000 -0.00199 -0.00200 2.08008 A38 2.15807 -0.00040 0.00000 -0.00163 -0.00164 2.15643 A39 2.15564 -0.00273 0.00000 -0.01047 -0.01046 2.14518 A40 2.07592 -0.00101 0.00000 -0.00408 -0.00408 2.07183 A41 2.12044 -0.00089 0.00000 -0.00361 -0.00361 2.11683 A42 2.08570 0.00191 0.00000 0.00773 0.00773 2.09343 A43 2.23133 0.00036 0.00000 0.00166 0.00165 2.23298 A44 2.04679 -0.00034 0.00000 -0.00178 -0.00178 2.04501 A45 2.00491 -0.00002 0.00000 0.00022 0.00022 2.00513 A46 1.96493 0.00022 0.00000 0.00087 0.00087 1.96580 A47 2.18869 0.00034 0.00000 0.00127 0.00126 2.18995 A48 2.12854 -0.00056 0.00000 -0.00234 -0.00234 2.12619 A49 1.94459 0.00009 0.00000 0.00026 0.00026 1.94485 A50 2.10284 -0.00024 0.00000 -0.00135 -0.00135 2.10149 A51 2.23569 0.00015 0.00000 0.00105 0.00105 2.23674 A52 2.00168 -0.00004 0.00000 -0.00005 -0.00006 2.00162 A53 2.08921 0.00040 0.00000 0.00154 0.00154 2.09075 A54 2.19222 -0.00035 0.00000 -0.00146 -0.00146 2.19076 A55 2.12666 -0.00058 0.00000 -0.00237 -0.00237 2.12430 A56 2.08050 0.00014 0.00000 0.00052 0.00052 2.08102 A57 2.07602 0.00044 0.00000 0.00184 0.00184 2.07787 A58 2.10802 -0.00028 0.00000 -0.00116 -0.00116 2.10687 A59 2.10336 0.00032 0.00000 0.00170 0.00170 2.10506 A60 2.07176 -0.00004 0.00000 -0.00054 -0.00054 2.07123 A61 2.09204 -0.00032 0.00000 -0.00131 -0.00131 2.09073 A62 2.10237 -0.00009 0.00000 -0.00093 -0.00093 2.10143 A63 2.08878 0.00041 0.00000 0.00224 0.00224 2.09102 A64 2.09036 0.00072 0.00000 0.00299 0.00299 2.09335 A65 2.09443 -0.00030 0.00000 -0.00125 -0.00125 2.09318 A66 2.09839 -0.00042 0.00000 -0.00174 -0.00174 2.09666 A67 2.09342 -0.00049 0.00000 -0.00215 -0.00215 2.09128 A68 2.08817 0.00047 0.00000 0.00245 0.00245 2.09062 A69 2.10159 0.00003 0.00000 -0.00030 -0.00030 2.10129 A70 2.10650 -0.00007 0.00000 -0.00022 -0.00022 2.10628 A71 2.07281 0.00032 0.00000 0.00188 0.00188 2.07469 A72 2.10387 -0.00025 0.00000 -0.00166 -0.00166 2.10222 A73 3.13994 0.00002 0.00000 0.00095 0.00095 3.14089 A74 3.14127 0.00000 0.00000 0.00019 0.00019 3.14146 D1 -0.00311 -0.00007 0.00000 -0.00462 -0.00462 -0.00774 D2 3.09033 -0.00017 0.00000 -0.00948 -0.00949 3.08084 D3 -0.00454 0.00009 0.00000 0.00578 0.00577 0.00123 D4 3.12615 0.00005 0.00000 0.00257 0.00257 3.12872 D5 -2.90331 -0.00010 0.00000 0.00450 0.00450 -2.89881 D6 -0.81603 0.00007 0.00000 0.00472 0.00471 -0.81132 D7 1.24700 0.00029 0.00000 0.00718 0.00718 1.25419 D8 0.00335 -0.00004 0.00000 -0.00122 -0.00122 0.00213 D9 3.13754 -0.00001 0.00000 -0.00049 -0.00049 3.13705 D10 -0.00673 0.00002 0.00000 0.00097 0.00097 -0.00577 D11 3.13296 0.00005 0.00000 0.00205 0.00205 3.13502 D12 -0.00553 -0.00002 0.00000 -0.00027 -0.00027 -0.00580 D13 -3.09932 -0.00002 0.00000 -0.00178 -0.00178 -3.10110 D14 0.00134 0.00003 0.00000 0.00094 0.00093 0.00227 D15 -3.13298 0.00001 0.00000 0.00021 0.00021 -3.13278 D16 0.00817 -0.00001 0.00000 -0.00050 -0.00050 0.00767 D17 -3.13162 -0.00004 0.00000 -0.00154 -0.00154 -3.13316 D18 3.09637 0.00004 0.00000 0.00139 0.00138 3.09776 D19 -0.04342 0.00001 0.00000 0.00035 0.00035 -0.04307 D20 1.77852 0.00003 0.00000 0.00273 0.00273 1.78124 D21 -0.33638 0.00010 0.00000 0.00257 0.00257 -0.33381 D22 -2.41344 -0.00004 0.00000 0.00131 0.00131 -2.41213 D23 -1.30465 -0.00000 0.00000 0.00077 0.00077 -1.30388 D24 2.86363 0.00007 0.00000 0.00062 0.00062 2.86425 D25 0.78657 -0.00007 0.00000 -0.00064 -0.00064 0.78593 D26 0.01020 0.00002 0.00000 0.00209 0.00208 0.01229 D27 -3.08513 0.00010 0.00000 0.00665 0.00664 -3.07849 D28 -0.01407 0.00005 0.00000 0.00248 0.00248 -0.01159 D29 3.14031 0.00002 0.00000 0.00021 0.00021 3.14052 D30 1.14997 -0.00018 0.00000 -0.01232 -0.01232 1.13765 D31 -0.94699 -0.00028 0.00000 -0.01547 -0.01546 -0.96245 D32 -3.00573 0.00020 0.00000 -0.00704 -0.00704 -3.01277 D33 -3.04452 -0.00010 0.00000 -0.01075 -0.01075 -3.05527 D34 1.14170 -0.00020 0.00000 -0.01390 -0.01389 1.12781 D35 -0.91704 0.00028 0.00000 -0.00547 -0.00547 -0.92251 D36 -0.96003 -0.00008 0.00000 -0.01068 -0.01068 -0.97071 D37 -3.05700 -0.00018 0.00000 -0.01382 -0.01382 -3.07081 D38 1.16745 0.00030 0.00000 -0.00539 -0.00540 1.16205 D39 -0.06868 0.00027 0.00000 0.04177 0.04177 -0.02690 D40 -3.14106 0.00026 0.00000 0.04187 0.04187 -3.09919 D41 1.96292 0.00040 0.00000 0.04429 0.04429 2.00722 D42 -1.10946 0.00040 0.00000 0.04439 0.04439 -1.06507 D43 -2.19360 -0.00036 0.00000 0.03435 0.03435 -2.15925 D44 1.01720 -0.00036 0.00000 0.03445 0.03445 1.05165 D45 0.10867 -0.00002 0.00000 0.00311 0.00310 0.11177 D46 -3.01261 -0.00012 0.00000 -0.00343 -0.00343 -3.01604 D47 -1.95082 -0.00005 0.00000 0.00080 0.00080 -1.95001 D48 1.21108 -0.00015 0.00000 -0.00574 -0.00572 1.20536 D49 2.22706 0.00025 0.00000 0.00820 0.00820 2.23525 D50 -0.89422 0.00014 0.00000 0.00167 0.00167 -0.89256 D51 -3.10014 -0.00003 0.00000 -0.00221 -0.00221 -3.10235 D52 -0.04625 0.00019 0.00000 0.00762 0.00761 -0.03864 D53 -0.02612 -0.00002 0.00000 -0.00226 -0.00226 -0.02838 D54 3.02777 0.00020 0.00000 0.00756 0.00756 3.03533 D55 0.06673 0.00000 0.00000 -0.00042 -0.00042 0.06631 D56 -3.12513 0.00004 0.00000 0.00035 0.00035 -3.12479 D57 -3.00631 -0.00000 0.00000 -0.00036 -0.00036 -3.00667 D58 0.08502 0.00004 0.00000 0.00041 0.00041 0.08543 D59 -3.13816 -0.00009 0.00000 -0.00410 -0.00409 3.14094 D60 -0.06996 0.00008 0.00000 0.00265 0.00266 -0.06731 D61 0.08781 -0.00028 0.00000 -0.01339 -0.01339 0.07442 D62 -3.12718 -0.00011 0.00000 -0.00664 -0.00665 -3.13383 D63 -3.11205 0.00017 0.00000 0.00643 0.00643 -3.10561 D64 0.11259 -0.00001 0.00000 -0.00061 -0.00060 0.11199 D65 0.10376 0.00001 0.00000 -0.00031 -0.00031 0.10345 D66 -2.95479 -0.00016 0.00000 -0.00734 -0.00734 -2.96213 D67 -0.04353 -0.00005 0.00000 -0.00185 -0.00185 -0.04537 D68 3.01105 0.00014 0.00000 0.00552 0.00552 3.01658 D69 3.03964 0.00009 0.00000 0.00269 0.00268 3.04232 D70 -0.05037 0.00005 0.00000 0.00190 0.00190 -0.04847 D71 0.08143 0.00002 0.00000 0.00054 0.00054 0.08197 D72 -3.11257 -0.00007 0.00000 -0.00465 -0.00466 -3.11722 D73 -3.08006 0.00012 0.00000 0.00692 0.00692 -3.07314 D74 0.00913 0.00003 0.00000 0.00172 0.00173 0.01085 D75 0.01157 -0.00009 0.00000 -0.00604 -0.00604 0.00553 D76 3.13950 -0.00006 0.00000 -0.00359 -0.00359 3.13591 D77 -3.11809 -0.00005 0.00000 -0.00251 -0.00251 -3.12060 D78 0.00984 -0.00001 0.00000 -0.00006 -0.00006 0.00978 D79 -3.04800 0.00001 0.00000 0.00037 0.00037 -3.04763 D80 0.09275 0.00001 0.00000 0.00038 0.00038 0.09313 D81 0.10789 -0.00003 0.00000 -0.00218 -0.00218 0.10571 D82 -3.03455 -0.00003 0.00000 -0.00216 -0.00216 -3.03671 D83 -3.13788 -0.00001 0.00000 -0.00033 -0.00032 -3.13820 D84 0.01307 -0.00002 0.00000 -0.00099 -0.00099 0.01208 D85 0.00456 -0.00001 0.00000 -0.00034 -0.00034 0.00422 D86 -3.12768 -0.00002 0.00000 -0.00101 -0.00101 -3.12869 D87 3.13804 0.00001 0.00000 0.00059 0.00059 3.13863 D88 -0.00299 0.00001 0.00000 0.00069 0.00069 -0.00230 D89 -0.00437 0.00001 0.00000 0.00061 0.00061 -0.00376 D90 3.13778 0.00001 0.00000 0.00070 0.00070 3.13849 D91 -0.00149 -0.00000 0.00000 -0.00014 -0.00014 -0.00163 D92 -3.13986 -0.00001 0.00000 -0.00025 -0.00025 -3.14011 D93 3.13092 0.00001 0.00000 0.00053 0.00053 3.13144 D94 -0.00745 0.00001 0.00000 0.00041 0.00041 -0.00704 D95 -0.00183 0.00001 0.00000 0.00036 0.00036 -0.00147 D96 3.14152 0.00000 0.00000 0.00010 0.00010 -3.14156 D97 3.13657 0.00001 0.00000 0.00047 0.00047 3.13703 D98 -0.00327 0.00000 0.00000 0.00021 0.00021 -0.00306 D99 0.00201 -0.00000 0.00000 -0.00010 -0.00010 0.00191 D100 -3.14033 -0.00001 0.00000 -0.00027 -0.00027 -3.14060 D101 -3.14134 0.00000 0.00000 0.00016 0.00016 -3.14118 D102 -0.00050 -0.00000 0.00000 -0.00001 -0.00001 -0.00051 D103 0.00112 -0.00001 0.00000 -0.00039 -0.00039 0.00073 D104 -3.14105 -0.00001 0.00000 -0.00049 -0.00049 -3.14153 D105 -3.13972 -0.00001 0.00000 -0.00022 -0.00022 -3.13994 D106 0.00130 -0.00001 0.00000 -0.00031 -0.00031 0.00099 Item Value Threshold Converged? Maximum Force 0.003230 0.000002 NO RMS Force 0.000538 0.000001 NO Maximum Displacement 0.120737 0.000006 NO RMS Displacement 0.023463 0.000004 NO Predicted change in Energy=-1.320969D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.194486 5.339172 7.726933 2 9 0 -0.355945 7.426153 1.495287 3 9 0 3.031121 10.158917 4.765503 4 8 0 2.729953 5.926269 5.039026 5 1 0 1.779341 5.753925 5.015214 6 7 0 5.126341 6.100892 1.602020 7 7 0 4.906245 8.154414 2.521875 8 7 0 4.747336 7.194338 3.458907 9 7 0 1.884022 7.708694 8.751815 10 7 0 -0.121404 9.172768 15.934587 11 6 0 5.132122 7.448732 1.430301 12 6 0 4.876507 5.979101 2.889960 13 6 0 4.427009 7.537826 4.818522 14 6 0 2.932378 7.318430 5.144330 15 6 0 2.031345 8.107324 4.129551 16 6 0 1.196089 7.409007 3.253053 17 6 0 0.438442 8.112366 2.327920 18 6 0 0.429967 9.511852 2.303634 19 6 0 1.296212 10.156844 3.148802 20 6 0 2.104819 9.496994 4.024918 21 6 0 2.576954 7.833883 6.478375 22 6 0 2.210064 7.109351 7.602440 23 6 0 1.753073 5.487600 9.357627 24 6 0 1.636233 6.825278 9.734180 25 6 0 1.262614 7.306839 11.073172 26 6 0 1.103975 6.429380 12.153546 27 6 0 0.747814 6.904877 13.404678 28 6 0 0.545140 8.277946 13.595693 29 6 0 0.704907 9.164343 12.522463 30 6 0 1.060672 8.678778 11.275388 31 6 0 0.177469 8.772042 14.885895 32 1 0 5.313450 7.924256 0.476024 33 1 0 4.780111 5.059829 3.449420 34 1 0 1.171821 6.326175 3.222861 35 1 0 -0.299332 10.027479 1.681287 36 1 0 2.587007 8.910512 6.612355 37 1 0 1.586592 4.606536 9.961902 38 1 0 1.265733 5.363754 12.028241 39 1 0 0.627695 6.221117 14.237987 40 1 0 0.548250 10.227068 12.673422 41 1 0 1.187093 9.355592 10.437818 42 1 0 4.689657 8.584337 4.962914 43 1 0 5.011625 6.915009 5.501151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.049369 0.000000 3 F 5.718388 5.443760 0.000000 4 O 2.802900 4.932596 4.252156 0.000000 5 H 2.774488 4.443611 4.586203 0.966401 0.000000 6 N 6.833049 5.641203 5.555640 4.193588 4.792984 7 N 6.509367 5.410628 3.545136 4.004614 4.664399 8 N 5.307987 5.472935 3.666240 2.859128 3.647722 9 N 2.600271 7.599637 4.817687 4.204455 4.218325 10 N 9.350155 14.546445 11.647289 11.721060 11.598880 11 C 7.261373 5.488499 4.783606 4.594694 5.192795 12 C 5.567680 5.605143 4.939025 3.037923 3.762958 13 C 4.275172 5.825205 2.970089 2.350690 3.198615 14 C 3.336433 4.913266 2.867337 1.410737 1.947779 15 C 4.542075 3.619736 2.369181 2.464184 2.527131 16 C 5.029574 2.344962 3.635499 2.782256 2.486904 17 C 6.318516 1.339857 4.105139 4.168950 3.818613 18 C 7.066609 2.370912 3.639436 5.062481 4.826541 19 C 6.706426 3.594497 2.371421 4.850395 4.806517 20 C 5.567804 4.091794 1.358177 3.764212 3.885510 21 C 2.815806 5.796491 2.923351 2.394603 2.665192 22 C 1.774620 6.631899 4.245256 2.870725 2.952362 23 C 1.695889 8.367935 6.673995 4.449386 4.350652 24 C 2.559140 8.497599 6.143828 4.903969 4.841169 25 C 3.992169 9.714414 7.144834 6.361601 6.275141 26 C 4.687502 10.803861 8.497442 7.315280 7.201954 27 C 6.064741 11.971784 9.509869 8.652784 8.530641 28 C 6.767502 12.163772 9.364316 9.138947 9.028763 29 C 6.312518 11.213622 8.159097 8.401652 8.315295 30 C 5.003002 9.961237 6.960753 7.018191 6.947015 31 C 8.191684 13.468642 10.606087 10.562879 10.445351 32 H 8.305798 5.781786 5.348118 5.611364 6.148538 33 H 5.006057 5.983076 5.549030 2.735089 3.455156 34 H 4.722995 2.555099 4.530635 2.426140 1.977140 35 H 8.046688 2.608581 4.541100 6.104990 5.805102 36 H 3.761759 6.086762 2.273019 3.376612 3.628667 37 H 2.429275 9.132757 7.740682 5.223377 5.081670 38 H 4.400504 10.854789 8.880177 7.163063 7.042625 39 H 6.754738 12.837291 10.536160 9.440726 9.306132 40 H 7.146283 11.559125 8.288816 9.029988 8.953922 41 H 4.949280 9.277530 6.018382 6.579333 6.536619 42 H 4.939309 6.230885 2.295433 3.303265 4.060037 43 H 3.920924 6.717070 3.871242 2.529268 3.468705 6 7 8 9 10 6 N 0.000000 7 N 2.260869 0.000000 8 N 2.187990 1.350936 0.000000 9 N 8.013565 6.938635 6.039702 0.000000 10 N 15.569128 14.360194 13.537408 7.599833 0.000000 11 C 1.358747 1.319296 2.080390 8.013883 15.522441 12 C 1.317588 2.206436 1.348031 6.804984 14.329722 13 C 3.591619 2.425786 1.438452 4.686873 12.121386 14 C 4.340948 3.387077 2.479944 3.776944 11.366346 15 C 4.471373 3.294220 2.942773 4.641760 12.046925 16 C 4.459143 3.854285 3.563680 5.549725 12.871206 17 C 5.152606 4.472208 4.548459 6.596900 13.659403 18 C 5.846609 4.682663 5.034403 6.851620 13.646314 19 C 5.789056 4.175536 4.558823 6.142696 12.901719 20 C 5.151071 3.451036 3.550421 5.058688 12.120290 21 C 5.769009 4.602415 3.773163 2.379991 9.924400 22 C 6.747348 5.845827 4.859407 1.336629 8.894836 23 C 8.479653 7.986358 6.831798 2.305952 7.768560 24 C 8.879055 8.029753 7.013859 1.344197 6.858939 25 C 10.299777 9.333762 8.374543 2.436459 5.388001 26 C 11.296993 10.497719 9.458118 3.717108 4.829493 27 C 12.614302 11.717052 10.723727 4.856565 3.507037 28 C 13.022103 11.902267 11.026654 5.057649 2.591411 29 C 12.173326 10.894171 10.117815 4.210345 3.510763 30 C 10.805054 9.575352 8.768832 2.826196 4.832129 31 C 14.425245 13.251859 12.407613 6.455227 1.161750 32 H 2.151170 2.098641 3.122636 8.960813 16.433612 33 H 2.148622 3.233065 2.134781 6.596909 14.029273 34 H 4.279733 4.216606 3.686968 5.743511 13.090588 35 H 6.697932 5.595801 6.054377 7.754751 14.280013 36 H 6.280577 4.762623 4.190049 2.552615 9.711245 37 H 9.200573 8.886031 7.679581 3.343076 7.709779 38 H 11.142430 10.555193 9.429001 4.076271 5.629590 39 H 13.413423 12.621843 11.580464 5.821454 3.485950 40 H 12.671234 11.240192 10.570575 4.848246 3.492161 41 H 10.206962 8.828198 8.127210 2.457761 5.653323 42 H 4.201642 2.488055 2.048770 4.795217 11.994589 43 H 3.984867 3.228516 2.078132 4.580247 11.844917 11 12 13 14 15 11 C 0.000000 12 C 2.087046 0.000000 13 C 3.461960 2.520124 0.000000 14 C 4.318549 3.264296 1.545383 0.000000 15 C 4.163474 3.763093 2.556993 1.569710 0.000000 16 C 4.337783 3.965091 3.592510 2.569013 1.397693 17 C 4.824600 4.956120 4.737284 3.844765 2.404837 18 C 5.208593 5.709276 5.118377 4.375239 2.805545 19 C 5.000133 5.508089 4.410114 3.836113 2.388058 20 C 4.482408 4.620169 3.140177 2.585358 1.395539 21 C 5.671003 4.648105 2.503091 1.473667 2.426816 22 C 6.837318 5.531262 3.584500 2.570556 3.617852 23 C 8.837790 7.199176 5.653038 4.742845 5.854330 24 C 9.031299 7.619629 5.697355 4.794781 5.762953 25 C 10.391256 9.043676 7.013373 6.159498 7.031757 26 C 11.500133 10.012432 8.128579 7.298122 8.249850 27 C 12.763372 11.334128 9.362648 8.554338 9.440409 28 C 13.027847 11.775320 9.625769 8.834315 9.583620 29 C 12.065638 10.969646 8.709208 7.925015 8.562575 30 C 10.724526 9.600221 7.370557 6.553144 7.234069 31 C 14.399748 13.182713 10.996994 10.227443 10.935156 32 H 1.081502 3.130756 4.448864 5.275378 4.914670 33 H 3.147636 1.080439 2.852997 3.374628 4.159990 34 H 4.489699 3.735771 3.822366 2.788579 2.175629 35 H 6.017776 6.681285 6.195072 5.456699 3.887550 36 H 5.955511 5.262244 2.913368 2.192967 2.667994 37 H 9.666286 7.919586 6.566185 5.689860 6.816864 38 H 11.472246 9.845025 8.167025 7.347564 8.396585 39 H 13.632085 12.119765 10.241818 9.445118 10.378270 40 H 12.455473 11.510654 9.163855 8.416143 8.926960 41 H 10.016723 9.054426 6.736306 5.934397 6.485767 42 H 3.736942 3.334562 1.088585 2.173352 2.826421 43 H 4.107457 2.777139 1.093463 2.147869 3.490698 16 17 18 19 20 16 C 0.000000 17 C 1.387305 0.000000 18 C 2.431111 1.399722 0.000000 19 C 2.751636 2.364214 1.371388 0.000000 20 C 2.404424 2.752056 2.401701 1.362654 0.000000 21 C 3.534120 4.677292 4.985338 4.257054 3.001383 22 C 4.476059 5.653782 6.084251 5.473320 4.302393 23 C 6.424006 7.618034 8.228247 7.782036 6.681075 24 C 6.522229 7.612095 7.992858 7.387974 6.320864 25 C 7.821069 8.820860 9.080759 8.421360 7.428592 26 C 8.954715 9.990912 10.342954 9.747634 8.745659 27 C 10.174015 11.146673 11.407477 10.773070 9.825500 28 C 10.399471 11.269496 11.359859 10.641048 9.773353 29 C 9.446926 10.252140 10.228432 9.444587 8.618508 30 C 8.123331 8.986945 9.032395 8.263265 7.370823 31 C 11.756634 12.577997 12.606521 11.871336 11.054459 32 H 4.992999 5.218295 5.450599 5.316615 5.036215 33 H 4.289803 5.424558 6.329067 6.181220 5.213139 34 H 1.083524 2.128202 3.397626 3.833403 3.401158 35 H 3.400460 2.151767 1.088606 2.171657 3.399112 36 H 3.933711 4.858987 4.855874 3.900730 2.696535 37 H 7.281139 8.478607 9.167823 8.792529 7.709275 38 H 9.010650 10.116101 10.605338 10.090544 9.046597 39 H 11.063585 12.060777 12.381309 11.785877 10.826821 40 H 9.854161 10.559992 10.395096 9.554201 8.817740 41 H 7.443797 8.238722 8.170839 7.333735 6.479776 42 H 4.063255 5.023821 5.106566 4.156832 2.897269 43 H 4.456040 5.693599 6.161112 5.463272 4.158778 21 22 23 24 25 21 C 0.000000 22 C 1.386751 0.000000 23 C 3.804460 2.433023 0.000000 24 C 3.535889 2.225825 1.394570 0.000000 25 C 4.808059 3.603143 2.548190 1.471187 0.000000 26 C 6.029085 4.732691 3.020835 2.508658 1.400824 27 C 7.223745 5.987149 4.404298 3.777324 2.421263 28 C 7.414964 6.329034 5.215970 4.267554 2.796593 29 C 6.465732 5.540317 4.963192 3.756742 2.421116 30 C 5.101401 4.156290 3.786930 2.478317 1.401389 31 C 8.793410 7.742396 6.620561 5.697196 4.226253 32 H 6.597332 7.815426 9.874029 10.022133 11.361779 33 H 4.660884 5.296532 6.652282 7.245619 8.691572 34 H 3.853044 4.568591 6.219037 6.546912 7.911847 35 H 6.008073 7.062053 9.151452 8.879730 9.901973 36 H 1.084981 2.089626 4.466351 3.872721 4.921856 37 H 4.850932 3.495692 1.081266 2.230949 2.937944 38 H 6.214648 4.850421 2.717538 2.745184 2.165120 39 H 8.161630 6.879196 5.061860 4.654721 3.405579 40 H 6.944176 6.180342 5.908354 4.625475 3.405709 41 H 4.463687 3.759180 4.055676 2.664456 2.146339 42 H 2.706162 3.910379 6.125913 5.931498 7.121227 43 H 2.779733 3.507411 5.246720 5.414782 6.727261 26 27 28 29 30 26 C 0.000000 27 C 1.385019 0.000000 28 C 2.410245 1.401030 0.000000 29 C 2.788436 2.425971 1.401089 0.000000 30 C 2.415125 2.788994 2.410448 1.384752 0.000000 31 C 3.716477 2.450633 1.429661 2.453141 3.718132 32 H 12.502754 13.748973 13.963796 12.957360 11.631065 33 H 9.547327 10.898201 11.455921 10.759852 9.390249 34 H 8.931539 10.207060 10.573447 9.734259 8.389891 35 H 11.161711 12.177236 12.071747 10.921749 9.783424 36 H 6.249816 7.317162 7.303175 6.207745 4.911951 37 H 2.891191 4.223580 5.269565 5.301645 4.311031 38 H 1.085093 2.130230 3.386544 3.873404 3.405617 39 H 2.148280 1.084601 2.156364 3.407575 3.873572 40 H 3.873181 3.407567 2.156309 1.084764 2.148087 41 H 3.393133 3.873143 3.397882 2.148214 1.084243 42 H 8.319023 9.466894 9.581011 8.565128 7.281880 43 H 7.730455 8.980308 9.344983 8.538509 7.215450 31 32 33 34 35 31 C 0.000000 32 H 15.321273 0.000000 33 H 12.874695 4.162989 0.000000 34 H 11.958150 5.220352 3.830760 0.000000 35 H 13.272721 6.113880 7.321515 4.270877 0.000000 36 H 8.618381 6.786808 5.444412 4.491127 5.821856 37 H 6.601725 10.718144 7.267493 6.967342 10.075312 38 H 4.578966 12.505754 9.275741 8.858317 11.456841 39 H 2.670151 14.637233 11.618275 11.029057 13.153649 40 H 2.673877 13.296111 11.388204 10.242992 11.026571 41 H 4.598398 10.877172 8.955504 7.825165 8.907173 42 H 10.902322 4.577882 3.836795 4.527941 6.143431 43 H 10.718724 5.134353 2.775768 4.503491 7.244660 36 37 38 39 40 36 H 0.000000 37 H 5.544773 0.000000 38 H 6.607350 2.223979 0.000000 39 H 8.319976 4.670252 2.454617 0.000000 40 H 6.528887 6.326205 4.958111 4.301374 0.000000 41 H 4.097806 4.789533 4.297721 4.957736 2.483045 42 H 2.692245 7.102238 8.486121 10.397659 8.905153 43 H 3.331003 6.079326 7.683814 9.799624 9.073749 41 42 43 41 H 0.000000 42 H 6.545026 0.000000 43 H 6.704787 1.783260 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3170613 0.0583759 0.0553078 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2804.8746839724 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= -0.030121 0.011607 -0.006611 Rot= 0.999999 -0.000169 -0.000060 0.001040 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= 36981363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1911 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2846 1368. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08595902 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000121045 0.000628790 0.000423081 2 9 -0.000457273 -0.000309510 -0.000352106 3 9 0.000141837 0.000626902 0.001059668 4 8 -0.000200335 0.001163440 0.000754240 5 1 0.000461014 -0.000062763 0.000202883 6 7 0.000233925 -0.000551060 -0.000476491 7 7 0.000019476 0.000691265 0.000624956 8 7 0.000082943 0.000308908 -0.001327479 9 7 -0.000228654 -0.000238530 0.000715053 10 7 -0.000008401 -0.000016631 0.000024215 11 6 -0.000306634 -0.000805061 0.001101245 12 6 0.000009986 0.000327122 -0.000107468 13 6 0.000562064 -0.000038562 0.000575068 14 6 -0.000045691 -0.001268568 -0.001013313 15 6 0.000516817 -0.000063023 0.000755140 16 6 -0.000183737 0.000090012 -0.000167181 17 6 0.000526048 0.000808274 0.000278464 18 6 -0.000171193 -0.001592148 -0.000064094 19 6 0.000563135 0.002165567 0.000239344 20 6 -0.001498669 -0.001671296 -0.000885720 21 6 -0.000103019 0.000196465 -0.000250881 22 6 -0.000067563 -0.000543049 -0.000682053 23 6 -0.000117336 -0.000528164 -0.000832388 24 6 0.000233139 0.000973921 0.000034797 25 6 -0.000038875 0.000062700 0.000128498 26 6 0.000063348 -0.000080921 -0.000239910 27 6 -0.000076605 0.000185181 0.000252277 28 6 0.000069067 -0.000219052 -0.000210995 29 6 -0.000084462 0.000128627 0.000236819 30 6 0.000099729 -0.000292207 -0.000210812 31 6 -0.000016097 0.000095438 0.000084890 32 1 -0.000042270 -0.000024038 0.000108969 33 1 -0.000004835 0.000018768 -0.000108656 34 1 -0.000263384 0.000130721 -0.000250867 35 1 -0.000042022 -0.000033112 -0.000009840 36 1 0.000211867 0.000242733 -0.000177940 37 1 0.000003667 -0.000023851 -0.000019428 38 1 -0.000018122 0.000027791 0.000015175 39 1 -0.000001363 0.000024076 -0.000004782 40 1 0.000006094 -0.000039441 0.000001921 41 1 -0.000002190 0.000019919 -0.000009943 42 1 -0.000022461 -0.000393614 -0.000072015 43 1 0.000075987 -0.000122021 -0.000142343 ------------------------------------------------------------------- Cartesian Forces: Max 0.002165567 RMS 0.000508559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001240799 RMS 0.000328411 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.03D-05 DEPred=-1.32D-04 R= 5.32D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.3916D-01 Trust test= 5.32D-01 RLast= 1.13D-01 DXMaxT set to 3.39D-01 ITU= 1 0 Eigenvalues --- 0.00226 0.00517 0.01114 0.01147 0.01194 Eigenvalues --- 0.01347 0.01541 0.01554 0.01628 0.01692 Eigenvalues --- 0.01694 0.01719 0.01794 0.01833 0.01937 Eigenvalues --- 0.02005 0.02053 0.02078 0.02080 0.02140 Eigenvalues --- 0.02147 0.02160 0.02181 0.02182 0.02188 Eigenvalues --- 0.02212 0.02215 0.02229 0.02253 0.02259 Eigenvalues --- 0.02261 0.02320 0.02451 0.02465 0.02505 Eigenvalues --- 0.02528 0.02584 0.04317 0.05250 0.05525 Eigenvalues --- 0.06761 0.07842 0.09444 0.12711 0.13324 Eigenvalues --- 0.15964 0.15981 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16084 Eigenvalues --- 0.16666 0.17648 0.19559 0.22003 0.22069 Eigenvalues --- 0.22129 0.22973 0.23458 0.23594 0.23669 Eigenvalues --- 0.23757 0.24105 0.24625 0.24947 0.24952 Eigenvalues --- 0.24969 0.24981 0.24992 0.24998 0.24999 Eigenvalues --- 0.25000 0.26022 0.27071 0.27812 0.28450 Eigenvalues --- 0.34013 0.34452 0.34949 0.34989 0.35284 Eigenvalues --- 0.35339 0.35366 0.35380 0.35424 0.35492 Eigenvalues --- 0.35521 0.35605 0.35779 0.35802 0.35872 Eigenvalues --- 0.39799 0.41006 0.41705 0.42433 0.42522 Eigenvalues --- 0.43119 0.44115 0.44497 0.45497 0.45563 Eigenvalues --- 0.46114 0.46618 0.46721 0.46938 0.47636 Eigenvalues --- 0.48261 0.48892 0.51698 0.51750 0.52074 Eigenvalues --- 0.53787 0.54097 0.54167 0.56034 0.57278 Eigenvalues --- 0.59283 0.62523 1.26729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.86140407D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.46378 1.46378 Iteration 1 RMS(Cart)= 0.06056897 RMS(Int)= 0.00194583 Iteration 2 RMS(Cart)= 0.00319777 RMS(Int)= 0.00001247 Iteration 3 RMS(Cart)= 0.00000771 RMS(Int)= 0.00001184 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35355 -0.00060 0.00345 -0.00912 -0.00567 3.34787 R2 3.20477 -0.00055 0.00780 -0.01844 -0.01064 3.19413 R3 2.53196 0.00065 -0.00397 0.00961 0.00564 2.53761 R4 2.56658 0.00098 -0.00509 0.01258 0.00749 2.57407 R5 1.82623 -0.00045 0.00884 -0.02026 -0.01143 1.81481 R6 2.66591 -0.00120 0.00227 -0.00691 -0.00464 2.66126 R7 2.56766 -0.00008 -0.00088 0.00186 0.00098 2.56864 R8 2.48988 -0.00040 -0.00493 0.01055 0.00562 2.49550 R9 2.55290 -0.00082 -0.00096 0.00111 0.00015 2.55305 R10 2.49311 0.00013 -0.00075 0.00181 0.00106 2.49417 R11 2.54741 0.00010 0.00380 -0.00834 -0.00454 2.54286 R12 2.71828 0.00018 -0.00267 0.00627 0.00359 2.72187 R13 2.52586 0.00054 -0.00137 0.00370 0.00233 2.52820 R14 2.54016 -0.00039 0.00167 -0.00418 -0.00251 2.53765 R15 2.19539 0.00002 -0.00037 0.00083 0.00046 2.19585 R16 2.04374 -0.00011 0.00066 -0.00168 -0.00102 2.04272 R17 2.04173 -0.00007 0.00142 -0.00329 -0.00187 2.03986 R18 2.92035 0.00047 0.00005 0.00103 0.00108 2.92143 R19 2.05713 -0.00039 0.00096 -0.00290 -0.00194 2.05519 R20 2.06634 0.00002 0.00283 -0.00626 -0.00343 2.06292 R21 2.96632 0.00018 0.00005 0.00036 0.00041 2.96674 R22 2.78483 -0.00045 0.00060 -0.00220 -0.00160 2.78322 R23 2.64126 0.00034 0.00145 -0.00275 -0.00131 2.63995 R24 2.63719 0.00001 -0.00000 0.00002 0.00003 2.63722 R25 2.62163 -0.00016 0.00041 -0.00117 -0.00078 2.62085 R26 2.04756 -0.00012 0.00111 -0.00269 -0.00158 2.04598 R27 2.64509 -0.00059 -0.00079 0.00087 0.00007 2.64516 R28 2.59155 0.00080 -0.00531 0.01293 0.00762 2.59917 R29 2.05717 0.00002 0.00064 -0.00138 -0.00075 2.05642 R30 2.57504 0.00037 -0.00204 0.00506 0.00303 2.57807 R31 2.62058 -0.00031 0.00183 -0.00451 -0.00268 2.61790 R32 2.05032 0.00022 -0.00022 0.00092 0.00070 2.05102 R33 2.63536 0.00056 -0.00364 0.00891 0.00527 2.64063 R34 2.04330 0.00001 0.00113 -0.00250 -0.00137 2.04193 R35 2.78014 0.00003 -0.00016 0.00041 0.00025 2.78039 R36 2.64717 -0.00002 -0.00079 0.00173 0.00094 2.64812 R37 2.64824 -0.00018 -0.00112 0.00221 0.00109 2.64934 R38 2.61731 0.00022 0.00081 -0.00148 -0.00067 2.61664 R39 2.05053 -0.00003 0.00204 -0.00461 -0.00257 2.04796 R40 2.64756 -0.00015 -0.00080 0.00156 0.00076 2.64832 R41 2.04960 -0.00002 0.00155 -0.00350 -0.00194 2.04766 R42 2.64767 -0.00006 -0.00063 0.00132 0.00069 2.64836 R43 2.70167 0.00013 0.00084 -0.00166 -0.00082 2.70085 R44 2.61680 0.00021 0.00121 -0.00241 -0.00120 2.61561 R45 2.04991 -0.00004 0.00142 -0.00325 -0.00182 2.04808 R46 2.04892 0.00002 0.00124 -0.00272 -0.00148 2.04744 A1 1.55323 0.00012 -0.00093 0.00228 0.00136 1.55460 A2 1.89544 0.00024 -0.01121 0.02595 0.01473 1.91017 A3 1.78855 -0.00081 -0.00516 0.00922 0.00406 1.79261 A4 1.78636 -0.00085 -0.00596 0.01082 0.00486 1.79122 A5 1.91415 0.00048 0.00071 -0.00037 0.00034 1.91449 A6 2.10842 -0.00018 -0.00439 0.00935 0.00495 2.11337 A7 2.25949 -0.00029 0.00356 -0.00866 -0.00510 2.25439 A8 1.95920 -0.00006 0.00247 -0.00556 -0.00309 1.95611 A9 2.01009 0.00096 0.00792 -0.01474 -0.00682 2.00328 A10 2.15123 -0.00045 -0.00449 0.00868 0.00418 2.15541 A11 2.12184 -0.00051 -0.00344 0.00607 0.00264 2.12448 A12 1.92559 0.00022 0.00248 -0.00492 -0.00244 1.92316 A13 2.21645 -0.00019 -0.00416 0.00861 0.00445 2.22090 A14 2.14114 -0.00003 0.00168 -0.00369 -0.00201 2.13913 A15 1.96140 -0.00006 0.00454 -0.01038 -0.00584 1.95556 A16 1.87675 -0.00002 -0.00403 0.00883 0.00480 1.88156 A17 1.91240 -0.00009 0.00006 -0.00115 -0.00109 1.91131 A18 1.91970 0.00010 -0.00026 0.00139 0.00114 1.92084 A19 1.88033 0.00007 -0.00072 0.00187 0.00115 1.88148 A20 1.91321 0.00001 0.00039 -0.00053 -0.00014 1.91307 A21 1.83707 -0.00060 -0.00244 0.00423 0.00179 1.83886 A22 1.94479 0.00050 -0.00385 0.01200 0.00815 1.95294 A23 1.95858 0.00013 -0.00916 0.01902 0.00987 1.96845 A24 1.92572 0.00085 0.00269 -0.00147 0.00115 1.92687 A25 1.95461 0.00021 0.00882 -0.01988 -0.01107 1.94354 A26 1.84522 -0.00101 0.00397 -0.01373 -0.00977 1.83545 A27 2.09132 0.00076 -0.00046 0.00330 0.00282 2.09414 A28 2.11614 -0.00028 -0.00054 0.00063 0.00007 2.11621 A29 2.07369 -0.00047 0.00100 -0.00329 -0.00229 2.07140 A30 2.08432 -0.00002 0.00391 -0.00896 -0.00507 2.07925 A31 2.12959 0.00038 0.00011 0.00132 0.00142 2.13101 A32 2.06674 -0.00037 -0.00500 0.00949 0.00449 2.07122 A33 2.06979 -0.00010 0.00275 -0.00643 -0.00367 2.06612 A34 2.09174 -0.00016 -0.00046 0.00054 0.00009 2.09182 A35 2.11974 0.00026 -0.00290 0.00700 0.00408 2.12383 A36 2.04398 0.00051 -0.00611 0.01514 0.00903 2.05302 A37 2.08008 -0.00031 0.00293 -0.00770 -0.00477 2.07531 A38 2.15643 -0.00021 0.00240 -0.00613 -0.00372 2.15270 A39 2.14518 -0.00124 0.01530 -0.03725 -0.02191 2.12327 A40 2.07183 -0.00037 0.00598 -0.01417 -0.00825 2.06358 A41 2.11683 -0.00058 0.00528 -0.01318 -0.00795 2.10888 A42 2.09343 0.00097 -0.01132 0.02813 0.01680 2.11024 A43 2.23298 -0.00047 -0.00242 0.00392 0.00149 2.23447 A44 2.04501 -0.00003 0.00261 -0.00623 -0.00362 2.04139 A45 2.00513 0.00050 -0.00032 0.00251 0.00219 2.00732 A46 1.96580 0.00004 -0.00127 0.00297 0.00171 1.96751 A47 2.18995 -0.00049 -0.00185 0.00275 0.00090 2.19085 A48 2.12619 0.00045 0.00343 -0.00643 -0.00301 2.12319 A49 1.94485 0.00008 -0.00037 0.00100 0.00063 1.94548 A50 2.10149 -0.00007 0.00197 -0.00458 -0.00260 2.09889 A51 2.23674 -0.00001 -0.00154 0.00350 0.00196 2.23870 A52 2.00162 -0.00018 0.00008 -0.00070 -0.00062 2.00100 A53 2.09075 0.00021 -0.00225 0.00558 0.00332 2.09408 A54 2.19076 -0.00003 0.00213 -0.00483 -0.00269 2.18806 A55 2.12430 0.00005 0.00347 -0.00759 -0.00412 2.12017 A56 2.08102 -0.00006 -0.00077 0.00155 0.00079 2.08181 A57 2.07787 0.00001 -0.00270 0.00604 0.00334 2.08120 A58 2.10687 -0.00001 0.00169 -0.00380 -0.00211 2.10476 A59 2.10506 0.00002 -0.00249 0.00561 0.00312 2.10818 A60 2.07123 -0.00001 0.00078 -0.00179 -0.00101 2.07022 A61 2.09073 -0.00002 0.00192 -0.00431 -0.00240 2.08833 A62 2.10143 0.00003 0.00136 -0.00293 -0.00157 2.09986 A63 2.09102 -0.00001 -0.00328 0.00725 0.00397 2.09499 A64 2.09335 0.00003 -0.00438 0.00984 0.00546 2.09881 A65 2.09318 0.00000 0.00183 -0.00408 -0.00224 2.09094 A66 2.09666 -0.00004 0.00254 -0.00576 -0.00322 2.09344 A67 2.09128 -0.00002 0.00314 -0.00707 -0.00392 2.08735 A68 2.09062 0.00000 -0.00359 0.00799 0.00440 2.09502 A69 2.10129 0.00002 0.00045 -0.00092 -0.00047 2.10081 A70 2.10628 0.00001 0.00032 -0.00069 -0.00036 2.10591 A71 2.07469 0.00000 -0.00275 0.00614 0.00339 2.07808 A72 2.10222 -0.00002 0.00243 -0.00545 -0.00303 2.09919 A73 3.14089 -0.00005 -0.00139 0.00096 -0.00043 3.14046 A74 3.14146 -0.00001 -0.00028 0.00023 -0.00005 3.14141 D1 -0.00774 0.00013 0.00677 -0.00936 -0.00259 -0.01033 D2 3.08084 0.00014 0.01389 -0.02447 -0.01058 3.07025 D3 0.00123 -0.00015 -0.00845 0.01216 0.00371 0.00494 D4 3.12872 -0.00003 -0.00376 0.00675 0.00298 3.13170 D5 -2.89881 -0.00044 -0.00659 0.00639 -0.00020 -2.89900 D6 -0.81132 0.00048 -0.00690 0.01363 0.00672 -0.80460 D7 1.25419 -0.00038 -0.01051 0.01699 0.00650 1.26068 D8 0.00213 0.00007 0.00179 -0.00211 -0.00032 0.00181 D9 3.13705 0.00002 0.00071 -0.00111 -0.00040 3.13666 D10 -0.00577 -0.00004 -0.00142 0.00215 0.00073 -0.00503 D11 3.13502 -0.00002 -0.00301 0.00608 0.00307 3.13809 D12 -0.00580 0.00003 0.00039 0.00026 0.00066 -0.00514 D13 -3.10110 0.00001 0.00260 -0.00597 -0.00338 -3.10448 D14 0.00227 -0.00006 -0.00137 0.00115 -0.00022 0.00205 D15 -3.13278 -0.00002 -0.00030 0.00015 -0.00015 -3.13293 D16 0.00767 0.00001 0.00073 -0.00168 -0.00095 0.00672 D17 -3.13316 -0.00001 0.00225 -0.00541 -0.00316 -3.13632 D18 3.09776 0.00005 -0.00203 0.00591 0.00388 3.10164 D19 -0.04307 0.00003 -0.00051 0.00218 0.00167 -0.04140 D20 1.78124 0.00007 -0.00399 0.01071 0.00671 1.78796 D21 -0.33381 -0.00000 -0.00376 0.00946 0.00570 -0.32811 D22 -2.41213 0.00006 -0.00192 0.00559 0.00368 -2.40845 D23 -1.30388 0.00001 -0.00113 0.00270 0.00157 -1.30231 D24 2.86425 -0.00006 -0.00090 0.00146 0.00055 2.86481 D25 0.78593 0.00000 0.00094 -0.00241 -0.00147 0.78446 D26 0.01229 -0.00006 -0.00305 0.00370 0.00065 0.01294 D27 -3.07849 -0.00005 -0.00972 0.01788 0.00816 -3.07033 D28 -0.01159 -0.00005 -0.00362 0.00592 0.00230 -0.00929 D29 3.14052 0.00000 -0.00030 0.00126 0.00095 3.14147 D30 1.13765 0.00027 0.01804 -0.02398 -0.00594 1.13171 D31 -0.96245 -0.00043 0.02263 -0.03999 -0.01736 -0.97982 D32 -3.01277 0.00016 0.01031 -0.00943 0.00088 -3.01189 D33 -3.05527 0.00026 0.01574 -0.01866 -0.00293 -3.05820 D34 1.12781 -0.00043 0.02033 -0.03468 -0.01435 1.11346 D35 -0.92251 0.00016 0.00801 -0.00412 0.00390 -0.91861 D36 -0.97071 0.00037 0.01563 -0.01738 -0.00175 -0.97246 D37 -3.07081 -0.00032 0.02023 -0.03340 -0.01318 -3.08399 D38 1.16205 0.00026 0.00790 -0.00284 0.00507 1.16712 D39 -0.02690 -0.00058 -0.06115 -0.02786 -0.08902 -0.11592 D40 -3.09919 -0.00080 -0.06129 -0.03863 -0.09994 3.08405 D41 2.00722 -0.00049 -0.06484 -0.01623 -0.08105 1.92616 D42 -1.06507 -0.00071 -0.06498 -0.02699 -0.09197 -1.15704 D43 -2.15925 -0.00038 -0.05028 -0.04923 -0.09950 -2.25875 D44 1.05165 -0.00061 -0.05042 -0.06000 -0.11042 0.94123 D45 0.11177 -0.00034 -0.00454 0.00023 -0.00431 0.10746 D46 -3.01604 -0.00030 0.00502 -0.01868 -0.01366 -3.02969 D47 -1.95001 0.00020 -0.00118 -0.00453 -0.00567 -1.95569 D48 1.20536 0.00024 0.00838 -0.02344 -0.01502 1.19034 D49 2.23525 -0.00031 -0.01200 0.01706 0.00503 2.24028 D50 -0.89256 -0.00027 -0.00244 -0.00184 -0.00432 -0.89688 D51 -3.10235 0.00002 0.00323 -0.00892 -0.00572 -3.10807 D52 -0.03864 -0.00007 -0.01114 0.01973 0.00857 -0.03007 D53 -0.02838 0.00024 0.00331 0.00173 0.00501 -0.02337 D54 3.03533 0.00015 -0.01106 0.03038 0.01930 3.05463 D55 0.06631 -0.00045 0.00062 -0.01260 -0.01201 0.05430 D56 -3.12479 0.00008 -0.00051 0.00471 0.00417 -3.12062 D57 -3.00667 -0.00071 0.00053 -0.02351 -0.02299 -3.02965 D58 0.08543 -0.00018 -0.00059 -0.00620 -0.00681 0.07862 D59 3.14094 -0.00001 0.00598 -0.01441 -0.00843 3.13250 D60 -0.06731 -0.00008 -0.00389 0.00485 0.00094 -0.06637 D61 0.07442 0.00004 0.01960 -0.04170 -0.02211 0.05231 D62 -3.13383 -0.00002 0.00973 -0.02244 -0.01273 3.13662 D63 -3.10561 -0.00013 -0.00941 0.01534 0.00592 -3.09970 D64 0.11199 -0.00002 0.00088 -0.00281 -0.00193 0.11006 D65 0.10345 -0.00007 0.00045 -0.00390 -0.00346 0.10000 D66 -2.96213 0.00004 0.01075 -0.02206 -0.01131 -2.97344 D67 -0.04537 0.00012 0.00270 -0.00140 0.00131 -0.04406 D68 3.01658 -0.00000 -0.00809 0.01761 0.00952 3.02610 D69 3.04232 0.00055 -0.00393 0.02452 0.02057 3.06289 D70 -0.04847 -0.00000 -0.00278 0.00674 0.00396 -0.04452 D71 0.08197 0.00001 -0.00079 0.00206 0.00127 0.08323 D72 -3.11722 0.00001 0.00682 -0.01406 -0.00724 -3.12447 D73 -3.07314 -0.00004 -0.01013 0.02055 0.01042 -3.06272 D74 0.01085 -0.00003 -0.00253 0.00443 0.00191 0.01276 D75 0.00553 0.00015 0.00884 -0.01311 -0.00427 0.00126 D76 3.13591 0.00009 0.00526 -0.00806 -0.00280 3.13311 D77 -3.12060 0.00002 0.00367 -0.00709 -0.00342 -3.12402 D78 0.00978 -0.00004 0.00009 -0.00203 -0.00195 0.00783 D79 -3.04763 -0.00005 -0.00054 -0.00100 -0.00154 -3.04917 D80 0.09313 -0.00004 -0.00056 -0.00080 -0.00136 0.09177 D81 0.10571 0.00002 0.00319 -0.00625 -0.00305 0.10265 D82 -3.03671 0.00002 0.00317 -0.00605 -0.00288 -3.03960 D83 -3.13820 0.00000 0.00048 -0.00101 -0.00054 -3.13874 D84 0.01208 -0.00000 0.00145 -0.00324 -0.00179 0.01028 D85 0.00422 -0.00000 0.00050 -0.00121 -0.00071 0.00351 D86 -3.12869 -0.00001 0.00147 -0.00344 -0.00197 -3.13065 D87 3.13863 -0.00000 -0.00087 0.00178 0.00091 3.13955 D88 -0.00230 -0.00000 -0.00101 0.00217 0.00116 -0.00114 D89 -0.00376 0.00000 -0.00089 0.00197 0.00108 -0.00268 D90 3.13849 0.00000 -0.00103 0.00235 0.00132 3.13981 D91 -0.00163 0.00000 0.00020 -0.00035 -0.00015 -0.00178 D92 -3.14011 0.00000 0.00037 -0.00078 -0.00041 -3.14052 D93 3.13144 0.00001 -0.00077 0.00187 0.00110 3.13255 D94 -0.00704 0.00000 -0.00060 0.00144 0.00084 -0.00620 D95 -0.00147 0.00000 -0.00053 0.00118 0.00065 -0.00081 D96 -3.14156 0.00000 -0.00015 0.00037 0.00022 -3.14135 D97 3.13703 0.00000 -0.00069 0.00159 0.00091 3.13794 D98 -0.00306 0.00000 -0.00031 0.00078 0.00047 -0.00259 D99 0.00191 -0.00000 0.00015 -0.00043 -0.00029 0.00163 D100 -3.14060 -0.00000 0.00040 -0.00088 -0.00048 -3.14109 D101 -3.14118 -0.00000 -0.00024 0.00039 0.00015 -3.14103 D102 -0.00051 -0.00000 0.00002 -0.00006 -0.00005 -0.00055 D103 0.00073 0.00000 0.00057 -0.00116 -0.00059 0.00014 D104 -3.14153 0.00000 0.00071 -0.00155 -0.00083 3.14082 D105 -3.13994 -0.00000 0.00032 -0.00071 -0.00039 -3.14033 D106 0.00099 -0.00000 0.00046 -0.00110 -0.00064 0.00035 Item Value Threshold Converged? Maximum Force 0.001241 0.000002 NO RMS Force 0.000328 0.000001 NO Maximum Displacement 0.381836 0.000006 NO RMS Displacement 0.061520 0.000004 NO Predicted change in Energy=-2.578485D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.172352 5.334941 7.730735 2 9 0 -0.208134 7.466085 1.346132 3 9 0 2.842014 10.149502 4.967562 4 8 0 2.720054 5.906411 5.026072 5 1 0 1.779093 5.717070 4.994040 6 7 0 5.131608 6.078943 1.616441 7 7 0 4.902961 8.133779 2.521341 8 7 0 4.737994 7.180153 3.464013 9 7 0 1.873719 7.711465 8.742209 10 7 0 -0.081755 9.184855 15.935807 11 6 0 5.137894 7.425699 1.432555 12 6 0 4.872679 5.963032 2.906173 13 6 0 4.411188 7.526737 4.823311 14 6 0 2.914993 7.296707 5.137097 15 6 0 2.015219 8.096367 4.129312 16 6 0 1.260556 7.412665 3.172940 17 6 0 0.503139 8.138300 2.265613 18 6 0 0.413517 9.533589 2.332448 19 6 0 1.199725 10.179654 3.257789 20 6 0 2.002518 9.491835 4.120126 21 6 0 2.559782 7.817968 6.468000 22 6 0 2.190864 7.101228 7.594643 23 6 0 1.747750 5.492330 9.359207 24 6 0 1.631948 6.834584 9.730097 25 6 0 1.266768 7.319297 11.070424 26 6 0 1.114822 6.439419 12.150440 27 6 0 0.767367 6.915174 13.403527 28 6 0 0.568200 8.289422 13.592690 29 6 0 0.720414 9.179098 12.520599 30 6 0 1.067014 8.692219 11.272159 31 6 0 0.209782 8.783999 14.884830 32 1 0 5.325258 7.896556 0.477744 33 1 0 4.775547 5.049895 3.473580 34 1 0 1.291743 6.334537 3.078710 35 1 0 -0.312680 10.044774 1.703535 36 1 0 2.581559 8.895479 6.596381 37 1 0 1.588492 4.613746 9.967725 38 1 0 1.273064 5.374656 12.025047 39 1 0 0.652052 6.230843 14.235708 40 1 0 0.565991 10.241250 12.670957 41 1 0 1.186884 9.370085 10.435492 42 1 0 4.666376 8.573691 4.970103 43 1 0 4.994670 6.907960 5.507679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.139443 0.000000 3 F 5.591383 5.442323 0.000000 4 O 2.818113 4.954677 4.245246 0.000000 5 H 2.791088 4.507256 4.558174 0.960355 0.000000 6 N 6.833398 5.523592 5.748191 4.179826 4.772681 7 N 6.513641 5.286797 3.780825 3.999992 4.659751 8 N 5.309637 5.388076 3.830461 2.852110 3.638227 9 N 2.600024 7.687410 4.596692 4.217129 4.246803 10 N 9.339488 14.691112 11.392163 11.731183 11.628007 11 C 7.268616 5.346878 5.018609 4.589940 5.185087 12 C 5.564411 5.523364 5.089150 3.021750 3.740316 13 C 4.274281 5.782092 3.059740 2.350853 3.198745 14 C 3.335716 4.914675 2.858759 1.408280 1.950894 15 C 4.540970 3.617547 2.366773 2.469185 2.542551 16 C 5.091346 2.344596 3.634825 2.798755 2.541717 17 C 6.364955 1.342843 4.100707 4.185233 3.864548 18 C 7.061420 2.373571 3.636038 5.072686 4.849195 19 C 6.665171 3.605545 2.370938 4.868145 4.823370 20 C 5.508640 4.084812 1.362140 3.767076 3.881044 21 C 2.812477 5.832556 2.786937 2.399770 2.682500 22 C 1.771618 6.703148 4.076460 2.881872 2.974656 23 C 1.690260 8.481188 6.494090 4.460145 4.371060 24 C 2.557032 8.606716 5.927451 4.916639 4.868339 25 C 3.988894 9.836602 6.909152 6.375146 6.304923 26 C 4.676755 10.933313 8.266901 7.322397 7.223372 27 C 6.054064 12.109330 9.269873 8.660967 8.554444 28 C 6.757572 12.298730 9.111694 9.148561 9.056492 29 C 6.310980 11.343074 7.905140 8.418847 8.351978 30 C 5.003476 10.082431 6.709862 7.036112 6.983792 31 C 8.181000 13.609111 10.351109 10.572469 10.473611 32 H 8.313157 5.617635 5.603635 5.606697 6.141855 33 H 4.998124 5.933050 5.654778 2.714572 3.425734 34 H 4.839008 2.555750 4.530459 2.452668 2.070571 35 H 8.042702 2.605438 4.540588 6.112510 5.825115 36 H 3.759208 6.114791 2.072067 3.379287 3.648799 37 H 2.421804 9.257190 7.564227 5.231763 5.098155 38 H 4.387643 10.982133 8.664228 7.166742 7.057504 39 H 6.740076 12.977169 10.298075 9.444538 9.324302 40 H 7.145492 11.685567 8.033119 9.048486 8.993046 41 H 4.956737 9.390833 5.765865 6.603747 6.580625 42 H 4.932621 6.174205 2.410701 3.302377 4.061682 43 H 3.921969 6.685742 3.928518 2.531586 3.467273 6 7 8 9 10 6 N 0.000000 7 N 2.256872 0.000000 8 N 2.186576 1.351017 0.000000 9 N 8.003470 6.932089 6.028741 0.000000 10 N 15.552173 14.349218 13.520150 7.598856 0.000000 11 C 1.359266 1.319858 2.084954 8.010464 15.513983 12 C 1.320563 2.204802 1.345626 6.790441 14.307268 13 C 3.591535 2.430927 1.440352 4.672326 12.100556 14 C 4.334898 3.390411 2.477121 3.775329 11.364759 15 C 4.482900 3.305454 2.948826 4.631089 12.040574 16 C 4.380245 3.769841 3.497336 5.610882 12.955046 17 C 5.107357 4.407250 4.504243 6.633775 13.722667 18 C 5.891318 4.706406 5.051753 6.821830 13.616839 19 C 5.913506 4.294406 4.643155 6.051867 12.781392 20 C 5.263789 3.579525 3.641042 4.954791 12.002031 21 C 5.759872 4.600690 3.765018 2.377825 9.923984 22 C 6.740321 5.844658 4.853473 1.337863 8.892768 23 C 8.470244 7.980540 6.822288 2.306754 7.761024 24 C 8.868485 8.022070 7.002197 1.342869 6.853567 25 C 10.288501 9.325884 8.362193 2.437780 5.382450 26 C 11.279612 10.485248 9.440873 3.716190 4.826823 27 C 12.596876 11.705132 10.706542 4.856540 3.504982 28 C 13.005439 11.890718 11.009440 5.056242 2.591223 29 C 12.164303 10.889057 10.107349 4.214297 3.508155 30 C 10.797362 9.570955 8.759543 2.830778 4.828247 31 C 14.408048 13.240264 12.390000 6.453745 1.161994 32 H 2.153567 2.100214 3.126646 8.958167 16.427027 33 H 2.152832 3.230068 2.130611 6.577462 13.999942 34 H 4.116809 4.072939 3.569338 5.857460 13.240685 35 H 6.736147 5.614590 6.067508 7.730951 14.260097 36 H 6.263819 4.751321 4.171845 2.550981 9.716062 37 H 9.189364 8.878343 7.668382 3.343517 7.700829 38 H 11.123105 10.540842 9.410466 4.074124 5.625584 39 H 13.391617 12.606261 11.559651 5.819214 3.486401 40 H 12.663806 11.236791 10.561428 4.852322 3.492104 41 H 10.206278 8.830145 8.124512 2.467787 5.647763 42 H 4.205622 2.499187 2.053141 4.771912 11.965155 43 H 3.980924 3.229437 2.077630 4.565976 11.819484 11 12 13 14 15 11 C 0.000000 12 C 2.093151 0.000000 13 C 3.469227 2.516658 0.000000 14 C 4.322216 3.253958 1.545954 0.000000 15 C 4.180118 3.769915 2.558667 1.569930 0.000000 16 C 4.250042 3.901286 3.558542 2.570704 1.397001 17 C 4.762639 4.922904 4.710486 3.843272 2.400317 18 C 5.250975 5.741268 5.119886 4.373452 2.803530 19 C 5.140517 5.603046 4.449980 3.845170 2.400973 20 C 4.617633 4.707861 3.187126 2.585620 1.395557 21 C 5.670647 4.634317 2.493496 1.472818 2.417336 22 C 6.838244 5.519907 3.576476 2.569457 3.609663 23 C 8.835315 7.185290 5.639775 4.737557 5.848448 24 C 9.027196 7.604465 5.681532 4.791181 5.753936 25 C 10.386792 9.027572 6.996916 6.158046 7.024461 26 C 11.490470 9.990241 8.107720 7.291265 8.239823 27 C 12.754070 11.311703 9.341925 8.549371 9.432042 28 C 13.019102 11.753395 9.604804 8.831194 9.575315 29 C 12.063717 10.955437 8.694847 7.929419 8.559353 30 C 10.723523 9.587559 7.357275 6.557551 7.230103 31 C 14.390795 13.160118 10.975732 10.224897 10.927654 32 H 1.080961 3.136974 4.456035 5.280035 4.932569 33 H 3.153018 1.079447 2.844166 3.358141 4.162978 34 H 4.323579 3.604287 3.767746 2.792430 2.175139 35 H 6.053242 6.707824 6.195841 5.455190 3.885847 36 H 5.946444 5.240813 2.892192 2.190151 2.654383 37 H 9.662011 7.903922 6.551193 5.682680 6.811593 38 H 11.460565 9.821267 8.145200 7.337170 8.384577 39 H 13.618780 12.093130 10.217811 9.436191 10.367142 40 H 12.455172 11.497901 9.150939 8.423016 8.925272 41 H 10.022174 9.048963 6.729832 5.946280 6.486632 42 H 3.748928 3.334353 1.087558 2.173918 2.821950 43 H 4.110378 2.770489 1.091649 2.147909 3.491323 16 17 18 19 20 16 C 0.000000 17 C 1.386893 0.000000 18 C 2.433562 1.399760 0.000000 19 C 2.768958 2.374188 1.375420 0.000000 20 C 2.402211 2.742155 2.392167 1.364257 0.000000 21 C 3.565063 4.689611 4.965139 4.211030 2.936816 22 C 4.529229 5.685288 6.063501 5.409933 4.221699 23 C 6.495763 7.672633 8.215065 7.713536 6.596129 24 C 6.593058 7.661097 7.968338 7.298431 6.218527 25 C 7.898038 8.875731 9.054466 8.320061 7.319009 26 C 9.031276 10.048391 10.317882 9.647581 8.636620 27 C 10.254542 11.207988 11.382008 10.666760 9.713203 28 C 10.479468 11.328272 11.329825 10.525303 9.655700 29 C 9.528419 10.309957 10.198935 9.329015 8.503502 30 C 8.201955 9.041165 9.002966 8.152313 7.257143 31 C 11.838626 12.639131 12.576395 11.752274 10.935895 32 H 4.901024 5.148567 5.499546 5.473683 5.181936 33 H 4.245966 5.408410 6.358695 6.256796 5.276225 34 H 1.082687 2.129927 3.400312 3.850385 3.399748 35 H 3.400328 2.148520 1.088212 2.172848 3.392020 36 H 3.957744 4.862993 4.825839 3.834680 2.612043 37 H 7.355990 8.539497 9.158759 8.726610 7.626374 38 H 9.083690 10.172368 10.582156 9.997910 8.942653 39 H 11.142343 12.122036 12.355267 11.679374 10.713675 40 H 9.934568 10.615910 10.363822 9.434678 8.702985 41 H 7.522072 8.290460 8.141508 7.223226 6.368981 42 H 4.022112 4.983611 5.095630 4.186742 2.943058 43 H 4.432758 5.674380 6.161411 5.492504 4.189832 21 22 23 24 25 21 C 0.000000 22 C 1.385330 0.000000 23 C 3.798297 2.428701 0.000000 24 C 3.531175 2.223433 1.397360 0.000000 25 C 4.806544 3.603133 2.549003 1.471319 0.000000 26 C 6.023158 4.727700 3.014723 2.506319 1.401324 27 C 7.220064 5.983653 4.397972 3.774663 2.419936 28 C 7.412818 6.326249 5.209361 4.262363 2.791230 29 C 6.470696 5.544801 4.964079 3.756933 2.420820 30 C 5.106135 4.161541 3.789733 2.479499 1.401968 31 C 8.791971 7.739719 6.613089 5.691577 4.220458 32 H 6.598273 7.817111 9.872145 10.018701 11.358232 33 H 4.640948 5.279366 6.633544 7.225741 8.670280 34 H 3.910981 4.667963 6.353101 6.678827 8.052196 35 H 5.992482 7.045378 9.142179 8.860734 9.882383 36 H 1.085351 2.090098 4.462047 3.869009 4.922406 37 H 4.843399 3.490263 1.080541 2.233938 2.939296 38 H 6.205335 4.842715 2.710328 2.743534 2.166327 39 H 8.154489 6.872355 5.052348 4.650293 3.403180 40 H 6.951559 6.186188 5.909017 4.624965 3.404498 41 H 4.476037 3.771752 4.063243 2.669162 2.148314 42 H 2.693056 3.896732 6.105522 5.906758 7.095404 43 H 2.771103 3.500585 5.232663 5.398342 6.708993 26 27 28 29 30 26 C 0.000000 27 C 1.384664 0.000000 28 C 2.408608 1.401431 0.000000 29 C 2.792565 2.430457 1.401453 0.000000 30 C 2.418424 2.791130 2.407473 1.384119 0.000000 31 C 3.713899 2.449014 1.429229 2.450803 3.714117 32 H 12.494113 13.740937 13.956567 12.956847 11.631214 33 H 9.519432 10.869619 11.427716 10.739785 9.372170 34 H 9.074061 10.354417 10.718622 9.877612 8.528879 35 H 11.143347 12.159388 12.050279 10.900714 9.761738 36 H 6.247489 7.317796 7.305427 6.216161 4.919153 37 H 2.884734 4.216107 5.262316 5.302186 4.313634 38 H 1.083736 2.128176 3.383814 3.876180 3.408155 39 H 2.146160 1.083573 2.158298 3.411522 3.874686 40 H 3.876349 3.411744 2.158525 1.083800 2.146429 41 H 3.396329 3.874509 3.393893 2.145168 1.083459 42 H 8.290108 9.437987 9.551171 8.540909 7.258469 43 H 7.707076 8.956258 9.320380 8.521055 7.199951 31 32 33 34 35 31 C 0.000000 32 H 15.314039 0.000000 33 H 12.845481 4.169017 0.000000 34 H 12.105989 5.047194 3.734048 0.000000 35 H 13.251758 6.156602 7.346560 4.269795 0.000000 36 H 8.621841 6.779635 5.417932 4.538288 5.799780 37 H 6.593162 10.714476 7.247169 7.106877 10.070122 38 H 4.575210 12.494817 9.246645 8.997703 11.439327 39 H 2.671249 14.625151 11.585389 11.175802 13.135149 40 H 2.674267 13.297469 11.369357 10.382694 11.004318 41 H 4.592912 10.883665 8.944873 7.959132 8.885436 42 H 10.872317 4.590635 3.829966 4.469824 6.133968 43 H 10.693252 5.136815 2.763689 4.465464 7.244245 36 37 38 39 40 36 H 0.000000 37 H 5.539439 0.000000 38 H 6.601421 2.216090 0.000000 39 H 8.317608 4.659142 2.450660 0.000000 40 H 6.540190 6.326277 4.959929 4.305720 0.000000 41 H 4.112072 4.796130 4.300880 4.958078 2.478254 42 H 2.663605 7.080308 8.456987 10.366059 8.882402 43 H 3.310379 6.062794 7.660121 9.772170 9.057405 41 42 43 41 H 0.000000 42 H 6.527754 0.000000 43 H 6.696613 1.780850 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200224 0.0585643 0.0552705 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.8109706309 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-23721.chk" B after Tr= -0.000890 0.009088 -0.004490 Rot= 1.000000 -0.000351 0.000181 -0.000093 Ang= -0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37594800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3421 2715. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1744 557. Error on total polarization charges = 0.00492 SCF Done: E(RPBE1PBE) = -1753.08529517 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000881304 -0.000354094 -0.001854394 2 9 -0.000003184 0.000892381 0.001168989 3 9 0.002113264 0.002235134 -0.001957670 4 8 0.005910422 0.001367485 0.000814266 5 1 -0.005991228 0.000011603 -0.000452776 6 7 0.000059805 -0.002031401 0.000603681 7 7 -0.000205417 0.002974174 0.001289783 8 7 0.000763865 0.002393589 -0.001035733 9 7 -0.000365147 -0.001074881 0.000915660 10 7 0.000138202 -0.000187928 -0.000497981 11 6 -0.001194213 -0.003184711 0.005412703 12 6 0.001158471 0.000769664 -0.004655564 13 6 -0.001051292 -0.000428946 -0.002558737 14 6 -0.000987705 0.002064758 -0.000187932 15 6 0.000259637 0.000595817 0.000378014 16 6 -0.000297834 0.000206549 0.000636759 17 6 -0.000085352 0.000455279 -0.001727613 18 6 0.001068237 -0.001151079 -0.000017294 19 6 -0.000870006 -0.001030076 -0.000179330 20 6 -0.000783496 -0.001111620 -0.000370924 21 6 -0.000382955 -0.002018548 0.002809812 22 6 0.000744186 0.000627507 -0.001063130 23 6 -0.000950956 0.000852313 0.001004424 24 6 0.000209068 -0.000008640 0.000453824 25 6 0.000170632 -0.000317519 -0.000380011 26 6 -0.000174831 0.001605367 -0.000287024 27 6 0.000066477 0.001265095 -0.000845008 28 6 -0.000197796 0.000176866 0.000722714 29 6 0.000099707 -0.001764270 0.000287666 30 6 0.000214691 -0.001068264 -0.000244483 31 6 -0.000311190 0.000374626 0.001186426 32 1 -0.000021468 0.000010194 -0.000125962 33 1 -0.000047489 -0.000831786 -0.000318398 34 1 0.000368920 -0.000616260 -0.000094911 35 1 -0.000319209 0.000143283 -0.000186546 36 1 -0.000608274 -0.001464018 0.000408367 37 1 -0.000243534 -0.000250942 0.000530779 38 1 0.000213034 -0.000766358 -0.000349264 39 1 -0.000165945 -0.000037737 0.000775580 40 1 -0.000161024 0.000459990 0.000449773 41 1 0.000199105 0.000014719 -0.000726564 42 1 -0.000042766 0.000897975 -0.000315782 43 1 0.000823282 -0.000695290 0.000583812 ------------------------------------------------------------------- Cartesian Forces: Max 0.005991228 RMS 0.001377709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006066797 RMS 0.001290345 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= 6.64D-04 DEPred=-2.58D-04 R=-2.57D+00 Trust test=-2.57D+00 RLast= 2.50D-01 DXMaxT set to 1.70D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00932 0.01130 0.01147 0.01195 Eigenvalues --- 0.01445 0.01552 0.01562 0.01600 0.01692 Eigenvalues --- 0.01693 0.01718 0.01795 0.01834 0.01957 Eigenvalues --- 0.02043 0.02078 0.02078 0.02109 0.02139 Eigenvalues --- 0.02147 0.02181 0.02181 0.02181 0.02199 Eigenvalues --- 0.02212 0.02215 0.02224 0.02256 0.02259 Eigenvalues --- 0.02275 0.02325 0.02458 0.02464 0.02523 Eigenvalues --- 0.02560 0.03285 0.04382 0.05521 0.06610 Eigenvalues --- 0.06829 0.07705 0.09389 0.12725 0.14408 Eigenvalues --- 0.15973 0.15989 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16076 Eigenvalues --- 0.16706 0.18061 0.20054 0.22003 0.22095 Eigenvalues --- 0.22185 0.22975 0.23456 0.23602 0.23666 Eigenvalues --- 0.23746 0.24111 0.24631 0.24960 0.24971 Eigenvalues --- 0.24982 0.24990 0.24998 0.24999 0.25000 Eigenvalues --- 0.25976 0.26245 0.27715 0.28122 0.30592 Eigenvalues --- 0.34337 0.34551 0.34953 0.34980 0.35306 Eigenvalues --- 0.35356 0.35365 0.35382 0.35442 0.35517 Eigenvalues --- 0.35605 0.35779 0.35794 0.35869 0.36151 Eigenvalues --- 0.39830 0.41016 0.41688 0.42455 0.42603 Eigenvalues --- 0.42908 0.44078 0.44547 0.45496 0.45599 Eigenvalues --- 0.46071 0.46716 0.46750 0.46946 0.47636 Eigenvalues --- 0.48272 0.48910 0.51688 0.51780 0.52252 Eigenvalues --- 0.54077 0.54106 0.54805 0.56045 0.57338 Eigenvalues --- 0.59642 0.62996 1.26741 RFO step: Lambda=-1.26762917D-04 EMin= 2.31461974D-03 Quartic linear search produced a step of -0.76733. Iteration 1 RMS(Cart)= 0.04907840 RMS(Int)= 0.00106802 Iteration 2 RMS(Cart)= 0.00171619 RMS(Int)= 0.00000840 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34787 0.00031 0.00435 -0.00185 0.00250 3.35038 R2 3.19413 0.00203 0.00816 -0.00132 0.00685 3.20097 R3 2.53761 -0.00125 -0.00433 0.00105 -0.00328 2.53433 R4 2.57407 0.00116 -0.00575 0.00276 -0.00299 2.57108 R5 1.81481 0.00588 0.00877 0.00021 0.00897 1.82378 R6 2.66126 -0.00138 0.00356 -0.00302 0.00054 2.66180 R7 2.56864 -0.00057 -0.00075 -0.00024 -0.00099 2.56765 R8 2.49550 -0.00407 -0.00431 -0.00095 -0.00526 2.49024 R9 2.55305 -0.00247 -0.00012 -0.00180 -0.00192 2.55114 R10 2.49417 -0.00014 -0.00081 0.00022 -0.00060 2.49357 R11 2.54286 0.00252 0.00349 0.00047 0.00395 2.54682 R12 2.72187 -0.00101 -0.00275 0.00026 -0.00250 2.71937 R13 2.52820 0.00070 -0.00179 0.00119 -0.00059 2.52760 R14 2.53765 -0.00005 0.00193 -0.00082 0.00110 2.53876 R15 2.19585 -0.00055 -0.00035 -0.00002 -0.00037 2.19548 R16 2.04272 0.00011 0.00078 -0.00027 0.00051 2.04323 R17 2.03986 0.00054 0.00144 -0.00007 0.00137 2.04123 R18 2.92143 0.00045 -0.00083 0.00149 0.00066 2.92209 R19 2.05519 0.00081 0.00149 -0.00041 0.00108 2.05626 R20 2.06292 0.00120 0.00263 0.00028 0.00291 2.06583 R21 2.96674 0.00099 -0.00032 0.00135 0.00103 2.96776 R22 2.78322 0.00174 0.00123 0.00016 0.00139 2.78462 R23 2.63995 0.00060 0.00100 0.00052 0.00153 2.64148 R24 2.63722 0.00109 -0.00003 0.00065 0.00063 2.63784 R25 2.62085 0.00014 0.00060 -0.00032 0.00028 2.62113 R26 2.04598 0.00063 0.00121 -0.00003 0.00118 2.04716 R27 2.64516 -0.00198 -0.00005 -0.00181 -0.00187 2.64330 R28 2.59917 -0.00083 -0.00585 0.00174 -0.00411 2.59506 R29 2.05642 0.00039 0.00057 0.00016 0.00073 2.05716 R30 2.57807 0.00022 -0.00232 0.00105 -0.00128 2.57679 R31 2.61790 0.00020 0.00206 -0.00070 0.00136 2.61925 R32 2.05102 -0.00142 -0.00054 -0.00047 -0.00100 2.05001 R33 2.64063 -0.00048 -0.00405 0.00128 -0.00276 2.63787 R34 2.04193 0.00054 0.00105 0.00013 0.00119 2.04311 R35 2.78039 -0.00002 -0.00019 0.00008 -0.00012 2.78027 R36 2.64812 -0.00049 -0.00072 -0.00011 -0.00084 2.64728 R37 2.64934 -0.00102 -0.00084 -0.00056 -0.00140 2.64793 R38 2.61664 0.00097 0.00051 0.00062 0.00113 2.61777 R39 2.04796 0.00082 0.00197 0.00007 0.00203 2.05000 R40 2.64832 -0.00077 -0.00058 -0.00046 -0.00104 2.64728 R41 2.04766 0.00064 0.00149 0.00007 0.00156 2.04921 R42 2.64836 -0.00046 -0.00053 -0.00019 -0.00072 2.64764 R43 2.70085 0.00073 0.00063 0.00046 0.00109 2.70194 R44 2.61561 0.00114 0.00092 0.00059 0.00151 2.61712 R45 2.04808 0.00054 0.00140 -0.00001 0.00139 2.04947 R46 2.04744 0.00059 0.00114 0.00017 0.00131 2.04875 A1 1.55460 0.00004 -0.00105 0.00053 -0.00054 1.55406 A2 1.91017 -0.00213 -0.01130 0.00025 -0.01106 1.89911 A3 1.79261 -0.00246 -0.00311 -0.00388 -0.00699 1.78562 A4 1.79122 -0.00336 -0.00373 -0.00433 -0.00806 1.78316 A5 1.91449 0.00098 -0.00026 0.00211 0.00185 1.91634 A6 2.11337 -0.00167 -0.00380 -0.00113 -0.00493 2.10844 A7 2.25439 0.00069 0.00391 -0.00087 0.00305 2.25744 A8 1.95611 0.00098 0.00237 0.00031 0.00267 1.95877 A9 2.00328 0.00394 0.00523 0.00510 0.01033 2.01361 A10 2.15541 -0.00201 -0.00321 -0.00238 -0.00559 2.14982 A11 2.12448 -0.00193 -0.00202 -0.00273 -0.00475 2.11973 A12 1.92316 0.00090 0.00187 0.00100 0.00287 1.92603 A13 2.22090 -0.00116 -0.00341 -0.00127 -0.00468 2.21622 A14 2.13913 0.00026 0.00154 0.00027 0.00181 2.14094 A15 1.95556 0.00171 0.00448 0.00060 0.00508 1.96064 A16 1.88156 -0.00077 -0.00369 -0.00094 -0.00463 1.87693 A17 1.91131 -0.00052 0.00084 -0.00102 -0.00019 1.91112 A18 1.92084 -0.00062 -0.00087 -0.00031 -0.00118 1.91965 A19 1.88148 -0.00014 -0.00088 0.00114 0.00026 1.88173 A20 1.91307 0.00034 0.00011 0.00054 0.00064 1.91372 A21 1.83886 0.00203 -0.00137 -0.00066 -0.00201 1.83685 A22 1.95294 -0.00162 -0.00626 -0.00048 -0.00671 1.94623 A23 1.96845 -0.00328 -0.00758 -0.00621 -0.01377 1.95468 A24 1.92687 -0.00215 -0.00089 0.00323 0.00232 1.92919 A25 1.94354 0.00053 0.00850 0.00112 0.00957 1.95311 A26 1.83545 0.00429 0.00750 0.00312 0.01058 1.84603 A27 2.09414 -0.00498 -0.00216 -0.00259 -0.00475 2.08940 A28 2.11621 0.00607 -0.00006 0.00491 0.00485 2.12106 A29 2.07140 -0.00112 0.00176 -0.00228 -0.00050 2.07089 A30 2.07925 0.00109 0.00389 0.00014 0.00406 2.08330 A31 2.13101 -0.00073 -0.00109 0.00079 -0.00030 2.13071 A32 2.07122 -0.00035 -0.00344 -0.00078 -0.00422 2.06700 A33 2.06612 0.00057 0.00282 -0.00024 0.00256 2.06868 A34 2.09182 -0.00032 -0.00007 -0.00058 -0.00066 2.09117 A35 2.12383 -0.00027 -0.00313 0.00061 -0.00252 2.12131 A36 2.05302 -0.00015 -0.00693 0.00238 -0.00455 2.04846 A37 2.07531 0.00005 0.00366 -0.00150 0.00216 2.07747 A38 2.15270 0.00011 0.00286 -0.00091 0.00195 2.15465 A39 2.12327 0.00141 0.01681 -0.00500 0.01181 2.13508 A40 2.06358 0.00296 0.00633 0.00032 0.00663 2.07022 A41 2.10888 -0.00203 0.00610 -0.00473 0.00136 2.11024 A42 2.11024 -0.00099 -0.01289 0.00427 -0.00865 2.10159 A43 2.23447 -0.00261 -0.00115 -0.00370 -0.00485 2.22962 A44 2.04139 0.00204 0.00278 0.00151 0.00429 2.04567 A45 2.00732 0.00057 -0.00168 0.00219 0.00050 2.00782 A46 1.96751 -0.00070 -0.00131 -0.00017 -0.00149 1.96601 A47 2.19085 -0.00070 -0.00069 -0.00158 -0.00227 2.18858 A48 2.12319 0.00141 0.00231 0.00185 0.00416 2.12735 A49 1.94548 -0.00006 -0.00049 0.00020 -0.00031 1.94518 A50 2.09889 0.00036 0.00200 -0.00007 0.00193 2.10082 A51 2.23870 -0.00030 -0.00150 -0.00003 -0.00154 2.23716 A52 2.00100 -0.00026 0.00047 -0.00080 -0.00034 2.00066 A53 2.09408 -0.00030 -0.00255 0.00075 -0.00180 2.09228 A54 2.18806 0.00056 0.00207 0.00002 0.00209 2.19015 A55 2.12017 0.00115 0.00316 0.00049 0.00366 2.12383 A56 2.08181 -0.00042 -0.00060 -0.00037 -0.00098 2.08084 A57 2.08120 -0.00072 -0.00256 -0.00012 -0.00268 2.07852 A58 2.10476 0.00046 0.00162 0.00006 0.00168 2.10644 A59 2.10818 -0.00051 -0.00240 -0.00003 -0.00243 2.10575 A60 2.07022 0.00005 0.00077 -0.00003 0.00074 2.07097 A61 2.08833 0.00051 0.00184 0.00005 0.00189 2.09022 A62 2.09986 0.00023 0.00120 0.00027 0.00147 2.10134 A63 2.09499 -0.00074 -0.00305 -0.00032 -0.00336 2.09163 A64 2.09881 -0.00119 -0.00419 -0.00015 -0.00434 2.09447 A65 2.09094 0.00050 0.00172 0.00012 0.00184 2.09277 A66 2.09344 0.00069 0.00247 0.00003 0.00250 2.09594 A67 2.08735 0.00082 0.00301 0.00010 0.00312 2.09047 A68 2.09502 -0.00081 -0.00337 -0.00024 -0.00362 2.09140 A69 2.10081 -0.00001 0.00036 0.00014 0.00050 2.10132 A70 2.10591 0.00012 0.00028 0.00006 0.00034 2.10625 A71 2.07808 -0.00054 -0.00260 -0.00014 -0.00274 2.07534 A72 2.09919 0.00041 0.00232 0.00008 0.00240 2.10159 A73 3.14046 0.00001 0.00033 -0.00174 -0.00141 3.13905 A74 3.14141 -0.00000 0.00004 -0.00035 -0.00031 3.14111 D1 -0.01033 0.00026 0.00199 0.00782 0.00980 -0.00053 D2 3.07025 0.00056 0.00812 0.00973 0.01784 3.08809 D3 0.00494 -0.00031 -0.00285 -0.00900 -0.01185 -0.00691 D4 3.13170 -0.00011 -0.00229 -0.00212 -0.00440 3.12730 D5 -2.89900 0.00096 0.00015 -0.00220 -0.00203 -2.90104 D6 -0.80460 -0.00126 -0.00515 0.00104 -0.00413 -0.80873 D7 1.26068 0.00088 -0.00499 0.00047 -0.00451 1.25617 D8 0.00181 0.00009 0.00024 0.00221 0.00246 0.00427 D9 3.13666 0.00004 0.00030 0.00059 0.00089 3.13755 D10 -0.00503 -0.00003 -0.00056 -0.00090 -0.00145 -0.00649 D11 3.13809 -0.00011 -0.00236 -0.00068 -0.00303 3.13506 D12 -0.00514 0.00007 -0.00050 0.00181 0.00130 -0.00384 D13 -3.10448 0.00003 0.00259 -0.00062 0.00198 -3.10250 D14 0.00205 -0.00009 0.00017 -0.00253 -0.00236 -0.00031 D15 -3.13293 -0.00005 0.00011 -0.00093 -0.00082 -3.13374 D16 0.00672 -0.00001 0.00073 -0.00056 0.00017 0.00689 D17 -3.13632 0.00006 0.00243 -0.00077 0.00166 -3.13466 D18 3.10164 -0.00003 -0.00298 0.00214 -0.00084 3.10080 D19 -0.04140 0.00004 -0.00128 0.00193 0.00065 -0.04075 D20 1.78796 -0.00027 -0.00515 0.00174 -0.00341 1.78455 D21 -0.32811 -0.00004 -0.00438 0.00238 -0.00199 -0.33010 D22 -2.40845 0.00029 -0.00282 0.00287 0.00004 -2.40841 D23 -1.30231 -0.00031 -0.00120 -0.00130 -0.00250 -1.30481 D24 2.86481 -0.00008 -0.00043 -0.00065 -0.00108 2.86373 D25 0.78446 0.00025 0.00113 -0.00017 0.00095 0.78541 D26 0.01294 -0.00011 -0.00050 -0.00429 -0.00479 0.00814 D27 -3.07033 -0.00033 -0.00626 -0.00599 -0.01226 -3.08259 D28 -0.00929 -0.00013 -0.00176 -0.00276 -0.00452 -0.01382 D29 3.14147 -0.00002 -0.00073 0.00092 0.00018 -3.14153 D30 1.13171 0.00041 0.00456 0.01225 0.01681 1.14852 D31 -0.97982 0.00230 0.01332 0.01146 0.02479 -0.95503 D32 -3.01189 -0.00198 -0.00068 0.00491 0.00423 -3.00766 D33 -3.05820 0.00014 0.00224 0.01125 0.01349 -3.04470 D34 1.11346 0.00202 0.01101 0.01045 0.02147 1.13493 D35 -0.91861 -0.00226 -0.00299 0.00391 0.00091 -0.91771 D36 -0.97246 0.00011 0.00135 0.01240 0.01375 -0.95872 D37 -3.08399 0.00200 0.01011 0.01161 0.02172 -3.06227 D38 1.16712 -0.00229 -0.00389 0.00506 0.00116 1.16828 D39 -0.11592 0.00079 0.06831 -0.01607 0.05224 -0.06368 D40 3.08405 0.00150 0.07669 -0.01690 0.05980 -3.13933 D41 1.92616 0.00094 0.06219 -0.01511 0.04706 1.97322 D42 -1.15704 0.00165 0.07057 -0.01595 0.05462 -1.10243 D43 -2.25875 0.00295 0.07635 -0.01023 0.06613 -2.19262 D44 0.94123 0.00366 0.08473 -0.01106 0.07369 1.01492 D45 0.10746 0.00056 0.00331 -0.00879 -0.00547 0.10199 D46 -3.02969 0.00074 0.01048 -0.00686 0.00362 -3.02608 D47 -1.95569 -0.00020 0.00435 -0.00456 -0.00020 -1.95589 D48 1.19034 -0.00002 0.01152 -0.00264 0.00889 1.19924 D49 2.24028 -0.00049 -0.00386 -0.01092 -0.01479 2.22549 D50 -0.89688 -0.00031 0.00331 -0.00900 -0.00569 -0.90257 D51 -3.10807 -0.00000 0.00439 0.00060 0.00499 -3.10308 D52 -0.03007 0.00018 -0.00658 0.00334 -0.00324 -0.03331 D53 -0.02337 -0.00045 -0.00385 0.00165 -0.00217 -0.02554 D54 3.05463 -0.00027 -0.01481 0.00439 -0.01040 3.04423 D55 0.05430 0.00170 0.00922 0.00403 0.01326 0.06756 D56 -3.12062 -0.00049 -0.00320 -0.00109 -0.00428 -3.12490 D57 -3.02965 0.00253 0.01764 0.00322 0.02088 -3.00877 D58 0.07862 0.00034 0.00523 -0.00190 0.00334 0.08195 D59 3.13250 0.00059 0.00647 0.00387 0.01034 -3.14034 D60 -0.06637 0.00012 -0.00072 -0.00034 -0.00106 -0.06743 D61 0.05231 0.00044 0.01697 0.00117 0.01814 0.07045 D62 3.13662 -0.00003 0.00977 -0.00304 0.00674 -3.13982 D63 -3.09970 -0.00024 -0.00454 -0.00466 -0.00920 -3.10890 D64 0.11006 -0.00028 0.00148 -0.00409 -0.00260 0.10745 D65 0.10000 0.00021 0.00265 -0.00041 0.00224 0.10224 D66 -2.97344 0.00016 0.00868 0.00017 0.00884 -2.96459 D67 -0.04406 -0.00029 -0.00101 0.00009 -0.00091 -0.04497 D68 3.02610 -0.00024 -0.00731 -0.00053 -0.00783 3.01827 D69 3.06289 -0.00220 -0.01578 -0.00414 -0.01989 3.04300 D70 -0.04452 -0.00004 -0.00304 0.00101 -0.00203 -0.04655 D71 0.08323 -0.00011 -0.00097 -0.00076 -0.00173 0.08151 D72 -3.12447 0.00014 0.00556 0.00123 0.00679 -3.11767 D73 -3.06272 -0.00029 -0.00799 -0.00265 -0.01064 -3.07337 D74 0.01276 -0.00003 -0.00146 -0.00066 -0.00212 0.01064 D75 0.00126 0.00032 0.00328 0.00882 0.01210 0.01336 D76 3.13311 0.00020 0.00215 0.00492 0.00706 3.14017 D77 -3.12402 0.00009 0.00262 0.00126 0.00389 -3.12013 D78 0.00783 -0.00003 0.00149 -0.00264 -0.00115 0.00668 D79 -3.04917 -0.00007 0.00118 -0.00341 -0.00223 -3.05140 D80 0.09177 -0.00007 0.00105 -0.00330 -0.00226 0.08951 D81 0.10265 0.00006 0.00234 0.00070 0.00304 0.10569 D82 -3.03960 0.00006 0.00221 0.00080 0.00301 -3.03658 D83 -3.13874 0.00000 0.00041 -0.00009 0.00032 -3.13841 D84 0.01028 0.00002 0.00138 -0.00023 0.00114 0.01143 D85 0.00351 0.00001 0.00054 -0.00019 0.00035 0.00386 D86 -3.13065 0.00002 0.00151 -0.00034 0.00117 -3.12948 D87 3.13955 -0.00002 -0.00070 -0.00007 -0.00077 3.13878 D88 -0.00114 -0.00001 -0.00089 0.00008 -0.00081 -0.00195 D89 -0.00268 -0.00002 -0.00083 0.00004 -0.00079 -0.00348 D90 3.13981 -0.00002 -0.00102 0.00018 -0.00084 3.13898 D91 -0.00178 0.00001 0.00011 0.00016 0.00027 -0.00150 D92 -3.14052 0.00001 0.00032 0.00005 0.00036 -3.14016 D93 3.13255 -0.00001 -0.00085 0.00030 -0.00055 3.13200 D94 -0.00620 -0.00001 -0.00064 0.00019 -0.00045 -0.00665 D95 -0.00081 -0.00001 -0.00050 0.00003 -0.00047 -0.00128 D96 -3.14135 -0.00000 -0.00017 0.00007 -0.00009 -3.14144 D97 3.13794 -0.00001 -0.00070 0.00014 -0.00055 3.13739 D98 -0.00259 -0.00000 -0.00036 0.00018 -0.00018 -0.00277 D99 0.00163 -0.00000 0.00022 -0.00019 0.00003 0.00166 D100 -3.14109 0.00001 0.00037 -0.00002 0.00035 -3.14074 D101 -3.14103 -0.00001 -0.00012 -0.00023 -0.00034 -3.14137 D102 -0.00055 -0.00000 0.00004 -0.00006 -0.00003 -0.00058 D103 0.00014 0.00002 0.00045 0.00015 0.00060 0.00074 D104 3.14082 0.00002 0.00064 0.00001 0.00064 3.14146 D105 -3.14033 0.00001 0.00030 -0.00001 0.00029 -3.14004 D106 0.00035 0.00001 0.00049 -0.00016 0.00033 0.00068 Item Value Threshold Converged? Maximum Force 0.006067 0.000002 NO RMS Force 0.001290 0.000001 NO Maximum Displacement 0.299964 0.000006 NO RMS Displacement 0.049281 0.000004 NO Predicted change in Energy=-1.756048D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184333 5.350617 7.721528 2 9 0 -0.309398 7.406415 1.458716 3 9 0 2.967455 10.175159 4.808828 4 8 0 2.730931 5.931118 5.052960 5 1 0 1.781944 5.756614 5.033065 6 7 0 5.118441 6.098490 1.598486 7 7 0 4.909631 8.154646 2.521773 8 7 0 4.745814 7.193806 3.455827 9 7 0 1.893065 7.718393 8.754576 10 7 0 -0.109220 9.163336 15.942952 11 6 0 5.129409 7.446716 1.430111 12 6 0 4.868517 5.978305 2.886753 13 6 0 4.430830 7.535931 4.817643 14 6 0 2.935177 7.321654 5.146519 15 6 0 2.029931 8.106268 4.130992 16 6 0 1.222258 7.400783 3.234430 17 6 0 0.460564 8.100075 2.309933 18 6 0 0.418996 9.498217 2.303910 19 6 0 1.256793 10.158426 3.168792 20 6 0 2.066882 9.499034 4.045323 21 6 0 2.585422 7.842350 6.479903 22 6 0 2.213668 7.119315 7.602465 23 6 0 1.734105 5.495995 9.347995 24 6 0 1.634358 6.834207 9.732405 25 6 0 1.263211 7.312225 11.073429 26 6 0 1.089556 6.429554 12.147303 27 6 0 0.736250 6.901873 13.400716 28 6 0 0.551884 8.276290 13.599348 29 6 0 0.726341 9.167948 12.532805 30 6 0 1.079165 8.685323 11.283571 31 6 0 0.187381 8.767228 14.891809 32 1 0 5.311854 7.922405 0.476437 33 1 0 4.768333 5.059790 3.446272 34 1 0 1.218902 6.318300 3.192198 35 1 0 -0.313927 10.002227 1.676337 36 1 0 2.605126 8.918812 6.612859 37 1 0 1.556388 4.613589 9.946913 38 1 0 1.236562 5.362832 12.015733 39 1 0 0.604358 6.214492 14.228985 40 1 0 0.583656 10.231505 12.689971 41 1 0 1.216716 9.366001 10.451019 42 1 0 4.697752 8.580690 4.963436 43 1 0 5.015588 6.909043 5.495972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047539 0.000000 3 F 5.689754 5.443065 0.000000 4 O 2.785140 4.933426 4.257631 0.000000 5 H 2.748560 4.457749 4.580312 0.965104 0.000000 6 N 6.830809 5.584948 5.617140 4.202571 4.800566 7 N 6.505942 5.378494 3.617339 4.012196 4.673283 8 N 5.306103 5.439561 3.725807 2.864431 3.652085 9 N 2.599690 7.627434 4.770632 4.195037 4.208392 10 N 9.348210 14.591776 11.595621 11.709211 11.584812 11 C 7.255965 5.439031 4.851203 4.601604 5.200312 12 C 5.565418 5.557841 4.992193 3.043674 3.765998 13 C 4.272574 5.811103 3.017792 2.349564 3.198277 14 C 3.328576 4.912672 2.873599 1.408566 1.947349 15 C 4.528730 3.619850 2.370384 2.464285 2.529053 16 C 5.026213 2.345029 3.636152 2.782635 2.500326 17 C 6.310013 1.341110 4.103042 4.169309 3.827963 18 C 7.047665 2.370770 3.636964 5.062264 4.827578 19 C 6.686012 3.598734 2.369886 4.857294 4.809080 20 C 5.544154 4.088557 1.360557 3.766473 3.881048 21 C 2.812693 5.812258 2.894898 2.389591 2.662557 22 C 1.772943 6.647853 4.208419 2.859956 2.940264 23 C 1.693882 8.370564 6.634740 4.430613 4.323058 24 C 2.558737 8.518188 6.097599 4.890322 4.823565 25 C 3.991443 9.742930 7.095496 6.348836 6.258994 26 C 4.685096 10.823919 8.450401 7.298785 7.179458 27 C 6.062715 11.998304 9.461142 8.637485 8.510151 28 C 6.765592 12.202190 9.312032 9.126272 9.013491 29 C 6.312381 11.261048 8.105362 8.393065 8.306479 30 C 5.002981 10.004574 6.907065 7.009600 6.938303 31 C 8.189871 13.510981 10.553558 10.550646 10.430784 32 H 8.299808 5.729711 5.416707 5.618802 6.157416 33 H 5.003943 5.936360 5.591665 2.737090 3.452825 34 H 4.731099 2.554340 4.532802 2.428699 2.005318 35 H 8.026401 2.604923 4.539810 6.103005 5.803924 36 H 3.760083 6.111218 2.228052 3.372747 3.629445 37 H 2.426905 9.128556 7.702083 5.202520 5.050078 38 H 4.397570 10.863555 8.837079 7.143970 7.014995 39 H 6.752007 12.858281 10.488587 9.423484 9.282311 40 H 7.146374 11.615497 8.233959 9.023750 8.949231 41 H 4.950729 9.329015 5.962729 6.574976 6.534629 42 H 4.935353 6.223627 2.358000 3.301004 4.059826 43 H 3.924002 6.700917 3.915932 2.524332 3.463933 6 7 8 9 10 6 N 0.000000 7 N 2.263589 0.000000 8 N 2.188215 1.350003 0.000000 9 N 8.014784 6.938142 6.040704 0.000000 10 N 15.571944 14.364344 13.541739 7.600642 0.000000 11 C 1.358743 1.319542 2.077169 8.012210 15.524579 12 C 1.317778 2.207116 1.347717 6.805333 14.331316 13 C 3.591938 2.425506 1.439030 4.687535 12.125717 14 C 4.341810 3.388457 2.480563 3.776436 11.367634 15 C 4.470308 3.299182 2.943545 4.641843 12.050550 16 C 4.421824 3.830524 3.536567 5.569818 12.899068 17 C 5.119407 4.454442 4.527446 6.612954 13.686284 18 C 5.842992 4.692382 5.035730 6.852134 13.653374 19 C 5.819044 4.216277 4.587443 6.128587 12.885470 20 C 5.182926 3.494253 3.583052 5.037654 12.099656 21 C 5.769355 4.600681 3.772656 2.380937 9.927507 22 C 6.747411 5.844105 4.859210 1.337550 8.895929 23 C 8.477714 7.984341 6.831589 2.305748 7.767927 24 C 8.879231 8.028959 7.014691 1.343453 6.858265 25 C 10.300995 9.334714 8.376778 2.436960 5.387247 26 C 11.296861 10.498559 9.460130 3.717167 4.828828 27 C 12.615136 11.719128 10.726726 4.857113 3.505995 28 C 13.023708 11.904513 11.029590 5.057849 2.591599 29 C 12.176677 10.897131 10.121509 4.211588 3.511023 30 C 10.807791 9.577223 8.771689 2.827226 4.832244 31 C 14.427403 13.254912 12.411151 6.455622 1.161798 32 H 2.150132 2.097407 3.118977 8.958644 16.435967 33 H 2.148438 3.233078 2.134156 6.596471 14.028422 34 H 4.218369 4.176496 3.643503 5.775362 13.131636 35 H 6.689981 5.604808 6.054320 7.758104 14.292724 36 H 6.278129 4.757276 4.186292 2.556362 9.719985 37 H 9.197249 8.883470 7.678812 3.342878 7.708886 38 H 11.141330 10.555612 9.430764 4.076128 5.628322 39 H 13.413423 12.623723 11.583249 5.821653 3.484617 40 H 12.675454 11.243650 10.574526 4.849497 3.493271 41 H 10.211142 8.830512 8.130540 2.459670 5.653362 42 H 4.202521 2.487594 2.049059 4.794013 11.999843 43 H 3.982207 3.226238 2.077513 4.585160 11.852632 11 12 13 14 15 11 C 0.000000 12 C 2.084730 0.000000 13 C 3.459963 2.519147 0.000000 14 C 4.317636 3.263270 1.546303 0.000000 15 C 4.163716 3.759512 2.561462 1.570473 0.000000 16 C 4.303894 3.929317 3.580470 2.568353 1.397809 17 C 4.795735 4.925920 4.729681 3.843940 2.403999 18 C 5.211541 5.703308 5.124864 4.375960 2.805506 19 C 5.037215 5.531502 4.435166 3.843912 2.394770 20 C 4.520001 4.646179 3.168359 2.589895 1.395887 21 C 5.668226 4.647355 2.502505 1.473555 2.428086 22 C 6.834229 5.530648 3.583938 2.567720 3.613719 23 C 8.833249 7.197556 5.653119 4.735822 5.841076 24 C 9.028766 7.619403 5.698031 4.791668 5.757642 25 C 10.390340 9.044293 7.015605 6.158232 7.029637 26 C 11.498401 10.012090 8.130935 7.294733 8.243598 27 C 12.762918 11.334550 9.365954 8.552383 9.436734 28 C 13.028134 11.775982 9.628744 8.834124 9.584535 29 C 12.067289 10.971680 8.712660 7.927483 8.568371 30 C 10.725171 9.601755 7.373126 6.554982 7.238691 31 C 14.400858 13.183797 11.000536 10.227940 10.937415 32 H 1.081231 3.128209 4.446530 5.274387 4.915343 33 H 3.145266 1.080170 2.850586 3.371547 4.153157 34 H 4.435125 3.678122 3.800155 2.787775 2.176220 35 H 6.018402 6.671940 6.201866 5.457501 3.887630 36 H 5.949785 5.258649 2.910044 2.193171 2.674086 37 H 9.660694 7.916976 6.565966 5.681413 6.800588 38 H 11.469622 9.844196 8.169346 7.342233 8.386002 39 H 13.631054 12.119615 10.245070 9.441912 10.372104 40 H 12.458064 11.513159 9.167356 8.420247 8.936692 41 H 10.018463 9.057055 6.739036 5.938870 6.495459 42 H 3.735854 3.333793 1.088129 2.173790 2.834662 43 H 4.102837 2.774153 1.093188 2.149529 3.494376 16 17 18 19 20 16 C 0.000000 17 C 1.387041 0.000000 18 C 2.431117 1.398773 0.000000 19 C 2.758641 2.368213 1.373245 0.000000 20 C 2.402831 2.747531 2.397509 1.363579 0.000000 21 C 3.547716 4.687227 4.987406 4.253577 2.990094 22 C 4.487968 5.660934 6.079039 5.459786 4.282275 23 C 6.423853 7.611666 8.207706 7.755556 6.652323 24 C 6.535634 7.620584 7.984773 7.367089 6.295338 25 C 7.839607 8.835373 9.077210 8.401440 7.404208 26 C 8.966616 9.998006 10.332412 9.723482 8.718885 27 C 10.190117 11.158726 11.400911 10.750273 9.799960 28 C 10.423409 11.291160 11.362117 10.622421 9.750371 29 C 9.477795 10.281931 10.238840 9.431180 8.599071 30 C 8.152251 9.013954 9.040517 8.249317 7.350507 31 C 11.782726 12.602513 12.611233 11.853615 11.032422 32 H 4.960182 5.189248 5.455538 5.356499 5.074696 33 H 4.254383 5.393651 6.318335 6.197096 5.231022 34 H 1.083312 2.127955 3.397173 3.840385 3.400583 35 H 3.399269 2.149294 1.088600 2.172322 3.396108 36 H 3.953545 4.876951 4.866407 3.900800 2.686746 37 H 7.275818 8.466398 9.141595 8.762300 7.678343 38 H 9.014696 10.114210 10.587226 10.063126 9.018040 39 H 11.075619 12.068136 12.370312 11.760448 10.799730 40 H 9.890807 10.597327 10.413217 9.545224 8.801501 41 H 7.479390 8.273549 8.187138 7.325324 6.463236 42 H 4.057179 5.022533 5.120810 4.189296 2.933900 43 H 4.443617 5.684861 6.166177 5.486601 4.184173 21 22 23 24 25 21 C 0.000000 22 C 1.386048 0.000000 23 C 3.802115 2.431465 0.000000 24 C 3.535484 2.225652 1.395898 0.000000 25 C 4.809341 3.603911 2.549030 1.471257 0.000000 26 C 6.029348 4.732330 3.020447 2.508443 1.400881 27 C 7.225067 5.987466 4.404174 3.777259 2.421227 28 C 7.416879 6.329512 5.215524 4.266686 2.795653 29 C 6.469237 5.542319 4.964055 3.756739 2.421098 30 C 5.104375 4.158127 3.787772 2.478102 1.401225 31 C 8.795805 7.743126 6.620211 5.696470 4.225455 32 H 6.594045 7.811785 9.868753 10.019036 11.360461 33 H 4.659469 5.295460 6.650350 7.244710 8.690965 34 H 3.872869 4.591475 6.231811 6.573665 7.943781 35 H 6.012116 7.058253 9.129891 8.873128 9.900951 36 H 1.084820 2.090634 4.467139 3.875504 4.927326 37 H 4.848090 3.493868 1.081169 2.232317 2.938984 38 H 6.213925 4.849423 2.717003 2.745319 2.165359 39 H 8.162280 6.878906 5.061287 4.654480 3.405383 40 H 6.948387 6.182668 5.909094 4.625236 3.405466 41 H 4.468180 3.762416 4.057253 2.664735 2.146521 42 H 2.703101 3.907783 6.125594 5.931074 7.122997 43 H 2.782964 3.511735 5.253848 5.420856 6.734309 26 27 28 29 30 26 C 0.000000 27 C 1.385263 0.000000 28 C 2.409971 1.400882 0.000000 29 C 2.789147 2.426616 1.401072 0.000000 30 C 2.415498 2.789370 2.410012 1.384918 0.000000 31 C 3.716310 2.450341 1.429803 2.452744 3.717710 32 H 12.500620 13.748258 13.964002 12.958947 11.631502 33 H 9.545554 10.896877 11.454662 10.760100 9.390299 34 H 8.956730 10.236569 10.610722 9.778040 8.431646 35 H 11.152349 12.172762 12.078357 10.938057 9.796627 36 H 6.254872 7.323643 7.310244 6.215921 4.919210 37 H 2.890913 4.223461 5.269221 5.302641 4.312008 38 H 1.084812 2.130055 3.385980 3.873835 3.405845 39 H 2.148271 1.084397 2.156434 3.408050 3.873746 40 H 3.873661 3.408063 2.156581 1.084533 2.148061 41 H 3.393563 3.873434 3.397271 2.147912 1.084153 42 H 8.321923 9.470988 9.584355 8.568100 7.283490 43 H 7.738465 8.988758 9.351937 8.545017 7.221282 31 32 33 34 35 31 C 0.000000 32 H 15.322431 0.000000 33 H 12.873638 4.160516 0.000000 34 H 11.997592 5.167278 3.774501 0.000000 35 H 13.282517 6.116766 7.306827 4.268340 0.000000 36 H 8.626093 6.780477 5.440477 4.514997 5.836429 37 H 6.601432 10.711755 7.264573 6.974677 10.046788 38 H 4.578483 12.502591 9.273668 8.875135 11.438144 39 H 2.670144 14.635916 11.616322 11.054371 13.143788 40 H 2.673805 13.298804 11.388772 10.291959 11.052528 41 H 4.597682 10.878713 8.956780 7.872673 8.929877 42 H 10.906459 4.576420 3.834515 4.511994 6.159767 43 H 10.725959 5.129367 2.771668 4.480086 7.249906 36 37 38 39 40 36 H 0.000000 37 H 5.545333 0.000000 38 H 6.611279 2.223437 0.000000 39 H 8.325971 4.669624 2.454280 0.000000 40 H 6.537644 6.327049 4.958312 4.301788 0.000000 41 H 4.105987 4.791129 4.298150 4.957824 2.482492 42 H 2.685891 7.102190 8.489366 10.402171 8.907880 43 H 3.331206 6.086547 7.692795 9.808510 9.079339 41 42 43 41 H 0.000000 42 H 6.545830 0.000000 43 H 6.709736 1.782979 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3187508 0.0583547 0.0553018 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.2200089351 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.025151 -0.009601 0.005429 Rot= 0.999999 0.000127 -0.000054 -0.001019 Ang= 0.12 deg. B after Tr= 0.025008 -0.018302 0.009828 Rot= 0.999999 0.000477 -0.000225 -0.000881 Ang= 0.12 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1985. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2148 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2162. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2494 1754. Error on total polarization charges = 0.00493 SCF Done: E(RPBE1PBE) = -1753.08604267 A.U. after 11 cycles NFock= 11 Conv=0.71D-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 -0.000301428 -0.000135494 0.000035948 2 9 0.000025783 0.000122974 0.000083438 3 9 0.000272259 -0.000371289 0.000429414 4 8 0.001057239 -0.000148967 -0.000369948 5 1 -0.001021964 -0.000025988 -0.000247244 6 7 -0.000189993 0.000382641 0.000198560 7 7 -0.000181260 -0.000368903 -0.000173357 8 7 -0.000006773 0.000150257 0.000598843 9 7 -0.000138193 -0.000223162 0.000273799 10 7 0.000040750 0.000005104 -0.000125920 11 6 0.000284411 0.000035068 -0.000381317 12 6 0.000094163 0.000002657 -0.000067915 13 6 -0.000284874 0.000024844 -0.000293114 14 6 -0.000074608 0.000247220 -0.000255029 15 6 0.000400604 0.000222569 0.000474202 16 6 -0.000215596 -0.000039444 0.000196309 17 6 -0.000100376 0.000097133 -0.000137224 18 6 0.000129049 -0.000326911 0.000017579 19 6 -0.000155751 0.000090203 0.000007096 20 6 0.000085540 -0.000519013 -0.000322213 21 6 0.000018766 0.000290409 0.000251708 22 6 0.000335809 0.000138789 -0.000158606 23 6 0.000307068 0.000008071 0.000216013 24 6 -0.000265838 0.000201591 -0.000123384 25 6 0.000015356 -0.000100761 -0.000062154 26 6 -0.000030462 0.000268722 -0.000009730 27 6 0.000030049 0.000158392 -0.000190796 28 6 -0.000026453 0.000103820 0.000090234 29 6 0.000041015 -0.000299567 -0.000015409 30 6 0.000023048 -0.000089515 0.000009258 31 6 -0.000075495 -0.000031838 0.000243859 32 1 0.000030759 0.000046259 -0.000144981 33 1 -0.000041801 -0.000147645 0.000040074 34 1 0.000058480 -0.000079012 -0.000148296 35 1 -0.000051950 0.000032849 -0.000054198 36 1 -0.000063103 0.000172385 -0.000113396 37 1 -0.000015831 -0.000033386 0.000126528 38 1 0.000040000 -0.000136293 -0.000053338 39 1 -0.000024412 -0.000018152 0.000122246 40 1 -0.000026791 0.000086663 0.000069424 41 1 0.000028394 0.000006992 -0.000108292 42 1 -0.000031485 0.000281366 -0.000091164 43 1 0.000005894 -0.000081640 0.000162490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001057239 RMS 0.000228911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001099907 RMS 0.000233332 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= -8.36D-05 DEPred=-1.76D-04 R= 4.76D-01 Trust test= 4.76D-01 RLast= 1.01D-01 DXMaxT set to 1.70D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00914 0.01132 0.01148 0.01195 Eigenvalues --- 0.01427 0.01543 0.01564 0.01661 0.01692 Eigenvalues --- 0.01699 0.01736 0.01795 0.01834 0.01968 Eigenvalues --- 0.02046 0.02078 0.02078 0.02107 0.02139 Eigenvalues --- 0.02147 0.02181 0.02182 0.02184 0.02212 Eigenvalues --- 0.02212 0.02215 0.02229 0.02257 0.02268 Eigenvalues --- 0.02288 0.02329 0.02462 0.02474 0.02523 Eigenvalues --- 0.02563 0.03263 0.04361 0.05500 0.06521 Eigenvalues --- 0.07176 0.07923 0.09450 0.12695 0.13654 Eigenvalues --- 0.15967 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16011 0.16162 Eigenvalues --- 0.16497 0.17412 0.19869 0.22002 0.22141 Eigenvalues --- 0.22405 0.22983 0.23458 0.23621 0.23673 Eigenvalues --- 0.23874 0.24101 0.24653 0.24948 0.24968 Eigenvalues --- 0.24977 0.24997 0.24998 0.25000 0.25345 Eigenvalues --- 0.26120 0.26763 0.27835 0.28212 0.34336 Eigenvalues --- 0.34484 0.34821 0.34956 0.35003 0.35310 Eigenvalues --- 0.35366 0.35387 0.35449 0.35515 0.35603 Eigenvalues --- 0.35738 0.35794 0.35851 0.35976 0.37278 Eigenvalues --- 0.39867 0.41014 0.41706 0.42268 0.42446 Eigenvalues --- 0.43979 0.44215 0.44701 0.45496 0.45591 Eigenvalues --- 0.46493 0.46719 0.46747 0.47272 0.48197 Eigenvalues --- 0.48577 0.48971 0.51683 0.52265 0.52351 Eigenvalues --- 0.54075 0.54166 0.55265 0.56000 0.57491 Eigenvalues --- 0.59696 0.63415 1.26762 RFO step: Lambda=-3.00686038D-05 EMin= 2.34923033D-03 Quartic linear search produced a step of -0.21867. Iteration 1 RMS(Cart)= 0.00880888 RMS(Int)= 0.00001479 Iteration 2 RMS(Cart)= 0.00003002 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35038 0.00023 0.00069 -0.00061 0.00008 3.35046 R2 3.20097 0.00024 0.00083 -0.00076 0.00006 3.20104 R3 2.53433 -0.00013 -0.00052 0.00066 0.00015 2.53448 R4 2.57108 0.00024 -0.00098 0.00195 0.00097 2.57205 R5 1.82378 0.00101 0.00054 0.00067 0.00121 1.82499 R6 2.66180 0.00021 0.00090 -0.00133 -0.00043 2.66138 R7 2.56765 -0.00018 0.00000 -0.00030 -0.00030 2.56735 R8 2.49024 0.00011 -0.00008 0.00001 -0.00006 2.49018 R9 2.55114 0.00023 0.00039 -0.00051 -0.00012 2.55101 R10 2.49357 0.00005 -0.00010 0.00022 0.00012 2.49369 R11 2.54682 0.00004 0.00013 -0.00000 0.00013 2.54694 R12 2.71937 -0.00009 -0.00024 0.00018 -0.00006 2.71931 R13 2.52760 0.00019 -0.00038 0.00089 0.00051 2.52812 R14 2.53876 -0.00020 0.00031 -0.00078 -0.00047 2.53829 R15 2.19548 -0.00012 -0.00002 -0.00005 -0.00007 2.19541 R16 2.04323 0.00015 0.00011 0.00011 0.00022 2.04345 R17 2.04123 0.00015 0.00011 0.00014 0.00025 2.04148 R18 2.92209 -0.00023 -0.00038 0.00020 -0.00018 2.92191 R19 2.05626 0.00025 0.00019 0.00014 0.00033 2.05659 R20 2.06583 0.00015 0.00011 0.00022 0.00034 2.06616 R21 2.96776 -0.00100 -0.00032 -0.00204 -0.00236 2.96541 R22 2.78462 0.00059 0.00005 0.00103 0.00107 2.78569 R23 2.64148 0.00011 -0.00005 0.00034 0.00029 2.64177 R24 2.63784 -0.00096 -0.00014 -0.00121 -0.00136 2.63649 R25 2.62113 0.00008 0.00011 -0.00005 0.00006 2.62119 R26 2.04716 0.00008 0.00009 0.00004 0.00012 2.04729 R27 2.64330 -0.00013 0.00039 -0.00096 -0.00057 2.64273 R28 2.59506 0.00010 -0.00077 0.00138 0.00061 2.59567 R29 2.05716 0.00008 0.00000 0.00018 0.00019 2.05734 R30 2.57679 0.00007 -0.00038 0.00071 0.00032 2.57711 R31 2.61925 0.00033 0.00029 0.00000 0.00029 2.61954 R32 2.05001 0.00016 0.00007 0.00021 0.00027 2.05029 R33 2.63787 -0.00005 -0.00055 0.00082 0.00027 2.63813 R34 2.04311 0.00010 0.00004 0.00017 0.00021 2.04332 R35 2.78027 -0.00005 -0.00003 -0.00005 -0.00008 2.78020 R36 2.64728 -0.00010 -0.00002 -0.00014 -0.00017 2.64712 R37 2.64793 -0.00010 0.00007 -0.00034 -0.00028 2.64766 R38 2.61777 0.00008 -0.00010 0.00035 0.00025 2.61801 R39 2.05000 0.00015 0.00012 0.00016 0.00027 2.05027 R40 2.64728 -0.00009 0.00006 -0.00029 -0.00023 2.64705 R41 2.04921 0.00011 0.00008 0.00012 0.00020 2.04942 R42 2.64764 -0.00006 0.00001 -0.00014 -0.00013 2.64751 R43 2.70194 0.00011 -0.00006 0.00034 0.00028 2.70221 R44 2.61712 0.00011 -0.00007 0.00036 0.00029 2.61740 R45 2.04947 0.00010 0.00010 0.00008 0.00017 2.04964 R46 2.04875 0.00009 0.00004 0.00017 0.00020 2.04895 A1 1.55406 0.00011 -0.00018 0.00068 0.00050 1.55455 A2 1.89911 -0.00026 -0.00080 -0.00010 -0.00090 1.89821 A3 1.78562 0.00034 0.00064 -0.00062 0.00002 1.78564 A4 1.78316 0.00038 0.00070 -0.00056 0.00014 1.78330 A5 1.91634 -0.00029 -0.00048 0.00025 -0.00023 1.91611 A6 2.10844 0.00016 -0.00001 0.00018 0.00018 2.10862 A7 2.25744 0.00013 0.00045 -0.00041 0.00004 2.25748 A8 1.95877 0.00031 0.00009 0.00075 0.00084 1.95962 A9 2.01361 -0.00038 -0.00077 0.00073 -0.00004 2.01356 A10 2.14982 0.00017 0.00031 -0.00034 -0.00003 2.14979 A11 2.11973 0.00022 0.00046 -0.00037 0.00009 2.11981 A12 1.92603 -0.00005 -0.00009 0.00021 0.00011 1.92614 A13 2.21622 -0.00001 0.00005 -0.00042 -0.00037 2.21585 A14 2.14094 0.00006 0.00004 0.00022 0.00026 2.14120 A15 1.96064 0.00012 0.00017 0.00017 0.00034 1.96098 A16 1.87693 -0.00007 -0.00004 -0.00068 -0.00072 1.87621 A17 1.91112 0.00004 0.00028 0.00002 0.00030 1.91142 A18 1.91965 -0.00007 0.00001 -0.00056 -0.00054 1.91911 A19 1.88173 -0.00008 -0.00031 0.00034 0.00003 1.88177 A20 1.91372 0.00007 -0.00011 0.00073 0.00062 1.91433 A21 1.83685 0.00004 0.00005 0.00093 0.00098 1.83783 A22 1.94623 -0.00008 -0.00032 0.00033 0.00002 1.94625 A23 1.95468 0.00050 0.00085 0.00244 0.00329 1.95797 A24 1.92919 -0.00012 -0.00076 -0.00059 -0.00135 1.92784 A25 1.95311 -0.00013 0.00033 -0.00107 -0.00074 1.95237 A26 1.84603 -0.00021 -0.00018 -0.00203 -0.00220 1.84383 A27 2.08940 0.00081 0.00042 0.00165 0.00207 2.09147 A28 2.12106 -0.00110 -0.00108 -0.00115 -0.00223 2.11883 A29 2.07089 0.00029 0.00061 -0.00044 0.00017 2.07106 A30 2.08330 -0.00024 0.00022 -0.00098 -0.00076 2.08254 A31 2.13071 0.00019 -0.00025 0.00118 0.00093 2.13165 A32 2.06700 0.00005 -0.00006 -0.00024 -0.00030 2.06670 A33 2.06868 0.00010 0.00024 -0.00014 0.00010 2.06878 A34 2.09117 -0.00006 0.00012 -0.00052 -0.00039 2.09078 A35 2.12131 -0.00004 -0.00034 0.00057 0.00022 2.12153 A36 2.04846 0.00009 -0.00098 0.00199 0.00101 2.04948 A37 2.07747 -0.00005 0.00057 -0.00122 -0.00065 2.07682 A38 2.15465 -0.00004 0.00039 -0.00083 -0.00044 2.15421 A39 2.13508 -0.00022 0.00221 -0.00422 -0.00202 2.13307 A40 2.07022 -0.00080 0.00035 -0.00255 -0.00220 2.06801 A41 2.11024 0.00068 0.00144 -0.00050 0.00094 2.11118 A42 2.10159 0.00012 -0.00178 0.00320 0.00141 2.10300 A43 2.22962 0.00100 0.00073 0.00160 0.00233 2.23195 A44 2.04567 -0.00061 -0.00015 -0.00171 -0.00186 2.04382 A45 2.00782 -0.00038 -0.00059 0.00010 -0.00049 2.00733 A46 1.96601 -0.00034 -0.00005 -0.00086 -0.00091 1.96510 A47 2.18858 0.00072 0.00030 0.00130 0.00160 2.19018 A48 2.12735 -0.00037 -0.00025 -0.00033 -0.00058 2.12676 A49 1.94518 -0.00007 -0.00007 -0.00011 -0.00019 1.94499 A50 2.10082 0.00012 0.00015 0.00027 0.00042 2.10124 A51 2.23716 -0.00005 -0.00009 -0.00017 -0.00026 2.23690 A52 2.00066 0.00000 0.00021 -0.00043 -0.00022 2.00044 A53 2.09228 -0.00006 -0.00033 0.00041 0.00008 2.09235 A54 2.19015 0.00006 0.00013 0.00004 0.00017 2.19032 A55 2.12383 0.00014 0.00010 0.00036 0.00047 2.12429 A56 2.08084 -0.00006 0.00004 -0.00026 -0.00022 2.08061 A57 2.07852 -0.00008 -0.00014 -0.00010 -0.00024 2.07828 A58 2.10644 0.00006 0.00009 0.00005 0.00014 2.10658 A59 2.10575 -0.00007 -0.00015 -0.00008 -0.00023 2.10552 A60 2.07097 0.00001 0.00006 0.00003 0.00009 2.07105 A61 2.09022 0.00008 0.00011 0.00011 0.00022 2.09044 A62 2.10134 0.00003 0.00002 0.00020 0.00022 2.10156 A63 2.09163 -0.00011 -0.00013 -0.00031 -0.00044 2.09118 A64 2.09447 -0.00017 -0.00025 -0.00022 -0.00047 2.09400 A65 2.09277 0.00005 0.00009 0.00007 0.00015 2.09293 A66 2.09594 0.00012 0.00016 0.00015 0.00031 2.09625 A67 2.09047 0.00011 0.00018 0.00016 0.00033 2.09080 A68 2.09140 -0.00012 -0.00017 -0.00027 -0.00044 2.09096 A69 2.10132 0.00000 -0.00001 0.00012 0.00011 2.10143 A70 2.10625 0.00000 0.00001 0.00001 0.00001 2.10626 A71 2.07534 -0.00007 -0.00014 -0.00015 -0.00029 2.07505 A72 2.10159 0.00007 0.00014 0.00014 0.00028 2.10187 A73 3.13905 0.00011 0.00040 0.00353 0.00393 3.14298 A74 3.14111 0.00002 0.00008 0.00049 0.00057 3.14168 D1 -0.00053 -0.00016 -0.00158 -0.00313 -0.00470 -0.00523 D2 3.08809 -0.00011 -0.00159 -0.00084 -0.00243 3.08566 D3 -0.00691 0.00018 0.00178 0.00330 0.00508 -0.00183 D4 3.12730 0.00005 0.00031 0.00132 0.00163 3.12893 D5 -2.90104 0.00024 0.00049 0.00584 0.00633 -2.89470 D6 -0.80873 0.00008 -0.00057 0.00588 0.00531 -0.80342 D7 1.25617 0.00009 -0.00043 0.00516 0.00472 1.26089 D8 0.00427 -0.00010 -0.00047 -0.00171 -0.00218 0.00209 D9 3.13755 -0.00000 -0.00011 0.00035 0.00024 3.13779 D10 -0.00649 0.00005 0.00016 0.00080 0.00095 -0.00553 D11 3.13506 0.00001 -0.00001 0.00008 0.00007 3.13513 D12 -0.00384 -0.00007 -0.00043 -0.00123 -0.00165 -0.00549 D13 -3.10250 -0.00005 0.00031 -0.00175 -0.00144 -3.10394 D14 -0.00031 0.00010 0.00056 0.00185 0.00241 0.00210 D15 -3.13374 0.00001 0.00021 -0.00017 0.00004 -3.13370 D16 0.00689 0.00001 0.00017 0.00027 0.00044 0.00733 D17 -3.13466 0.00004 0.00033 0.00095 0.00128 -3.13338 D18 3.10080 -0.00001 -0.00067 0.00087 0.00021 3.10101 D19 -0.04075 0.00003 -0.00051 0.00155 0.00104 -0.03971 D20 1.78455 -0.00004 -0.00072 0.00002 -0.00070 1.78385 D21 -0.33010 0.00002 -0.00081 0.00106 0.00025 -0.32985 D22 -2.40841 -0.00004 -0.00081 0.00058 -0.00023 -2.40865 D23 -1.30481 -0.00001 0.00020 -0.00064 -0.00043 -1.30524 D24 2.86373 0.00005 0.00011 0.00041 0.00052 2.86425 D25 0.78541 -0.00001 0.00011 -0.00008 0.00003 0.78545 D26 0.00814 0.00009 0.00091 0.00205 0.00295 0.01110 D27 -3.08259 0.00001 0.00090 -0.00020 0.00070 -3.08190 D28 -0.01382 0.00004 0.00049 0.00053 0.00102 -0.01280 D29 -3.14153 -0.00002 -0.00025 -0.00070 -0.00095 3.14071 D30 1.14852 -0.00022 -0.00238 -0.00384 -0.00622 1.14231 D31 -0.95503 -0.00008 -0.00162 -0.00447 -0.00610 -0.96113 D32 -3.00766 0.00034 -0.00112 -0.00088 -0.00200 -3.00967 D33 -3.04470 -0.00028 -0.00231 -0.00497 -0.00728 -3.05198 D34 1.13493 -0.00014 -0.00156 -0.00560 -0.00715 1.12777 D35 -0.91771 0.00028 -0.00105 -0.00201 -0.00306 -0.92077 D36 -0.95872 -0.00028 -0.00262 -0.00420 -0.00683 -0.96554 D37 -3.06227 -0.00015 -0.00187 -0.00484 -0.00670 -3.06897 D38 1.16828 0.00028 -0.00136 -0.00125 -0.00261 1.16567 D39 -0.06368 0.00021 0.00804 -0.00019 0.00785 -0.05583 D40 -3.13933 0.00022 0.00878 -0.00115 0.00763 -3.13170 D41 1.97322 0.00014 0.00743 0.00079 0.00822 1.98144 D42 -1.10243 0.00015 0.00817 -0.00017 0.00800 -1.09442 D43 -2.19262 -0.00021 0.00730 -0.00206 0.00524 -2.18738 D44 1.01492 -0.00020 0.00803 -0.00301 0.00502 1.01994 D45 0.10199 0.00013 0.00214 -0.00025 0.00189 0.10388 D46 -3.02608 0.00016 0.00219 0.00153 0.00373 -3.02235 D47 -1.95589 -0.00017 0.00128 -0.00234 -0.00105 -1.95694 D48 1.19924 -0.00014 0.00134 -0.00056 0.00078 1.20002 D49 2.22549 0.00018 0.00213 0.00026 0.00239 2.22788 D50 -0.90257 0.00021 0.00219 0.00204 0.00423 -0.89834 D51 -3.10308 0.00006 0.00016 0.00074 0.00090 -3.10218 D52 -0.03331 -0.00002 -0.00117 -0.00007 -0.00124 -0.03455 D53 -0.02554 -0.00001 -0.00062 0.00164 0.00102 -0.02452 D54 3.04423 -0.00009 -0.00195 0.00082 -0.00112 3.04311 D55 0.06756 -0.00008 -0.00027 -0.00324 -0.00351 0.06405 D56 -3.12490 0.00004 0.00003 0.00009 0.00012 -3.12478 D57 -3.00877 -0.00009 0.00046 -0.00426 -0.00380 -3.01257 D58 0.08195 0.00003 0.00076 -0.00093 -0.00017 0.08179 D59 -3.14034 0.00000 -0.00042 0.00099 0.00057 -3.13977 D60 -0.06743 0.00000 0.00003 -0.00053 -0.00050 -0.06793 D61 0.07045 0.00007 0.00087 0.00171 0.00258 0.07303 D62 -3.13982 0.00007 0.00131 0.00020 0.00151 -3.13831 D63 -3.10890 -0.00001 0.00072 -0.00252 -0.00180 -3.11070 D64 0.10745 0.00000 0.00099 -0.00171 -0.00072 0.10674 D65 0.10224 -0.00002 0.00027 -0.00100 -0.00073 0.10151 D66 -2.96459 -0.00000 0.00054 -0.00019 0.00035 -2.96424 D67 -0.04497 0.00003 -0.00009 0.00168 0.00159 -0.04338 D68 3.01827 0.00001 -0.00037 0.00082 0.00045 3.01872 D69 3.04300 0.00004 -0.00015 0.00261 0.00246 3.04546 D70 -0.04655 -0.00004 -0.00042 -0.00075 -0.00117 -0.04772 D71 0.08151 0.00002 0.00010 0.00060 0.00070 0.08221 D72 -3.11767 0.00008 0.00010 0.00308 0.00318 -3.11450 D73 -3.07337 -0.00000 0.00005 -0.00116 -0.00111 -3.07448 D74 0.01064 0.00006 0.00005 0.00132 0.00136 0.01200 D75 0.01336 -0.00017 -0.00171 -0.00296 -0.00468 0.00869 D76 3.14017 -0.00010 -0.00093 -0.00165 -0.00259 3.13759 D77 -3.12013 -0.00003 -0.00010 -0.00079 -0.00090 -3.12102 D78 0.00668 0.00004 0.00068 0.00052 0.00120 0.00788 D79 -3.05140 0.00003 0.00082 -0.00013 0.00070 -3.05070 D80 0.08951 0.00003 0.00079 -0.00034 0.00045 0.08997 D81 0.10569 -0.00004 0.00000 -0.00150 -0.00149 0.10420 D82 -3.03658 -0.00004 -0.00003 -0.00171 -0.00174 -3.03832 D83 -3.13841 -0.00000 0.00005 -0.00012 -0.00007 -3.13848 D84 0.01143 0.00000 0.00014 -0.00014 0.00000 0.01143 D85 0.00386 0.00001 0.00008 0.00010 0.00018 0.00404 D86 -3.12948 0.00001 0.00017 0.00007 0.00025 -3.12924 D87 3.13878 0.00000 -0.00003 0.00006 0.00003 3.13881 D88 -0.00195 0.00000 -0.00008 0.00018 0.00010 -0.00185 D89 -0.00348 -0.00001 -0.00006 -0.00014 -0.00021 -0.00368 D90 3.13898 -0.00000 -0.00011 -0.00003 -0.00014 3.13884 D91 -0.00150 -0.00000 -0.00003 0.00001 -0.00002 -0.00152 D92 -3.14016 -0.00000 0.00001 -0.00000 0.00001 -3.14015 D93 3.13200 -0.00000 -0.00012 0.00003 -0.00009 3.13191 D94 -0.00665 -0.00000 -0.00008 0.00002 -0.00006 -0.00672 D95 -0.00128 -0.00000 -0.00004 -0.00008 -0.00012 -0.00140 D96 -3.14144 -0.00000 -0.00003 -0.00000 -0.00003 -3.14147 D97 3.13739 -0.00000 -0.00008 -0.00006 -0.00014 3.13725 D98 -0.00277 -0.00000 -0.00006 0.00001 -0.00005 -0.00282 D99 0.00166 0.00000 0.00006 0.00003 0.00009 0.00175 D100 -3.14074 0.00000 0.00003 0.00004 0.00007 -3.14066 D101 -3.14137 0.00000 0.00004 -0.00004 -0.00000 -3.14137 D102 -0.00058 -0.00000 0.00002 -0.00003 -0.00002 -0.00060 D103 0.00074 0.00000 -0.00000 0.00008 0.00008 0.00082 D104 3.14146 -0.00000 0.00004 -0.00003 0.00001 3.14147 D105 -3.14004 0.00000 0.00002 0.00007 0.00009 -3.13995 D106 0.00068 0.00000 0.00007 -0.00005 0.00002 0.00070 Item Value Threshold Converged? Maximum Force 0.001100 0.000002 NO RMS Force 0.000233 0.000001 NO Maximum Displacement 0.029024 0.000006 NO RMS Displacement 0.008809 0.000004 NO Predicted change in Energy=-2.180870D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188964 5.342635 7.725901 2 9 0 -0.323309 7.421774 1.467981 3 9 0 2.978121 10.163162 4.816487 4 8 0 2.733395 5.925393 5.043388 5 1 0 1.783959 5.750537 5.017801 6 7 0 5.124997 6.098789 1.596849 7 7 0 4.906294 8.154536 2.518475 8 7 0 4.746836 7.193853 3.453352 9 7 0 1.891127 7.711642 8.752930 10 7 0 -0.115902 9.176875 15.935341 11 6 0 5.131396 7.446789 1.427706 12 6 0 4.875098 5.978479 2.885074 13 6 0 4.430054 7.535511 4.814835 14 6 0 2.935356 7.315551 5.143853 15 6 0 2.029591 8.103139 4.133030 16 6 0 1.214937 7.403296 3.238124 17 6 0 0.454236 8.109003 2.317642 18 6 0 0.420275 9.507060 2.314749 19 6 0 1.263457 10.162193 3.178771 20 6 0 2.072982 9.495178 4.050306 21 6 0 2.585057 7.833843 6.478657 22 6 0 2.215260 7.111109 7.602251 23 6 0 1.742995 5.490637 9.353341 24 6 0 1.635775 6.829686 9.733310 25 6 0 1.262872 7.310336 11.072861 26 6 0 1.093207 6.430901 12.149909 27 6 0 0.738180 6.906133 13.401877 28 6 0 0.547993 8.280271 13.596042 29 6 0 0.718614 9.168639 12.526227 30 6 0 1.073242 8.683219 11.278419 31 6 0 0.181663 8.774129 14.887035 32 1 0 5.312315 7.922560 0.473652 33 1 0 4.778012 5.059619 3.444829 34 1 0 1.206311 6.320926 3.192235 35 1 0 -0.312390 10.015824 1.690547 36 1 0 2.601238 8.910625 6.610672 37 1 0 1.569763 4.609338 9.955393 38 1 0 1.244819 5.364240 12.021934 39 1 0 0.609360 6.221212 14.232805 40 1 0 0.571471 10.232183 12.679954 41 1 0 1.207875 9.361483 10.443284 42 1 0 4.692068 8.581906 4.959079 43 1 0 5.017442 6.911783 5.494089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.056621 0.000000 3 F 5.685503 5.443082 0.000000 4 O 2.798551 4.936206 4.250889 0.000000 5 H 2.768433 4.453631 4.575786 0.965743 0.000000 6 N 6.837934 5.608113 5.611976 4.198626 4.794447 7 N 6.512139 5.384164 3.610165 4.008211 4.666350 8 N 5.312663 5.449772 3.715277 2.862018 3.648192 9 N 2.599172 7.619595 4.763097 4.202476 4.220025 10 N 9.349262 14.574906 11.583378 11.718586 11.599222 11 C 7.263101 5.454911 4.847588 4.597631 5.193399 12 C 5.572541 5.578054 4.984019 3.041057 3.762395 13 C 4.278492 5.814536 3.002109 2.350184 3.198304 14 C 3.334137 4.913472 2.866686 1.408339 1.947016 15 C 4.533708 3.619790 2.368653 2.463061 2.525449 16 C 5.033408 2.345196 3.635507 2.783683 2.494524 17 C 6.317542 1.341188 4.102900 4.170421 3.823792 18 C 7.053458 2.370306 3.637546 5.062048 4.824685 19 C 6.690373 3.599240 2.371115 4.856747 4.807875 20 C 5.546807 4.087740 1.361071 3.763737 3.878391 21 C 2.814006 5.808206 2.888431 2.392526 2.667588 22 C 1.772987 6.646060 4.202079 2.867431 2.952382 23 C 1.693916 8.377219 6.628806 4.443601 4.343516 24 C 2.558717 8.514942 6.090082 4.900804 4.839685 25 C 3.991446 9.735610 7.086813 6.358856 6.274413 26 C 4.685814 10.820902 8.441667 7.310840 7.197708 27 C 6.063498 11.992102 9.451693 8.649108 8.527707 28 C 6.766169 12.189587 9.302225 9.136154 9.028477 29 C 6.312160 11.243752 8.095341 8.400647 8.318344 30 C 5.002472 9.989309 6.897490 7.016931 6.949899 31 C 8.190620 13.496477 10.543507 10.560493 10.445633 32 H 8.307012 5.744539 5.415623 5.614445 6.149493 33 H 5.011072 5.959125 5.582759 2.735949 3.451950 34 H 4.740969 2.554340 4.532139 2.432119 1.997927 35 H 8.032494 2.603603 4.540999 6.103276 5.801549 36 H 3.760885 6.100568 2.220359 3.374234 3.631989 37 H 2.427297 9.139457 7.696544 5.216688 5.072281 38 H 4.398611 10.866388 8.829069 7.157573 7.035466 39 H 6.753284 12.855036 10.479363 9.436335 9.301480 40 H 7.146091 11.593419 8.223798 9.029922 8.959011 41 H 4.949530 9.309299 5.952924 6.579726 6.542681 42 H 4.941023 6.219942 2.336304 3.301601 4.059212 43 H 3.929822 6.707701 3.897364 2.528432 3.468538 6 7 8 9 10 6 N 0.000000 7 N 2.263475 0.000000 8 N 2.188327 1.349939 0.000000 9 N 8.016777 6.939440 6.042244 0.000000 10 N 15.573503 14.362448 13.541737 7.600137 0.000000 11 C 1.358585 1.319604 2.077284 8.014263 15.524136 12 C 1.317744 2.206942 1.347785 6.807325 14.333501 13 C 3.592012 2.425545 1.438999 4.688898 12.125404 14 C 4.342381 3.388378 2.480739 3.777929 11.367978 15 C 4.475619 3.299219 2.944857 4.638526 12.043695 16 C 4.436676 3.835150 3.544644 5.564656 12.889377 17 C 5.135807 4.456818 4.533625 6.605716 13.671398 18 C 5.853725 4.689903 5.036514 6.843764 13.635140 19 C 5.824536 4.211525 4.584798 6.121308 12.868704 20 C 5.183600 3.488766 3.577981 5.032767 12.089110 21 C 5.770074 4.601525 3.772976 2.380923 9.926116 22 C 6.749535 5.845955 4.860976 1.337821 8.896184 23 C 8.483569 7.988630 6.836217 2.305493 7.769593 24 C 8.883180 8.031523 7.017777 1.343203 6.858779 25 C 10.304303 9.336205 8.379051 2.436766 5.387828 26 C 11.301889 10.501194 9.463677 3.717046 4.830301 27 C 12.619614 11.720927 10.729643 4.857040 3.507730 28 C 13.026452 11.904751 11.031081 5.057971 2.591713 29 C 12.177500 10.895879 10.121433 4.211341 3.509777 30 C 10.808737 9.576451 8.771840 2.826834 4.831633 31 C 14.429936 13.254710 12.412380 6.455880 1.161763 32 H 2.150069 2.097610 3.119198 8.960774 16.434801 33 H 2.148326 3.233126 2.134479 6.598733 14.032643 34 H 4.236827 4.184012 3.655886 5.772729 13.125983 35 H 6.702023 5.602189 6.055309 7.748677 14.270830 36 H 6.278074 4.757209 4.185638 2.555599 9.716130 37 H 9.204533 8.888680 7.684403 3.342676 7.711266 38 H 11.147993 10.559730 9.435688 4.076076 5.630497 39 H 13.419141 12.626437 11.587120 5.821798 3.487202 40 H 12.674966 11.241129 10.573330 4.849343 3.490515 41 H 10.210212 8.828229 8.129084 2.458882 5.652358 42 H 4.202130 2.486984 2.048635 4.795408 11.997870 43 H 3.982588 3.226619 2.077835 4.586248 11.853337 11 12 13 14 15 11 C 0.000000 12 C 2.084597 0.000000 13 C 3.460115 2.519204 0.000000 14 C 4.318514 3.263807 1.546208 0.000000 15 C 4.167825 3.764104 2.559156 1.569225 0.000000 16 C 4.314876 3.943542 3.583361 2.568918 1.397962 17 C 4.806905 4.940155 4.729904 3.843564 2.403624 18 C 5.217875 5.711532 5.120133 4.374034 2.804824 19 C 5.039901 5.534769 4.427584 3.841896 2.395261 20 C 4.519715 4.645082 3.159207 2.586563 1.395170 21 C 5.669723 4.647634 2.502263 1.474123 2.425495 22 C 6.836779 5.532571 3.585403 2.569836 3.613045 23 C 8.838749 7.203230 5.656839 4.740445 5.844566 24 C 9.032344 7.623391 5.700665 4.794590 5.756727 25 C 10.392936 9.047755 7.017452 6.160387 7.026924 26 C 11.502375 10.017212 8.133757 7.298009 8.242787 27 C 12.766105 11.339213 9.368209 8.555125 9.434622 28 C 13.029608 11.779088 9.629883 8.835705 9.579932 29 C 12.067087 10.972935 8.712489 7.927631 8.561525 30 C 10.725387 9.603018 7.373150 6.555219 7.232405 31 C 14.401918 13.186776 11.001464 10.229364 10.932232 32 H 1.081346 3.128189 4.446804 5.275336 4.919342 33 H 3.145194 1.080303 2.850971 3.372134 4.158178 34 H 4.448306 3.697515 3.807961 2.790643 2.176963 35 H 6.025266 6.681098 6.197088 5.455698 3.887025 36 H 5.950434 5.258136 2.908700 2.192591 2.667869 37 H 9.667358 7.923964 6.570319 5.686770 6.805733 38 H 11.475198 9.850808 8.173274 7.346668 8.387625 39 H 13.635301 12.125446 10.248085 9.445469 10.371315 40 H 12.456502 11.513248 9.166286 8.419473 8.927982 41 H 10.017021 9.056477 6.737659 5.937508 6.486752 42 H 3.735251 3.333591 1.088302 2.173439 2.828490 43 H 4.103010 2.774577 1.093366 2.149600 3.492716 16 17 18 19 20 16 C 0.000000 17 C 1.387074 0.000000 18 C 2.431035 1.398472 0.000000 19 C 2.759962 2.368960 1.373568 0.000000 20 C 2.402467 2.746624 2.396610 1.363750 0.000000 21 C 3.544524 4.682964 4.982375 4.249363 2.986493 22 C 4.486828 5.658983 6.076202 5.457308 4.280226 23 C 6.429074 7.616941 8.211152 7.757493 6.653376 24 C 6.534032 7.617402 7.980026 7.362486 6.292259 25 C 7.835435 8.828682 9.068633 8.393435 7.399060 26 C 8.965505 9.994887 10.326953 9.717656 8.715119 27 C 10.187068 11.152927 11.392555 10.741961 9.794729 28 C 10.416351 11.280089 11.348520 10.610044 9.742826 29 C 9.467399 10.266837 10.221440 9.415888 8.589655 30 C 8.142765 9.000467 9.025102 8.235766 7.341960 31 C 11.774718 12.589930 12.595893 11.839783 11.024141 32 H 4.969954 5.199614 5.461898 5.359746 5.075319 33 H 4.269783 5.409651 6.328244 6.201544 5.230485 34 H 1.083377 2.127851 3.396952 3.841716 3.400482 35 H 3.398973 2.148704 1.088699 2.172447 3.395517 36 H 3.945625 4.866449 4.854616 3.890248 2.678849 37 H 7.283805 8.475099 9.148139 8.766449 7.680801 38 H 9.017426 10.115930 10.586420 10.060926 9.016505 39 H 11.074613 12.064780 12.364167 11.753758 10.795569 40 H 9.877490 10.578239 10.391639 9.526606 8.790252 41 H 7.466517 8.256072 8.167900 7.308718 6.452631 42 H 4.054781 5.015979 5.108484 4.173988 2.918826 43 H 4.448597 5.687355 6.162598 5.478893 4.174720 21 22 23 24 25 21 C 0.000000 22 C 1.386203 0.000000 23 C 3.803089 2.432134 0.000000 24 C 3.535850 2.226300 1.396039 0.000000 25 C 4.809256 3.604424 2.549230 1.471217 0.000000 26 C 6.029673 4.733168 3.021111 2.508657 1.400793 27 C 7.225135 5.988275 4.404989 3.777553 2.421362 28 C 7.416609 6.330264 5.216378 4.267103 2.796116 29 C 6.468261 5.542465 4.964299 3.756630 2.421111 30 C 5.103405 4.158118 3.787754 2.477780 1.401079 31 C 8.795525 7.743981 6.621243 5.697033 4.226065 32 H 6.595900 7.814546 9.874369 10.022604 11.362924 33 H 4.659344 5.297213 6.656396 7.249261 8.695333 34 H 3.871747 4.592451 6.239922 6.574871 7.942695 35 H 6.006849 7.055113 9.133473 8.867517 9.890851 36 H 1.084965 2.090566 4.467116 3.874699 4.925777 37 H 4.849325 3.494682 1.081279 2.232403 2.939099 38 H 6.214749 4.850454 2.717636 2.745575 2.165261 39 H 8.162767 6.880049 5.062415 4.655022 3.405659 40 H 6.947133 6.182735 5.909406 4.625196 3.405580 41 H 4.466383 3.761712 4.056819 2.664049 2.146299 42 H 2.703370 3.909499 6.128826 5.933336 7.124227 43 H 2.781379 3.512308 5.256946 5.423413 6.736345 26 27 28 29 30 26 C 0.000000 27 C 1.385393 0.000000 28 C 2.410130 1.400760 0.000000 29 C 2.788753 2.426124 1.401004 0.000000 30 C 2.415125 2.789153 2.410317 1.385070 0.000000 31 C 3.716650 2.450473 1.429950 2.453033 3.718237 32 H 12.504435 13.751176 13.965094 12.958371 11.631481 33 H 9.551786 10.902874 11.459179 10.762646 9.392600 34 H 8.959063 10.237109 10.607149 9.770912 8.425230 35 H 11.145654 12.162612 12.062056 10.917539 9.778706 36 H 6.253505 7.321846 7.308115 6.213263 4.916741 37 H 2.891556 4.224339 5.270112 5.302911 4.312011 38 H 1.084957 2.130342 3.386240 3.873584 3.405566 39 H 2.148612 1.084506 2.156144 3.407589 3.873637 40 H 3.873357 3.407576 2.156322 1.084624 2.148339 41 H 3.393233 3.873323 3.397698 2.148306 1.084260 42 H 8.323860 9.472184 9.584439 8.567049 7.282872 43 H 7.741499 8.991397 9.353629 8.545425 7.221716 31 32 33 34 35 31 C 0.000000 32 H 15.323002 0.000000 33 H 12.878202 4.160505 0.000000 34 H 11.993184 5.178339 3.796281 0.000000 35 H 13.263981 6.123715 7.318036 4.267762 0.000000 36 H 8.623871 6.781536 5.439775 4.509776 5.823944 37 H 6.602529 10.718561 7.272074 6.985839 10.053868 38 H 4.578914 12.508091 9.281324 8.881459 11.436769 39 H 2.669892 14.639900 11.623570 11.057146 13.136093 40 H 2.673776 13.296758 11.390257 10.281914 11.027016 41 H 4.598372 10.877062 8.957136 7.862741 8.907848 42 H 10.906191 4.575861 3.834951 4.514895 6.146871 43 H 10.727560 5.129660 2.772599 4.491366 7.246317 36 37 38 39 40 36 H 0.000000 37 H 5.545464 0.000000 38 H 6.610482 2.223973 0.000000 39 H 8.324507 4.670842 2.454824 0.000000 40 H 6.534727 6.327416 4.958151 4.301240 0.000000 41 H 4.102882 4.790812 4.297844 4.957822 2.483108 42 H 2.684657 7.105860 8.492398 10.404008 8.905877 43 H 3.328689 6.090237 7.696774 9.811893 9.079008 41 42 43 41 H 0.000000 42 H 6.543992 0.000000 43 H 6.708827 1.783653 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179133 0.0584004 0.0553115 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.0210371585 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= -0.009725 0.003934 -0.001163 Rot= 1.000000 -0.000070 0.000030 0.000379 Ang= -0.04 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2114. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2444 2044. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2114. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3295 2814. Error on total polarization charges = 0.00493 SCF Done: E(RPBE1PBE) = -1753.08606302 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000114499 -0.000100620 -0.000210172 2 9 0.000102288 0.000104208 0.000091338 3 9 0.000062594 0.000007731 0.000077595 4 8 0.000315044 -0.000218483 0.000211390 5 1 -0.000315074 -0.000002785 -0.000027021 6 7 0.000042491 0.000286017 0.000247246 7 7 0.000164704 -0.000275891 -0.000185642 8 7 -0.000175405 -0.000075876 0.000492576 9 7 0.000040564 -0.000008917 0.000076709 10 7 0.000005557 -0.000118229 -0.000015273 11 6 -0.000078498 0.000206434 -0.000472430 12 6 0.000004598 -0.000115361 0.000018236 13 6 -0.000027559 -0.000009605 -0.000119478 14 6 0.000116368 0.000260992 -0.000293639 15 6 0.000048402 -0.000136028 0.000204760 16 6 -0.000020410 0.000044906 0.000111337 17 6 -0.000160002 -0.000122151 -0.000062322 18 6 0.000093909 0.000057061 0.000067520 19 6 -0.000024577 -0.000062602 -0.000061308 20 6 -0.000107108 0.000022066 -0.000142348 21 6 -0.000098555 0.000013517 0.000196798 22 6 -0.000130066 0.000086306 -0.000008194 23 6 -0.000059244 0.000044998 0.000071139 24 6 0.000048225 0.000024836 -0.000146801 25 6 0.000030072 -0.000092063 -0.000019573 26 6 -0.000038113 0.000091068 0.000072633 27 6 0.000045576 -0.000021334 -0.000178266 28 6 -0.000034895 -0.000046284 0.000138840 29 6 0.000030915 -0.000103102 -0.000086889 30 6 -0.000032061 0.000092636 0.000085698 31 6 0.000007455 0.000222829 -0.000037195 32 1 0.000022778 0.000026654 -0.000063200 33 1 -0.000019215 -0.000041942 0.000021343 34 1 0.000025161 -0.000046567 -0.000120710 35 1 -0.000008595 0.000020563 -0.000021786 36 1 0.000009436 0.000011248 -0.000002002 37 1 -0.000014131 -0.000000920 0.000031297 38 1 0.000009805 -0.000050667 -0.000015867 39 1 -0.000003901 -0.000019473 0.000030917 40 1 -0.000008600 0.000039029 0.000018029 41 1 0.000009492 -0.000000226 -0.000017465 42 1 0.000003687 0.000038905 0.000007687 43 1 0.000002389 -0.000032877 0.000034493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492576 RMS 0.000122792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376404 RMS 0.000080917 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= -2.04D-05 DEPred=-2.18D-05 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 3.19D-02 DXNew= 2.8520D-01 9.5568D-02 Trust test= 9.33D-01 RLast= 3.19D-02 DXMaxT set to 1.70D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00885 0.01124 0.01148 0.01195 Eigenvalues --- 0.01427 0.01465 0.01561 0.01625 0.01692 Eigenvalues --- 0.01722 0.01794 0.01830 0.01836 0.02010 Eigenvalues --- 0.02047 0.02078 0.02078 0.02135 0.02140 Eigenvalues --- 0.02147 0.02177 0.02181 0.02182 0.02209 Eigenvalues --- 0.02212 0.02215 0.02229 0.02257 0.02284 Eigenvalues --- 0.02317 0.02331 0.02461 0.02494 0.02524 Eigenvalues --- 0.02608 0.03250 0.04354 0.05494 0.06487 Eigenvalues --- 0.07213 0.08290 0.09449 0.12712 0.13530 Eigenvalues --- 0.15964 0.15966 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16025 Eigenvalues --- 0.16482 0.17111 0.19791 0.22000 0.22075 Eigenvalues --- 0.22961 0.23101 0.23502 0.23638 0.23705 Eigenvalues --- 0.23872 0.23958 0.24815 0.24940 0.24960 Eigenvalues --- 0.24973 0.24993 0.24999 0.25000 0.25792 Eigenvalues --- 0.26760 0.27633 0.27826 0.28316 0.34204 Eigenvalues --- 0.34395 0.34705 0.34948 0.34994 0.35298 Eigenvalues --- 0.35361 0.35378 0.35441 0.35516 0.35605 Eigenvalues --- 0.35775 0.35782 0.35809 0.35879 0.36367 Eigenvalues --- 0.39880 0.41016 0.41706 0.42441 0.42702 Eigenvalues --- 0.43810 0.44114 0.44544 0.45497 0.45603 Eigenvalues --- 0.46228 0.46718 0.46774 0.46860 0.48240 Eigenvalues --- 0.48785 0.49569 0.51673 0.52045 0.52365 Eigenvalues --- 0.53465 0.54074 0.54376 0.55935 0.57435 Eigenvalues --- 0.59600 0.63042 1.26736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-8.36064384D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02163 -0.02163 Iteration 1 RMS(Cart)= 0.00316979 RMS(Int)= 0.00000914 Iteration 2 RMS(Cart)= 0.00001053 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35046 0.00005 0.00000 0.00009 0.00009 3.35055 R2 3.20104 0.00010 0.00000 0.00015 0.00015 3.20119 R3 2.53448 -0.00017 0.00000 -0.00016 -0.00015 2.53433 R4 2.57205 0.00009 0.00002 0.00050 0.00052 2.57257 R5 1.82499 0.00031 0.00003 0.00069 0.00072 1.82570 R6 2.66138 0.00021 -0.00001 0.00020 0.00019 2.66156 R7 2.56735 -0.00004 -0.00001 -0.00014 -0.00015 2.56721 R8 2.49018 0.00012 -0.00000 0.00017 0.00017 2.49034 R9 2.55101 0.00030 -0.00000 0.00041 0.00041 2.55143 R10 2.49369 -0.00003 0.00000 0.00000 0.00001 2.49370 R11 2.54694 -0.00001 0.00000 -0.00001 -0.00000 2.54694 R12 2.71931 -0.00007 -0.00000 -0.00013 -0.00013 2.71919 R13 2.52812 -0.00008 0.00001 0.00003 0.00005 2.52816 R14 2.53829 -0.00014 -0.00001 -0.00037 -0.00038 2.53791 R15 2.19541 -0.00006 -0.00000 -0.00005 -0.00005 2.19536 R16 2.04345 0.00007 0.00000 0.00020 0.00021 2.04366 R17 2.04148 0.00005 0.00001 0.00016 0.00016 2.04164 R18 2.92191 -0.00005 -0.00000 -0.00015 -0.00015 2.92176 R19 2.05659 0.00004 0.00001 0.00015 0.00016 2.05675 R20 2.06616 0.00004 0.00001 0.00016 0.00017 2.06633 R21 2.96541 -0.00016 -0.00005 -0.00099 -0.00104 2.96436 R22 2.78569 0.00003 0.00002 0.00030 0.00032 2.78601 R23 2.64177 0.00003 0.00001 0.00013 0.00014 2.64190 R24 2.63649 0.00002 -0.00003 -0.00023 -0.00026 2.63623 R25 2.62119 0.00003 0.00000 0.00007 0.00007 2.62126 R26 2.04729 0.00005 0.00000 0.00014 0.00014 2.04743 R27 2.64273 0.00003 -0.00001 -0.00013 -0.00014 2.64259 R28 2.59567 -0.00012 0.00001 0.00002 0.00004 2.59570 R29 2.05734 0.00003 0.00000 0.00011 0.00011 2.05746 R30 2.57711 -0.00005 0.00001 0.00004 0.00004 2.57716 R31 2.61954 -0.00020 0.00001 -0.00034 -0.00033 2.61921 R32 2.05029 0.00001 0.00001 0.00007 0.00008 2.05036 R33 2.63813 -0.00001 0.00001 0.00012 0.00012 2.63825 R34 2.04332 0.00002 0.00000 0.00009 0.00009 2.04341 R35 2.78020 -0.00003 -0.00000 -0.00008 -0.00008 2.78011 R36 2.64712 -0.00004 -0.00000 -0.00010 -0.00011 2.64701 R37 2.64766 0.00006 -0.00001 0.00004 0.00004 2.64769 R38 2.61801 -0.00008 0.00001 -0.00008 -0.00007 2.61794 R39 2.05027 0.00005 0.00001 0.00017 0.00018 2.05045 R40 2.64705 0.00005 -0.00000 0.00003 0.00002 2.64708 R41 2.04942 0.00004 0.00000 0.00012 0.00013 2.04954 R42 2.64751 -0.00000 -0.00000 -0.00003 -0.00004 2.64748 R43 2.70221 -0.00001 0.00001 0.00004 0.00004 2.70226 R44 2.61740 -0.00007 0.00001 -0.00005 -0.00004 2.61736 R45 2.04964 0.00004 0.00000 0.00013 0.00013 2.04977 R46 2.04895 0.00001 0.00000 0.00007 0.00008 2.04903 A1 1.55455 -0.00013 0.00001 -0.00024 -0.00023 1.55432 A2 1.89821 -0.00010 -0.00002 -0.00061 -0.00063 1.89758 A3 1.78564 0.00034 0.00000 0.00112 0.00112 1.78676 A4 1.78330 0.00033 0.00000 0.00121 0.00121 1.78451 A5 1.91611 -0.00021 -0.00000 -0.00064 -0.00065 1.91547 A6 2.10862 0.00009 0.00000 0.00032 0.00032 2.10894 A7 2.25748 0.00012 0.00000 0.00034 0.00034 2.25783 A8 1.95962 -0.00009 0.00002 -0.00020 -0.00018 1.95944 A9 2.01356 -0.00038 -0.00000 -0.00140 -0.00140 2.01216 A10 2.14979 0.00018 -0.00000 0.00066 0.00066 2.15045 A11 2.11981 0.00019 0.00000 0.00073 0.00073 2.12054 A12 1.92614 -0.00009 0.00000 -0.00028 -0.00028 1.92585 A13 2.21585 0.00004 -0.00001 0.00007 0.00007 2.21591 A14 2.14120 0.00005 0.00001 0.00021 0.00022 2.14142 A15 1.96098 -0.00003 0.00001 -0.00007 -0.00007 1.96092 A16 1.87621 0.00001 -0.00002 -0.00010 -0.00012 1.87609 A17 1.91142 0.00002 0.00001 0.00017 0.00018 1.91160 A18 1.91911 0.00001 -0.00001 -0.00011 -0.00012 1.91899 A19 1.88177 -0.00001 0.00000 -0.00010 -0.00010 1.88167 A20 1.91433 0.00000 0.00001 0.00023 0.00024 1.91457 A21 1.83783 0.00001 0.00002 0.00045 0.00047 1.83830 A22 1.94625 0.00009 0.00000 0.00060 0.00060 1.94685 A23 1.95797 -0.00013 0.00007 -0.00063 -0.00055 1.95741 A24 1.92784 -0.00002 -0.00003 0.00007 0.00005 1.92789 A25 1.95237 0.00011 -0.00002 0.00030 0.00028 1.95265 A26 1.84383 -0.00005 -0.00005 -0.00077 -0.00082 1.84301 A27 2.09147 0.00015 0.00004 0.00084 0.00088 2.09235 A28 2.11883 -0.00011 -0.00005 -0.00071 -0.00075 2.11808 A29 2.07106 -0.00004 0.00000 -0.00017 -0.00017 2.07090 A30 2.08254 -0.00003 -0.00002 -0.00029 -0.00030 2.08224 A31 2.13165 0.00009 0.00002 0.00062 0.00064 2.13228 A32 2.06670 -0.00006 -0.00001 -0.00045 -0.00046 2.06624 A33 2.06878 0.00002 0.00000 0.00006 0.00006 2.06884 A34 2.09078 -0.00003 -0.00001 -0.00020 -0.00021 2.09057 A35 2.12153 0.00002 0.00000 0.00021 0.00021 2.12175 A36 2.04948 0.00001 0.00002 0.00036 0.00038 2.04985 A37 2.07682 0.00001 -0.00001 -0.00016 -0.00017 2.07665 A38 2.15421 -0.00001 -0.00001 -0.00018 -0.00019 2.15403 A39 2.13307 -0.00000 -0.00004 -0.00080 -0.00085 2.13222 A40 2.06801 -0.00008 -0.00005 -0.00081 -0.00086 2.06715 A41 2.11118 0.00003 0.00002 0.00008 0.00010 2.11128 A42 2.10300 0.00006 0.00003 0.00075 0.00078 2.10379 A43 2.23195 -0.00032 0.00005 -0.00086 -0.00081 2.23114 A44 2.04382 0.00015 -0.00004 0.00023 0.00019 2.04400 A45 2.00733 0.00016 -0.00001 0.00062 0.00061 2.00794 A46 1.96510 0.00013 -0.00002 0.00027 0.00025 1.96535 A47 2.19018 -0.00021 0.00003 -0.00043 -0.00040 2.18978 A48 2.12676 0.00007 -0.00001 0.00015 0.00014 2.12690 A49 1.94499 0.00000 -0.00000 0.00002 0.00001 1.94500 A50 2.10124 0.00003 0.00001 0.00020 0.00021 2.10145 A51 2.23690 -0.00003 -0.00001 -0.00021 -0.00022 2.23668 A52 2.00044 0.00007 -0.00000 0.00016 0.00016 2.00059 A53 2.09235 -0.00006 0.00000 -0.00013 -0.00013 2.09223 A54 2.19032 -0.00002 0.00000 -0.00003 -0.00003 2.19030 A55 2.12429 0.00002 0.00001 0.00015 0.00016 2.12445 A56 2.08061 -0.00001 -0.00000 -0.00007 -0.00008 2.08054 A57 2.07828 -0.00001 -0.00001 -0.00007 -0.00008 2.07820 A58 2.10658 0.00000 0.00000 0.00001 0.00002 2.10660 A59 2.10552 -0.00001 -0.00000 -0.00008 -0.00009 2.10544 A60 2.07105 0.00001 0.00000 0.00007 0.00007 2.07112 A61 2.09044 0.00004 0.00000 0.00016 0.00016 2.09060 A62 2.10156 -0.00001 0.00000 0.00001 0.00001 2.10157 A63 2.09118 -0.00002 -0.00001 -0.00016 -0.00017 2.09101 A64 2.09400 -0.00005 -0.00001 -0.00024 -0.00025 2.09376 A65 2.09293 0.00007 0.00000 0.00026 0.00026 2.09319 A66 2.09625 -0.00002 0.00001 -0.00002 -0.00002 2.09624 A67 2.09080 0.00003 0.00001 0.00015 0.00015 2.09096 A68 2.09096 -0.00003 -0.00001 -0.00019 -0.00020 2.09076 A69 2.10143 0.00000 0.00000 0.00004 0.00005 2.10147 A70 2.10626 -0.00000 0.00000 -0.00001 -0.00001 2.10626 A71 2.07505 -0.00001 -0.00001 -0.00011 -0.00011 2.07494 A72 2.10187 0.00001 0.00001 0.00011 0.00012 2.10199 A73 3.14298 -0.00023 0.00009 -0.01103 -0.01094 3.13204 A74 3.14168 -0.00002 0.00001 -0.00091 -0.00090 3.14078 D1 -0.00523 0.00004 -0.00010 0.00111 0.00101 -0.00422 D2 3.08566 0.00002 -0.00005 0.00081 0.00076 3.08642 D3 -0.00183 -0.00003 0.00011 -0.00089 -0.00078 -0.00261 D4 3.12893 -0.00001 0.00004 -0.00037 -0.00034 3.12859 D5 -2.89470 0.00002 0.00014 0.00186 0.00200 -2.89271 D6 -0.80342 0.00005 0.00011 0.00255 0.00266 -0.80075 D7 1.26089 -0.00004 0.00010 0.00156 0.00167 1.26256 D8 0.00209 0.00006 -0.00005 0.00185 0.00180 0.00389 D9 3.13779 -0.00001 0.00001 -0.00042 -0.00041 3.13737 D10 -0.00553 -0.00003 0.00002 -0.00087 -0.00085 -0.00638 D11 3.13513 -0.00003 0.00000 -0.00099 -0.00098 3.13415 D12 -0.00549 0.00004 -0.00004 0.00131 0.00128 -0.00421 D13 -3.10394 0.00003 -0.00003 0.00081 0.00078 -3.10317 D14 0.00210 -0.00007 0.00005 -0.00199 -0.00194 0.00016 D15 -3.13370 0.00001 0.00000 0.00023 0.00023 -3.13347 D16 0.00733 -0.00001 0.00001 -0.00028 -0.00027 0.00706 D17 -3.13338 -0.00001 0.00003 -0.00017 -0.00014 -3.13353 D18 3.10101 0.00001 0.00000 0.00028 0.00028 3.10129 D19 -0.03971 0.00000 0.00002 0.00039 0.00041 -0.03930 D20 1.78385 0.00001 -0.00002 0.00038 0.00037 1.78421 D21 -0.32985 0.00001 0.00001 0.00063 0.00064 -0.32921 D22 -2.40865 -0.00001 -0.00001 0.00032 0.00032 -2.40833 D23 -1.30524 0.00000 -0.00001 -0.00021 -0.00022 -1.30546 D24 2.86425 0.00001 0.00001 0.00004 0.00005 2.86430 D25 0.78545 -0.00002 0.00000 -0.00027 -0.00027 0.78518 D26 0.01110 -0.00003 0.00006 -0.00103 -0.00097 0.01013 D27 -3.08190 -0.00001 0.00002 -0.00072 -0.00071 -3.08260 D28 -0.01280 0.00001 0.00002 0.00035 0.00037 -0.01243 D29 3.14071 0.00001 -0.00002 0.00039 0.00037 3.14107 D30 1.14231 0.00007 -0.00013 0.00105 0.00091 1.14322 D31 -0.96113 -0.00003 -0.00013 0.00002 -0.00011 -0.96123 D32 -3.00967 -0.00002 -0.00004 0.00075 0.00070 -3.00896 D33 -3.05198 0.00007 -0.00016 0.00080 0.00064 -3.05134 D34 1.12777 -0.00003 -0.00015 -0.00023 -0.00038 1.12739 D35 -0.92077 -0.00002 -0.00007 0.00049 0.00043 -0.92034 D36 -0.96554 0.00007 -0.00015 0.00095 0.00080 -0.96474 D37 -3.06897 -0.00003 -0.00014 -0.00008 -0.00022 -3.06919 D38 1.16567 -0.00002 -0.00006 0.00065 0.00059 1.16626 D39 -0.05583 -0.00007 0.00017 0.00029 0.00046 -0.05538 D40 -3.13170 -0.00006 0.00017 0.00101 0.00118 -3.13052 D41 1.98144 -0.00002 0.00018 0.00126 0.00144 1.98288 D42 -1.09442 -0.00001 0.00017 0.00199 0.00216 -1.09226 D43 -2.18738 0.00006 0.00011 0.00120 0.00131 -2.18607 D44 1.01994 0.00007 0.00011 0.00192 0.00203 1.02197 D45 0.10388 -0.00004 0.00004 -0.00224 -0.00220 0.10168 D46 -3.02235 -0.00002 0.00008 -0.00120 -0.00112 -3.02347 D47 -1.95694 -0.00003 -0.00002 -0.00259 -0.00261 -1.95955 D48 1.20002 -0.00002 0.00002 -0.00155 -0.00154 1.19848 D49 2.22788 -0.00003 0.00005 -0.00237 -0.00231 2.22557 D50 -0.89834 -0.00002 0.00009 -0.00133 -0.00124 -0.89958 D51 -3.10218 0.00001 0.00002 0.00048 0.00050 -3.10168 D52 -0.03455 -0.00004 -0.00003 -0.00146 -0.00149 -0.03604 D53 -0.02452 -0.00001 0.00002 -0.00025 -0.00023 -0.02474 D54 3.04311 -0.00005 -0.00002 -0.00219 -0.00222 3.04089 D55 0.06405 -0.00001 -0.00008 -0.00136 -0.00143 0.06261 D56 -3.12478 -0.00001 0.00000 -0.00082 -0.00082 -3.12560 D57 -3.01257 -0.00001 -0.00008 -0.00068 -0.00076 -3.01333 D58 0.08179 -0.00001 -0.00000 -0.00014 -0.00015 0.08164 D59 -3.13977 -0.00002 0.00001 -0.00049 -0.00048 -3.14025 D60 -0.06793 0.00002 -0.00001 0.00069 0.00067 -0.06725 D61 0.07303 0.00002 0.00006 0.00134 0.00139 0.07442 D62 -3.13831 0.00006 0.00003 0.00251 0.00254 -3.13577 D63 -3.11070 0.00003 -0.00004 0.00056 0.00052 -3.11018 D64 0.10674 0.00001 -0.00002 0.00024 0.00022 0.10696 D65 0.10151 -0.00001 -0.00002 -0.00064 -0.00066 0.10085 D66 -2.96424 -0.00002 0.00001 -0.00096 -0.00096 -2.96520 D67 -0.04338 -0.00000 0.00003 0.00022 0.00025 -0.04313 D68 3.01872 0.00001 0.00001 0.00056 0.00057 3.01929 D69 3.04546 0.00001 0.00005 0.00069 0.00074 3.04620 D70 -0.04772 0.00001 -0.00003 0.00016 0.00014 -0.04758 D71 0.08221 -0.00000 0.00002 0.00014 0.00015 0.08236 D72 -3.11450 -0.00002 0.00007 -0.00019 -0.00012 -3.11462 D73 -3.07448 -0.00002 -0.00002 -0.00088 -0.00091 -3.07538 D74 0.01200 -0.00003 0.00003 -0.00121 -0.00118 0.01082 D75 0.00869 0.00002 -0.00010 0.00052 0.00042 0.00910 D76 3.13759 0.00002 -0.00006 0.00048 0.00042 3.13801 D77 -3.12102 0.00000 -0.00002 -0.00005 -0.00007 -3.12109 D78 0.00788 -0.00000 0.00003 -0.00009 -0.00006 0.00782 D79 -3.05070 -0.00001 0.00002 -0.00090 -0.00088 -3.05158 D80 0.08997 -0.00001 0.00001 -0.00080 -0.00079 0.08918 D81 0.10420 -0.00001 -0.00003 -0.00086 -0.00089 0.10331 D82 -3.03832 -0.00000 -0.00004 -0.00076 -0.00080 -3.03912 D83 -3.13848 0.00000 -0.00000 0.00005 0.00005 -3.13843 D84 0.01143 0.00000 0.00000 0.00006 0.00006 0.01149 D85 0.00404 -0.00000 0.00000 -0.00005 -0.00005 0.00399 D86 -3.12924 -0.00000 0.00001 -0.00004 -0.00004 -3.12927 D87 3.13881 -0.00000 0.00000 -0.00008 -0.00007 3.13874 D88 -0.00185 -0.00000 0.00000 -0.00014 -0.00014 -0.00199 D89 -0.00368 0.00000 -0.00000 0.00003 0.00002 -0.00366 D90 3.13884 -0.00000 -0.00000 -0.00004 -0.00004 3.13880 D91 -0.00152 0.00000 -0.00000 0.00003 0.00003 -0.00149 D92 -3.14015 0.00000 0.00000 0.00003 0.00003 -3.14012 D93 3.13191 0.00000 -0.00000 0.00002 0.00002 3.13194 D94 -0.00672 0.00000 -0.00000 0.00002 0.00002 -0.00670 D95 -0.00140 0.00000 -0.00000 0.00001 0.00001 -0.00139 D96 -3.14147 -0.00000 -0.00000 -0.00001 -0.00001 -3.14148 D97 3.13725 0.00000 -0.00000 0.00001 0.00001 3.13726 D98 -0.00282 -0.00000 -0.00000 -0.00001 -0.00001 -0.00283 D99 0.00175 -0.00000 0.00000 -0.00003 -0.00003 0.00172 D100 -3.14066 -0.00000 0.00000 -0.00001 -0.00001 -3.14067 D101 -3.14137 -0.00000 -0.00000 -0.00001 -0.00001 -3.14138 D102 -0.00060 0.00000 -0.00000 0.00001 0.00001 -0.00059 D103 0.00082 0.00000 0.00000 0.00001 0.00002 0.00084 D104 3.14147 0.00000 0.00000 0.00008 0.00008 3.14155 D105 -3.13995 -0.00000 0.00000 -0.00001 -0.00000 -3.13995 D106 0.00070 0.00000 0.00000 0.00006 0.00006 0.00076 Item Value Threshold Converged? Maximum Force 0.000376 0.000002 NO RMS Force 0.000081 0.000001 NO Maximum Displacement 0.020169 0.000006 NO RMS Displacement 0.003171 0.000004 NO Predicted change in Energy=-4.180880D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189353 5.343966 7.725017 2 9 0 -0.327060 7.420224 1.473508 3 9 0 2.981492 10.160472 4.815424 4 8 0 2.736496 5.924938 5.046426 5 1 0 1.786706 5.749999 5.020252 6 7 0 5.124895 6.099736 1.595633 7 7 0 4.905178 8.154681 2.516193 8 7 0 4.747181 7.194553 3.452204 9 7 0 1.893008 7.712989 8.753118 10 7 0 -0.118522 9.166202 15.938475 11 6 0 5.128716 7.447450 1.424763 12 6 0 4.876307 5.979155 2.884178 13 6 0 4.431604 7.536730 4.813766 14 6 0 2.937552 7.315500 5.144481 15 6 0 2.030201 8.101405 4.134625 16 6 0 1.213507 7.401346 3.241636 17 6 0 0.452083 8.107184 2.321796 18 6 0 0.420010 9.505208 2.317181 19 6 0 1.264986 10.160752 3.179166 20 6 0 2.074687 9.493167 4.050136 21 6 0 2.587507 7.835045 6.479053 22 6 0 2.216819 7.112534 7.602279 23 6 0 1.741667 5.491808 9.352084 24 6 0 1.635853 6.830878 9.732611 25 6 0 1.262547 7.311326 11.072074 26 6 0 1.089878 6.431677 12.148396 27 6 0 0.734466 6.906908 13.400212 28 6 0 0.546819 8.281296 13.595174 29 6 0 0.720437 9.169816 12.525994 30 6 0 1.075457 8.684480 11.278290 31 6 0 0.180070 8.775309 14.886014 32 1 0 5.308303 7.923015 0.470230 33 1 0 4.780699 5.060157 3.444126 34 1 0 1.204755 6.318929 3.195056 35 1 0 -0.312662 10.014044 1.692943 36 1 0 2.603802 8.911954 6.610341 37 1 0 1.566843 4.610548 9.953822 38 1 0 1.239462 5.364697 12.019891 39 1 0 0.603329 6.221748 14.230666 40 1 0 0.575252 10.233617 12.680292 41 1 0 1.212469 9.362931 10.443640 42 1 0 4.692564 8.583629 4.956879 43 1 0 5.020289 6.913996 5.492953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.051563 0.000000 3 F 5.682601 5.442782 0.000000 4 O 2.794950 4.938319 4.248898 0.000000 5 H 2.764551 4.453880 4.574029 0.966121 0.000000 6 N 6.837979 5.610919 5.608102 4.200355 4.795190 7 N 6.512117 5.385437 3.606969 4.009616 4.666656 8 N 5.312635 5.451062 3.711159 2.862922 3.648277 9 N 2.599439 7.616241 4.762395 4.200972 4.218876 10 N 9.348619 14.571452 11.589691 11.717238 11.597756 11 C 7.263449 5.456061 4.844341 4.599696 5.194027 12 C 5.572873 5.580474 4.980306 3.042540 3.763105 13 C 4.279169 5.815133 2.997808 2.350616 3.198521 14 C 3.332554 4.913725 2.864276 1.408439 1.946965 15 C 4.529869 3.619700 2.368164 2.463177 2.524428 16 C 5.028499 2.345203 3.635293 2.785058 2.493789 17 C 6.312550 1.341107 4.102692 4.171852 3.823508 18 C 7.049199 2.370032 3.637551 5.062926 4.824526 19 C 6.687350 3.599218 2.371441 4.857379 4.807966 20 C 5.543804 4.087113 1.361344 3.763355 3.877547 21 C 2.813615 5.807086 2.886260 2.392306 2.667733 22 C 1.773034 6.642878 4.200145 2.865804 2.950993 23 C 1.693997 8.370804 6.626830 4.440267 4.339753 24 C 2.558848 8.509591 6.088980 4.898211 4.837084 25 C 3.991524 9.729911 7.086471 6.356338 6.271924 26 C 4.685962 10.813795 8.441244 7.307949 7.194490 27 C 6.063607 11.984849 9.451635 8.646279 8.524634 28 C 6.766430 12.183591 9.302846 9.133904 9.026299 29 C 6.312228 11.239028 8.096089 8.398670 8.316744 30 C 5.002554 9.984945 6.897838 7.015002 6.948387 31 C 8.190922 13.490320 10.544355 10.558286 10.443516 32 H 8.307303 5.746014 5.413037 5.616767 6.150313 33 H 5.012150 5.961749 5.579500 2.737513 3.453122 34 H 4.737144 2.554023 4.532090 2.434960 1.998422 35 H 8.028426 2.603126 4.541231 6.104425 5.801760 36 H 3.760959 6.099366 2.218823 3.374271 3.632353 37 H 2.427548 9.132189 7.694545 5.213276 5.068214 38 H 4.398712 10.858424 8.828277 7.154313 7.031563 39 H 6.753476 12.847064 10.479313 9.433386 9.298100 40 H 7.146241 11.589709 8.225053 9.028377 8.958050 41 H 4.949474 9.306316 5.953346 6.578174 6.541877 42 H 4.942071 6.219647 2.331139 3.301948 4.059247 43 H 3.932086 6.708676 3.892987 2.528504 3.469063 6 7 8 9 10 6 N 0.000000 7 N 2.262411 0.000000 8 N 2.188184 1.350157 0.000000 9 N 8.017311 6.940281 6.042745 0.000000 10 N 15.576064 14.367269 13.545089 7.601805 0.000000 11 C 1.358507 1.319607 2.078470 8.015304 15.528537 12 C 1.317834 2.206617 1.347784 6.808136 14.335978 13 C 3.591933 2.425897 1.438932 4.689780 12.129221 14 C 4.342450 3.388757 2.480562 3.777742 11.369917 15 C 4.475521 3.299645 2.944496 4.636827 12.044986 16 C 4.438747 3.836954 3.545977 5.561949 12.887931 17 C 5.137347 4.457590 4.534157 6.602542 13.669714 18 C 5.852675 4.688311 5.035057 6.841276 13.636151 19 C 5.822227 4.208902 4.582419 6.120041 12.872576 20 C 5.181093 3.486575 3.575384 5.031906 12.093374 21 C 5.770393 4.601959 3.773094 2.380882 9.928507 22 C 6.749998 5.846505 4.861336 1.337845 8.897390 23 C 8.484005 7.989249 6.836742 2.305496 7.768013 24 C 8.883603 8.032287 7.018272 1.343003 6.858886 25 C 10.304786 9.337189 8.379662 2.436467 5.387929 26 C 11.302759 10.502599 9.464756 3.716812 4.827273 27 C 12.620440 11.722357 10.730680 4.856693 3.503538 28 C 13.027163 11.906097 11.031949 5.057737 2.591679 29 C 12.177744 10.896728 10.121759 4.210921 3.514100 30 C 10.808918 9.577149 8.772061 2.826425 4.834767 31 C 14.430669 13.256104 12.413271 6.455625 1.161736 32 H 2.150469 2.098129 3.120526 8.961840 16.439664 33 H 2.148517 3.233053 2.134675 6.600127 14.034626 34 H 4.239540 4.186164 3.658090 5.771408 13.124511 35 H 6.700620 5.600074 6.053638 7.746348 14.272061 36 H 6.277880 4.757293 4.185375 2.556216 9.720586 37 H 9.205256 8.889526 7.685224 3.342636 7.707822 38 H 11.149082 10.561333 9.437040 4.075954 5.625910 39 H 13.420265 12.628183 11.588491 5.821564 3.479583 40 H 12.675089 11.241848 10.573481 4.848993 3.498065 41 H 10.209934 8.828385 8.128729 2.458313 5.657160 42 H 4.201740 2.487197 2.048552 4.796557 12.003391 43 H 3.982846 3.227018 2.077970 4.587696 11.857013 11 12 13 14 15 11 C 0.000000 12 C 2.085543 0.000000 13 C 3.461108 2.519347 0.000000 14 C 4.319133 3.263979 1.546127 0.000000 15 C 4.167949 3.764025 2.558677 1.568674 0.000000 16 C 4.316481 3.945442 3.584142 2.569148 1.398035 17 C 4.807370 4.941512 4.729897 3.843419 2.403506 18 C 5.215619 5.710790 5.118665 4.373381 2.804725 19 C 5.036700 5.533029 4.425481 3.841276 2.395698 20 C 4.517149 4.642932 3.156871 2.585413 1.395034 21 C 5.670434 4.648232 2.502573 1.474294 2.424434 22 C 6.837618 5.533345 3.586227 2.569324 3.610722 23 C 8.839629 7.203977 5.658074 4.739190 5.840815 24 C 9.033304 7.624107 5.701710 4.793769 5.753886 25 C 10.394055 9.048513 7.018558 6.159709 7.024366 26 C 11.503925 10.018361 8.135421 7.297251 8.239704 27 C 12.767654 11.340307 9.369769 8.554393 9.431694 28 C 13.031039 11.780058 9.631151 8.835303 9.577827 29 C 12.068007 10.973431 8.713105 7.927220 8.559910 30 C 10.726189 9.603456 7.373678 6.554778 7.230730 31 C 14.403387 13.187766 11.002718 10.228989 10.930210 32 H 1.081456 3.129275 4.447934 5.276188 4.919915 33 H 3.146126 1.080389 2.851525 3.372680 4.158271 34 H 4.450276 3.700322 3.809963 2.792131 2.177469 35 H 6.022285 6.680178 6.195538 5.455194 3.887031 36 H 5.950645 5.258315 2.908571 2.192898 2.667429 37 H 9.668495 7.924992 6.571878 5.685540 6.801752 38 H 11.476972 9.852180 8.175313 7.345775 8.384047 39 H 13.637178 12.126829 10.250019 9.444769 10.368178 40 H 12.457274 11.513616 9.166618 8.419282 8.927016 41 H 10.017294 9.056440 6.737457 5.937084 6.485661 42 H 3.735904 3.333638 1.088384 2.173342 2.827864 43 H 4.104448 2.774953 1.093454 2.149520 3.492223 16 17 18 19 20 16 C 0.000000 17 C 1.387112 0.000000 18 C 2.431149 1.398399 0.000000 19 C 2.760593 2.369185 1.373587 0.000000 20 C 2.402295 2.746080 2.396087 1.363773 0.000000 21 C 3.543563 4.681547 4.980830 4.248203 2.985295 22 C 4.483889 5.655716 6.073358 5.455415 4.278474 23 C 6.423618 7.611056 8.206340 7.754430 6.650746 24 C 6.529669 7.612520 7.976147 7.360249 6.290539 25 C 7.831109 8.823696 9.064830 8.391498 7.397811 26 C 8.960241 9.988803 10.322214 9.715130 8.713460 27 C 10.181878 11.146826 11.387872 10.739588 9.793306 28 C 10.412231 11.275121 11.344918 10.608551 9.742215 29 C 9.464138 10.262888 10.218738 9.414972 8.589454 30 C 8.139613 8.996702 9.022454 8.234750 7.341569 31 C 11.770612 12.584910 12.592295 11.838361 11.023663 32 H 4.971940 5.200489 5.459850 5.356698 5.073202 33 H 4.271654 5.411185 6.328040 6.200525 5.228893 34 H 1.083454 2.127664 3.396890 3.842328 3.400548 35 H 3.399093 2.148582 1.088759 2.172408 3.395160 36 H 3.945001 4.865097 4.853053 3.889073 2.678137 37 H 7.277833 8.468588 9.142823 8.763096 7.677980 38 H 9.011458 10.109117 10.581017 10.057893 9.014369 39 H 11.068991 12.058149 12.359039 11.751137 10.793992 40 H 9.875088 10.575222 10.389839 9.526408 8.790686 41 H 7.464361 8.253450 8.166246 7.308342 6.452695 42 H 4.055082 5.015211 5.106078 4.170836 2.915942 43 H 4.449442 5.687569 6.161369 5.476983 4.172579 21 22 23 24 25 21 C 0.000000 22 C 1.386026 0.000000 23 C 3.802698 2.431941 0.000000 24 C 3.535483 2.226020 1.396104 0.000000 25 C 4.808913 3.604113 2.549229 1.471172 0.000000 26 C 6.029410 4.732942 3.021183 2.508678 1.400738 27 C 7.224794 5.987961 4.405032 3.777509 2.421291 28 C 7.416382 6.330063 5.216581 4.267212 2.796273 29 C 6.467848 5.542070 4.964308 3.756541 2.421105 30 C 5.102990 4.157737 3.787777 2.477702 1.401099 31 C 8.795274 7.743769 6.621506 5.697164 4.226244 32 H 6.596698 7.815387 9.875170 10.023540 11.364040 33 H 4.660566 5.298676 6.657778 7.250555 8.696593 34 H 3.872370 4.591046 6.235495 6.571725 7.939497 35 H 6.005486 7.052467 9.128709 8.863720 9.887066 36 H 1.085005 2.090840 4.467419 3.875097 4.926260 37 H 4.849036 3.494589 1.081328 2.232389 2.938925 38 H 6.214558 4.850304 2.717639 2.745625 2.165237 39 H 8.162549 6.879852 5.062528 4.655066 3.405651 40 H 6.946775 6.182403 5.909504 4.625184 3.405660 41 H 4.465771 3.761161 4.056740 2.663852 2.146280 42 H 2.703453 3.910444 6.130659 5.934916 7.125965 43 H 2.781934 3.513989 5.259741 5.425497 6.738330 26 27 28 29 30 26 C 0.000000 27 C 1.385354 0.000000 28 C 2.410222 1.400773 0.000000 29 C 2.788632 2.425944 1.400984 0.000000 30 C 2.415039 2.789012 2.410387 1.385047 0.000000 31 C 3.716841 2.450690 1.429972 2.453024 3.718285 32 H 12.505949 13.752705 13.966540 12.959339 11.632324 33 H 9.553405 10.904409 11.460596 10.763612 9.393543 34 H 8.954787 10.232894 10.604067 9.768753 8.423255 35 H 11.140780 12.157752 12.058368 10.914899 9.776169 36 H 6.254102 7.322362 7.308680 6.213575 4.917045 37 H 2.891394 4.224184 5.270131 5.302772 4.311913 38 H 1.085051 2.130428 3.386417 3.873558 3.405558 39 H 2.148639 1.084572 2.156104 3.407452 3.873562 40 H 3.873306 3.407436 2.156240 1.084693 2.148404 41 H 3.393150 3.873223 3.397822 2.148392 1.084301 42 H 8.326353 9.474587 9.586383 8.568133 7.283808 43 H 7.744397 8.994058 9.355610 8.546410 7.222634 31 32 33 34 35 31 C 0.000000 32 H 15.324490 0.000000 33 H 12.879632 4.161536 0.000000 34 H 11.990091 5.180431 3.799200 0.000000 35 H 13.260255 6.120676 7.317785 4.267642 0.000000 36 H 8.624379 6.781835 5.440601 4.510575 5.822471 37 H 6.602642 10.719584 7.273730 6.980730 10.048504 38 H 4.579218 12.509801 9.283148 8.876344 11.431158 39 H 2.670075 14.641745 11.625367 11.052414 13.130692 40 H 2.673582 13.297603 11.391103 10.280601 11.025354 41 H 4.598460 10.877413 8.957640 7.861805 8.906440 42 H 10.908119 4.576633 3.835498 4.516381 6.144237 43 H 10.729483 5.131161 2.773412 4.493633 7.245050 36 37 38 39 40 36 H 0.000000 37 H 5.545831 0.000000 38 H 6.611179 2.223637 0.000000 39 H 8.325171 4.670730 2.454939 0.000000 40 H 6.534992 6.327384 4.958193 4.301109 0.000000 41 H 4.102849 4.790683 4.297809 4.957787 2.483294 42 H 2.684149 7.108089 8.495385 10.406894 8.906504 43 H 3.328633 6.093563 7.700383 9.815110 9.079432 41 42 43 41 H 0.000000 42 H 6.543922 0.000000 43 H 6.708657 1.783943 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3181001 0.0584047 0.0553251 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.2788949747 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.001685 -0.000765 0.000241 Rot= 1.000000 -0.000005 -0.000011 -0.000065 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37128972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2354 1842. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2357 1527. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606243 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000023998 -0.000066819 -0.000043941 2 9 0.000049264 0.000040527 0.000070511 3 9 -0.000030867 0.000076008 -0.000055535 4 8 -0.000061033 -0.000172901 0.000050454 5 1 0.000049665 0.000016989 -0.000059868 6 7 -0.000118396 -0.000129732 0.000045010 7 7 -0.000122385 0.000163246 -0.000007026 8 7 0.000026169 -0.000009134 -0.000036846 9 7 0.000003006 0.000004124 -0.000084731 10 7 0.000015519 0.000305067 -0.000098855 11 6 0.000118018 -0.000054836 0.000244667 12 6 0.000056929 -0.000028971 -0.000189737 13 6 0.000029199 0.000007364 -0.000053535 14 6 0.000138189 0.000240243 -0.000118560 15 6 -0.000054300 -0.000176357 0.000026845 16 6 0.000013591 0.000038055 0.000044728 17 6 -0.000044838 -0.000146085 -0.000084254 18 6 0.000038185 0.000140549 0.000024635 19 6 0.000008507 -0.000078643 -0.000008812 20 6 -0.000053823 0.000166712 0.000005552 21 6 -0.000048390 0.000018927 0.000076992 22 6 -0.000041865 0.000079510 0.000049387 23 6 -0.000018972 0.000026502 0.000072277 24 6 0.000022047 -0.000076598 -0.000019832 25 6 0.000010608 -0.000017848 -0.000004539 26 6 -0.000022858 0.000021028 0.000058673 27 6 0.000004381 -0.000076949 0.000029827 28 6 0.000000284 0.000408260 -0.000089815 29 6 0.000034420 -0.000065569 -0.000096154 30 6 -0.000016686 0.000101483 0.000025933 31 6 -0.000020520 -0.000671779 0.000191179 32 1 -0.000014027 -0.000009191 0.000036724 33 1 0.000007455 0.000007183 -0.000022422 34 1 0.000003309 -0.000020378 -0.000018622 35 1 -0.000004625 -0.000001152 0.000012298 36 1 0.000022850 -0.000037903 0.000017729 37 1 -0.000000254 0.000018229 0.000000321 38 1 -0.000007247 0.000012044 0.000013285 39 1 0.000002663 0.000002388 -0.000005393 40 1 0.000003875 0.000000235 -0.000010428 41 1 -0.000001585 -0.000012125 0.000009850 42 1 0.000003856 -0.000046181 0.000020643 43 1 -0.000003316 0.000004479 -0.000018619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000671779 RMS 0.000101802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000703934 RMS 0.000067873 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= 5.91D-07 DEPred=-4.18D-06 R=-1.41D-01 Trust test=-1.41D-01 RLast= 1.54D-02 DXMaxT set to 8.48D-02 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00808 0.01029 0.01148 0.01194 Eigenvalues --- 0.01339 0.01443 0.01563 0.01668 0.01693 Eigenvalues --- 0.01726 0.01795 0.01833 0.01987 0.02045 Eigenvalues --- 0.02078 0.02078 0.02107 0.02139 0.02143 Eigenvalues --- 0.02148 0.02181 0.02182 0.02202 0.02212 Eigenvalues --- 0.02215 0.02221 0.02256 0.02274 0.02290 Eigenvalues --- 0.02326 0.02456 0.02472 0.02522 0.02532 Eigenvalues --- 0.03231 0.04224 0.04738 0.05514 0.06964 Eigenvalues --- 0.07205 0.08183 0.09441 0.12358 0.12950 Eigenvalues --- 0.15641 0.15966 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16015 0.16027 Eigenvalues --- 0.16366 0.17125 0.19966 0.21963 0.22257 Eigenvalues --- 0.22890 0.23049 0.23449 0.23619 0.23694 Eigenvalues --- 0.23740 0.23904 0.24669 0.24916 0.24951 Eigenvalues --- 0.24977 0.24990 0.24999 0.25398 0.25637 Eigenvalues --- 0.26696 0.27801 0.28268 0.29468 0.33995 Eigenvalues --- 0.34323 0.34621 0.34938 0.35071 0.35264 Eigenvalues --- 0.35342 0.35374 0.35440 0.35488 0.35598 Eigenvalues --- 0.35688 0.35797 0.35847 0.35875 0.36188 Eigenvalues --- 0.39890 0.41033 0.41707 0.42436 0.42905 Eigenvalues --- 0.43661 0.44125 0.44436 0.45519 0.45597 Eigenvalues --- 0.46412 0.46719 0.46737 0.46782 0.48206 Eigenvalues --- 0.48769 0.49967 0.51584 0.51769 0.52337 Eigenvalues --- 0.53021 0.54087 0.54577 0.56135 0.57459 Eigenvalues --- 0.59763 0.63628 1.26716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-8.84106469D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.58743 0.56093 -0.14836 Iteration 1 RMS(Cart)= 0.00171269 RMS(Int)= 0.00000780 Iteration 2 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35055 0.00006 -0.00002 0.00013 0.00010 3.35065 R2 3.20119 0.00005 -0.00005 0.00016 0.00010 3.20129 R3 2.53433 -0.00009 0.00008 -0.00018 -0.00010 2.53423 R4 2.57257 -0.00001 -0.00007 0.00021 0.00014 2.57271 R5 1.82570 -0.00005 -0.00012 0.00031 0.00020 1.82590 R6 2.66156 0.00016 -0.00014 0.00030 0.00016 2.66172 R7 2.56721 0.00004 0.00002 -0.00004 -0.00003 2.56718 R8 2.49034 -0.00020 -0.00008 0.00000 -0.00008 2.49027 R9 2.55143 -0.00007 -0.00019 0.00025 0.00006 2.55149 R10 2.49370 -0.00004 0.00001 -0.00004 -0.00002 2.49367 R11 2.54694 0.00010 0.00002 0.00005 0.00007 2.54701 R12 2.71919 -0.00006 0.00004 -0.00014 -0.00009 2.71909 R13 2.52816 -0.00006 0.00006 -0.00008 -0.00002 2.52814 R14 2.53791 0.00003 0.00009 -0.00017 -0.00009 2.53782 R15 2.19536 0.00001 0.00001 -0.00002 -0.00001 2.19535 R16 2.04366 -0.00004 -0.00005 0.00008 0.00002 2.04368 R17 2.04164 -0.00002 -0.00003 0.00006 0.00003 2.04167 R18 2.92176 -0.00003 0.00004 -0.00011 -0.00007 2.92168 R19 2.05675 -0.00004 -0.00002 0.00002 0.00001 2.05676 R20 2.06633 -0.00002 -0.00002 0.00006 0.00004 2.06637 R21 2.96436 0.00005 0.00008 -0.00031 -0.00023 2.96414 R22 2.78601 0.00008 0.00003 0.00015 0.00018 2.78619 R23 2.64190 -0.00002 -0.00001 0.00005 0.00003 2.64194 R24 2.63623 0.00022 -0.00010 0.00019 0.00009 2.63632 R25 2.62126 -0.00001 -0.00002 0.00003 0.00001 2.62128 R26 2.04743 0.00002 -0.00004 0.00011 0.00006 2.04749 R27 2.64259 0.00008 -0.00003 0.00003 0.00000 2.64259 R28 2.59570 -0.00007 0.00008 -0.00012 -0.00004 2.59566 R29 2.05746 -0.00000 -0.00002 0.00005 0.00003 2.05749 R30 2.57716 -0.00005 0.00003 -0.00005 -0.00002 2.57714 R31 2.61921 0.00000 0.00018 -0.00027 -0.00009 2.61912 R32 2.05036 -0.00004 0.00001 -0.00003 -0.00002 2.05034 R33 2.63825 -0.00005 -0.00001 0.00001 -0.00000 2.63825 R34 2.04341 -0.00001 -0.00001 0.00002 0.00002 2.04343 R35 2.78011 0.00002 0.00002 -0.00002 -0.00000 2.78011 R36 2.64701 0.00003 0.00002 -0.00003 -0.00001 2.64700 R37 2.64769 0.00004 -0.00006 0.00009 0.00004 2.64773 R38 2.61794 -0.00006 0.00007 -0.00012 -0.00006 2.61788 R39 2.05045 -0.00001 -0.00003 0.00007 0.00004 2.05049 R40 2.64708 0.00001 -0.00004 0.00005 0.00001 2.64709 R41 2.04954 -0.00001 -0.00002 0.00006 0.00003 2.04958 R42 2.64748 0.00004 -0.00000 0.00002 0.00002 2.64750 R43 2.70226 -0.00004 0.00002 -0.00004 -0.00002 2.70224 R44 2.61736 -0.00005 0.00006 -0.00010 -0.00004 2.61732 R45 2.04977 -0.00000 -0.00003 0.00007 0.00004 2.04981 R46 2.04903 -0.00002 -0.00000 0.00001 0.00001 2.04904 A1 1.55432 -0.00002 0.00017 -0.00025 -0.00008 1.55425 A2 1.89758 -0.00001 0.00012 -0.00034 -0.00022 1.89736 A3 1.78676 -0.00010 -0.00046 0.00059 0.00013 1.78689 A4 1.78451 -0.00017 -0.00048 0.00056 0.00008 1.78459 A5 1.91547 0.00008 0.00023 -0.00029 -0.00006 1.91540 A6 2.10894 -0.00010 -0.00011 0.00005 -0.00006 2.10888 A7 2.25783 0.00002 -0.00014 0.00026 0.00012 2.25795 A8 1.95944 0.00000 0.00020 -0.00024 -0.00004 1.95940 A9 2.01216 0.00017 0.00057 -0.00068 -0.00010 2.01206 A10 2.15045 -0.00008 -0.00028 0.00034 0.00006 2.15051 A11 2.12054 -0.00009 -0.00029 0.00033 0.00005 2.12059 A12 1.92585 0.00002 0.00013 -0.00018 -0.00004 1.92581 A13 2.21591 -0.00002 -0.00008 0.00004 -0.00004 2.21587 A14 2.14142 0.00001 -0.00005 0.00014 0.00009 2.14151 A15 1.96092 -0.00007 0.00008 -0.00018 -0.00010 1.96082 A16 1.87609 0.00003 -0.00006 0.00013 0.00007 1.87616 A17 1.91160 0.00001 -0.00003 0.00001 -0.00002 1.91158 A18 1.91899 0.00003 -0.00003 0.00009 0.00005 1.91904 A19 1.88167 0.00001 0.00005 -0.00010 -0.00005 1.88162 A20 1.91457 -0.00002 -0.00001 0.00006 0.00005 1.91462 A21 1.83830 -0.00007 -0.00005 -0.00003 -0.00008 1.83821 A22 1.94685 -0.00004 -0.00025 0.00018 -0.00007 1.94678 A23 1.95741 0.00000 0.00072 -0.00104 -0.00033 1.95709 A24 1.92789 0.00010 -0.00022 0.00053 0.00031 1.92820 A25 1.95265 0.00004 -0.00023 0.00051 0.00028 1.95293 A26 1.84301 -0.00003 0.00001 -0.00011 -0.00011 1.84290 A27 2.09235 -0.00015 -0.00006 0.00007 0.00001 2.09236 A28 2.11808 0.00021 -0.00002 0.00012 0.00010 2.11818 A29 2.07090 -0.00006 0.00009 -0.00021 -0.00011 2.07078 A30 2.08224 0.00004 0.00001 -0.00003 -0.00001 2.08223 A31 2.13228 -0.00001 -0.00012 0.00029 0.00017 2.13245 A32 2.06624 -0.00003 0.00014 -0.00034 -0.00019 2.06605 A33 2.06884 -0.00001 -0.00001 0.00002 0.00001 2.06885 A34 2.09057 0.00001 0.00003 -0.00007 -0.00004 2.09053 A35 2.12175 -0.00001 -0.00006 0.00009 0.00004 2.12178 A36 2.04985 -0.00001 -0.00001 0.00008 0.00008 2.04993 A37 2.07665 0.00001 -0.00003 -0.00001 -0.00003 2.07662 A38 2.15403 0.00000 0.00001 -0.00006 -0.00005 2.15398 A39 2.13222 0.00006 0.00005 -0.00020 -0.00015 2.13207 A40 2.06715 0.00014 0.00003 -0.00008 -0.00005 2.06710 A41 2.11128 -0.00011 0.00010 -0.00024 -0.00014 2.11114 A42 2.10379 -0.00003 -0.00011 0.00030 0.00018 2.10397 A43 2.23114 -0.00000 0.00068 -0.00092 -0.00024 2.23090 A44 2.04400 0.00002 -0.00035 0.00045 0.00010 2.04410 A45 2.00794 -0.00002 -0.00033 0.00047 0.00014 2.00808 A46 1.96535 0.00000 -0.00024 0.00030 0.00006 1.96541 A47 2.18978 0.00001 0.00040 -0.00050 -0.00010 2.18969 A48 2.12690 -0.00002 -0.00014 0.00017 0.00003 2.12693 A49 1.94500 -0.00001 -0.00003 0.00003 -0.00000 1.94500 A50 2.10145 0.00001 -0.00003 0.00012 0.00009 2.10154 A51 2.23668 -0.00001 0.00005 -0.00014 -0.00009 2.23659 A52 2.00059 0.00002 -0.00010 0.00016 0.00006 2.00065 A53 2.09223 0.00000 0.00006 -0.00010 -0.00004 2.09219 A54 2.19030 -0.00002 0.00004 -0.00006 -0.00003 2.19027 A55 2.12445 -0.00001 0.00000 0.00004 0.00004 2.12449 A56 2.08054 0.00001 -0.00000 -0.00001 -0.00001 2.08053 A57 2.07820 -0.00000 -0.00000 -0.00003 -0.00003 2.07817 A58 2.10660 0.00003 0.00001 0.00003 0.00005 2.10664 A59 2.10544 0.00000 0.00000 -0.00002 -0.00002 2.10542 A60 2.07112 -0.00003 -0.00002 -0.00001 -0.00002 2.07110 A61 2.09060 -0.00002 -0.00003 0.00005 0.00002 2.09062 A62 2.10157 0.00001 0.00003 -0.00001 0.00002 2.10159 A63 2.09101 0.00001 0.00001 -0.00005 -0.00004 2.09097 A64 2.09376 0.00000 0.00003 -0.00011 -0.00008 2.09368 A65 2.09319 -0.00016 -0.00009 -0.00004 -0.00013 2.09307 A66 2.09624 0.00015 0.00005 0.00015 0.00020 2.09644 A67 2.09096 0.00002 -0.00001 0.00009 0.00008 2.09104 A68 2.09076 0.00000 0.00002 -0.00007 -0.00006 2.09070 A69 2.10147 -0.00002 -0.00000 -0.00002 -0.00002 2.10145 A70 2.10626 -0.00003 0.00000 -0.00004 -0.00004 2.10622 A71 2.07494 0.00001 0.00000 -0.00003 -0.00003 2.07491 A72 2.10199 0.00002 -0.00001 0.00007 0.00006 2.10206 A73 3.13204 0.00070 0.00510 0.00562 0.01072 3.14276 A74 3.14078 0.00004 0.00046 0.00002 0.00048 3.14126 D1 -0.00422 0.00000 -0.00112 0.00143 0.00031 -0.00390 D2 3.08642 -0.00001 -0.00067 0.00081 0.00013 3.08656 D3 -0.00261 -0.00000 0.00107 -0.00136 -0.00028 -0.00289 D4 3.12859 -0.00000 0.00038 -0.00049 -0.00011 3.12848 D5 -2.89271 0.00002 0.00012 0.00121 0.00132 -2.89138 D6 -0.80075 0.00007 -0.00031 0.00192 0.00161 -0.79914 D7 1.26256 0.00001 0.00001 0.00120 0.00122 1.26377 D8 0.00389 -0.00007 -0.00107 0.00063 -0.00044 0.00346 D9 3.13737 0.00001 0.00021 -0.00022 -0.00002 3.13736 D10 -0.00638 0.00004 0.00049 -0.00023 0.00026 -0.00612 D11 3.13415 0.00002 0.00042 -0.00039 0.00003 3.13418 D12 -0.00421 -0.00004 -0.00077 0.00054 -0.00023 -0.00444 D13 -3.10317 -0.00003 -0.00053 0.00030 -0.00023 -3.10340 D14 0.00016 0.00007 0.00116 -0.00074 0.00042 0.00058 D15 -3.13347 -0.00000 -0.00009 0.00010 0.00001 -3.13346 D16 0.00706 0.00000 0.00018 -0.00020 -0.00002 0.00703 D17 -3.13353 0.00002 0.00025 -0.00005 0.00020 -3.13333 D18 3.10129 -0.00001 -0.00009 0.00006 -0.00003 3.10126 D19 -0.03930 0.00000 -0.00002 0.00021 0.00019 -0.03910 D20 1.78421 0.00001 -0.00025 0.00049 0.00024 1.78445 D21 -0.32921 -0.00000 -0.00022 0.00041 0.00019 -0.32903 D22 -2.40833 -0.00001 -0.00017 0.00026 0.00010 -2.40823 D23 -1.30546 0.00002 0.00003 0.00021 0.00024 -1.30522 D24 2.86430 0.00000 0.00006 0.00013 0.00019 2.86448 D25 0.78518 0.00000 0.00012 -0.00002 0.00010 0.78528 D26 0.01013 0.00000 0.00084 -0.00109 -0.00025 0.00988 D27 -3.08260 0.00001 0.00040 -0.00047 -0.00008 -3.08268 D28 -0.01243 -0.00000 -0.00000 0.00004 0.00003 -0.01239 D29 3.14107 -0.00000 -0.00029 0.00038 0.00009 3.14116 D30 1.14322 -0.00002 -0.00130 0.00158 0.00028 1.14350 D31 -0.96123 0.00002 -0.00086 0.00110 0.00024 -0.96099 D32 -3.00896 -0.00004 -0.00059 0.00058 -0.00001 -3.00897 D33 -3.05134 0.00000 -0.00134 0.00168 0.00034 -3.05100 D34 1.12739 0.00003 -0.00090 0.00121 0.00030 1.12769 D35 -0.92034 -0.00002 -0.00063 0.00069 0.00005 -0.92028 D36 -0.96474 0.00001 -0.00134 0.00174 0.00040 -0.96434 D37 -3.06919 0.00004 -0.00090 0.00126 0.00036 -3.06883 D38 1.16626 -0.00001 -0.00063 0.00074 0.00011 1.16637 D39 -0.05538 -0.00000 0.00098 -0.00172 -0.00074 -0.05612 D40 -3.13052 -0.00001 0.00065 -0.00129 -0.00064 -3.13116 D41 1.98288 -0.00005 0.00063 -0.00131 -0.00069 1.98220 D42 -1.09226 -0.00005 0.00030 -0.00088 -0.00059 -1.09285 D43 -2.18607 0.00003 0.00024 -0.00047 -0.00024 -2.18631 D44 1.02197 0.00003 -0.00009 -0.00004 -0.00014 1.02183 D45 0.10168 -0.00000 0.00119 -0.00199 -0.00080 0.10088 D46 -3.02347 -0.00001 0.00102 -0.00162 -0.00060 -3.02407 D47 -1.95955 0.00005 0.00092 -0.00160 -0.00067 -1.96023 D48 1.19848 0.00005 0.00075 -0.00122 -0.00047 1.19801 D49 2.22557 -0.00007 0.00131 -0.00246 -0.00115 2.22442 D50 -0.89958 -0.00007 0.00114 -0.00208 -0.00094 -0.90052 D51 -3.10168 -0.00001 -0.00007 0.00016 0.00009 -3.10159 D52 -0.03604 -0.00001 0.00043 -0.00097 -0.00054 -0.03658 D53 -0.02474 0.00001 0.00024 -0.00024 0.00000 -0.02474 D54 3.04089 0.00000 0.00075 -0.00138 -0.00063 3.04026 D55 0.06261 0.00001 0.00007 -0.00015 -0.00008 0.06254 D56 -3.12560 -0.00001 0.00036 -0.00059 -0.00023 -3.12583 D57 -3.01333 0.00001 -0.00025 0.00027 0.00002 -3.01331 D58 0.08164 -0.00001 0.00004 -0.00017 -0.00014 0.08150 D59 -3.14025 0.00001 0.00028 -0.00028 -0.00000 -3.14025 D60 -0.06725 -0.00000 -0.00035 0.00051 0.00016 -0.06710 D61 0.07442 0.00001 -0.00019 0.00078 0.00059 0.07501 D62 -3.13577 0.00000 -0.00083 0.00158 0.00075 -3.13502 D63 -3.11018 -0.00001 -0.00048 0.00048 0.00000 -3.11018 D64 0.10696 0.00000 -0.00020 0.00023 0.00004 0.10699 D65 0.10085 0.00000 0.00016 -0.00032 -0.00016 0.10069 D66 -2.96520 0.00001 0.00045 -0.00057 -0.00013 -2.96533 D67 -0.04313 -0.00000 0.00013 -0.00011 0.00002 -0.04311 D68 3.01929 -0.00001 -0.00017 0.00015 -0.00001 3.01927 D69 3.04620 -0.00001 0.00006 -0.00009 -0.00003 3.04617 D70 -0.04758 0.00000 -0.00023 0.00036 0.00013 -0.04745 D71 0.08236 0.00001 0.00004 0.00011 0.00015 0.08252 D72 -3.11462 -0.00000 0.00052 -0.00056 -0.00004 -3.11466 D73 -3.07538 0.00001 0.00021 -0.00026 -0.00005 -3.07543 D74 0.01082 0.00001 0.00069 -0.00093 -0.00024 0.01058 D75 0.00910 0.00000 -0.00087 0.00108 0.00021 0.00931 D76 3.13801 0.00000 -0.00056 0.00071 0.00015 3.13817 D77 -3.12109 0.00000 -0.00011 0.00012 0.00002 -3.12107 D78 0.00782 -0.00000 0.00020 -0.00024 -0.00004 0.00778 D79 -3.05158 -0.00001 0.00047 -0.00097 -0.00050 -3.05208 D80 0.08918 -0.00001 0.00039 -0.00083 -0.00044 0.08874 D81 0.10331 -0.00001 0.00015 -0.00059 -0.00044 0.10287 D82 -3.03912 -0.00000 0.00007 -0.00045 -0.00038 -3.03950 D83 -3.13843 0.00000 -0.00003 0.00006 0.00002 -3.13841 D84 0.01149 -0.00000 -0.00003 0.00003 0.00001 0.01150 D85 0.00399 -0.00000 0.00005 -0.00008 -0.00003 0.00396 D86 -3.12927 -0.00000 0.00005 -0.00010 -0.00005 -3.12932 D87 3.13874 -0.00000 0.00004 -0.00006 -0.00003 3.13871 D88 -0.00199 -0.00000 0.00007 -0.00012 -0.00005 -0.00204 D89 -0.00366 0.00000 -0.00004 0.00007 0.00003 -0.00363 D90 3.13880 0.00000 -0.00000 0.00001 0.00001 3.13880 D91 -0.00149 0.00000 -0.00002 0.00004 0.00002 -0.00147 D92 -3.14012 -0.00000 -0.00001 0.00001 0.00000 -3.14012 D93 3.13194 0.00000 -0.00002 0.00006 0.00004 3.13197 D94 -0.00670 0.00000 -0.00002 0.00003 0.00002 -0.00668 D95 -0.00139 -0.00000 -0.00002 0.00001 -0.00001 -0.00140 D96 -3.14148 -0.00000 0.00000 -0.00005 -0.00005 -3.14153 D97 3.13726 0.00000 -0.00002 0.00003 0.00001 3.13727 D98 -0.00283 -0.00000 -0.00000 -0.00002 -0.00003 -0.00285 D99 0.00172 0.00000 0.00003 -0.00002 0.00001 0.00173 D100 -3.14067 -0.00000 0.00001 -0.00002 -0.00001 -3.14068 D101 -3.14138 0.00000 0.00001 0.00004 0.00005 -3.14134 D102 -0.00059 0.00000 -0.00001 0.00004 0.00003 -0.00056 D103 0.00084 -0.00000 0.00000 -0.00002 -0.00002 0.00082 D104 3.14155 -0.00000 -0.00003 0.00004 0.00001 3.14156 D105 -3.13995 -0.00000 0.00002 -0.00002 -0.00000 -3.13996 D106 0.00076 0.00000 -0.00002 0.00004 0.00002 0.00078 Item Value Threshold Converged? Maximum Force 0.000704 0.000002 NO RMS Force 0.000068 0.000001 NO Maximum Displacement 0.017756 0.000006 NO RMS Displacement 0.001713 0.000004 NO Predicted change in Energy=-4.339817D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189265 5.344250 7.724347 2 9 0 -0.326898 7.419009 1.474595 3 9 0 2.980584 10.161160 4.815859 4 8 0 2.737500 5.925371 5.047283 5 1 0 1.787598 5.750595 5.020264 6 7 0 5.123951 6.100096 1.595166 7 7 0 4.905188 8.154987 2.515835 8 7 0 4.747290 7.194879 3.451930 9 7 0 1.893647 7.713052 8.753394 10 7 0 -0.118588 9.175599 15.934646 11 6 0 5.128401 7.447797 1.424326 12 6 0 4.875878 5.979447 2.883763 13 6 0 4.432358 7.537213 4.813549 14 6 0 2.938453 7.316071 5.144809 15 6 0 2.030433 8.101408 4.135300 16 6 0 1.213974 7.400893 3.242423 17 6 0 0.451975 8.106338 2.322747 18 6 0 0.419210 9.504347 2.318039 19 6 0 1.263897 10.160453 3.179845 20 6 0 2.073987 9.493242 4.050726 21 6 0 2.588485 7.835646 6.479494 22 6 0 2.217307 7.112914 7.602359 23 6 0 1.741024 5.491681 9.351355 24 6 0 1.635861 6.830655 9.732401 25 6 0 1.262497 7.310730 11.071980 26 6 0 1.088574 6.430710 12.147790 27 6 0 0.733113 6.905579 13.399696 28 6 0 0.546626 8.280033 13.595348 29 6 0 0.721496 9.168914 12.526659 30 6 0 1.076560 8.683962 11.278841 31 6 0 0.179768 8.773480 14.886362 32 1 0 5.307828 7.923356 0.469745 33 1 0 4.780087 5.060372 3.443588 34 1 0 1.206146 6.318460 3.195279 35 1 0 -0.313820 10.012752 1.693842 36 1 0 2.605117 8.912517 6.610981 37 1 0 1.565579 4.610321 9.952781 38 1 0 1.237205 5.363635 12.018784 39 1 0 0.601006 6.220096 14.229754 40 1 0 0.577206 10.232782 12.681472 41 1 0 1.214537 9.362707 10.444581 42 1 0 4.693476 8.584097 4.956522 43 1 0 5.021222 6.914394 5.492538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.049475 0.000000 3 F 5.682263 5.442691 0.000000 4 O 2.793731 4.938177 4.249066 0.000000 5 H 2.763787 4.452692 4.573629 0.966225 0.000000 6 N 6.837437 5.609441 5.608843 4.200332 4.794236 7 N 6.511918 5.385218 3.608177 4.009775 4.666116 8 N 5.312426 5.450457 3.712193 2.862877 3.647658 9 N 2.599529 7.615655 4.762232 4.200376 4.218857 10 N 9.349569 14.567844 11.584629 11.715627 11.596894 11 C 7.263174 5.455607 4.845405 4.600001 5.193480 12 C 5.572487 5.579155 4.981150 3.042433 3.762244 13 C 4.279403 5.814904 2.998792 2.350577 3.198358 14 C 3.332173 4.913612 2.864353 1.408524 1.946971 15 C 4.528620 3.619672 2.368233 2.463086 2.523579 16 C 5.026789 2.345172 3.635338 2.784927 2.492639 17 C 6.310673 1.341054 4.102654 4.171731 3.822305 18 C 7.047529 2.369960 3.637465 5.062836 4.823397 19 C 6.686150 3.599170 2.371404 4.857442 4.807104 20 C 5.542825 4.086949 1.361419 3.763387 3.876781 21 C 2.813555 5.807070 2.886077 2.392193 2.667998 22 C 1.773088 6.642001 4.199879 2.865184 2.950896 23 C 1.694052 8.368646 6.626558 4.439154 4.339073 24 C 2.558893 8.508228 6.088754 4.897293 4.836713 25 C 3.991564 9.728705 7.086313 6.355457 6.271605 26 C 4.686018 10.811910 8.441160 7.306951 7.193944 27 C 6.063639 11.983124 9.451571 8.645298 8.524132 28 C 6.766515 12.182654 9.302807 9.133114 9.026081 29 C 6.312257 11.238746 8.095954 8.397970 8.316697 30 C 5.002621 9.984641 6.897649 7.014333 6.948382 31 C 8.190981 13.489507 10.544443 10.557519 10.443316 32 H 8.307013 5.745801 5.414105 5.617151 6.149807 33 H 5.011770 5.959984 5.580266 2.737192 3.452145 34 H 4.735828 2.553856 4.532246 2.435053 1.997781 35 H 8.026664 2.603026 4.541158 6.104327 5.800605 36 H 3.760990 6.099978 2.218682 3.374273 3.632695 37 H 2.427665 9.129613 7.694285 5.212165 5.067469 38 H 4.398748 10.855916 8.828236 7.153199 7.030787 39 H 6.753517 12.844939 10.479303 9.432351 9.297480 40 H 7.146297 11.590031 8.224915 9.027818 8.958190 41 H 4.949521 9.306698 5.953063 6.577653 6.542092 42 H 4.942523 6.219759 2.332577 3.301955 4.059178 43 H 3.932722 6.708270 3.894045 2.528202 3.468976 6 7 8 9 10 6 N 0.000000 7 N 2.262315 0.000000 8 N 2.188149 1.350190 0.000000 9 N 8.017277 6.940593 6.042955 0.000000 10 N 15.574455 14.364696 13.543199 7.599902 0.000000 11 C 1.358494 1.319595 2.078555 8.015562 15.526287 12 C 1.317794 2.206628 1.347822 6.808205 14.334770 13 C 3.591880 2.425842 1.438882 4.690240 12.127416 14 C 4.342230 3.388707 2.480407 3.777712 11.367671 15 C 4.475196 3.299963 2.944504 4.636413 12.041460 16 C 4.437730 3.836880 3.545512 5.561493 12.884791 17 C 5.136316 4.457663 4.533823 6.601994 13.665748 18 C 5.852013 4.688699 5.035040 6.840797 13.631189 19 C 5.822175 4.209727 4.582869 6.119706 12.867251 20 C 5.181264 3.487480 3.575973 5.031569 12.088666 21 C 5.770389 4.602139 3.773217 2.380851 9.925907 22 C 6.749871 5.846653 4.861440 1.337835 8.895958 23 C 8.483680 7.989335 6.836793 2.305502 7.769757 24 C 8.883416 8.032508 7.018402 1.342957 6.858914 25 C 10.304682 9.337537 8.379879 2.436402 5.388010 26 C 11.302719 10.503059 9.465102 3.716782 4.830314 27 C 12.620428 11.722870 10.731047 4.856642 3.507756 28 C 13.027217 11.906650 11.032319 5.057711 2.591692 29 C 12.177717 10.897152 10.121983 4.210819 3.510009 30 C 10.808853 9.577500 8.772239 2.826337 4.831832 31 C 14.430795 13.256775 12.413722 6.455632 1.161729 32 H 2.150502 2.098155 3.120626 8.962126 16.437070 33 H 2.148472 3.233113 2.134775 6.600173 14.034195 34 H 4.237599 4.185378 3.657005 5.771498 13.122867 35 H 6.699848 5.600447 6.053604 7.745890 14.266725 36 H 6.277948 4.757562 4.185545 2.556333 9.716919 37 H 9.204954 8.889647 7.685330 3.342618 7.711088 38 H 11.149035 10.561808 9.437433 4.075960 5.630561 39 H 13.420292 12.628764 11.588932 5.821542 3.487043 40 H 12.675100 11.242279 10.573689 4.848902 3.490689 41 H 10.209813 8.828619 8.128775 2.458183 5.652703 42 H 4.201700 2.487149 2.048565 4.797291 12.001044 43 H 3.982856 3.226964 2.077930 4.588329 11.856151 11 12 13 14 15 11 C 0.000000 12 C 2.085612 0.000000 13 C 3.461113 2.519408 0.000000 14 C 4.319168 3.263817 1.546088 0.000000 15 C 4.168212 3.763724 2.558825 1.568555 0.000000 16 C 4.316296 3.944450 3.583994 2.569065 1.398053 17 C 4.807265 4.940579 4.729847 3.843323 2.403519 18 C 5.215803 5.710241 5.118842 4.373302 2.804766 19 C 5.037334 5.533072 4.426005 3.841319 2.395858 20 C 4.517883 4.643184 3.157509 2.585420 1.395082 21 C 5.670654 4.648324 2.502859 1.474389 2.424314 22 C 6.837741 5.533344 3.586634 2.569218 3.610062 23 C 8.839598 7.203816 5.658547 4.738910 5.839663 24 C 9.033427 7.624047 5.702168 4.793576 5.753090 25 C 10.394288 9.048520 7.019064 6.159563 7.023705 26 C 11.504232 10.018458 8.136113 7.297100 8.238831 27 C 12.768009 11.340417 9.370448 8.554250 9.430911 28 C 13.031463 11.780202 9.631753 8.835251 9.577374 29 C 12.068340 10.973469 8.713495 7.927145 8.559661 30 C 10.726462 9.603466 7.374037 6.554703 7.230452 31 C 14.403917 13.187966 11.003383 10.228991 10.929867 32 H 1.081469 3.129353 4.447942 5.276263 4.920296 33 H 3.146195 1.080406 2.851745 3.372528 4.157759 34 H 4.449243 3.698500 3.809541 2.792272 2.177611 35 H 6.022409 6.679553 6.195730 5.455139 3.887091 36 H 5.950945 5.258460 2.908785 2.193038 2.667800 37 H 9.668480 7.924872 6.572429 5.685285 6.800505 38 H 11.477268 9.852297 8.176115 7.345597 8.382955 39 H 13.637577 12.126992 10.250802 9.444630 10.367285 40 H 12.457642 11.513667 9.166924 8.419263 8.927020 41 H 10.017495 9.056369 6.737604 5.937019 6.485645 42 H 3.735872 3.333737 1.088389 2.173350 2.828285 43 H 4.104431 2.775060 1.093476 2.149462 3.492265 16 17 18 19 20 16 C 0.000000 17 C 1.387120 0.000000 18 C 2.431184 1.398400 0.000000 19 C 2.760720 2.369224 1.373565 0.000000 20 C 2.402270 2.745968 2.395958 1.363763 0.000000 21 C 3.543574 4.681506 4.980766 4.248169 2.985171 22 C 4.483152 5.654874 6.072574 5.454825 4.277920 23 C 6.421987 7.609166 8.204646 7.753232 6.649814 24 C 6.528627 7.611303 7.975063 7.359476 6.289893 25 C 7.830226 8.822643 9.063916 8.390871 7.397289 26 C 8.958937 9.987216 10.320819 9.714204 8.712783 27 C 10.180705 11.145388 11.386626 10.738775 9.792711 28 C 10.411594 11.274336 11.344288 10.608164 9.741894 29 C 9.463903 10.262628 10.218601 9.414896 8.589287 30 C 8.139359 8.996410 9.022257 8.234613 7.341352 31 C 11.770085 12.584261 12.591833 11.838140 11.023481 32 H 4.971956 5.200616 5.460248 5.357483 5.074022 33 H 4.270324 5.409876 6.327166 6.200321 5.228952 34 H 1.083488 2.127579 3.396865 3.842457 3.400615 35 H 3.399127 2.148575 1.088775 2.172375 3.395058 36 H 3.945562 4.865686 4.853638 3.889589 2.678478 37 H 7.275976 8.466385 9.140839 8.761714 7.676956 38 H 9.009743 10.107035 10.579181 10.056690 9.013535 39 H 11.067585 12.056406 12.357520 11.750162 10.793320 40 H 9.875257 10.575473 10.390203 9.526682 8.790736 41 H 7.464569 8.253736 8.166596 7.308571 6.452679 42 H 4.055248 5.015512 5.106643 4.171749 2.916974 43 H 4.449138 5.687383 6.161478 5.477494 4.173185 21 22 23 24 25 21 C 0.000000 22 C 1.385980 0.000000 23 C 3.802624 2.431919 0.000000 24 C 3.535379 2.225944 1.396104 0.000000 25 C 4.808816 3.604034 2.549211 1.471171 0.000000 26 C 6.029358 4.732904 3.021178 2.508702 1.400733 27 C 7.224723 5.987899 4.405004 3.777516 2.421293 28 C 7.416336 6.330027 5.216605 4.267258 2.796320 29 C 6.467724 5.541959 4.964275 3.756514 2.421078 30 C 5.102871 4.157645 3.787793 2.477710 1.401118 31 C 8.795276 7.743755 6.621483 5.697201 4.226281 32 H 6.596939 7.815518 9.875126 10.023678 11.364303 33 H 4.660686 5.298693 6.657600 7.250463 8.696546 34 H 3.872827 4.590857 6.234335 6.571222 7.939156 35 H 6.005467 7.051684 9.126882 8.862585 9.886110 36 H 1.084995 2.090884 4.467485 3.875161 4.926344 37 H 4.848998 3.494596 1.081337 2.232350 2.938821 38 H 6.214542 4.850297 2.717611 2.745655 2.165238 39 H 8.162512 6.879819 5.062509 4.655093 3.405670 40 H 6.946656 6.182305 5.909500 4.625175 3.405654 41 H 4.465597 3.761028 4.056744 2.663832 2.146285 42 H 2.703814 3.911042 6.131441 5.935705 7.126844 43 H 2.782265 3.514640 5.260635 5.426243 6.739085 26 27 28 29 30 26 C 0.000000 27 C 1.385324 0.000000 28 C 2.410213 1.400778 0.000000 29 C 2.788557 2.425904 1.400994 0.000000 30 C 2.415029 2.789019 2.410433 1.385026 0.000000 31 C 3.716756 2.450596 1.429963 2.453169 3.718394 32 H 12.506272 13.753091 13.967022 12.959746 11.632657 33 H 9.553441 10.904443 11.460655 10.763570 9.393493 34 H 8.953987 10.232233 10.603969 9.769064 8.423561 35 H 11.139245 12.156381 12.057716 10.914846 9.776045 36 H 6.254241 7.322490 7.308817 6.213615 4.917077 37 H 2.891265 4.224030 5.270041 5.302649 4.311859 38 H 1.085073 2.130404 3.386418 3.873505 3.405568 39 H 2.148639 1.084590 2.156100 3.407429 3.873586 40 H 3.873251 3.407409 2.156232 1.084714 2.148388 41 H 3.393139 3.873235 3.397885 2.148417 1.084307 42 H 8.327469 9.475711 9.587395 8.568875 7.284489 43 H 7.745454 8.995060 9.356415 8.546891 7.223091 31 32 33 34 35 31 C 0.000000 32 H 15.325096 0.000000 33 H 12.879720 4.161602 0.000000 34 H 11.990080 5.179577 3.797039 0.000000 35 H 13.259789 6.121023 7.316801 4.267599 0.000000 36 H 8.624592 6.782172 5.440762 4.511460 5.823140 37 H 6.602468 10.719543 7.273596 6.979310 10.046316 38 H 4.579107 12.510094 9.283209 8.875072 11.429103 39 H 2.669897 14.642168 11.625448 11.051493 13.128984 40 H 2.673773 13.298064 11.391072 10.281310 11.025894 41 H 4.598626 10.877688 8.957518 7.862562 8.906956 42 H 10.909224 4.576589 3.835766 4.516255 6.144848 43 H 10.730322 5.131140 2.773758 4.493033 7.245177 36 37 38 39 40 36 H 0.000000 37 H 5.545913 0.000000 38 H 6.611360 2.223439 0.000000 39 H 8.325340 4.670575 2.454926 0.000000 40 H 6.535012 6.327298 4.958160 4.301092 0.000000 41 H 4.102789 4.790643 4.297814 4.957817 2.483325 42 H 2.684463 7.108955 8.496631 10.408152 8.907115 43 H 3.328809 6.094586 7.701657 9.816277 9.079744 41 42 43 41 H 0.000000 42 H 6.544314 0.000000 43 H 6.708786 1.783995 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3180621 0.0584119 0.0553340 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3386398661 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.001057 -0.001104 0.001153 Rot= 1.000000 0.000039 -0.000005 -0.000044 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37107867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1778 1290. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2841 2594. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606548 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012515 -0.000045208 0.000012482 2 9 0.000027265 0.000013037 0.000045646 3 9 -0.000042660 0.000034241 -0.000076896 4 8 -0.000165940 -0.000155064 0.000012739 5 1 0.000149095 0.000019477 -0.000059043 6 7 -0.000055078 -0.000165895 -0.000003936 7 7 -0.000077279 0.000182619 0.000031577 8 7 0.000037611 -0.000001403 -0.000117020 9 7 -0.000006239 0.000010706 -0.000108971 10 7 -0.000000499 -0.000081881 0.000056258 11 6 0.000044973 -0.000068257 0.000266623 12 6 0.000026787 -0.000006643 -0.000162160 13 6 0.000010303 0.000010245 -0.000018101 14 6 0.000101875 0.000193664 -0.000036563 15 6 -0.000058567 -0.000121546 -0.000008065 16 6 0.000014336 0.000027008 0.000011283 17 6 -0.000013439 -0.000122317 -0.000070993 18 6 0.000009097 0.000139191 0.000006526 19 6 0.000007533 -0.000076636 0.000007585 20 6 0.000004757 0.000164151 0.000046821 21 6 -0.000012549 0.000005961 0.000012770 22 6 -0.000003927 0.000060043 0.000054872 23 6 0.000005097 0.000016912 0.000051234 24 6 0.000001088 -0.000088294 0.000021774 25 6 0.000002033 -0.000014785 0.000007898 26 6 -0.000003873 -0.000041622 0.000026942 27 6 0.000009049 -0.000044528 -0.000010993 28 6 -0.000004597 -0.000092166 0.000069772 29 6 0.000003465 0.000049217 -0.000025051 30 6 -0.000010155 0.000056199 0.000036835 31 6 0.000008910 0.000169093 -0.000134978 32 1 -0.000015584 -0.000014566 0.000046244 33 1 0.000010924 0.000023659 -0.000022012 34 1 -0.000003048 -0.000002506 0.000007840 35 1 -0.000002474 -0.000008021 0.000018175 36 1 0.000017257 -0.000031465 0.000014917 37 1 0.000004868 0.000019249 -0.000008988 38 1 -0.000007499 0.000025687 0.000008122 39 1 0.000005611 0.000001988 -0.000020514 40 1 0.000004265 -0.000012778 -0.000008018 41 1 -0.000006416 -0.000006066 0.000022011 42 1 0.000004556 -0.000042142 0.000016979 43 1 -0.000008416 0.000021445 -0.000021623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266623 RMS 0.000065366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211119 RMS 0.000047360 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -3.05D-06 DEPred=-4.34D-06 R= 7.04D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 1.4260D-01 3.4506D-02 Trust test= 7.04D-01 RLast= 1.15D-02 DXMaxT set to 8.48D-02 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00851 0.00946 0.01149 0.01194 Eigenvalues --- 0.01317 0.01476 0.01566 0.01668 0.01695 Eigenvalues --- 0.01730 0.01795 0.01837 0.01989 0.02046 Eigenvalues --- 0.02077 0.02078 0.02090 0.02139 0.02147 Eigenvalues --- 0.02165 0.02181 0.02182 0.02203 0.02212 Eigenvalues --- 0.02215 0.02221 0.02257 0.02282 0.02325 Eigenvalues --- 0.02337 0.02464 0.02488 0.02523 0.02704 Eigenvalues --- 0.03239 0.04384 0.05496 0.06682 0.07146 Eigenvalues --- 0.07997 0.08238 0.09441 0.12669 0.13318 Eigenvalues --- 0.15583 0.15967 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16007 0.16014 0.16058 Eigenvalues --- 0.16415 0.17232 0.19707 0.22028 0.22215 Eigenvalues --- 0.22960 0.23207 0.23461 0.23643 0.23713 Eigenvalues --- 0.23792 0.23957 0.24689 0.24913 0.24951 Eigenvalues --- 0.24989 0.24999 0.25221 0.25533 0.25866 Eigenvalues --- 0.26685 0.27784 0.28251 0.33016 0.33844 Eigenvalues --- 0.34236 0.34473 0.34934 0.35128 0.35267 Eigenvalues --- 0.35338 0.35374 0.35443 0.35479 0.35598 Eigenvalues --- 0.35698 0.35799 0.35865 0.35881 0.37273 Eigenvalues --- 0.39802 0.41054 0.41709 0.42407 0.42566 Eigenvalues --- 0.43514 0.44091 0.44488 0.45515 0.45572 Eigenvalues --- 0.46629 0.46713 0.46772 0.47528 0.48190 Eigenvalues --- 0.48874 0.49626 0.51683 0.52015 0.52393 Eigenvalues --- 0.53747 0.54208 0.54938 0.56556 0.57420 Eigenvalues --- 0.60070 0.65900 1.26748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.83365425D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91913 0.13350 -0.03570 -0.01693 Iteration 1 RMS(Cart)= 0.00077913 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35065 0.00005 -0.00000 0.00019 0.00019 3.35084 R2 3.20129 0.00002 0.00000 0.00013 0.00014 3.20143 R3 2.53423 -0.00005 0.00000 -0.00013 -0.00013 2.53410 R4 2.57271 -0.00005 0.00003 -0.00016 -0.00013 2.57258 R5 1.82590 -0.00015 0.00004 -0.00012 -0.00007 1.82583 R6 2.66172 0.00014 -0.00001 0.00032 0.00031 2.66203 R7 2.56718 0.00005 -0.00001 0.00005 0.00004 2.56723 R8 2.49027 -0.00018 0.00001 -0.00019 -0.00018 2.49009 R9 2.55149 -0.00011 0.00001 -0.00006 -0.00005 2.55144 R10 2.49367 -0.00003 0.00000 -0.00005 -0.00005 2.49363 R11 2.54701 0.00008 -0.00000 0.00011 0.00011 2.54712 R12 2.71909 -0.00003 -0.00000 -0.00009 -0.00009 2.71900 R13 2.52814 -0.00005 0.00001 -0.00011 -0.00010 2.52805 R14 2.53782 0.00007 -0.00002 0.00011 0.00009 2.53791 R15 2.19535 0.00002 -0.00000 0.00001 0.00001 2.19536 R16 2.04368 -0.00005 0.00001 -0.00008 -0.00006 2.04362 R17 2.04167 -0.00003 0.00001 -0.00004 -0.00003 2.04164 R18 2.92168 -0.00003 -0.00001 -0.00010 -0.00011 2.92158 R19 2.05676 -0.00004 0.00001 -0.00006 -0.00005 2.05671 R20 2.06637 -0.00003 0.00001 -0.00004 -0.00003 2.06634 R21 2.96414 0.00006 -0.00008 0.00017 0.00009 2.96423 R22 2.78619 0.00006 0.00002 0.00010 0.00012 2.78631 R23 2.64194 -0.00002 0.00001 -0.00003 -0.00002 2.64192 R24 2.63632 0.00017 -0.00004 0.00028 0.00024 2.63656 R25 2.62128 -0.00001 0.00000 -0.00000 -0.00000 2.62128 R26 2.04749 0.00000 0.00000 0.00002 0.00003 2.04752 R27 2.64259 0.00008 -0.00002 0.00016 0.00015 2.64274 R28 2.59566 -0.00004 0.00002 -0.00015 -0.00014 2.59552 R29 2.05749 -0.00001 0.00001 -0.00002 -0.00002 2.05747 R30 2.57714 -0.00004 0.00001 -0.00010 -0.00009 2.57705 R31 2.61912 0.00005 -0.00001 0.00006 0.00006 2.61918 R32 2.05034 -0.00003 0.00001 -0.00006 -0.00005 2.05030 R33 2.63825 -0.00004 0.00001 -0.00012 -0.00011 2.63815 R34 2.04343 -0.00002 0.00001 -0.00004 -0.00003 2.04340 R35 2.78011 0.00003 -0.00001 0.00005 0.00004 2.78015 R36 2.64700 0.00002 -0.00001 0.00003 0.00002 2.64703 R37 2.64773 0.00005 -0.00001 0.00009 0.00008 2.64781 R38 2.61788 -0.00003 0.00000 -0.00007 -0.00006 2.61782 R39 2.05049 -0.00003 0.00001 -0.00004 -0.00003 2.05046 R40 2.64709 0.00004 -0.00000 0.00006 0.00005 2.64714 R41 2.04958 -0.00002 0.00001 -0.00002 -0.00001 2.04956 R42 2.64750 0.00001 -0.00001 0.00003 0.00003 2.64752 R43 2.70224 -0.00004 0.00001 -0.00008 -0.00007 2.70217 R44 2.61732 -0.00005 0.00001 -0.00008 -0.00007 2.61724 R45 2.04981 -0.00001 0.00001 -0.00001 -0.00001 2.04981 R46 2.04904 -0.00002 0.00001 -0.00004 -0.00003 2.04901 A1 1.55425 0.00001 0.00000 -0.00003 -0.00002 1.55422 A2 1.89736 0.00002 -0.00003 -0.00001 -0.00004 1.89732 A3 1.78689 -0.00014 0.00005 -0.00029 -0.00024 1.78665 A4 1.78459 -0.00019 0.00006 -0.00040 -0.00034 1.78425 A5 1.91540 0.00010 -0.00003 0.00018 0.00015 1.91555 A6 2.10888 -0.00010 0.00002 -0.00025 -0.00023 2.10865 A7 2.25795 0.00000 0.00001 0.00006 0.00007 2.25802 A8 1.95940 0.00002 0.00001 0.00002 0.00003 1.95943 A9 2.01206 0.00020 -0.00007 0.00045 0.00038 2.01244 A10 2.15051 -0.00009 0.00003 -0.00019 -0.00016 2.15035 A11 2.12059 -0.00011 0.00004 -0.00025 -0.00021 2.12038 A12 1.92581 0.00003 -0.00001 0.00006 0.00005 1.92586 A13 2.21587 -0.00002 0.00000 -0.00006 -0.00006 2.21580 A14 2.14151 -0.00001 0.00001 0.00000 0.00001 2.14152 A15 1.96082 -0.00005 0.00001 -0.00013 -0.00012 1.96069 A16 1.87616 0.00002 -0.00002 0.00020 0.00018 1.87634 A17 1.91158 0.00000 0.00002 -0.00007 -0.00005 1.91152 A18 1.91904 0.00002 -0.00002 0.00016 0.00014 1.91918 A19 1.88162 0.00001 -0.00000 -0.00007 -0.00007 1.88155 A20 1.91462 -0.00002 0.00002 -0.00010 -0.00008 1.91454 A21 1.83821 -0.00005 0.00005 -0.00035 -0.00030 1.83791 A22 1.94678 -0.00004 0.00004 -0.00037 -0.00034 1.94644 A23 1.95709 0.00003 0.00005 -0.00010 -0.00005 1.95704 A24 1.92820 0.00007 -0.00005 0.00039 0.00034 1.92854 A25 1.95293 0.00000 -0.00002 0.00028 0.00026 1.95319 A26 1.84290 -0.00001 -0.00007 0.00016 0.00009 1.84299 A27 2.09236 -0.00013 0.00008 -0.00035 -0.00027 2.09209 A28 2.11818 0.00016 -0.00009 0.00040 0.00031 2.11849 A29 2.07078 -0.00003 0.00000 -0.00004 -0.00004 2.07075 A30 2.08223 0.00004 -0.00003 0.00016 0.00013 2.08236 A31 2.13245 -0.00003 0.00004 -0.00010 -0.00006 2.13239 A32 2.06605 -0.00002 -0.00001 -0.00007 -0.00008 2.06597 A33 2.06885 -0.00001 0.00000 -0.00001 -0.00000 2.06885 A34 2.09053 0.00003 -0.00001 0.00008 0.00007 2.09060 A35 2.12178 -0.00002 0.00001 -0.00009 -0.00008 2.12171 A36 2.04993 -0.00002 0.00003 -0.00018 -0.00014 2.04979 A37 2.07662 0.00001 -0.00002 0.00009 0.00007 2.07669 A38 2.15398 0.00001 -0.00001 0.00007 0.00006 2.15404 A39 2.13207 0.00006 -0.00007 0.00041 0.00034 2.13241 A40 2.06710 0.00011 -0.00008 0.00038 0.00030 2.06740 A41 2.11114 -0.00007 0.00003 -0.00012 -0.00009 2.11106 A42 2.10397 -0.00004 0.00005 -0.00028 -0.00023 2.10374 A43 2.23090 0.00009 0.00002 0.00017 0.00018 2.23108 A44 2.04410 -0.00003 -0.00003 0.00001 -0.00002 2.04408 A45 2.00808 -0.00006 0.00001 -0.00017 -0.00016 2.00792 A46 1.96541 -0.00003 -0.00001 -0.00003 -0.00003 1.96538 A47 2.18969 0.00007 0.00001 0.00010 0.00012 2.18981 A48 2.12693 -0.00004 -0.00000 -0.00009 -0.00009 2.12684 A49 1.94500 -0.00000 -0.00000 -0.00001 -0.00001 1.94499 A50 2.10154 0.00001 0.00001 0.00003 0.00004 2.10158 A51 2.23659 -0.00000 -0.00001 -0.00002 -0.00003 2.23656 A52 2.00065 -0.00000 -0.00000 0.00004 0.00004 2.00069 A53 2.09219 0.00001 -0.00000 -0.00002 -0.00002 2.09217 A54 2.19027 -0.00001 0.00000 -0.00002 -0.00002 2.19025 A55 2.12449 -0.00001 0.00001 -0.00003 -0.00002 2.12447 A56 2.08053 0.00001 -0.00001 0.00004 0.00003 2.08056 A57 2.07817 0.00000 -0.00001 -0.00000 -0.00001 2.07816 A58 2.10664 -0.00001 -0.00000 0.00001 0.00001 2.10665 A59 2.10542 0.00001 -0.00001 0.00002 0.00001 2.10543 A60 2.07110 -0.00000 0.00001 -0.00003 -0.00002 2.07108 A61 2.09062 -0.00001 0.00001 -0.00001 -0.00000 2.09061 A62 2.10159 -0.00001 0.00000 -0.00003 -0.00003 2.10156 A63 2.09097 0.00001 -0.00001 0.00005 0.00003 2.09101 A64 2.09368 0.00002 -0.00001 0.00002 0.00001 2.09369 A65 2.09307 0.00003 0.00003 -0.00000 0.00002 2.09309 A66 2.09644 -0.00005 -0.00001 -0.00002 -0.00003 2.09641 A67 2.09104 -0.00002 0.00001 -0.00001 -0.00001 2.09103 A68 2.09070 0.00001 -0.00001 0.00004 0.00002 2.09072 A69 2.10145 0.00000 0.00001 -0.00002 -0.00001 2.10143 A70 2.10622 0.00001 0.00000 0.00000 0.00001 2.10623 A71 2.07491 0.00001 -0.00001 0.00002 0.00001 2.07492 A72 2.10206 -0.00001 0.00001 -0.00002 -0.00002 2.10204 A73 3.14276 -0.00021 -0.00138 -0.00112 -0.00249 3.14026 A74 3.14126 0.00001 -0.00008 0.00046 0.00039 3.14164 D1 -0.00390 -0.00001 -0.00005 -0.00028 -0.00034 -0.00424 D2 3.08656 -0.00001 -0.00001 -0.00049 -0.00050 3.08606 D3 -0.00289 0.00001 0.00007 0.00023 0.00029 -0.00259 D4 3.12848 0.00000 0.00002 0.00008 0.00010 3.12858 D5 -2.89138 0.00002 0.00011 0.00138 0.00149 -2.88990 D6 -0.79914 0.00006 0.00010 0.00144 0.00153 -0.79761 D7 1.26377 0.00003 0.00007 0.00132 0.00139 1.26517 D8 0.00346 -0.00004 0.00009 -0.00107 -0.00098 0.00248 D9 3.13736 0.00001 -0.00002 0.00015 0.00013 3.13749 D10 -0.00612 0.00002 -0.00005 0.00054 0.00049 -0.00563 D11 3.13418 0.00002 -0.00005 0.00041 0.00036 3.13453 D12 -0.00444 -0.00002 0.00006 -0.00071 -0.00065 -0.00510 D13 -3.10340 -0.00002 0.00004 -0.00047 -0.00044 -3.10384 D14 0.00058 0.00004 -0.00010 0.00112 0.00103 0.00161 D15 -3.13346 -0.00000 0.00001 -0.00007 -0.00006 -3.13352 D16 0.00703 0.00000 -0.00000 0.00011 0.00010 0.00713 D17 -3.13333 0.00001 -0.00000 0.00023 0.00022 -3.13311 D18 3.10126 -0.00001 0.00002 -0.00017 -0.00015 3.10111 D19 -0.03910 -0.00000 0.00002 -0.00005 -0.00003 -0.03913 D20 1.78445 0.00001 -0.00001 0.00019 0.00018 1.78463 D21 -0.32903 -0.00000 0.00002 -0.00006 -0.00004 -0.32907 D22 -2.40823 -0.00000 0.00000 -0.00002 -0.00002 -2.40825 D23 -1.30522 0.00001 -0.00004 0.00048 0.00044 -1.30478 D24 2.86448 0.00000 -0.00000 0.00023 0.00023 2.86471 D25 0.78528 0.00000 -0.00002 0.00027 0.00025 0.78552 D26 0.00988 0.00001 0.00002 0.00026 0.00028 0.01016 D27 -3.08268 0.00001 -0.00002 0.00045 0.00043 -3.08225 D28 -0.01239 -0.00000 0.00003 -0.00009 -0.00005 -0.01245 D29 3.14116 -0.00000 -0.00000 -0.00010 -0.00011 3.14106 D30 1.14350 -0.00003 -0.00008 -0.00015 -0.00023 1.14326 D31 -0.96099 0.00002 -0.00013 0.00029 0.00016 -0.96083 D32 -3.00897 -0.00002 0.00000 -0.00034 -0.00034 -3.00931 D33 -3.05100 -0.00001 -0.00012 0.00012 0.00000 -3.05100 D34 1.12769 0.00003 -0.00017 0.00057 0.00040 1.12810 D35 -0.92028 -0.00000 -0.00003 -0.00006 -0.00010 -0.92038 D36 -0.96434 -0.00001 -0.00011 0.00006 -0.00005 -0.96439 D37 -3.06883 0.00003 -0.00015 0.00050 0.00035 -3.06848 D38 1.16637 -0.00000 -0.00002 -0.00013 -0.00015 1.16623 D39 -0.05612 0.00002 0.00022 -0.00073 -0.00052 -0.05664 D40 -3.13116 0.00001 0.00024 -0.00088 -0.00063 -3.13180 D41 1.98220 -0.00002 0.00027 -0.00115 -0.00088 1.98131 D42 -1.09285 -0.00003 0.00030 -0.00130 -0.00100 -1.09385 D43 -2.18631 0.00001 0.00018 -0.00050 -0.00033 -2.18663 D44 1.02183 0.00001 0.00020 -0.00065 -0.00044 1.02139 D45 0.10088 0.00000 -0.00002 0.00005 0.00003 0.10090 D46 -3.02407 -0.00000 0.00005 -0.00025 -0.00019 -3.02426 D47 -1.96023 0.00004 -0.00010 0.00037 0.00027 -1.95996 D48 1.19801 0.00004 -0.00003 0.00007 0.00005 1.19806 D49 2.22442 -0.00004 0.00001 -0.00036 -0.00035 2.22407 D50 -0.90052 -0.00005 0.00008 -0.00066 -0.00057 -0.90110 D51 -3.10159 -0.00001 0.00003 -0.00017 -0.00014 -3.10173 D52 -0.03658 -0.00000 -0.00006 -0.00019 -0.00025 -0.03683 D53 -0.02474 0.00000 0.00001 -0.00002 -0.00001 -0.02475 D54 3.04026 0.00001 -0.00008 -0.00004 -0.00012 3.04014 D55 0.06254 0.00002 -0.00013 0.00068 0.00056 0.06309 D56 -3.12583 0.00000 -0.00002 0.00016 0.00014 -3.12569 D57 -3.01331 0.00002 -0.00011 0.00056 0.00045 -3.01286 D58 0.08150 0.00000 0.00000 0.00003 0.00003 0.08154 D59 -3.14025 0.00001 -0.00002 0.00017 0.00015 -3.14010 D60 -0.06710 -0.00001 0.00001 -0.00011 -0.00010 -0.06720 D61 0.07501 0.00000 0.00007 0.00019 0.00026 0.07527 D62 -3.13502 -0.00001 0.00010 -0.00009 0.00000 -3.13501 D63 -3.11018 -0.00001 -0.00000 -0.00009 -0.00009 -3.11027 D64 0.10699 -0.00000 -0.00000 0.00009 0.00009 0.10708 D65 0.10069 0.00001 -0.00003 0.00020 0.00017 0.10086 D66 -2.96533 0.00002 -0.00003 0.00038 0.00035 -2.96498 D67 -0.04311 -0.00000 0.00004 -0.00018 -0.00014 -0.04325 D68 3.01927 -0.00001 0.00004 -0.00037 -0.00033 3.01894 D69 3.04617 -0.00001 0.00008 -0.00046 -0.00037 3.04580 D70 -0.04745 -0.00000 -0.00002 0.00007 0.00004 -0.04741 D71 0.08252 0.00001 0.00001 0.00021 0.00022 0.08274 D72 -3.11466 0.00001 0.00005 -0.00001 0.00004 -3.11461 D73 -3.07543 0.00002 -0.00006 0.00050 0.00044 -3.07499 D74 0.01058 0.00001 -0.00002 0.00028 0.00026 0.01084 D75 0.00931 -0.00000 -0.00007 -0.00013 -0.00021 0.00910 D76 3.13817 -0.00000 -0.00003 -0.00012 -0.00015 3.13801 D77 -3.12107 0.00000 -0.00002 0.00003 0.00001 -3.12107 D78 0.00778 0.00000 0.00002 0.00004 0.00006 0.00784 D79 -3.05208 -0.00001 0.00001 -0.00034 -0.00034 -3.05242 D80 0.08874 -0.00001 0.00000 -0.00031 -0.00031 0.08843 D81 0.10287 -0.00001 -0.00004 -0.00036 -0.00040 0.10247 D82 -3.03950 -0.00001 -0.00004 -0.00033 -0.00037 -3.03987 D83 -3.13841 -0.00000 -0.00000 0.00001 0.00001 -3.13839 D84 0.01150 -0.00000 0.00000 -0.00003 -0.00002 0.01148 D85 0.00396 -0.00000 0.00000 -0.00002 -0.00002 0.00394 D86 -3.12932 -0.00000 0.00001 -0.00006 -0.00005 -3.12937 D87 3.13871 0.00000 -0.00000 0.00000 0.00000 3.13872 D88 -0.00204 0.00000 -0.00000 -0.00000 -0.00001 -0.00204 D89 -0.00363 0.00000 -0.00000 0.00004 0.00003 -0.00360 D90 3.13880 0.00000 -0.00000 0.00003 0.00002 3.13882 D91 -0.00147 -0.00000 -0.00000 0.00001 0.00000 -0.00146 D92 -3.14012 -0.00000 0.00000 -0.00001 -0.00001 -3.14013 D93 3.13197 0.00000 -0.00000 0.00004 0.00004 3.13201 D94 -0.00668 0.00000 -0.00000 0.00002 0.00002 -0.00666 D95 -0.00140 0.00000 -0.00000 -0.00000 -0.00000 -0.00141 D96 -3.14153 -0.00000 0.00000 -0.00003 -0.00003 -3.14156 D97 3.13727 0.00000 -0.00000 0.00002 0.00001 3.13728 D98 -0.00285 0.00000 0.00000 -0.00001 -0.00001 -0.00286 D99 0.00173 0.00000 -0.00000 0.00002 0.00002 0.00174 D100 -3.14068 -0.00000 0.00000 -0.00001 -0.00001 -3.14069 D101 -3.14134 0.00000 -0.00000 0.00005 0.00004 -3.14130 D102 -0.00056 0.00000 -0.00000 0.00002 0.00002 -0.00054 D103 0.00082 -0.00000 0.00000 -0.00003 -0.00003 0.00079 D104 3.14156 -0.00000 0.00000 -0.00003 -0.00002 3.14154 D105 -3.13996 -0.00000 0.00000 -0.00001 -0.00001 -3.13997 D106 0.00078 -0.00000 0.00000 -0.00000 0.00000 0.00078 Item Value Threshold Converged? Maximum Force 0.000211 0.000002 NO RMS Force 0.000047 0.000001 NO Maximum Displacement 0.004289 0.000006 NO RMS Displacement 0.000779 0.000004 NO Predicted change in Energy=-9.163124D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188982 5.344210 7.724395 2 9 0 -0.325876 7.418196 1.474122 3 9 0 2.979319 10.162612 4.815793 4 8 0 2.737530 5.925773 5.046807 5 1 0 1.787659 5.751276 5.018321 6 7 0 5.123042 6.099639 1.595169 7 7 0 4.905771 8.154841 2.516163 8 7 0 4.747370 7.194624 3.452025 9 7 0 1.893349 7.713097 8.753294 10 7 0 -0.118082 9.173329 15.935714 11 6 0 5.129093 7.447425 1.424854 12 6 0 4.874992 5.979107 2.883685 13 6 0 4.432657 7.537129 4.813603 14 6 0 2.938699 7.316576 5.144752 15 6 0 2.030579 8.101902 4.135249 16 6 0 1.214784 7.401028 3.242065 17 6 0 0.452399 8.105992 2.322339 18 6 0 0.418512 9.504051 2.317962 19 6 0 1.262642 10.160418 3.180000 20 6 0 2.073163 9.493910 4.050946 21 6 0 2.588563 7.835803 6.479597 22 6 0 2.217095 7.112968 7.602337 23 6 0 1.741117 5.491766 9.351569 24 6 0 1.635767 6.830717 9.732432 25 6 0 1.262466 7.310887 11.072019 26 6 0 1.088374 6.430883 12.147832 27 6 0 0.732978 6.905787 13.399705 28 6 0 0.546708 8.280298 13.595365 29 6 0 0.721743 9.169174 12.526681 30 6 0 1.076723 8.684186 11.278898 31 6 0 0.179885 8.773813 14.886321 32 1 0 5.308869 7.922966 0.470369 33 1 0 4.778438 5.060049 3.443372 34 1 0 1.207835 6.318587 3.194650 35 1 0 -0.314965 10.012083 1.694002 36 1 0 2.605504 8.912598 6.611452 37 1 0 1.565840 4.610489 9.953139 38 1 0 1.236793 5.363792 12.018831 39 1 0 0.600740 6.220297 14.229726 40 1 0 0.577622 10.233065 12.681482 41 1 0 1.214801 9.362917 10.444663 42 1 0 4.694367 8.583813 4.956767 43 1 0 5.021157 6.913930 5.492530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.049244 0.000000 3 F 5.683449 5.442692 0.000000 4 O 2.794386 4.937192 4.250016 0.000000 5 H 2.765791 4.450506 4.573943 0.966186 0.000000 6 N 6.837162 5.607491 5.610321 4.199369 4.792087 7 N 6.512009 5.385037 3.609800 4.009261 4.664819 8 N 5.312487 5.449763 3.714138 2.862301 3.646426 9 N 2.599550 7.615659 4.762706 4.200620 4.220182 10 N 9.349356 14.569191 11.585561 11.716204 11.598783 11 C 7.263055 5.455270 4.846879 4.599298 5.191830 12 C 5.572271 5.577354 4.982803 3.041494 3.760346 13 C 4.279682 5.814629 3.000893 2.350384 3.197998 14 C 3.332696 4.913380 2.865272 1.408686 1.947060 15 C 4.529009 3.619660 2.368496 2.462977 2.522750 16 C 5.027011 2.345112 3.635457 2.784282 2.490974 17 C 6.310734 1.340988 4.102721 4.171079 3.820461 18 C 7.047578 2.370016 3.637388 5.062461 4.821807 19 C 6.686217 3.599055 2.371245 4.857210 4.805788 20 C 5.543253 4.087053 1.361349 3.763606 3.876163 21 C 2.813756 5.807162 2.887035 2.392340 2.668713 22 C 1.773187 6.641904 4.200731 2.865487 2.952247 23 C 1.694123 8.368858 6.627459 4.439840 4.341262 24 C 2.558899 8.508399 6.089334 4.897743 4.838503 25 C 3.991597 9.729028 7.086627 6.355906 6.273395 26 C 4.686042 10.812168 8.441580 7.307490 7.195887 27 C 6.063631 11.983459 9.451799 8.645783 8.526011 28 C 6.766533 12.183151 9.302773 9.133528 9.027823 29 C 6.312297 11.239328 8.095762 8.398307 8.318274 30 C 5.002705 9.985172 6.897633 7.014705 6.949980 31 C 8.190961 13.490018 10.544247 10.557884 10.445004 32 H 8.306899 5.745665 5.415305 5.616436 6.148091 33 H 5.011306 5.957585 5.581802 2.736016 3.450075 34 H 4.736100 2.553748 4.532415 2.434082 1.995949 35 H 8.026483 2.603213 4.540985 6.103848 5.798845 36 H 3.761054 6.100688 2.219609 3.374414 3.633304 37 H 2.427747 9.129926 7.695214 5.212957 5.069816 38 H 4.398776 10.856030 8.828863 7.153820 7.032833 39 H 6.753471 12.845194 10.479581 9.432847 9.299394 40 H 7.146334 11.590717 8.224486 9.028080 8.959613 41 H 4.949636 9.307322 5.952917 6.577957 6.543494 42 H 4.942848 6.220155 2.335352 3.301893 4.059065 43 H 3.932741 6.707656 3.896281 2.527860 3.468738 6 7 8 9 10 6 N 0.000000 7 N 2.262584 0.000000 8 N 2.188158 1.350165 0.000000 9 N 8.017038 6.940578 6.042987 0.000000 10 N 15.574600 14.365263 13.543647 7.600348 0.000000 11 C 1.358517 1.319570 2.078231 8.015400 15.526643 12 C 1.317699 2.206771 1.347879 6.808026 14.334898 13 C 3.591841 2.425621 1.438835 4.690439 12.127973 14 C 4.341869 3.388442 2.480219 3.777772 11.368215 15 C 4.474861 3.300147 2.944639 4.636414 12.042245 16 C 4.436255 3.836477 3.544835 5.561607 12.885895 17 C 5.135088 4.457855 4.533603 6.602112 13.667064 18 C 5.851927 4.689898 5.035729 6.840771 13.632332 19 C 5.822740 4.211343 4.584023 6.119540 12.868138 20 C 5.182053 3.488887 3.577263 5.031471 12.089335 21 C 5.770223 4.602178 3.773294 2.380772 9.926382 22 C 6.749624 5.846678 4.861486 1.337785 8.896253 23 C 8.483435 7.989355 6.836805 2.305520 7.769266 24 C 8.883164 8.032482 7.018405 1.343002 6.858901 25 C 10.304458 9.337484 8.379880 2.436447 5.387961 26 C 11.302520 10.503028 9.465126 3.716846 4.829554 27 C 12.620206 11.722791 10.731035 4.856681 3.506763 28 C 13.027002 11.906548 11.032297 5.057748 2.591657 29 C 12.177497 10.897038 10.121951 4.210852 3.510958 30 C 10.808662 9.577439 8.772251 2.826406 4.832469 31 C 14.430549 13.256619 12.413657 6.455626 1.161732 32 H 2.150402 2.097982 3.120263 8.961957 16.437521 33 H 2.148337 3.233213 2.134818 6.599823 14.034015 34 H 4.234988 4.184125 3.655406 5.771750 13.124112 35 H 6.699918 5.601908 6.054417 7.745682 14.267748 36 H 6.278043 4.757817 4.185810 2.556062 9.717395 37 H 9.204722 8.889667 7.685334 3.342614 7.710143 38 H 11.148862 10.561820 9.437492 4.076031 5.629408 39 H 13.420052 12.628670 11.588903 5.821563 3.485326 40 H 12.674872 11.242135 10.573637 4.848921 3.492430 41 H 10.209646 8.828580 8.128808 2.458264 5.653685 42 H 4.201812 2.487018 2.048635 4.797652 12.001853 43 H 3.982822 3.226754 2.077838 4.588510 11.856506 11 12 13 14 15 11 C 0.000000 12 C 2.085357 0.000000 13 C 3.460735 2.519459 0.000000 14 C 4.318864 3.263506 1.546031 0.000000 15 C 4.168377 3.763423 2.559122 1.568603 0.000000 16 C 4.315811 3.943022 3.583707 2.568897 1.398043 17 C 4.807354 4.939441 4.729952 3.843290 2.403604 18 C 5.216984 5.710121 5.119605 4.373457 2.804873 19 C 5.038880 5.533556 4.427109 3.841466 2.395771 20 C 4.519200 4.643984 3.158774 2.585798 1.395209 21 C 5.670586 4.648188 2.503083 1.474450 2.424483 22 C 6.837608 5.533148 3.586874 2.569415 3.610191 23 C 8.839445 7.203624 5.658713 4.739351 5.840085 24 C 9.033244 7.623854 5.702323 4.793798 5.753281 25 C 10.394097 9.048359 7.019193 6.159732 7.023851 26 C 11.504043 10.018333 8.136272 7.297348 8.239025 27 C 12.767782 11.340269 9.370559 8.554426 9.431045 28 C 13.031241 11.780051 9.631835 8.835341 9.577447 29 C 12.068128 10.973303 8.713554 7.927162 8.559688 30 C 10.726297 9.603327 7.374149 6.554774 7.230534 31 C 14.403648 13.187785 11.003414 10.229016 10.929871 32 H 1.081435 3.129047 4.447505 5.275914 4.920421 33 H 3.145939 1.080388 2.851845 3.372127 4.157197 34 H 4.447777 3.695942 3.808586 2.791911 2.177578 35 H 6.023926 6.679513 6.196549 5.455251 3.887166 36 H 5.951137 5.258535 2.909066 2.193061 2.668211 37 H 9.668330 7.924694 6.572571 5.685792 6.801014 38 H 11.477101 9.852207 8.176322 7.345938 8.383210 39 H 13.637322 12.126831 10.250903 9.444820 10.367417 40 H 12.457421 11.513486 9.166945 8.419198 8.926983 41 H 10.017372 9.056244 6.737725 5.937036 6.485704 42 H 3.735609 3.333885 1.088365 2.173384 2.828939 43 H 4.103932 2.775127 1.093459 2.149350 3.492427 16 17 18 19 20 16 C 0.000000 17 C 1.387119 0.000000 18 C 2.431197 1.398477 0.000000 19 C 2.760503 2.369123 1.373492 0.000000 20 C 2.402344 2.746138 2.396081 1.363717 0.000000 21 C 3.543714 4.681772 4.981101 4.248440 2.985515 22 C 4.483255 5.654965 6.072627 5.454814 4.278081 23 C 6.422488 7.609537 8.204837 7.753291 6.650114 24 C 6.528961 7.611580 7.975135 7.359381 6.289927 25 C 7.830618 8.822999 9.063980 8.390697 7.397181 26 C 8.959344 9.987530 10.320824 9.714001 8.712721 27 C 10.181113 11.145728 11.386610 10.738508 9.792537 28 C 10.412024 11.274768 11.344329 10.607886 9.741604 29 C 9.464329 10.263114 10.218710 9.414647 8.588939 30 C 8.139793 8.996890 9.022404 8.234438 7.341105 31 C 11.770482 12.584669 12.591816 11.837778 11.023085 32 H 4.971544 5.200826 5.461595 5.359127 5.075253 33 H 4.268528 5.408243 6.326504 6.200318 5.229415 34 H 1.083501 2.127539 3.396880 3.842250 3.400692 35 H 3.399153 2.148683 1.088766 2.172335 3.395121 36 H 3.946101 4.866515 4.854565 3.890398 2.679086 37 H 7.276597 8.466841 9.141074 8.761795 7.677308 38 H 9.010129 10.107269 10.579139 10.056501 9.013577 39 H 11.067965 12.056687 12.357441 11.749856 10.793152 40 H 9.875677 10.576009 10.390347 9.526420 8.790286 41 H 7.465013 8.254288 8.166839 7.308463 6.452407 42 H 4.055451 5.016256 5.108137 4.173646 2.918819 43 H 4.448633 5.687238 6.162057 5.478496 4.174342 21 22 23 24 25 21 C 0.000000 22 C 1.386011 0.000000 23 C 3.802750 2.432008 0.000000 24 C 3.535386 2.225963 1.396047 0.000000 25 C 4.808786 3.604051 2.549168 1.471194 0.000000 26 C 6.029366 4.732946 3.021109 2.508718 1.400745 27 C 7.224682 5.987905 4.404907 3.777507 2.421278 28 C 7.416259 6.330026 5.216543 4.267269 2.796308 29 C 6.467621 5.541951 4.964251 3.756547 2.421085 30 C 5.102814 4.157677 3.787818 2.477788 1.401160 31 C 8.795147 7.743711 6.621387 5.697174 4.226232 32 H 6.596854 7.815378 9.874984 10.023497 11.364111 33 H 4.660367 5.298296 6.657214 7.250098 8.696240 34 H 3.872883 4.591007 6.235036 6.571757 7.939810 35 H 6.005713 7.051569 9.126833 8.862437 9.885948 36 H 1.084970 2.090786 4.467382 3.874936 4.926042 37 H 4.849135 3.494682 1.081322 2.232267 2.938721 38 H 6.214599 4.850363 2.717536 2.745664 2.165246 39 H 8.162463 6.879807 5.062373 4.655056 3.405639 40 H 6.946519 6.182280 5.909480 4.625206 3.405657 41 H 4.465540 3.761075 4.056806 2.663929 2.146316 42 H 2.704245 3.911433 6.131617 5.935938 7.127033 43 H 2.782384 3.514778 5.260551 5.426284 6.739142 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410205 1.400806 0.000000 29 C 2.788581 2.425947 1.401008 0.000000 30 C 2.415069 2.789030 2.410407 1.384986 0.000000 31 C 3.716719 2.450604 1.429925 2.453125 3.718314 32 H 12.506080 13.752861 13.966796 12.959530 11.632490 33 H 9.553187 10.904177 11.460388 10.763279 9.393217 34 H 8.954683 10.232959 10.604728 9.769797 8.424269 35 H 11.138982 12.156099 12.057529 10.914770 9.776008 36 H 6.253966 7.322160 7.308453 6.213237 4.916746 37 H 2.891105 4.223846 5.269909 5.302569 4.311831 38 H 1.085059 2.130351 3.386397 3.873516 3.405604 39 H 2.148584 1.084582 2.156139 3.407474 3.873590 40 H 3.873272 3.407456 2.156255 1.084711 2.148341 41 H 3.393168 3.873230 3.397842 2.148358 1.084291 42 H 8.327647 9.475842 9.587522 8.569013 7.284694 43 H 7.745525 8.995107 9.356472 8.546950 7.223186 31 32 33 34 35 31 C 0.000000 32 H 15.324820 0.000000 33 H 12.879434 4.161298 0.000000 34 H 11.990829 5.178245 3.794072 0.000000 35 H 13.259543 6.122842 7.316125 4.267643 0.000000 36 H 8.624172 6.782364 5.440635 4.511863 5.824030 37 H 6.602305 10.719408 7.273236 6.980182 10.046293 38 H 4.579061 12.509922 9.282995 8.875733 11.428764 39 H 2.669959 14.641908 11.625178 11.052199 13.128615 40 H 2.673748 13.297839 11.390769 10.282036 11.025890 41 H 4.598524 10.877564 8.957246 7.863248 8.907058 42 H 10.909294 4.576254 3.835928 4.515774 6.146463 43 H 10.730349 5.130598 2.773957 4.491783 7.245797 36 37 38 39 40 36 H 0.000000 37 H 5.545802 0.000000 38 H 6.611137 2.223245 0.000000 39 H 8.325002 4.670342 2.454836 0.000000 40 H 6.534615 6.327226 4.958168 4.301151 0.000000 41 H 4.102481 4.790657 4.297847 4.957805 2.483246 42 H 2.685039 7.109059 8.496829 10.408254 8.907235 43 H 3.328970 6.094430 7.701749 9.816303 9.079795 41 42 43 41 H 0.000000 42 H 6.544569 0.000000 43 H 6.708912 1.783912 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3180639 0.0584099 0.0553321 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.2827698934 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.000532 -0.000164 0.000021 Rot= 1.000000 -0.000001 -0.000003 -0.000024 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2658. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 763 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2658. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 3078 2934. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606644 A.U. after 8 cycles NFock= 8 Conv=0.81D-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 0.000000625 -0.000006714 0.000011138 2 9 0.000008095 -0.000003585 0.000010321 3 9 -0.000016430 -0.000021326 -0.000035903 4 8 -0.000127745 -0.000086096 0.000064933 5 1 0.000116521 0.000012194 -0.000026800 6 7 0.000057725 -0.000052682 -0.000008365 7 7 0.000058130 0.000040351 0.000017557 8 7 -0.000012316 -0.000007233 -0.000036636 9 7 -0.000001030 0.000008470 -0.000051316 10 7 -0.000013739 0.000005727 0.000014495 11 6 -0.000083664 -0.000000229 0.000039989 12 6 -0.000018061 0.000001987 -0.000035531 13 6 -0.000020487 -0.000000378 0.000012222 14 6 0.000033326 0.000089617 -0.000015665 15 6 -0.000015433 -0.000029595 0.000025135 16 6 0.000000494 0.000020228 -0.000010161 17 6 -0.000005901 -0.000049856 -0.000032230 18 6 -0.000005222 0.000055043 -0.000002240 19 6 0.000001339 -0.000021044 0.000011653 20 6 0.000024080 0.000060081 0.000022588 21 6 0.000006924 -0.000029371 -0.000029776 22 6 -0.000005735 0.000014362 0.000020176 23 6 -0.000000566 0.000006019 -0.000006712 24 6 0.000000079 -0.000032560 0.000030065 25 6 -0.000001115 0.000006568 0.000002796 26 6 0.000003502 -0.000025424 -0.000002911 27 6 -0.000004245 -0.000015349 0.000026337 28 6 -0.000009743 -0.000001081 0.000001670 29 6 -0.000003132 0.000026751 -0.000003171 30 6 0.000005946 0.000010142 0.000002929 31 6 0.000029676 -0.000012688 -0.000026697 32 1 -0.000003871 -0.000006398 0.000015550 33 1 0.000004411 0.000020877 -0.000004192 34 1 -0.000008828 0.000010736 -0.000002500 35 1 -0.000003239 -0.000008138 0.000010779 36 1 0.000007677 -0.000002854 0.000002277 37 1 0.000004549 0.000007390 -0.000008829 38 1 -0.000005716 0.000017075 0.000006567 39 1 0.000002913 0.000004236 -0.000012016 40 1 0.000003152 -0.000011023 -0.000005321 41 1 -0.000003203 -0.000003455 0.000009755 42 1 0.000005395 -0.000010867 0.000002840 43 1 -0.000005139 0.000020094 -0.000004801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127745 RMS 0.000028793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116029 RMS 0.000015216 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= -9.60D-07 DEPred=-9.16D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 5.00D-03 DXMaxT set to 8.48D-02 ITU= 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00236 0.00749 0.00919 0.01149 0.01195 Eigenvalues --- 0.01301 0.01476 0.01565 0.01673 0.01705 Eigenvalues --- 0.01742 0.01795 0.01835 0.01992 0.02046 Eigenvalues --- 0.02077 0.02078 0.02081 0.02139 0.02147 Eigenvalues --- 0.02174 0.02181 0.02182 0.02207 0.02212 Eigenvalues --- 0.02215 0.02241 0.02277 0.02284 0.02328 Eigenvalues --- 0.02330 0.02465 0.02507 0.02524 0.03159 Eigenvalues --- 0.03413 0.04488 0.05492 0.06839 0.07363 Eigenvalues --- 0.07934 0.08227 0.09451 0.12684 0.13541 Eigenvalues --- 0.15673 0.15968 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16009 0.16024 0.16048 Eigenvalues --- 0.16461 0.17274 0.20061 0.22031 0.22250 Eigenvalues --- 0.22967 0.23276 0.23443 0.23683 0.23733 Eigenvalues --- 0.23752 0.23987 0.24631 0.24905 0.24953 Eigenvalues --- 0.24998 0.25000 0.25207 0.25542 0.25879 Eigenvalues --- 0.26662 0.27902 0.28569 0.32063 0.34230 Eigenvalues --- 0.34429 0.34596 0.34948 0.35129 0.35310 Eigenvalues --- 0.35365 0.35384 0.35450 0.35513 0.35610 Eigenvalues --- 0.35801 0.35804 0.35891 0.36402 0.37440 Eigenvalues --- 0.39877 0.40985 0.41592 0.41709 0.42445 Eigenvalues --- 0.43761 0.44100 0.44571 0.45529 0.45609 Eigenvalues --- 0.46598 0.46713 0.46845 0.47186 0.48299 Eigenvalues --- 0.48884 0.49803 0.51671 0.52248 0.52510 Eigenvalues --- 0.53897 0.54094 0.54425 0.55913 0.57176 Eigenvalues --- 0.60077 0.64749 1.26749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-5.09462748D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50845 -0.22080 -0.08010 -0.21893 0.01138 Iteration 1 RMS(Cart)= 0.00133864 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35084 0.00000 0.00014 -0.00002 0.00013 3.35096 R2 3.20143 -0.00001 0.00013 -0.00007 0.00006 3.20148 R3 2.53410 -0.00001 -0.00013 0.00002 -0.00010 2.53400 R4 2.57258 -0.00004 0.00007 -0.00013 -0.00006 2.57251 R5 1.82583 -0.00012 0.00015 -0.00034 -0.00018 1.82564 R6 2.66203 0.00007 0.00025 0.00013 0.00038 2.66241 R7 2.56723 0.00002 -0.00001 0.00006 0.00005 2.56727 R8 2.49009 -0.00002 -0.00008 -0.00005 -0.00012 2.48997 R9 2.55144 -0.00002 0.00008 -0.00011 -0.00002 2.55142 R10 2.49363 -0.00001 -0.00003 -0.00001 -0.00004 2.49359 R11 2.54712 0.00001 0.00007 0.00001 0.00008 2.54721 R12 2.71900 0.00001 -0.00010 0.00007 -0.00003 2.71897 R13 2.52805 -0.00002 -0.00005 -0.00001 -0.00006 2.52798 R14 2.53791 0.00004 -0.00006 0.00012 0.00007 2.53797 R15 2.19536 0.00002 -0.00001 0.00002 0.00001 2.19537 R16 2.04362 -0.00002 0.00002 -0.00008 -0.00006 2.04355 R17 2.04164 -0.00002 0.00002 -0.00008 -0.00006 2.04158 R18 2.92158 -0.00001 -0.00011 -0.00004 -0.00014 2.92143 R19 2.05671 -0.00001 0.00001 -0.00004 -0.00003 2.05668 R20 2.06634 -0.00002 0.00003 -0.00007 -0.00005 2.06629 R21 2.96423 0.00002 -0.00021 0.00014 -0.00007 2.96416 R22 2.78631 -0.00003 0.00017 -0.00014 0.00003 2.78634 R23 2.64192 0.00001 0.00003 0.00002 0.00004 2.64196 R24 2.63656 0.00003 0.00011 0.00003 0.00014 2.63670 R25 2.62128 -0.00000 0.00002 -0.00002 0.00000 2.62128 R26 2.04752 -0.00001 0.00006 -0.00006 -0.00000 2.04752 R27 2.64274 0.00004 0.00005 0.00009 0.00014 2.64288 R28 2.59552 0.00000 -0.00008 0.00004 -0.00005 2.59548 R29 2.05747 -0.00001 0.00002 -0.00004 -0.00002 2.05745 R30 2.57705 -0.00001 -0.00004 -0.00000 -0.00005 2.57700 R31 2.61918 0.00001 -0.00007 0.00008 0.00001 2.61919 R32 2.05030 -0.00000 -0.00002 0.00000 -0.00001 2.05028 R33 2.63815 -0.00001 -0.00003 -0.00002 -0.00005 2.63809 R34 2.04340 -0.00001 0.00001 -0.00005 -0.00004 2.04336 R35 2.78015 0.00001 0.00000 0.00005 0.00006 2.78021 R36 2.64703 0.00001 -0.00001 0.00004 0.00003 2.64706 R37 2.64781 0.00001 0.00006 0.00000 0.00006 2.64787 R38 2.61782 0.00000 -0.00007 0.00003 -0.00004 2.61778 R39 2.05046 -0.00002 0.00003 -0.00008 -0.00005 2.05041 R40 2.64714 0.00001 0.00004 0.00000 0.00004 2.64718 R41 2.04956 -0.00001 0.00003 -0.00006 -0.00003 2.04953 R42 2.64752 0.00001 0.00001 0.00002 0.00003 2.64756 R43 2.70217 -0.00002 -0.00004 -0.00004 -0.00008 2.70209 R44 2.61724 -0.00001 -0.00006 0.00000 -0.00006 2.61719 R45 2.04981 -0.00001 0.00003 -0.00006 -0.00002 2.04978 R46 2.04901 -0.00001 0.00000 -0.00004 -0.00004 2.04898 A1 1.55422 0.00000 -0.00009 0.00006 -0.00003 1.55419 A2 1.89732 0.00002 -0.00020 0.00024 0.00004 1.89736 A3 1.78665 -0.00004 0.00015 -0.00035 -0.00021 1.78644 A4 1.78425 -0.00004 0.00010 -0.00032 -0.00022 1.78403 A5 1.91555 0.00002 -0.00007 0.00014 0.00007 1.91562 A6 2.10865 -0.00002 -0.00007 -0.00012 -0.00019 2.10846 A7 2.25802 0.00001 0.00014 -0.00001 0.00013 2.25815 A8 1.95943 0.00000 -0.00004 0.00008 0.00004 1.95947 A9 2.01244 0.00005 -0.00013 0.00040 0.00028 2.01272 A10 2.15035 -0.00002 0.00007 -0.00020 -0.00013 2.15022 A11 2.12038 -0.00002 0.00006 -0.00021 -0.00016 2.12022 A12 1.92586 0.00002 -0.00005 0.00013 0.00008 1.92594 A13 2.21580 -0.00000 -0.00003 0.00000 -0.00003 2.21578 A14 2.14152 -0.00002 0.00007 -0.00013 -0.00005 2.14146 A15 1.96069 0.00000 -0.00011 0.00007 -0.00004 1.96065 A16 1.87634 -0.00000 0.00009 -0.00008 0.00001 1.87635 A17 1.91152 0.00000 0.00000 0.00009 0.00010 1.91162 A18 1.91918 0.00000 0.00007 -0.00000 0.00006 1.91925 A19 1.88155 0.00000 -0.00007 0.00006 -0.00001 1.88154 A20 1.91454 -0.00001 0.00002 -0.00014 -0.00012 1.91442 A21 1.83791 0.00000 -0.00009 0.00007 -0.00002 1.83789 A22 1.94644 0.00002 -0.00007 0.00021 0.00014 1.94659 A23 1.95704 -0.00002 -0.00027 0.00002 -0.00025 1.95679 A24 1.92854 -0.00000 0.00029 -0.00003 0.00026 1.92880 A25 1.95319 0.00001 0.00028 -0.00014 0.00015 1.95334 A26 1.84299 -0.00001 -0.00013 -0.00013 -0.00026 1.84273 A27 2.09209 0.00002 0.00002 0.00013 0.00016 2.09224 A28 2.11849 -0.00001 0.00006 -0.00009 -0.00003 2.11846 A29 2.07075 -0.00002 -0.00009 -0.00004 -0.00013 2.07062 A30 2.08236 0.00002 0.00001 0.00010 0.00011 2.08247 A31 2.13239 -0.00000 0.00014 -0.00004 0.00010 2.13249 A32 2.06597 -0.00002 -0.00019 -0.00003 -0.00022 2.06575 A33 2.06885 -0.00001 0.00001 -0.00004 -0.00003 2.06882 A34 2.09060 0.00002 -0.00002 0.00010 0.00009 2.09068 A35 2.12171 -0.00001 0.00001 -0.00010 -0.00008 2.12162 A36 2.04979 -0.00001 0.00002 -0.00006 -0.00004 2.04975 A37 2.07669 -0.00000 -0.00000 -0.00002 -0.00002 2.07667 A38 2.15404 0.00001 -0.00002 0.00006 0.00005 2.15408 A39 2.13241 0.00002 -0.00002 0.00010 0.00008 2.13248 A40 2.06740 0.00000 -0.00001 0.00001 -0.00001 2.06740 A41 2.11106 0.00000 -0.00007 0.00007 -0.00001 2.11105 A42 2.10374 -0.00000 0.00008 -0.00008 0.00000 2.10375 A43 2.23108 0.00001 -0.00017 0.00028 0.00011 2.23120 A44 2.04408 -0.00000 0.00008 -0.00015 -0.00007 2.04401 A45 2.00792 -0.00000 0.00009 -0.00014 -0.00005 2.00787 A46 1.96538 -0.00000 0.00006 -0.00008 -0.00002 1.96536 A47 2.18981 -0.00000 -0.00007 0.00013 0.00006 2.18987 A48 2.12684 0.00000 -0.00000 -0.00004 -0.00004 2.12680 A49 1.94499 0.00001 -0.00000 0.00003 0.00003 1.94502 A50 2.10158 -0.00001 0.00009 -0.00007 0.00002 2.10160 A51 2.23656 -0.00000 -0.00008 0.00004 -0.00005 2.23652 A52 2.00069 -0.00001 0.00007 -0.00009 -0.00002 2.00067 A53 2.09217 0.00001 -0.00005 0.00007 0.00003 2.09220 A54 2.19025 0.00000 -0.00003 0.00002 -0.00000 2.19025 A55 2.12447 -0.00000 0.00003 -0.00003 -0.00000 2.12447 A56 2.08056 0.00000 -0.00000 0.00002 0.00002 2.08058 A57 2.07816 0.00000 -0.00003 0.00001 -0.00002 2.07814 A58 2.10665 -0.00000 0.00002 -0.00000 0.00001 2.10666 A59 2.10543 0.00001 -0.00001 0.00005 0.00003 2.10546 A60 2.07108 -0.00001 -0.00000 -0.00004 -0.00005 2.07103 A61 2.09061 -0.00001 0.00003 -0.00005 -0.00002 2.09060 A62 2.10156 -0.00000 -0.00001 -0.00001 -0.00002 2.10154 A63 2.09101 0.00001 -0.00003 0.00006 0.00004 2.09104 A64 2.09369 0.00001 -0.00006 0.00008 0.00002 2.09371 A65 2.09309 -0.00001 0.00003 -0.00005 -0.00002 2.09307 A66 2.09641 -0.00000 0.00004 -0.00003 0.00000 2.09641 A67 2.09103 -0.00001 0.00005 -0.00006 -0.00001 2.09102 A68 2.09072 0.00001 -0.00004 0.00007 0.00003 2.09075 A69 2.10143 -0.00000 -0.00001 -0.00001 -0.00002 2.10141 A70 2.10623 0.00000 -0.00001 0.00002 0.00001 2.10624 A71 2.07492 0.00000 -0.00002 0.00003 0.00001 2.07493 A72 2.10204 -0.00001 0.00003 -0.00005 -0.00002 2.10202 A73 3.14026 0.00000 -0.00050 0.00050 -0.00000 3.14026 A74 3.14164 -0.00002 0.00014 -0.00123 -0.00108 3.14056 D1 -0.00424 0.00000 0.00018 -0.00034 -0.00015 -0.00439 D2 3.08606 0.00000 -0.00003 -0.00006 -0.00009 3.08597 D3 -0.00259 -0.00000 -0.00015 0.00024 0.00009 -0.00251 D4 3.12858 0.00000 -0.00007 0.00018 0.00011 3.12869 D5 -2.88990 0.00001 0.00148 0.00099 0.00247 -2.88743 D6 -0.79761 0.00002 0.00174 0.00111 0.00285 -0.79476 D7 1.26517 0.00001 0.00135 0.00110 0.00245 1.26761 D8 0.00248 0.00003 -0.00022 0.00146 0.00123 0.00371 D9 3.13749 0.00000 -0.00003 0.00003 0.00001 3.13750 D10 -0.00563 -0.00002 0.00014 -0.00081 -0.00067 -0.00631 D11 3.13453 -0.00001 -0.00002 -0.00026 -0.00028 3.13426 D12 -0.00510 0.00002 -0.00011 0.00085 0.00073 -0.00436 D13 -3.10384 0.00002 -0.00011 0.00065 0.00053 -3.10330 D14 0.00161 -0.00003 0.00021 -0.00145 -0.00124 0.00037 D15 -3.13352 -0.00000 0.00002 -0.00005 -0.00004 -3.13356 D16 0.00713 0.00000 -0.00002 -0.00001 -0.00003 0.00711 D17 -3.13311 -0.00001 0.00013 -0.00053 -0.00040 -3.13351 D18 3.10111 0.00000 -0.00003 0.00021 0.00019 3.10130 D19 -0.03913 -0.00001 0.00012 -0.00030 -0.00019 -0.03932 D20 1.78463 0.00000 0.00024 0.00003 0.00028 1.78491 D21 -0.32907 -0.00000 0.00016 0.00005 0.00021 -0.32885 D22 -2.40825 0.00001 0.00009 0.00021 0.00030 -2.40795 D23 -1.30478 -0.00000 0.00025 -0.00022 0.00004 -1.30474 D24 2.86471 -0.00001 0.00017 -0.00020 -0.00003 2.86468 D25 0.78552 0.00000 0.00010 -0.00004 0.00006 0.78558 D26 0.01016 0.00000 -0.00016 0.00034 0.00018 0.01033 D27 -3.08225 -0.00000 0.00004 0.00007 0.00011 -3.08214 D28 -0.01245 -0.00000 0.00005 -0.00016 -0.00011 -0.01256 D29 3.14106 -0.00000 0.00006 -0.00017 -0.00011 3.14094 D30 1.14326 0.00002 0.00022 0.00051 0.00074 1.14400 D31 -0.96083 -0.00000 0.00020 0.00024 0.00044 -0.96039 D32 -3.00931 0.00000 -0.00000 0.00051 0.00050 -3.00880 D33 -3.05100 0.00002 0.00032 0.00046 0.00077 -3.05022 D34 1.12810 -0.00001 0.00029 0.00018 0.00047 1.12857 D35 -0.92038 -0.00000 0.00009 0.00045 0.00054 -0.91984 D36 -0.96439 0.00001 0.00033 0.00032 0.00065 -0.96374 D37 -3.06848 -0.00001 0.00031 0.00004 0.00035 -3.06813 D38 1.16623 -0.00001 0.00011 0.00031 0.00042 1.16664 D39 -0.05664 -0.00001 -0.00047 0.00029 -0.00018 -0.05682 D40 -3.13180 -0.00001 -0.00035 0.00020 -0.00015 -3.13195 D41 1.98131 0.00001 -0.00044 0.00048 0.00004 1.98135 D42 -1.09385 0.00001 -0.00032 0.00039 0.00007 -1.09378 D43 -2.18663 0.00001 -0.00002 0.00022 0.00020 -2.18643 D44 1.02139 0.00001 0.00010 0.00013 0.00023 1.02162 D45 0.10090 -0.00001 -0.00070 -0.00012 -0.00081 0.10009 D46 -3.02426 -0.00001 -0.00055 -0.00011 -0.00066 -3.02492 D47 -1.95996 -0.00000 -0.00059 -0.00013 -0.00072 -1.96068 D48 1.19806 -0.00000 -0.00044 -0.00012 -0.00056 1.19749 D49 2.22407 -0.00000 -0.00102 0.00007 -0.00095 2.22312 D50 -0.90110 -0.00000 -0.00087 0.00007 -0.00080 -0.90189 D51 -3.10173 -0.00000 0.00005 -0.00026 -0.00021 -3.10193 D52 -0.03683 0.00000 -0.00058 0.00022 -0.00036 -0.03719 D53 -0.02475 -0.00000 -0.00006 -0.00017 -0.00023 -0.02498 D54 3.04014 -0.00000 -0.00069 0.00030 -0.00039 3.03976 D55 0.06309 0.00001 0.00000 0.00064 0.00064 0.06374 D56 -3.12569 0.00001 -0.00017 0.00060 0.00043 -3.12526 D57 -3.01286 0.00001 0.00012 0.00054 0.00066 -3.01220 D58 0.08154 0.00001 -0.00005 0.00050 0.00045 0.08199 D59 -3.14010 0.00000 -0.00003 0.00024 0.00022 -3.13988 D60 -0.06720 -0.00000 0.00014 -0.00035 -0.00021 -0.06741 D61 0.07527 -0.00000 0.00056 -0.00021 0.00035 0.07562 D62 -3.13501 -0.00001 0.00073 -0.00080 -0.00007 -3.13509 D63 -3.11027 0.00000 0.00008 -0.00008 -0.00000 -3.11027 D64 0.10708 0.00000 0.00011 0.00005 0.00016 0.10725 D65 0.10086 0.00001 -0.00009 0.00052 0.00043 0.10129 D66 -2.96498 0.00001 -0.00006 0.00066 0.00060 -2.96438 D67 -0.04325 -0.00000 -0.00003 -0.00019 -0.00022 -0.04347 D68 3.01894 -0.00001 -0.00006 -0.00034 -0.00040 3.01854 D69 3.04580 -0.00001 -0.00007 -0.00037 -0.00044 3.04535 D70 -0.04741 -0.00000 0.00010 -0.00033 -0.00023 -0.04764 D71 0.08274 0.00000 0.00018 0.00012 0.00030 0.08303 D72 -3.11461 0.00000 -0.00005 0.00041 0.00036 -3.11425 D73 -3.07499 0.00000 0.00003 0.00011 0.00015 -3.07485 D74 0.01084 0.00000 -0.00020 0.00041 0.00021 0.01105 D75 0.00910 0.00000 0.00009 -0.00010 -0.00001 0.00909 D76 3.13801 0.00000 0.00008 -0.00009 -0.00001 3.13801 D77 -3.12107 -0.00000 0.00001 -0.00004 -0.00003 -3.12110 D78 0.00784 -0.00000 -0.00001 -0.00002 -0.00003 0.00781 D79 -3.05242 -0.00001 -0.00051 -0.00045 -0.00095 -3.05337 D80 0.08843 -0.00001 -0.00045 -0.00048 -0.00094 0.08749 D81 0.10247 -0.00001 -0.00050 -0.00046 -0.00096 0.10151 D82 -3.03987 -0.00001 -0.00044 -0.00050 -0.00094 -3.04081 D83 -3.13839 -0.00000 0.00002 -0.00003 -0.00001 -3.13840 D84 0.01148 -0.00000 0.00000 -0.00010 -0.00010 0.01138 D85 0.00394 -0.00000 -0.00003 0.00001 -0.00002 0.00392 D86 -3.12937 -0.00000 -0.00005 -0.00006 -0.00011 -3.12949 D87 3.13872 0.00000 -0.00002 0.00003 0.00001 3.13873 D88 -0.00204 0.00000 -0.00005 0.00007 0.00003 -0.00202 D89 -0.00360 0.00000 0.00003 -0.00000 0.00003 -0.00357 D90 3.13882 0.00000 0.00001 0.00004 0.00004 3.13887 D91 -0.00146 -0.00000 0.00002 -0.00002 -0.00000 -0.00147 D92 -3.14013 -0.00000 -0.00000 -0.00002 -0.00002 -3.14015 D93 3.13201 0.00000 0.00004 0.00005 0.00008 3.13210 D94 -0.00666 0.00000 0.00002 0.00005 0.00007 -0.00659 D95 -0.00141 0.00000 -0.00000 0.00003 0.00003 -0.00138 D96 -3.14156 0.00000 -0.00003 0.00007 0.00004 -3.14151 D97 3.13728 0.00000 0.00001 0.00003 0.00004 3.13733 D98 -0.00286 0.00000 -0.00001 0.00007 0.00006 -0.00281 D99 0.00174 -0.00000 0.00000 -0.00003 -0.00003 0.00172 D100 -3.14069 -0.00000 -0.00001 -0.00000 -0.00001 -3.14069 D101 -3.14130 -0.00000 0.00003 -0.00007 -0.00004 -3.14134 D102 -0.00054 -0.00000 0.00002 -0.00004 -0.00002 -0.00056 D103 0.00079 0.00000 -0.00002 0.00001 -0.00000 0.00078 D104 3.14154 -0.00000 0.00001 -0.00003 -0.00002 3.14152 D105 -3.13997 -0.00000 -0.00001 -0.00001 -0.00002 -3.13999 D106 0.00078 -0.00000 0.00002 -0.00005 -0.00003 0.00075 Item Value Threshold Converged? Maximum Force 0.000116 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.005667 0.000006 NO RMS Displacement 0.001339 0.000004 NO Predicted change in Energy=-2.513570D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188995 5.343805 7.724528 2 9 0 -0.326979 7.417428 1.476047 3 9 0 2.980259 10.162138 4.815309 4 8 0 2.738777 5.925098 5.047232 5 1 0 1.789073 5.750576 5.016729 6 7 0 5.122998 6.100866 1.593938 7 7 0 4.906147 8.155743 2.516251 8 7 0 4.747779 7.194924 3.451482 9 7 0 1.893732 7.712886 8.753134 10 7 0 -0.119539 9.174056 15.934910 11 6 0 5.128267 7.448780 1.424428 12 6 0 4.875166 5.979696 2.882369 13 6 0 4.433556 7.536820 4.813308 14 6 0 2.939770 7.316154 5.144805 15 6 0 2.031029 8.101290 4.135773 16 6 0 1.214868 7.400439 3.242872 17 6 0 0.451728 8.105319 2.323707 18 6 0 0.417285 9.503443 2.319828 19 6 0 1.261946 10.159796 3.181317 20 6 0 2.073343 9.493378 4.051475 21 6 0 2.589699 7.835329 6.479705 22 6 0 2.217694 7.112613 7.602352 23 6 0 1.740845 5.491668 9.351628 24 6 0 1.635734 6.830652 9.732342 25 6 0 1.262272 7.311032 11.071842 26 6 0 1.086661 6.431037 12.147437 27 6 0 0.731165 6.906106 13.399198 28 6 0 0.546323 8.280812 13.594986 29 6 0 0.722850 9.169691 12.526527 30 6 0 1.077909 8.684530 11.278869 31 6 0 0.179456 8.774493 14.885821 32 1 0 5.307667 7.924858 0.470176 33 1 0 4.778929 5.060374 3.441616 34 1 0 1.208175 6.318016 3.195014 35 1 0 -0.317066 10.011370 1.696825 36 1 0 2.607040 8.912101 6.611640 37 1 0 1.565260 4.610531 9.953277 38 1 0 1.233870 5.363815 12.018353 39 1 0 0.597741 6.220608 14.229001 40 1 0 0.579830 10.233706 12.681412 41 1 0 1.217112 9.363247 10.444835 42 1 0 4.695401 8.583398 4.956884 43 1 0 5.022235 6.913376 5.491814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047947 0.000000 3 F 5.683836 5.442602 0.000000 4 O 2.794294 4.937537 4.250248 0.000000 5 H 2.767233 4.448876 4.573989 0.966088 0.000000 6 N 6.838541 5.607983 5.609143 4.200076 4.790955 7 N 6.512762 5.386347 3.608369 4.009880 4.664051 8 N 5.313468 5.450231 3.713287 2.862685 3.645557 9 N 2.599567 7.614121 4.762966 4.200476 4.221651 10 N 9.349359 14.566657 11.585793 11.716111 11.600418 11 C 7.263712 5.455580 4.845030 4.599563 5.190255 12 C 5.573722 5.577376 4.981942 3.042001 3.759250 13 C 4.280488 5.815003 3.000728 2.350457 3.197709 14 C 3.332986 4.913419 2.865280 1.408885 1.947189 15 C 4.528558 3.619670 2.368523 2.463224 2.522000 16 C 5.026322 2.345047 3.635402 2.784717 2.489644 17 C 6.309749 1.340934 4.102689 4.171516 3.819120 18 C 7.046441 2.370095 3.637326 5.062867 4.820694 19 C 6.685354 3.599056 2.371189 4.857504 4.804979 20 C 5.542892 4.087045 1.361315 3.763902 3.875706 21 C 2.813866 5.806741 2.887350 2.392319 2.669738 22 C 1.773254 6.640774 4.201038 2.865372 2.953694 23 C 1.694153 8.367151 6.627792 4.439770 4.342892 24 C 2.558930 8.506641 6.089644 4.897651 4.840153 25 C 3.991654 9.727092 7.086925 6.355849 6.275105 26 C 4.686078 10.809713 8.441975 7.307419 7.197458 27 C 6.063656 11.980928 9.452160 8.645706 8.527614 28 C 6.766583 12.181000 9.303020 9.133474 9.029564 29 C 6.312382 11.237690 8.095909 8.398286 8.320111 30 C 5.002828 9.983715 6.897817 7.014717 6.951851 31 C 8.190969 13.487777 10.544443 10.557794 10.446718 32 H 8.307441 5.746172 5.413171 5.616732 6.146475 33 H 5.013126 5.957303 5.581239 2.736415 3.449145 34 H 4.735779 2.553478 4.532429 2.434716 1.994512 35 H 8.024943 2.603339 4.540928 6.104181 5.797581 36 H 3.761119 6.100559 2.220066 3.374451 3.634289 37 H 2.427767 9.128125 7.695536 5.212917 5.071420 38 H 4.398818 10.853285 8.829362 7.153763 7.034243 39 H 6.753446 12.842325 10.479965 9.432722 9.300869 40 H 7.146414 11.589388 8.224523 9.028060 8.961478 41 H 4.949802 9.306427 5.953023 6.578029 6.545447 42 H 4.943368 6.220933 2.335418 3.301984 4.058966 43 H 3.933931 6.707797 3.896380 2.527553 3.468594 6 7 8 9 10 6 N 0.000000 7 N 2.262787 0.000000 8 N 2.188201 1.350152 0.000000 9 N 8.017533 6.940423 6.043292 0.000000 10 N 15.575371 14.365059 13.544140 7.600408 0.000000 11 C 1.358542 1.319550 2.078020 8.015104 15.526434 12 C 1.317633 2.206849 1.347923 6.808727 14.335963 13 C 3.591885 2.425465 1.438818 4.690835 12.128531 14 C 4.341897 3.388340 2.480108 3.777780 11.368269 15 C 4.474694 3.300321 2.944568 4.635701 12.041404 16 C 4.436367 3.837187 3.545027 5.560708 12.884650 17 C 5.135285 4.458863 4.533956 6.600827 13.665044 18 C 5.852195 4.690923 5.036178 6.839110 13.629643 19 C 5.822577 4.211738 4.584156 6.118143 12.866015 20 C 5.181604 3.488690 3.577078 5.030707 12.088290 21 C 5.770328 4.601909 3.773269 2.380722 9.926382 22 C 6.750219 5.846737 4.861875 1.337751 8.896276 23 C 8.484799 7.989919 6.837723 2.305511 7.769210 24 C 8.884098 8.032648 7.019025 1.343037 6.858891 25 C 10.305356 9.337532 8.380461 2.436522 5.387921 26 C 11.303865 10.503468 9.466094 3.716961 4.829496 27 C 12.621441 11.723080 10.731899 4.856786 3.506727 28 C 13.027788 11.906388 11.032772 5.057824 2.591622 29 C 12.177869 10.896499 10.122065 4.210908 3.510942 30 C 10.809067 9.576977 8.772391 2.826481 4.832416 31 C 14.431252 13.256346 12.414053 6.455665 1.161739 32 H 2.150324 2.097844 3.120011 8.961432 16.436942 33 H 2.148236 3.233232 2.134800 6.600939 14.035661 34 H 4.235143 4.184848 3.655618 5.771339 13.123443 35 H 6.700517 5.603281 6.055068 7.743523 14.264052 36 H 6.277772 4.757119 4.185458 2.555958 9.717316 37 H 9.206364 8.890411 7.686407 3.342580 7.710010 38 H 11.150649 10.562691 9.438845 4.076176 5.629305 39 H 13.421516 12.629158 11.589953 5.821650 3.485323 40 H 12.674889 11.241239 10.573438 4.848943 3.492452 41 H 10.209674 8.827768 8.128605 2.458325 5.653614 42 H 4.201810 2.486764 2.048618 4.797776 12.002066 43 H 3.982934 3.226597 2.077871 4.589439 11.857773 11 12 13 14 15 11 C 0.000000 12 C 2.085153 0.000000 13 C 3.460475 2.519559 0.000000 14 C 4.318370 3.263510 1.545956 0.000000 15 C 4.167738 3.763149 2.559260 1.568564 0.000000 16 C 4.315527 3.942874 3.583968 2.568997 1.398065 17 C 4.807261 4.939350 4.730355 3.843401 2.403704 18 C 5.216966 5.710162 5.120106 4.373519 2.804971 19 C 5.038323 5.533350 4.427472 3.841443 2.395814 20 C 4.518220 4.643596 3.158974 2.585802 1.395281 21 C 5.670060 4.648393 2.503157 1.474466 2.424225 22 C 6.837485 5.533886 3.587306 2.569506 3.609639 23 C 8.839990 7.205099 5.659478 4.739570 5.839476 24 C 9.033344 7.624970 5.702927 4.793924 5.752596 25 C 10.394109 9.049471 7.019777 6.159853 7.023144 26 C 11.504491 10.019878 8.137193 7.297554 8.238224 27 C 12.768090 11.341722 9.371393 8.554594 9.430226 28 C 13.031078 11.781094 9.632340 8.835423 9.576706 29 C 12.067553 10.973950 8.713745 7.927178 8.559064 30 C 10.725786 9.603983 7.374353 6.554823 7.229967 31 C 14.403380 13.188762 11.003850 10.229050 10.929092 32 H 1.081402 3.128800 4.447183 5.275378 4.919764 33 H 3.145722 1.080357 2.851948 3.372225 4.156918 34 H 4.447553 3.695813 3.808864 2.792202 2.177655 35 H 6.024344 6.679759 6.197118 5.455249 3.887213 36 H 5.950216 5.258408 2.908876 2.193025 2.668168 37 H 9.669123 7.926400 6.573399 5.686042 6.800418 38 H 11.478008 9.854164 8.177568 7.346250 8.382381 39 H 13.637858 12.128498 10.251886 9.444995 10.366510 40 H 12.456476 11.513807 9.166868 8.419137 8.926429 41 H 10.016490 9.056526 6.737614 5.937041 6.485312 42 H 3.735369 3.333945 1.088348 2.173353 2.829405 43 H 4.103844 2.775354 1.093433 2.149257 3.492463 16 17 18 19 20 16 C 0.000000 17 C 1.387120 0.000000 18 C 2.431209 1.398554 0.000000 19 C 2.760446 2.369140 1.373468 0.000000 20 C 2.402336 2.746184 2.396087 1.363691 0.000000 21 C 3.543499 4.681468 4.980620 4.247993 2.985307 22 C 4.482586 5.654043 6.071459 5.453837 4.277571 23 C 6.421601 7.608198 8.203193 7.752000 6.649501 24 C 6.528017 7.610159 7.973318 7.357911 6.289186 25 C 7.829625 8.821437 9.061922 8.389032 7.396353 26 C 8.958095 9.985592 10.318413 9.712141 8.711836 27 C 10.179848 11.143729 11.384073 10.736542 9.791596 28 C 10.410970 11.273043 11.341988 10.605999 9.740674 29 C 9.463540 10.261771 10.216725 9.412964 8.588080 30 C 8.139097 8.995694 9.020613 8.232899 7.340324 31 C 11.769383 12.582871 12.589365 11.835805 11.022099 32 H 4.971304 5.200796 5.461591 5.358459 5.074131 33 H 4.268247 5.407964 6.326390 6.200083 5.229115 34 H 1.083501 2.127402 3.396823 3.842181 3.400731 35 H 3.399124 2.148734 1.088757 2.172331 3.395106 36 H 3.946121 4.866481 4.854314 3.890133 2.679022 37 H 7.275706 8.465450 9.139364 8.760467 7.676693 38 H 9.008734 10.105136 10.576613 10.054623 9.012722 39 H 11.066521 12.054439 12.354675 11.747753 10.792149 40 H 9.875056 10.574900 10.388558 9.524839 8.789453 41 H 7.464644 8.253541 8.165484 7.307202 6.451754 42 H 4.056026 5.017066 5.109093 4.174481 2.919421 43 H 4.448710 5.687457 6.162427 5.478815 4.174560 21 22 23 24 25 21 C 0.000000 22 C 1.386017 0.000000 23 C 3.802794 2.432039 0.000000 24 C 3.535402 2.225991 1.396019 0.000000 25 C 4.808812 3.604104 2.549168 1.471224 0.000000 26 C 6.029456 4.733030 3.021079 2.508756 1.400762 27 C 7.224748 5.987974 4.404874 3.777535 2.421286 28 C 7.416270 6.330074 5.216541 4.267295 2.796303 29 C 6.467588 5.541988 4.964288 3.756585 2.421094 30 C 5.102805 4.157741 3.787890 2.477858 1.401194 31 C 8.795117 7.743719 6.621342 5.697158 4.226185 32 H 6.596197 7.815089 9.875364 10.023377 11.363861 33 H 4.660804 5.299371 6.659145 7.251675 8.697856 34 H 3.872990 4.590767 6.234620 6.571321 7.939360 35 H 6.005030 7.050039 9.124621 8.860018 9.883171 36 H 1.084963 2.090756 4.467347 3.874874 4.925975 37 H 4.849175 3.494700 1.081302 2.232199 2.938655 38 H 6.214763 4.850492 2.717498 2.745716 2.165258 39 H 8.162524 6.879854 5.062293 4.655054 3.405625 40 H 6.946434 6.182287 5.909513 4.625227 3.405652 41 H 4.465510 3.761148 4.056911 2.664007 2.146338 42 H 2.704177 3.911617 6.132044 5.936217 7.127272 43 H 2.782652 3.515610 5.261837 5.427458 6.740338 26 27 28 29 30 26 C 0.000000 27 C 1.385270 0.000000 28 C 2.410193 1.400826 0.000000 29 C 2.788601 2.425992 1.401026 0.000000 30 C 2.415102 2.789053 2.410388 1.384955 0.000000 31 C 3.716659 2.450571 1.429884 2.453105 3.718254 32 H 12.506271 13.752885 13.966308 12.958617 11.631672 33 H 9.555254 10.906171 11.461985 10.764473 9.394391 34 H 8.953961 10.232242 10.604247 9.769582 8.424136 35 H 11.135732 12.152653 12.054315 10.912025 9.773536 36 H 6.253981 7.322149 7.308365 6.213084 4.916610 37 H 2.890958 4.223713 5.269842 5.302566 4.311864 38 H 1.085033 2.130283 3.386349 3.873509 3.405629 39 H 2.148542 1.084566 2.156168 3.407516 3.873597 40 H 3.873280 3.407497 2.156278 1.084699 2.148292 41 H 3.393189 3.873235 3.397805 2.148302 1.084273 42 H 8.328248 9.476346 9.587660 8.568804 7.284502 43 H 7.747174 8.996669 9.357621 8.547681 7.223897 31 32 33 34 35 31 C 0.000000 32 H 15.324205 0.000000 33 H 12.880981 4.161044 0.000000 34 H 11.990309 5.178080 3.793779 0.000000 35 H 13.256168 6.123383 7.316134 4.267528 0.000000 36 H 8.624046 6.781270 5.440768 4.512143 5.823589 37 H 6.602198 10.720055 7.275421 6.979766 10.043963 38 H 4.578961 12.510602 9.285470 8.874823 11.425371 39 H 2.669964 14.642170 11.627388 11.051289 13.124869 40 H 2.673765 13.296523 11.391647 10.281984 11.023384 41 H 4.598447 10.876370 8.958032 7.863424 8.905136 42 H 10.909357 4.575926 3.835976 4.516292 6.147513 43 H 10.731431 5.130441 2.774189 4.491859 7.246215 36 37 38 39 40 36 H 0.000000 37 H 5.545750 0.000000 38 H 6.611239 2.223015 0.000000 39 H 8.324999 4.670145 2.454734 0.000000 40 H 6.534398 6.327234 4.958150 4.301198 0.000000 41 H 4.102294 4.790736 4.297872 4.957794 2.483164 42 H 2.684682 7.109528 8.497779 10.408926 8.906727 43 H 3.328975 6.095770 7.703802 9.818070 9.080191 41 42 43 41 H 0.000000 42 H 6.544025 0.000000 43 H 6.709191 1.783800 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3180261 0.0584130 0.0553382 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.2899404502 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.001214 -0.000840 0.000597 Rot= 1.000000 0.000017 0.000000 -0.000043 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 4.44D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2019 773. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3063 2935. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606658 A.U. after 9 cycles NFock= 9 Conv=0.72D-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 0.000003083 0.000025745 0.000012425 2 9 -0.000003244 -0.000013537 -0.000021287 3 9 -0.000017343 -0.000020875 -0.000013428 4 8 -0.000024278 0.000034348 0.000026613 5 1 0.000027310 0.000001209 -0.000003929 6 7 -0.000086348 0.000036627 -0.000044059 7 7 -0.000088895 -0.000060804 -0.000036065 8 7 0.000031881 -0.000024395 0.000023564 9 7 0.000009688 0.000008645 -0.000003193 10 7 0.000027540 0.000004939 0.000011986 11 6 0.000135040 0.000048173 -0.000059383 12 6 0.000011330 0.000013811 0.000083349 13 6 -0.000017249 -0.000012178 0.000024876 14 6 -0.000002727 -0.000029327 0.000022336 15 6 0.000000409 0.000003022 0.000007113 16 6 0.000002280 0.000010917 -0.000010151 17 6 0.000001439 0.000012529 0.000021740 18 6 0.000000976 -0.000005670 -0.000004739 19 6 -0.000008551 0.000004325 0.000004788 20 6 0.000033177 0.000006688 0.000013300 21 6 0.000005714 -0.000026537 -0.000044455 22 6 -0.000016323 -0.000025239 0.000009447 23 6 0.000004470 0.000003844 -0.000037352 24 6 -0.000009099 0.000002832 0.000027356 25 6 -0.000000317 0.000018269 -0.000002593 26 6 0.000003330 -0.000007450 -0.000026180 27 6 -0.000003128 0.000017946 0.000025196 28 6 0.000030986 -0.000012307 -0.000013133 29 6 -0.000004760 0.000012184 0.000024189 30 6 0.000010629 -0.000032616 -0.000017954 31 6 -0.000055020 -0.000004452 -0.000007328 32 1 -0.000000030 0.000002465 -0.000013418 33 1 0.000000207 0.000002093 0.000014120 34 1 -0.000009882 0.000001307 0.000006211 35 1 -0.000005135 -0.000003406 0.000004340 36 1 0.000002729 0.000007955 0.000004151 37 1 0.000004062 -0.000007337 -0.000004000 38 1 -0.000002306 0.000000409 0.000000225 39 1 0.000001629 0.000001487 -0.000000819 40 1 0.000001944 -0.000003760 0.000000282 41 1 -0.000000535 0.000002175 -0.000002675 42 1 0.000004175 0.000002601 -0.000006968 43 1 0.000001142 0.000003346 0.000005506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135040 RMS 0.000025567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081840 RMS 0.000015650 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= -1.40D-07 DEPred=-2.51D-07 R= 5.56D-01 Trust test= 5.56D-01 RLast= 6.38D-03 DXMaxT set to 8.48D-02 ITU= 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00235 0.00415 0.00927 0.01149 0.01197 Eigenvalues --- 0.01303 0.01476 0.01565 0.01697 0.01730 Eigenvalues --- 0.01795 0.01814 0.01878 0.01995 0.02047 Eigenvalues --- 0.02054 0.02078 0.02079 0.02140 0.02147 Eigenvalues --- 0.02180 0.02181 0.02183 0.02211 0.02213 Eigenvalues --- 0.02215 0.02254 0.02280 0.02297 0.02329 Eigenvalues --- 0.02329 0.02471 0.02509 0.02524 0.03163 Eigenvalues --- 0.04422 0.05109 0.05537 0.06724 0.07354 Eigenvalues --- 0.07957 0.08203 0.09452 0.12638 0.13484 Eigenvalues --- 0.15734 0.15967 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.16018 0.16058 Eigenvalues --- 0.16476 0.17217 0.20014 0.22038 0.22254 Eigenvalues --- 0.22963 0.23207 0.23485 0.23697 0.23737 Eigenvalues --- 0.23819 0.23975 0.24801 0.24924 0.24950 Eigenvalues --- 0.24998 0.25011 0.25328 0.25515 0.25875 Eigenvalues --- 0.26926 0.27902 0.28735 0.32993 0.34252 Eigenvalues --- 0.34401 0.34670 0.34946 0.35119 0.35295 Eigenvalues --- 0.35362 0.35377 0.35442 0.35516 0.35622 Eigenvalues --- 0.35794 0.35813 0.35894 0.36306 0.38500 Eigenvalues --- 0.40455 0.41109 0.41701 0.42163 0.42480 Eigenvalues --- 0.43716 0.44164 0.44527 0.45523 0.45848 Eigenvalues --- 0.46494 0.46714 0.46840 0.47032 0.48467 Eigenvalues --- 0.49279 0.49781 0.51664 0.52333 0.52903 Eigenvalues --- 0.53428 0.54110 0.54494 0.56035 0.57430 Eigenvalues --- 0.60268 0.68691 1.26737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-3.99671862D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86108 0.65890 -0.29458 -0.11074 -0.09594 RFO-DIIS coefs: -0.01871 Iteration 1 RMS(Cart)= 0.00086635 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35096 -0.00003 0.00011 -0.00015 -0.00004 3.35093 R2 3.20148 -0.00003 0.00010 -0.00015 -0.00005 3.20144 R3 2.53400 0.00002 -0.00009 0.00009 0.00000 2.53400 R4 2.57251 -0.00003 0.00005 -0.00003 0.00002 2.57254 R5 1.82564 -0.00003 0.00014 -0.00019 -0.00005 1.82559 R6 2.66241 -0.00004 0.00016 -0.00012 0.00003 2.66244 R7 2.56727 0.00000 -0.00001 0.00002 0.00001 2.56728 R8 2.48997 0.00008 -0.00007 0.00011 0.00004 2.49000 R9 2.55142 0.00004 0.00004 -0.00001 0.00003 2.55145 R10 2.49359 0.00001 -0.00002 0.00002 0.00000 2.49359 R11 2.54721 -0.00005 0.00006 -0.00009 -0.00003 2.54718 R12 2.71897 0.00003 -0.00008 0.00010 0.00002 2.71899 R13 2.52798 0.00000 -0.00003 0.00003 0.00000 2.52799 R14 2.53797 0.00001 -0.00004 0.00003 -0.00001 2.53796 R15 2.19537 0.00001 -0.00001 0.00001 0.00000 2.19537 R16 2.04355 0.00001 0.00001 -0.00000 0.00001 2.04356 R17 2.04158 0.00001 0.00002 -0.00002 -0.00000 2.04158 R18 2.92143 -0.00000 -0.00007 0.00004 -0.00004 2.92140 R19 2.05668 0.00000 0.00001 -0.00001 -0.00000 2.05668 R20 2.06629 0.00000 0.00002 -0.00003 -0.00000 2.06628 R21 2.96416 -0.00001 -0.00016 0.00007 -0.00009 2.96407 R22 2.78634 -0.00005 0.00015 -0.00018 -0.00003 2.78631 R23 2.64196 0.00000 0.00001 0.00001 0.00002 2.64198 R24 2.63670 -0.00001 0.00007 -0.00006 0.00001 2.63670 R25 2.62128 -0.00001 0.00001 -0.00002 -0.00001 2.62127 R26 2.04752 -0.00000 0.00005 -0.00004 0.00000 2.04752 R27 2.64288 -0.00001 0.00003 -0.00002 0.00001 2.64289 R28 2.59548 0.00001 -0.00006 0.00009 0.00003 2.59551 R29 2.05745 -0.00000 0.00002 -0.00002 0.00000 2.05745 R30 2.57700 0.00001 -0.00003 0.00004 0.00001 2.57701 R31 2.61919 -0.00001 -0.00002 -0.00000 -0.00003 2.61917 R32 2.05028 0.00001 -0.00001 0.00002 0.00001 2.05029 R33 2.63809 0.00001 -0.00003 0.00005 0.00002 2.63812 R34 2.04336 0.00000 0.00001 -0.00001 -0.00000 2.04336 R35 2.78021 -0.00001 0.00000 -0.00000 -0.00000 2.78021 R36 2.64706 -0.00000 -0.00001 0.00001 -0.00000 2.64706 R37 2.64787 -0.00002 0.00004 -0.00005 -0.00001 2.64787 R38 2.61778 0.00002 -0.00005 0.00006 0.00001 2.61779 R39 2.05041 -0.00000 0.00003 -0.00004 -0.00001 2.05041 R40 2.64718 -0.00001 0.00002 -0.00003 -0.00001 2.64717 R41 2.04953 -0.00000 0.00002 -0.00003 -0.00001 2.04953 R42 2.64756 -0.00001 0.00001 -0.00001 0.00000 2.64756 R43 2.70209 0.00001 -0.00002 0.00002 -0.00000 2.70209 R44 2.61719 0.00002 -0.00004 0.00005 0.00001 2.61719 R45 2.04978 -0.00000 0.00003 -0.00003 -0.00001 2.04978 R46 2.04898 0.00000 0.00000 -0.00001 -0.00000 2.04898 A1 1.55419 -0.00000 -0.00004 0.00003 -0.00001 1.55418 A2 1.89736 0.00001 -0.00016 0.00019 0.00003 1.89739 A3 1.78644 0.00004 0.00006 -0.00000 0.00006 1.78650 A4 1.78403 0.00006 0.00001 0.00008 0.00009 1.78412 A5 1.91562 -0.00002 -0.00002 -0.00002 -0.00005 1.91558 A6 2.10846 0.00003 -0.00007 0.00010 0.00003 2.10849 A7 2.25815 -0.00001 0.00009 -0.00007 0.00001 2.25816 A8 1.95947 -0.00001 -0.00000 -0.00001 -0.00001 1.95945 A9 2.01272 -0.00007 -0.00003 -0.00007 -0.00009 2.01262 A10 2.15022 0.00003 0.00002 0.00002 0.00004 2.15027 A11 2.12022 0.00004 0.00001 0.00005 0.00006 2.12027 A12 1.92594 -0.00001 -0.00003 0.00002 -0.00000 1.92594 A13 2.21578 0.00002 -0.00004 0.00008 0.00004 2.21582 A14 2.14146 -0.00001 0.00006 -0.00010 -0.00003 2.14143 A15 1.96065 0.00000 -0.00008 0.00007 -0.00002 1.96064 A16 1.87635 -0.00001 0.00008 -0.00012 -0.00004 1.87632 A17 1.91162 0.00000 -0.00002 0.00007 0.00005 1.91166 A18 1.91925 0.00000 0.00005 -0.00004 0.00002 1.91926 A19 1.88154 -0.00000 -0.00006 0.00006 0.00001 1.88154 A20 1.91442 -0.00000 0.00003 -0.00005 -0.00002 1.91440 A21 1.83789 0.00000 -0.00010 0.00015 0.00004 1.83793 A22 1.94659 0.00001 -0.00014 0.00024 0.00010 1.94669 A23 1.95679 -0.00001 -0.00006 -0.00006 -0.00013 1.95667 A24 1.92880 -0.00001 0.00019 -0.00011 0.00009 1.92889 A25 1.95334 0.00001 0.00020 -0.00014 0.00006 1.95340 A26 1.84273 -0.00001 -0.00008 -0.00008 -0.00015 1.84258 A27 2.09224 0.00001 -0.00002 0.00013 0.00011 2.09235 A28 2.11846 -0.00002 0.00006 -0.00011 -0.00004 2.11842 A29 2.07062 0.00000 -0.00004 -0.00002 -0.00006 2.07056 A30 2.08247 0.00000 0.00000 0.00000 0.00001 2.08248 A31 2.13249 -0.00000 0.00008 -0.00001 0.00007 2.13256 A32 2.06575 -0.00000 -0.00011 0.00003 -0.00008 2.06567 A33 2.06882 -0.00000 0.00001 -0.00003 -0.00001 2.06881 A34 2.09068 0.00000 -0.00002 0.00003 0.00002 2.09070 A35 2.12162 -0.00000 0.00001 -0.00001 -0.00000 2.12162 A36 2.04975 0.00000 0.00001 0.00004 0.00005 2.04980 A37 2.07667 -0.00000 0.00000 -0.00005 -0.00005 2.07663 A38 2.15408 0.00000 -0.00002 0.00001 -0.00001 2.15408 A39 2.13248 -0.00000 -0.00000 -0.00012 -0.00012 2.13237 A40 2.06740 -0.00001 0.00001 -0.00009 -0.00008 2.06731 A41 2.11105 0.00001 -0.00005 0.00003 -0.00002 2.11103 A42 2.10375 -0.00000 0.00004 0.00007 0.00011 2.10385 A43 2.23120 -0.00003 -0.00002 -0.00004 -0.00006 2.23113 A44 2.04401 0.00002 0.00001 0.00000 0.00001 2.04402 A45 2.00787 0.00001 0.00001 0.00003 0.00005 2.00792 A46 1.96536 0.00002 0.00001 0.00002 0.00003 1.96538 A47 2.18987 -0.00003 0.00002 -0.00007 -0.00005 2.18981 A48 2.12680 0.00002 -0.00003 0.00006 0.00003 2.12683 A49 1.94502 0.00001 -0.00001 0.00004 0.00003 1.94505 A50 2.10160 -0.00001 0.00007 -0.00009 -0.00002 2.10158 A51 2.23652 0.00000 -0.00006 0.00006 -0.00000 2.23651 A52 2.00067 -0.00001 0.00005 -0.00007 -0.00002 2.00065 A53 2.09220 -0.00000 -0.00003 0.00005 0.00001 2.09221 A54 2.19025 0.00001 -0.00002 0.00003 0.00001 2.19026 A55 2.12447 0.00000 0.00003 -0.00002 0.00001 2.12447 A56 2.08058 -0.00000 -0.00000 -0.00000 -0.00000 2.08057 A57 2.07814 0.00000 -0.00002 0.00002 -0.00000 2.07814 A58 2.10666 -0.00000 0.00002 -0.00002 -0.00000 2.10666 A59 2.10546 0.00000 -0.00002 0.00003 0.00001 2.10548 A60 2.07103 0.00000 0.00000 -0.00001 -0.00001 2.07102 A61 2.09060 -0.00000 0.00003 -0.00003 -0.00000 2.09059 A62 2.10154 0.00000 -0.00000 0.00000 -0.00000 2.10154 A63 2.09104 -0.00000 -0.00002 0.00003 0.00000 2.09105 A64 2.09371 0.00000 -0.00005 0.00006 0.00000 2.09371 A65 2.09307 -0.00000 0.00002 -0.00002 -0.00000 2.09307 A66 2.09641 -0.00000 0.00003 -0.00003 -0.00000 2.09641 A67 2.09102 -0.00000 0.00004 -0.00004 -0.00001 2.09101 A68 2.09075 0.00000 -0.00004 0.00004 0.00000 2.09076 A69 2.10141 0.00000 -0.00000 0.00000 0.00000 2.10142 A70 2.10624 0.00000 -0.00001 0.00001 0.00000 2.10624 A71 2.07493 -0.00000 -0.00002 0.00002 0.00000 2.07493 A72 2.10202 -0.00000 0.00003 -0.00003 -0.00001 2.10201 A73 3.14026 0.00000 -0.00006 0.00006 -0.00000 3.14026 A74 3.14056 0.00005 0.00037 0.00078 0.00115 3.14171 D1 -0.00439 0.00001 -0.00005 0.00021 0.00015 -0.00424 D2 3.08597 0.00001 -0.00018 0.00038 0.00020 3.08617 D3 -0.00251 -0.00000 0.00008 -0.00022 -0.00014 -0.00264 D4 3.12869 -0.00000 0.00000 0.00001 0.00001 3.12870 D5 -2.88743 0.00001 0.00108 -0.00022 0.00086 -2.88657 D6 -0.79476 0.00001 0.00117 -0.00013 0.00104 -0.79372 D7 1.26761 -0.00000 0.00094 -0.00010 0.00083 1.26845 D8 0.00371 -0.00006 -0.00061 -0.00014 -0.00075 0.00296 D9 3.13750 0.00000 0.00002 0.00001 0.00003 3.13752 D10 -0.00631 0.00003 0.00033 0.00010 0.00043 -0.00588 D11 3.13426 0.00002 0.00012 0.00012 0.00024 3.13450 D12 -0.00436 -0.00003 -0.00038 -0.00004 -0.00042 -0.00478 D13 -3.10330 -0.00002 -0.00029 -0.00003 -0.00033 -3.10363 D14 0.00037 0.00005 0.00062 0.00011 0.00073 0.00111 D15 -3.13356 -0.00000 0.00000 -0.00003 -0.00003 -3.13359 D16 0.00711 -0.00000 0.00003 -0.00004 -0.00002 0.00709 D17 -3.13351 0.00001 0.00022 -0.00006 0.00016 -3.13335 D18 3.10130 -0.00001 -0.00007 -0.00004 -0.00012 3.10118 D19 -0.03932 0.00000 0.00012 -0.00006 0.00006 -0.03926 D20 1.78491 -0.00000 0.00014 -0.00016 -0.00002 1.78489 D21 -0.32885 -0.00001 0.00007 -0.00008 -0.00001 -0.32887 D22 -2.40795 -0.00000 0.00000 0.00000 0.00001 -2.40795 D23 -1.30474 0.00000 0.00025 -0.00016 0.00009 -1.30465 D24 2.86468 0.00000 0.00018 -0.00008 0.00010 2.86478 D25 0.78558 0.00001 0.00011 0.00001 0.00012 0.78570 D26 0.01033 -0.00001 0.00001 -0.00013 -0.00013 0.01021 D27 -3.08214 -0.00001 0.00012 -0.00029 -0.00017 -3.08231 D28 -0.01256 0.00000 0.00006 -0.00004 0.00002 -0.01254 D29 3.14094 0.00000 0.00000 0.00002 0.00002 3.14097 D30 1.14400 0.00001 -0.00017 0.00025 0.00008 1.14408 D31 -0.96039 -0.00000 -0.00005 -0.00007 -0.00012 -0.96051 D32 -3.00880 0.00000 -0.00020 0.00018 -0.00002 -3.00882 D33 -3.05022 0.00000 -0.00009 0.00012 0.00003 -3.05019 D34 1.12857 -0.00001 0.00003 -0.00020 -0.00016 1.12841 D35 -0.91984 -0.00000 -0.00012 0.00006 -0.00006 -0.91991 D36 -0.96374 0.00000 -0.00006 0.00008 0.00002 -0.96371 D37 -3.06813 -0.00001 0.00006 -0.00024 -0.00017 -3.06830 D38 1.16664 -0.00000 -0.00009 0.00002 -0.00007 1.16657 D39 -0.05682 -0.00001 -0.00021 0.00032 0.00011 -0.05671 D40 -3.13195 -0.00001 -0.00018 0.00023 0.00006 -3.13189 D41 1.98135 0.00000 -0.00030 0.00058 0.00028 1.98163 D42 -1.09378 0.00000 -0.00027 0.00050 0.00023 -1.09355 D43 -2.18643 0.00001 -0.00000 0.00031 0.00030 -2.18613 D44 1.02162 0.00001 0.00003 0.00022 0.00025 1.02187 D45 0.10009 -0.00001 -0.00027 -0.00037 -0.00064 0.09945 D46 -3.02492 -0.00000 -0.00020 -0.00027 -0.00047 -3.02540 D47 -1.96068 -0.00001 -0.00023 -0.00041 -0.00065 -1.96132 D48 1.19749 -0.00001 -0.00017 -0.00032 -0.00048 1.19701 D49 2.22312 -0.00001 -0.00053 -0.00015 -0.00068 2.22243 D50 -0.90189 -0.00000 -0.00046 -0.00006 -0.00052 -0.90242 D51 -3.10193 -0.00000 0.00005 -0.00014 -0.00009 -3.10202 D52 -0.03719 0.00000 -0.00039 0.00028 -0.00012 -0.03731 D53 -0.02498 -0.00000 0.00002 -0.00006 -0.00004 -0.02502 D54 3.03976 0.00000 -0.00043 0.00036 -0.00007 3.03969 D55 0.06374 0.00000 -0.00005 0.00015 0.00011 0.06384 D56 -3.12526 0.00001 -0.00013 0.00035 0.00022 -3.12504 D57 -3.01220 -0.00000 -0.00001 0.00006 0.00005 -3.01215 D58 0.08199 0.00000 -0.00010 0.00026 0.00016 0.08215 D59 -3.13988 -0.00001 0.00001 -0.00008 -0.00008 -3.13996 D60 -0.06741 -0.00000 0.00008 -0.00017 -0.00009 -0.06749 D61 0.07562 -0.00001 0.00043 -0.00049 -0.00006 0.07557 D62 -3.13509 -0.00001 0.00050 -0.00057 -0.00007 -3.13516 D63 -3.11027 0.00001 -0.00002 0.00012 0.00009 -3.11017 D64 0.10725 0.00001 0.00004 0.00012 0.00016 0.10741 D65 0.10129 0.00000 -0.00010 0.00021 0.00011 0.10140 D66 -2.96438 0.00000 -0.00003 0.00021 0.00018 -2.96420 D67 -0.04347 0.00000 0.00002 -0.00001 0.00001 -0.04346 D68 3.01854 -0.00000 -0.00005 -0.00002 -0.00006 3.01848 D69 3.04535 -0.00000 -0.00001 -0.00003 -0.00004 3.04532 D70 -0.04764 -0.00001 0.00008 -0.00022 -0.00015 -0.04779 D71 0.08303 -0.00000 0.00014 -0.00010 0.00004 0.08307 D72 -3.11425 -0.00000 0.00001 0.00009 0.00009 -3.11416 D73 -3.07485 -0.00001 0.00007 -0.00019 -0.00012 -3.07497 D74 0.01105 -0.00000 -0.00006 -0.00001 -0.00007 0.01099 D75 0.00909 0.00000 -0.00010 0.00020 0.00010 0.00919 D76 3.13801 0.00000 -0.00004 0.00014 0.00010 3.13810 D77 -3.12110 -0.00000 -0.00001 -0.00005 -0.00006 -3.12116 D78 0.00781 -0.00000 0.00004 -0.00011 -0.00006 0.00775 D79 -3.05337 -0.00000 -0.00024 -0.00025 -0.00050 -3.05387 D80 0.08749 -0.00000 -0.00021 -0.00029 -0.00050 0.08699 D81 0.10151 -0.00001 -0.00030 -0.00020 -0.00050 0.10102 D82 -3.04081 -0.00001 -0.00027 -0.00023 -0.00050 -3.04130 D83 -3.13840 -0.00000 0.00002 -0.00004 -0.00002 -3.13843 D84 0.01138 -0.00000 0.00001 -0.00007 -0.00006 0.01132 D85 0.00392 -0.00000 -0.00002 -0.00001 -0.00002 0.00389 D86 -3.12949 -0.00000 -0.00002 -0.00004 -0.00006 -3.12955 D87 3.13873 0.00000 -0.00001 0.00003 0.00002 3.13875 D88 -0.00202 0.00000 -0.00003 0.00006 0.00002 -0.00199 D89 -0.00357 0.00000 0.00002 0.00000 0.00002 -0.00355 D90 3.13887 0.00000 -0.00000 0.00002 0.00002 3.13889 D91 -0.00147 0.00000 0.00001 0.00001 0.00002 -0.00144 D92 -3.14015 -0.00000 -0.00000 -0.00001 -0.00001 -3.14017 D93 3.13210 0.00000 0.00002 0.00005 0.00006 3.13216 D94 -0.00659 0.00000 0.00001 0.00002 0.00003 -0.00656 D95 -0.00138 -0.00000 -0.00001 -0.00001 -0.00002 -0.00140 D96 -3.14151 -0.00000 -0.00003 -0.00002 -0.00005 -3.14157 D97 3.13733 0.00000 0.00000 0.00002 0.00002 3.13735 D98 -0.00281 -0.00000 -0.00002 0.00000 -0.00002 -0.00282 D99 0.00172 0.00000 0.00001 0.00000 0.00001 0.00173 D100 -3.14069 0.00000 -0.00000 0.00001 0.00000 -3.14069 D101 -3.14134 0.00000 0.00004 0.00001 0.00005 -3.14129 D102 -0.00056 0.00000 0.00002 0.00002 0.00004 -0.00052 D103 0.00078 -0.00000 -0.00002 0.00000 -0.00001 0.00077 D104 3.14152 -0.00000 0.00000 -0.00002 -0.00002 3.14150 D105 -3.13999 0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D106 0.00075 -0.00000 0.00002 -0.00003 -0.00001 0.00074 Item Value Threshold Converged? Maximum Force 0.000082 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.004216 0.000006 NO RMS Displacement 0.000866 0.000004 NO Predicted change in Energy=-1.791290D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188993 5.344021 7.724257 2 9 0 -0.327932 7.416755 1.477485 3 9 0 2.980656 10.162005 4.814886 4 8 0 2.739733 5.925104 5.047681 5 1 0 1.790108 5.750396 5.016628 6 7 0 5.122980 6.100938 1.593674 7 7 0 4.906003 8.155854 2.515712 8 7 0 4.748094 7.195174 3.451184 9 7 0 1.894173 7.713066 8.753086 10 7 0 -0.119074 9.174050 15.934898 11 6 0 5.128484 7.448834 1.423998 12 6 0 4.875564 5.979900 2.882218 13 6 0 4.434085 7.537226 4.813033 14 6 0 2.940440 7.316247 5.144869 15 6 0 2.031218 8.101060 4.136091 16 6 0 1.214682 7.400067 3.243628 17 6 0 0.451048 8.104803 2.324768 18 6 0 0.416406 9.502928 2.320858 19 6 0 1.261425 10.159499 3.181854 20 6 0 2.073365 9.493144 4.051564 21 6 0 2.590447 7.835502 6.479742 22 6 0 2.218146 7.112816 7.602294 23 6 0 1.740407 5.491822 9.351217 24 6 0 1.635666 6.830794 9.732120 25 6 0 1.262083 7.311110 11.071609 26 6 0 1.085366 6.430972 12.146905 27 6 0 0.729802 6.905999 13.398670 28 6 0 0.545982 8.280797 13.594747 29 6 0 0.723612 9.169819 12.526588 30 6 0 1.078734 8.684696 11.278929 31 6 0 0.178987 8.774426 14.885564 32 1 0 5.307630 7.924802 0.469640 33 1 0 4.779528 5.060660 3.441629 34 1 0 1.208017 6.317642 3.195789 35 1 0 -0.318413 10.010682 1.698267 36 1 0 2.607965 8.912278 6.611668 37 1 0 1.564447 4.610655 9.952709 38 1 0 1.231714 5.363664 12.017594 39 1 0 0.595510 6.220388 14.228235 40 1 0 0.581384 10.233903 12.681697 41 1 0 1.218769 9.363521 10.445123 42 1 0 4.695706 8.583895 4.956333 43 1 0 5.023065 6.914086 5.491553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046510 0.000000 3 F 5.683674 5.442554 0.000000 4 O 2.793749 4.937802 4.250126 0.000000 5 H 2.766858 4.448413 4.573883 0.966062 0.000000 6 N 6.838513 5.608683 5.608746 4.200113 4.790358 7 N 6.512872 5.386860 3.608020 4.009968 4.663648 8 N 5.313654 5.450746 3.712897 2.862759 3.645227 9 N 2.599574 7.613141 4.763105 4.200215 4.221851 10 N 9.349381 14.565318 11.586158 11.715798 11.600647 11 C 7.263891 5.456772 4.844851 4.599887 5.190032 12 C 5.573810 5.578010 4.981554 3.042040 3.758778 13 C 4.280866 5.815255 3.000321 2.350494 3.197628 14 C 3.332806 4.913457 2.865109 1.408903 1.947203 15 C 4.527814 3.619675 2.368478 2.463286 2.521726 16 C 5.025201 2.345037 3.635357 2.784942 2.489189 17 C 6.308475 1.340936 4.102643 4.171741 3.818694 18 C 7.045232 2.370113 3.637298 5.063027 4.820346 19 C 6.684507 3.599108 2.371192 4.857654 4.804799 20 C 5.542316 4.086992 1.361328 3.763935 3.875532 21 C 2.813799 5.806450 2.887322 2.392218 2.670003 22 C 1.773235 6.639893 4.201026 2.865093 2.953823 23 C 1.694129 8.365348 6.627754 4.439235 4.342579 24 C 2.558942 8.505179 6.089759 4.897266 4.840143 25 C 3.991663 9.725560 7.087149 6.355484 6.275144 26 C 4.686071 10.807668 8.442229 7.306970 7.197270 27 C 6.063660 11.978911 9.452474 8.645287 8.527502 28 C 6.766594 12.179422 9.303362 9.133136 9.029668 29 C 6.312405 11.236621 8.096236 8.398034 8.320419 30 C 5.002847 9.982720 6.898087 7.014465 6.952164 31 C 8.190978 13.486171 10.544823 10.557462 10.446835 32 H 8.307575 5.747472 5.413045 5.617059 6.146227 33 H 5.013190 5.957785 5.580816 2.736317 3.448621 34 H 4.734689 2.553381 4.532423 2.435107 1.994005 35 H 8.023551 2.603324 4.540933 6.104325 5.797191 36 H 3.761097 6.100485 2.220168 3.374408 3.634631 37 H 2.427732 9.126046 7.695477 5.212329 5.070979 38 H 4.398808 10.850879 8.829603 7.153253 7.033839 39 H 6.753439 12.840003 10.480287 9.432257 9.300627 40 H 7.146438 11.588682 8.224865 9.027870 8.961927 41 H 4.949832 9.305951 5.953268 6.577875 6.545966 42 H 4.943865 6.221057 2.334917 3.302022 4.058923 43 H 3.934722 6.708098 3.895933 2.527590 3.468679 6 7 8 9 10 6 N 0.000000 7 N 2.262723 0.000000 8 N 2.188204 1.350167 0.000000 9 N 8.017564 6.940607 6.043446 0.000000 10 N 15.575425 14.365329 13.544312 7.600399 0.000000 11 C 1.358545 1.319550 2.078106 8.015367 15.526734 12 C 1.317653 2.206814 1.347910 6.808792 14.336020 13 C 3.591903 2.425509 1.438830 4.691065 12.128740 14 C 4.341825 3.388340 2.480088 3.777747 11.368236 15 C 4.474748 3.300458 2.944680 4.635296 12.041051 16 C 4.436764 3.837568 3.545428 5.560019 12.883876 17 C 5.135847 4.459338 4.534407 6.599950 13.663966 18 C 5.852707 4.691382 5.036555 6.838199 13.628536 19 C 5.822872 4.212041 4.584389 6.117518 12.865342 20 C 5.181548 3.488700 3.577051 5.030417 12.088103 21 C 5.770277 4.601952 3.773278 2.380731 9.926388 22 C 6.750220 5.846865 4.862009 1.337753 8.896268 23 C 8.484827 7.990131 6.837980 2.305500 7.769256 24 C 8.884164 8.032898 7.019269 1.343033 6.858893 25 C 10.305450 9.337833 8.380727 2.436525 5.387923 26 C 11.304067 10.503922 9.466527 3.716980 4.829498 27 C 12.621650 11.723547 10.732323 4.856806 3.506722 28 C 13.027910 11.906738 11.033049 5.057827 2.591623 29 C 12.177893 10.896704 10.122185 4.210898 3.510942 30 C 10.809065 9.577142 8.772483 2.826462 4.832418 31 C 14.431388 13.256718 12.414339 6.455667 1.161741 32 H 2.150356 2.097880 3.120104 8.961696 16.437273 33 H 2.148273 3.233195 2.134767 6.600917 14.035600 34 H 4.235643 4.185288 3.656150 5.770752 13.122696 35 H 6.701179 5.603850 6.055518 7.742419 14.262586 36 H 6.277675 4.757102 4.185362 2.556028 9.717401 37 H 9.206387 8.890634 7.686688 3.342570 7.710085 38 H 11.150947 10.563262 9.439424 4.076218 5.629294 39 H 13.421788 12.629711 11.590470 5.821673 3.485319 40 H 12.674847 11.241347 10.573444 4.848920 3.492456 41 H 10.209577 8.827782 8.128533 2.458285 5.653614 42 H 4.201799 2.486781 2.048601 4.798152 12.002470 43 H 3.983045 3.226658 2.077913 4.589764 11.858014 11 12 13 14 15 11 C 0.000000 12 C 2.085219 0.000000 13 C 3.460572 2.519566 0.000000 14 C 4.318564 3.263451 1.545937 0.000000 15 C 4.168201 3.763219 2.559283 1.568519 0.000000 16 C 4.316396 3.943291 3.584187 2.569043 1.398075 17 C 4.808335 4.939869 4.730559 3.843418 2.403714 18 C 5.217982 5.710599 5.120221 4.373484 2.804982 19 C 5.039038 5.533608 4.427508 3.841432 2.395896 20 C 4.518524 4.643551 3.158868 2.585733 1.395284 21 C 5.670246 4.648355 2.503176 1.474452 2.424038 22 C 6.837713 5.533939 3.587546 2.569442 3.609174 23 C 8.840235 7.205232 5.659920 4.739406 5.838684 24 C 9.033640 7.625099 5.703299 4.793848 5.752007 25 C 10.394442 9.049613 7.020150 6.159802 7.022607 26 C 11.504937 10.020154 8.137776 7.297501 8.237534 27 C 12.768548 11.341991 9.371943 8.554557 9.429593 28 C 13.031447 11.781243 9.632691 8.835396 9.576242 29 C 12.067816 10.973976 8.713891 7.927158 8.558769 30 C 10.726019 9.603989 7.374475 6.554792 7.229661 31 C 14.403766 13.188917 11.004200 10.229030 10.928649 32 H 1.081406 3.128874 4.447287 5.275575 4.920245 33 H 3.145788 1.080355 2.851922 3.372083 4.156864 34 H 4.448472 3.696390 3.809249 2.792385 2.177708 35 H 6.025527 6.680295 6.197257 5.455197 3.887211 36 H 5.950345 5.258293 2.908706 2.193024 2.668182 37 H 9.669361 7.926549 6.573881 5.685852 6.799548 38 H 11.478546 9.854567 8.178341 7.346201 8.381566 39 H 13.638381 12.128842 10.252549 9.444954 10.365788 40 H 12.456666 11.513745 9.166856 8.419124 8.926277 41 H 10.016616 9.056411 6.737511 5.937018 6.485197 42 H 3.735379 3.333931 1.088346 2.173347 2.829386 43 H 4.103909 2.775444 1.093431 2.149244 3.492468 16 17 18 19 20 16 C 0.000000 17 C 1.387117 0.000000 18 C 2.431208 1.398559 0.000000 19 C 2.760519 2.369194 1.373484 0.000000 20 C 2.402305 2.746129 2.396029 1.363697 0.000000 21 C 3.543271 4.681171 4.980269 4.247744 2.985163 22 C 4.481900 5.653225 6.070624 5.453245 4.277219 23 C 6.420314 7.606648 8.201701 7.750979 6.648891 24 C 6.527008 7.608895 7.972058 7.357059 6.288752 25 C 7.828630 8.820145 9.060623 8.388179 7.395977 26 C 8.956797 9.983909 10.316764 9.711078 8.711348 27 C 10.178609 11.142088 11.382450 10.735511 9.791162 28 C 10.410020 11.271752 11.340677 10.605174 9.740381 29 C 9.462902 10.260881 10.215785 9.412373 8.587922 30 C 8.138478 8.994846 9.019713 8.232317 7.340142 31 C 11.768441 12.581574 12.588047 11.834987 11.021832 32 H 4.972181 5.201951 5.462744 5.359268 5.074481 33 H 4.268508 5.408320 6.326667 6.200217 5.228982 34 H 1.083502 2.127352 3.396793 3.842254 3.400734 35 H 3.399093 2.148709 1.088757 2.172341 3.395064 36 H 3.946101 4.866397 4.854159 3.890033 2.679055 37 H 7.274265 8.463700 9.137696 8.759336 7.676015 38 H 9.007203 10.103176 10.574731 10.053418 9.012137 39 H 11.065108 12.052569 12.352845 11.746599 10.791646 40 H 9.874657 10.574310 10.387903 9.524443 8.789421 41 H 7.464363 8.253117 8.164981 7.306879 6.451723 42 H 4.056148 5.017149 5.109087 4.174397 2.919249 43 H 4.448946 5.687677 6.162525 5.478809 4.174427 21 22 23 24 25 21 C 0.000000 22 C 1.386004 0.000000 23 C 3.802732 2.431992 0.000000 24 C 3.535394 2.225979 1.396032 0.000000 25 C 4.808823 3.604099 2.549187 1.471223 0.000000 26 C 6.029486 4.733032 3.021084 2.508759 1.400762 27 C 7.224786 5.987981 4.404894 3.777542 2.421290 28 C 7.416294 6.330072 5.216568 4.267294 2.796304 29 C 6.467597 5.541982 4.964324 3.756584 2.421097 30 C 5.102803 4.157730 3.787919 2.477850 1.401191 31 C 8.795144 7.743716 6.621369 5.697157 4.226185 32 H 6.596392 7.815305 9.875570 10.023658 11.364191 33 H 4.660682 5.299354 6.659233 7.251726 8.697905 34 H 3.872901 4.590202 6.233355 6.570376 7.938416 35 H 6.004613 7.049064 9.122855 8.858494 9.881559 36 H 1.084969 2.090780 4.467360 3.874940 4.926074 37 H 4.849105 3.494651 1.081300 2.232208 2.938677 38 H 6.214816 4.850511 2.717492 2.745731 2.165262 39 H 8.162568 6.879860 5.062303 4.655059 3.405625 40 H 6.946431 6.182275 5.909549 4.625220 3.405650 41 H 4.465489 3.761132 4.056944 2.663997 2.146334 42 H 2.704253 3.911967 6.132675 5.936780 7.127857 43 H 2.782653 3.516005 5.262669 5.428059 6.740893 26 27 28 29 30 26 C 0.000000 27 C 1.385277 0.000000 28 C 2.410194 1.400824 0.000000 29 C 2.788604 2.425994 1.401026 0.000000 30 C 2.415099 2.789053 2.410388 1.384958 0.000000 31 C 3.716659 2.450566 1.429882 2.453104 3.718254 32 H 12.506700 13.753337 13.966691 12.958908 11.631927 33 H 9.555439 10.906338 11.462024 10.764391 9.394296 34 H 8.952674 10.231013 10.603329 9.769001 8.423587 35 H 11.133686 12.150606 12.052631 10.910793 9.772377 36 H 6.254121 7.322297 7.308483 6.213162 4.916672 37 H 2.890946 4.223728 5.269882 5.302625 4.311913 38 H 1.085028 2.130278 3.386342 3.873508 3.405626 39 H 2.148544 1.084563 2.156165 3.407515 3.873594 40 H 3.873279 3.407495 2.156278 1.084695 2.148292 41 H 3.393185 3.873234 3.397802 2.148301 1.084272 42 H 8.329103 9.477171 9.588236 8.569107 7.284769 43 H 7.748069 8.997481 9.358094 8.547827 7.224025 31 32 33 34 35 31 C 0.000000 32 H 15.324612 0.000000 33 H 12.881020 4.161120 0.000000 34 H 11.989393 5.178966 3.794224 0.000000 35 H 13.254454 6.124769 7.316491 4.267447 0.000000 36 H 8.624169 6.781432 5.440570 4.512231 5.823375 37 H 6.602238 10.720242 7.275535 6.978311 10.041976 38 H 4.578950 12.511106 9.285794 8.873268 11.423055 39 H 2.669959 14.642679 11.627633 11.049864 13.122564 40 H 2.673766 13.296755 11.391476 10.281645 11.022486 41 H 4.598445 10.876533 8.957821 7.863228 8.904451 42 H 10.909935 4.575945 3.835954 4.516570 6.147529 43 H 10.731887 5.130510 2.774290 4.492312 7.246331 36 37 38 39 40 36 H 0.000000 37 H 5.545759 0.000000 38 H 6.611412 2.222945 0.000000 39 H 8.325163 4.670140 2.454724 0.000000 40 H 6.534445 6.327299 4.958145 4.301195 0.000000 41 H 4.102300 4.790794 4.297871 4.957789 2.483161 42 H 2.684517 7.110218 8.498855 10.409896 8.906819 43 H 3.328684 6.096700 7.705022 9.819067 9.080082 41 42 43 41 H 0.000000 42 H 6.543984 0.000000 43 H 6.708969 1.783785 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3180044 0.0584156 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 2805.3163472152 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.000512 -0.000439 0.000337 Rot= 1.000000 0.000009 -0.000007 -0.000024 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37044588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2884 2737. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2840 2593. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606674 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005644 0.000022588 0.000016145 2 9 -0.000004577 -0.000011080 -0.000017915 3 9 -0.000020674 -0.000015307 -0.000016904 4 8 0.000001090 0.000047970 -0.000002898 5 1 0.000003191 -0.000002238 -0.000004000 6 7 0.000002218 0.000017475 -0.000024263 7 7 -0.000003959 -0.000024032 -0.000004281 8 7 0.000015263 -0.000014212 -0.000011225 9 7 0.000005040 0.000006988 -0.000006834 10 7 -0.000011372 -0.000000569 -0.000001890 11 6 0.000006636 0.000017923 -0.000030672 12 6 -0.000014250 0.000013579 0.000050571 13 6 -0.000018511 -0.000006010 0.000014014 14 6 -0.000000992 -0.000047100 0.000035423 15 6 -0.000009354 0.000005773 -0.000010878 16 6 0.000003460 0.000005637 -0.000007763 17 6 0.000006634 0.000013448 0.000021834 18 6 0.000002930 -0.000002305 -0.000002655 19 6 -0.000011231 -0.000008457 -0.000002334 20 6 0.000035151 0.000015750 0.000026554 21 6 0.000006579 -0.000008364 -0.000040346 22 6 -0.000008478 -0.000021989 0.000014290 23 6 0.000009867 0.000005275 -0.000021627 24 6 -0.000013131 -0.000004532 0.000023222 25 6 0.000000015 0.000016039 -0.000003178 26 6 0.000005248 -0.000003017 -0.000018982 27 6 -0.000005573 0.000015775 0.000015713 28 6 -0.000004052 -0.000013717 -0.000021376 29 6 -0.000007289 0.000006847 0.000020110 30 6 0.000012234 -0.000027757 -0.000013775 31 6 0.000021662 0.000005414 0.000016866 32 1 0.000001492 0.000001618 -0.000008221 33 1 -0.000000796 -0.000001668 0.000008684 34 1 -0.000007124 -0.000001729 0.000007950 35 1 -0.000004738 -0.000001345 0.000003611 36 1 0.000002424 0.000005139 0.000005408 37 1 0.000004035 -0.000007613 -0.000001916 38 1 -0.000000996 -0.000001991 -0.000000501 39 1 0.000000342 0.000000020 0.000000721 40 1 0.000000398 -0.000001529 0.000000510 41 1 0.000000174 0.000002535 -0.000002873 42 1 0.000002675 0.000001910 -0.000004053 43 1 0.000003983 -0.000001145 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050571 RMS 0.000014528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045328 RMS 0.000008142 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -1.57D-07 DEPred=-1.79D-07 R= 8.76D-01 Trust test= 8.76D-01 RLast= 3.10D-03 DXMaxT set to 8.48D-02 ITU= 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00238 0.00352 0.00929 0.01148 0.01197 Eigenvalues --- 0.01329 0.01485 0.01566 0.01714 0.01745 Eigenvalues --- 0.01795 0.01850 0.01984 0.02027 0.02047 Eigenvalues --- 0.02073 0.02078 0.02128 0.02146 0.02147 Eigenvalues --- 0.02177 0.02182 0.02189 0.02200 0.02212 Eigenvalues --- 0.02215 0.02256 0.02285 0.02296 0.02329 Eigenvalues --- 0.02346 0.02471 0.02509 0.02524 0.03234 Eigenvalues --- 0.04454 0.05494 0.06557 0.07200 0.07316 Eigenvalues --- 0.08088 0.08195 0.09464 0.12726 0.13755 Eigenvalues --- 0.15700 0.15898 0.15975 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.16016 0.16059 Eigenvalues --- 0.16542 0.17312 0.19943 0.22036 0.22344 Eigenvalues --- 0.22940 0.23144 0.23525 0.23698 0.23750 Eigenvalues --- 0.23922 0.24064 0.24836 0.24910 0.24940 Eigenvalues --- 0.24997 0.25076 0.25364 0.25613 0.25874 Eigenvalues --- 0.27313 0.27866 0.28858 0.32961 0.34241 Eigenvalues --- 0.34413 0.34615 0.34944 0.35142 0.35301 Eigenvalues --- 0.35357 0.35377 0.35451 0.35514 0.35649 Eigenvalues --- 0.35807 0.35820 0.35923 0.36471 0.38341 Eigenvalues --- 0.40196 0.41093 0.41706 0.42429 0.42568 Eigenvalues --- 0.43755 0.44347 0.44631 0.45520 0.46026 Eigenvalues --- 0.46470 0.46724 0.46753 0.47179 0.48451 Eigenvalues --- 0.49291 0.50085 0.51647 0.52175 0.52585 Eigenvalues --- 0.53340 0.54135 0.54938 0.56270 0.57673 Eigenvalues --- 0.60127 0.66913 1.26726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.07973131D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20825 -0.09960 0.14368 -0.14782 -0.05164 RFO-DIIS coefs: -0.03999 -0.01288 Iteration 1 RMS(Cart)= 0.00093118 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35093 -0.00002 0.00007 -0.00012 -0.00005 3.35087 R2 3.20144 -0.00002 0.00005 -0.00010 -0.00005 3.20139 R3 2.53400 0.00002 -0.00006 0.00007 0.00001 2.53401 R4 2.57254 -0.00003 0.00002 -0.00004 -0.00003 2.57251 R5 1.82559 -0.00000 0.00002 -0.00007 -0.00005 1.82554 R6 2.66244 -0.00005 0.00015 -0.00015 -0.00001 2.66243 R7 2.56728 0.00000 0.00000 0.00001 0.00001 2.56729 R8 2.49000 0.00005 -0.00005 0.00009 0.00004 2.49005 R9 2.55145 0.00001 0.00002 -0.00000 0.00002 2.55146 R10 2.49359 0.00000 -0.00002 0.00002 0.00000 2.49359 R11 2.54718 -0.00003 0.00004 -0.00008 -0.00004 2.54714 R12 2.71899 0.00002 -0.00004 0.00007 0.00003 2.71903 R13 2.52799 0.00000 -0.00002 0.00002 -0.00000 2.52798 R14 2.53796 0.00001 -0.00001 0.00002 0.00001 2.53798 R15 2.19537 0.00000 -0.00000 0.00000 0.00000 2.19538 R16 2.04356 0.00001 -0.00001 0.00001 0.00001 2.04357 R17 2.04158 0.00001 -0.00000 0.00000 0.00000 2.04158 R18 2.92140 0.00000 -0.00007 0.00003 -0.00003 2.92136 R19 2.05668 0.00000 -0.00000 -0.00000 -0.00001 2.05667 R20 2.06628 0.00000 0.00000 -0.00001 -0.00000 2.06628 R21 2.96407 0.00000 -0.00011 0.00007 -0.00004 2.96403 R22 2.78631 -0.00002 0.00008 -0.00011 -0.00003 2.78628 R23 2.64198 -0.00000 0.00002 -0.00001 0.00001 2.64199 R24 2.63670 -0.00000 0.00006 -0.00003 0.00003 2.63673 R25 2.62127 -0.00001 0.00000 -0.00002 -0.00001 2.62126 R26 2.04752 0.00000 0.00002 -0.00002 0.00001 2.04753 R27 2.64289 -0.00001 0.00004 -0.00003 0.00001 2.64291 R28 2.59551 -0.00000 -0.00003 0.00004 0.00001 2.59552 R29 2.05745 0.00000 0.00001 -0.00001 -0.00000 2.05745 R30 2.57701 0.00001 -0.00002 0.00003 0.00001 2.57702 R31 2.61917 0.00001 -0.00001 0.00002 0.00001 2.61917 R32 2.05029 0.00001 -0.00001 0.00002 0.00001 2.05031 R33 2.63812 0.00000 -0.00002 0.00003 0.00001 2.63813 R34 2.04336 0.00000 -0.00000 0.00000 0.00000 2.04336 R35 2.78021 -0.00001 0.00001 -0.00002 -0.00001 2.78020 R36 2.64706 -0.00000 0.00000 -0.00000 -0.00000 2.64705 R37 2.64787 -0.00002 0.00003 -0.00005 -0.00002 2.64785 R38 2.61779 0.00002 -0.00002 0.00005 0.00002 2.61782 R39 2.05041 0.00000 0.00000 -0.00001 -0.00001 2.05040 R40 2.64717 -0.00001 0.00002 -0.00003 -0.00001 2.64716 R41 2.04953 0.00000 0.00000 -0.00001 -0.00001 2.04952 R42 2.64756 -0.00001 0.00001 -0.00001 -0.00000 2.64755 R43 2.70209 0.00001 -0.00002 0.00003 0.00001 2.70210 R44 2.61719 0.00002 -0.00003 0.00004 0.00002 2.61721 R45 2.04978 -0.00000 0.00001 -0.00002 -0.00001 2.04977 R46 2.04898 0.00000 -0.00000 0.00001 0.00000 2.04898 A1 1.55418 0.00001 -0.00003 0.00003 0.00000 1.55418 A2 1.89739 0.00001 -0.00007 0.00011 0.00004 1.89743 A3 1.78650 0.00001 0.00000 0.00003 0.00003 1.78654 A4 1.78412 0.00002 -0.00002 0.00007 0.00005 1.78417 A5 1.91558 -0.00000 -0.00001 -0.00001 -0.00002 1.91556 A6 2.10849 0.00002 -0.00006 0.00009 0.00003 2.10853 A7 2.25816 -0.00001 0.00007 -0.00008 -0.00002 2.25814 A8 1.95945 -0.00000 0.00001 -0.00001 -0.00000 1.95945 A9 2.01262 -0.00003 0.00002 -0.00009 -0.00006 2.01256 A10 2.15027 0.00001 -0.00000 0.00003 0.00002 2.15029 A11 2.12027 0.00002 -0.00001 0.00006 0.00004 2.12032 A12 1.92594 -0.00001 0.00000 -0.00001 -0.00001 1.92593 A13 2.21582 0.00001 -0.00002 0.00006 0.00005 2.21586 A14 2.14143 -0.00000 0.00001 -0.00005 -0.00004 2.14139 A15 1.96064 0.00000 -0.00005 0.00004 -0.00001 1.96063 A16 1.87632 -0.00000 0.00003 -0.00006 -0.00003 1.87629 A17 1.91166 -0.00000 0.00002 -0.00002 0.00000 1.91167 A18 1.91926 0.00000 0.00004 -0.00000 0.00004 1.91930 A19 1.88154 0.00000 -0.00003 0.00004 0.00002 1.88156 A20 1.91440 0.00000 -0.00001 -0.00001 -0.00002 1.91438 A21 1.83793 -0.00000 -0.00004 0.00004 0.00000 1.83794 A22 1.94669 -0.00000 -0.00002 0.00002 -0.00000 1.94669 A23 1.95667 0.00001 -0.00009 0.00006 -0.00002 1.95664 A24 1.92889 0.00000 0.00015 -0.00006 0.00009 1.92898 A25 1.95340 0.00000 0.00013 -0.00005 0.00008 1.95348 A26 1.84258 -0.00001 -0.00012 -0.00002 -0.00014 1.84244 A27 2.09235 -0.00001 0.00004 -0.00002 0.00003 2.09238 A28 2.11842 0.00000 0.00001 0.00001 0.00001 2.11843 A29 2.07056 0.00001 -0.00005 0.00002 -0.00004 2.07053 A30 2.08248 0.00000 0.00002 -0.00000 0.00002 2.08250 A31 2.13256 -0.00000 0.00007 -0.00003 0.00004 2.13260 A32 2.06567 0.00000 -0.00011 0.00005 -0.00006 2.06561 A33 2.06881 -0.00000 -0.00000 -0.00001 -0.00001 2.06880 A34 2.09070 0.00000 0.00001 0.00002 0.00003 2.09072 A35 2.12162 -0.00000 -0.00001 -0.00000 -0.00001 2.12161 A36 2.04980 -0.00000 0.00001 0.00001 0.00002 2.04982 A37 2.07663 -0.00000 -0.00001 -0.00002 -0.00003 2.07659 A38 2.15408 0.00000 -0.00000 0.00001 0.00000 2.15408 A39 2.13237 0.00001 -0.00002 -0.00003 -0.00004 2.13232 A40 2.06731 0.00001 -0.00002 0.00001 -0.00001 2.06730 A41 2.11103 0.00001 -0.00002 0.00001 -0.00001 2.11102 A42 2.10385 -0.00001 0.00004 -0.00001 0.00003 2.10389 A43 2.23113 0.00001 0.00001 0.00001 0.00002 2.23115 A44 2.04402 0.00000 -0.00001 0.00001 -0.00000 2.04402 A45 2.00792 -0.00001 0.00001 -0.00002 -0.00002 2.00790 A46 1.96538 0.00000 0.00000 0.00001 0.00001 1.96540 A47 2.18981 -0.00000 0.00001 -0.00003 -0.00002 2.18980 A48 2.12683 0.00000 -0.00002 0.00003 0.00001 2.12683 A49 1.94505 0.00000 0.00000 0.00002 0.00002 1.94507 A50 2.10158 -0.00001 0.00003 -0.00007 -0.00004 2.10154 A51 2.23651 0.00001 -0.00004 0.00005 0.00002 2.23653 A52 2.00065 -0.00001 0.00001 -0.00005 -0.00003 2.00062 A53 2.09221 -0.00000 -0.00001 0.00001 0.00000 2.09221 A54 2.19026 0.00001 -0.00000 0.00004 0.00003 2.19029 A55 2.12447 -0.00000 0.00001 -0.00001 -0.00000 2.12447 A56 2.08057 -0.00000 0.00000 -0.00000 -0.00000 2.08057 A57 2.07814 0.00000 -0.00001 0.00002 0.00000 2.07815 A58 2.10666 -0.00000 0.00001 -0.00001 -0.00000 2.10666 A59 2.10548 0.00000 -0.00000 0.00001 0.00001 2.10549 A60 2.07102 0.00000 -0.00001 -0.00000 -0.00001 2.07101 A61 2.09059 -0.00000 0.00001 -0.00001 -0.00000 2.09059 A62 2.10154 0.00000 -0.00000 0.00000 -0.00000 2.10154 A63 2.09105 -0.00000 -0.00001 0.00001 0.00001 2.09105 A64 2.09371 0.00000 -0.00002 0.00003 0.00001 2.09372 A65 2.09307 0.00000 0.00001 -0.00001 -0.00000 2.09306 A66 2.09641 -0.00000 0.00002 -0.00002 -0.00001 2.09640 A67 2.09101 -0.00000 0.00002 -0.00003 -0.00001 2.09100 A68 2.09076 0.00000 -0.00001 0.00002 0.00001 2.09076 A69 2.10142 0.00000 -0.00000 0.00001 0.00000 2.10142 A70 2.10624 0.00000 -0.00000 0.00001 0.00001 2.10625 A71 2.07493 -0.00000 -0.00001 0.00001 0.00000 2.07493 A72 2.10201 -0.00000 0.00001 -0.00002 -0.00001 2.10200 A73 3.14026 0.00000 -0.00004 0.00004 0.00000 3.14026 A74 3.14171 -0.00002 0.00023 -0.00094 -0.00071 3.14100 D1 -0.00424 0.00000 -0.00004 0.00009 0.00004 -0.00420 D2 3.08617 0.00000 -0.00007 0.00017 0.00010 3.08627 D3 -0.00264 0.00000 0.00005 -0.00006 -0.00000 -0.00265 D4 3.12870 0.00000 0.00003 0.00005 0.00008 3.12878 D5 -2.88657 0.00000 0.00115 -0.00022 0.00092 -2.88565 D6 -0.79372 0.00000 0.00129 -0.00026 0.00103 -0.79269 D7 1.26845 -0.00000 0.00107 -0.00023 0.00084 1.26928 D8 0.00296 -0.00000 -0.00025 0.00005 -0.00020 0.00276 D9 3.13752 -0.00000 0.00002 -0.00001 0.00001 3.13753 D10 -0.00588 0.00000 0.00013 -0.00004 0.00009 -0.00579 D11 3.13450 0.00000 0.00006 0.00002 0.00008 3.13458 D12 -0.00478 -0.00000 -0.00015 0.00000 -0.00014 -0.00492 D13 -3.10363 0.00000 -0.00012 0.00005 -0.00007 -3.10369 D14 0.00111 0.00000 0.00025 -0.00003 0.00022 0.00132 D15 -3.13359 0.00000 -0.00001 0.00002 0.00001 -3.13358 D16 0.00709 0.00000 0.00001 0.00003 0.00003 0.00712 D17 -3.13335 0.00000 0.00008 -0.00004 0.00004 -3.13331 D18 3.10118 -0.00000 -0.00003 -0.00002 -0.00005 3.10113 D19 -0.03926 -0.00000 0.00004 -0.00009 -0.00005 -0.03930 D20 1.78489 -0.00000 0.00011 -0.00011 -0.00000 1.78488 D21 -0.32887 -0.00000 0.00007 -0.00009 -0.00003 -0.32889 D22 -2.40795 0.00000 0.00005 -0.00004 0.00001 -2.40793 D23 -1.30465 0.00000 0.00014 -0.00005 0.00009 -1.30456 D24 2.86478 -0.00000 0.00010 -0.00004 0.00007 2.86485 D25 0.78570 0.00000 0.00009 0.00002 0.00011 0.78581 D26 0.01021 -0.00000 0.00002 -0.00009 -0.00007 0.01014 D27 -3.08231 -0.00000 0.00005 -0.00017 -0.00012 -3.08243 D28 -0.01254 0.00000 0.00002 0.00005 0.00007 -0.01247 D29 3.14097 0.00000 -0.00002 0.00002 0.00000 3.14097 D30 1.14408 -0.00000 0.00003 -0.00014 -0.00010 1.14397 D31 -0.96051 -0.00000 0.00000 -0.00015 -0.00015 -0.96066 D32 -3.00882 0.00000 -0.00002 -0.00006 -0.00008 -3.00891 D33 -3.05019 -0.00001 0.00007 -0.00018 -0.00012 -3.05031 D34 1.12841 -0.00000 0.00004 -0.00020 -0.00016 1.12825 D35 -0.91991 0.00000 0.00001 -0.00011 -0.00010 -0.92000 D36 -0.96371 -0.00000 0.00006 -0.00017 -0.00011 -0.96383 D37 -3.06830 0.00000 0.00003 -0.00019 -0.00016 -3.06846 D38 1.16657 0.00000 0.00000 -0.00009 -0.00009 1.16648 D39 -0.05671 0.00000 -0.00008 0.00019 0.00011 -0.05660 D40 -3.13189 0.00000 -0.00007 0.00006 -0.00001 -3.13191 D41 1.98163 -0.00000 -0.00005 0.00022 0.00017 1.98180 D42 -1.09355 -0.00000 -0.00004 0.00008 0.00004 -1.09351 D43 -2.18613 0.00000 0.00011 0.00012 0.00023 -2.18589 D44 1.02187 -0.00000 0.00012 -0.00002 0.00011 1.02198 D45 0.09945 -0.00000 -0.00039 -0.00022 -0.00061 0.09884 D46 -3.02540 -0.00000 -0.00029 -0.00020 -0.00049 -3.02589 D47 -1.96132 -0.00001 -0.00037 -0.00029 -0.00066 -1.96198 D48 1.19701 -0.00000 -0.00027 -0.00026 -0.00053 1.19648 D49 2.22243 -0.00001 -0.00055 -0.00018 -0.00072 2.22171 D50 -0.90242 -0.00001 -0.00045 -0.00015 -0.00060 -0.90302 D51 -3.10202 -0.00000 -0.00003 -0.00010 -0.00013 -3.10215 D52 -0.03731 0.00000 -0.00028 0.00021 -0.00007 -0.03737 D53 -0.02502 0.00000 -0.00004 0.00003 -0.00000 -0.02503 D54 3.03969 0.00000 -0.00028 0.00034 0.00006 3.03975 D55 0.06384 0.00000 0.00010 0.00009 0.00019 0.06404 D56 -3.12504 0.00000 0.00006 0.00023 0.00029 -3.12475 D57 -3.01215 -0.00000 0.00011 -0.00004 0.00007 -3.01208 D58 0.08215 0.00000 0.00007 0.00009 0.00016 0.08231 D59 -3.13996 -0.00000 0.00003 -0.00017 -0.00014 -3.14010 D60 -0.06749 -0.00000 -0.00002 -0.00012 -0.00014 -0.06763 D61 0.07557 -0.00001 0.00026 -0.00047 -0.00021 0.07536 D62 -3.13516 -0.00001 0.00021 -0.00041 -0.00020 -3.13536 D63 -3.11017 0.00000 0.00000 0.00013 0.00013 -3.11004 D64 0.10741 0.00001 0.00008 0.00018 0.00026 0.10767 D65 0.10140 0.00000 0.00005 0.00008 0.00013 0.10153 D66 -2.96420 0.00000 0.00013 0.00013 0.00026 -2.96394 D67 -0.04346 0.00000 -0.00002 0.00005 0.00003 -0.04343 D68 3.01848 -0.00000 -0.00011 -0.00000 -0.00011 3.01837 D69 3.04532 -0.00000 -0.00008 0.00001 -0.00008 3.04524 D70 -0.04779 -0.00000 -0.00004 -0.00013 -0.00017 -0.04796 D71 0.08307 -0.00000 0.00013 -0.00009 0.00004 0.08311 D72 -3.11416 0.00000 0.00010 0.00000 0.00010 -3.11405 D73 -3.07497 -0.00000 0.00003 -0.00011 -0.00008 -3.07505 D74 0.01099 -0.00000 0.00001 -0.00002 -0.00002 0.01097 D75 0.00919 -0.00000 -0.00005 0.00001 -0.00003 0.00916 D76 3.13810 -0.00000 -0.00001 0.00005 0.00004 3.13814 D77 -3.12116 -0.00000 -0.00003 -0.00010 -0.00012 -3.12128 D78 0.00775 -0.00000 0.00001 -0.00006 -0.00005 0.00770 D79 -3.05387 -0.00000 -0.00038 -0.00023 -0.00061 -3.05448 D80 0.08699 -0.00000 -0.00037 -0.00025 -0.00061 0.08638 D81 0.10102 -0.00001 -0.00042 -0.00027 -0.00069 0.10033 D82 -3.04130 -0.00001 -0.00040 -0.00028 -0.00069 -3.04199 D83 -3.13843 -0.00000 0.00000 -0.00002 -0.00002 -3.13845 D84 0.01132 -0.00000 -0.00003 -0.00006 -0.00008 0.01123 D85 0.00389 -0.00000 -0.00002 -0.00001 -0.00002 0.00387 D86 -3.12955 -0.00000 -0.00004 -0.00004 -0.00008 -3.12963 D87 3.13875 0.00000 -0.00000 0.00002 0.00002 3.13877 D88 -0.00199 0.00000 -0.00000 0.00003 0.00003 -0.00197 D89 -0.00355 0.00000 0.00002 0.00000 0.00002 -0.00353 D90 3.13889 0.00000 0.00001 0.00002 0.00003 3.13892 D91 -0.00144 -0.00000 0.00001 -0.00001 -0.00000 -0.00144 D92 -3.14017 0.00000 -0.00001 -0.00000 -0.00001 -3.14017 D93 3.13216 0.00000 0.00004 0.00002 0.00006 3.13222 D94 -0.00656 0.00000 0.00002 0.00003 0.00005 -0.00651 D95 -0.00140 0.00000 -0.00000 0.00003 0.00003 -0.00137 D96 -3.14157 0.00000 -0.00002 0.00006 0.00004 -3.14153 D97 3.13735 0.00000 0.00001 0.00002 0.00003 3.13738 D98 -0.00282 0.00000 -0.00000 0.00005 0.00004 -0.00278 D99 0.00173 -0.00000 0.00000 -0.00004 -0.00003 0.00170 D100 -3.14069 -0.00000 -0.00000 -0.00001 -0.00001 -3.14070 D101 -3.14129 -0.00000 0.00002 -0.00006 -0.00004 -3.14133 D102 -0.00052 -0.00000 0.00001 -0.00003 -0.00002 -0.00054 D103 0.00077 0.00000 -0.00001 0.00002 0.00001 0.00078 D104 3.14150 0.00000 -0.00001 0.00001 -0.00000 3.14150 D105 -3.13999 -0.00000 -0.00000 -0.00001 -0.00002 -3.14000 D106 0.00074 -0.00000 0.00000 -0.00002 -0.00002 0.00072 Item Value Threshold Converged? Maximum Force 0.000045 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.004528 0.000006 NO RMS Displacement 0.000931 0.000004 NO Predicted change in Energy=-5.008649D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188867 5.344120 7.724038 2 9 0 -0.328643 7.416044 1.478780 3 9 0 2.980772 10.162068 4.814671 4 8 0 2.740712 5.925145 5.047827 5 1 0 1.791166 5.750261 5.016152 6 7 0 5.123053 6.101000 1.593391 7 7 0 4.905942 8.155977 2.515164 8 7 0 4.748450 7.195419 3.450847 9 7 0 1.894628 7.713143 8.753045 10 7 0 -0.119833 9.174100 15.934526 11 6 0 5.128429 7.448877 1.423503 12 6 0 4.875968 5.980100 2.882035 13 6 0 4.434661 7.537601 4.812730 14 6 0 2.941156 7.316329 5.144910 15 6 0 2.031443 8.100905 4.136423 16 6 0 1.214644 7.399743 3.244327 17 6 0 0.450444 8.104296 2.325810 18 6 0 0.415379 9.502417 2.322017 19 6 0 1.260635 10.159210 3.182619 20 6 0 2.073236 9.493009 4.051837 21 6 0 2.591240 7.835549 6.479797 22 6 0 2.218593 7.112889 7.602255 23 6 0 1.740008 5.491895 9.350896 24 6 0 1.635602 6.830860 9.731942 25 6 0 1.261945 7.311171 11.071404 26 6 0 1.083991 6.430917 12.146399 27 6 0 0.728404 6.905959 13.398164 28 6 0 0.545817 8.280875 13.594525 29 6 0 0.724659 9.170008 12.526664 30 6 0 1.079797 8.684864 11.279007 31 6 0 0.178848 8.774521 14.885349 32 1 0 5.307293 7.924732 0.469031 33 1 0 4.780201 5.060946 3.441639 34 1 0 1.208108 6.317313 3.196496 35 1 0 -0.320004 10.009960 1.699920 36 1 0 2.609012 8.912316 6.611812 37 1 0 1.563731 4.610698 9.952254 38 1 0 1.229318 5.363501 12.016863 39 1 0 0.593143 6.220260 14.227496 40 1 0 0.583376 10.234182 12.681992 41 1 0 1.220763 9.363775 10.445427 42 1 0 4.696108 8.584342 4.955801 43 1 0 5.023943 6.914705 5.491211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.045138 0.000000 3 F 5.683675 5.442522 0.000000 4 O 2.793605 4.937794 4.250119 0.000000 5 H 2.766906 4.447631 4.573816 0.966035 0.000000 6 N 6.838651 5.609231 5.608769 4.199952 4.789548 7 N 6.513172 5.387251 3.608104 4.009890 4.663071 8 N 5.314032 5.451110 3.712912 2.862683 3.644748 9 N 2.599558 7.612235 4.763164 4.200171 4.222319 10 N 9.349382 14.563754 11.586242 11.715743 11.601098 11 C 7.264143 5.457451 4.844983 4.599856 5.189388 12 C 5.574045 5.578444 4.981537 3.041873 3.758096 13 C 4.281433 5.815417 3.000272 2.350479 3.197504 14 C 3.332784 4.913454 2.865111 1.408899 1.947208 15 C 4.527210 3.619683 2.368468 2.463260 2.521345 16 C 5.024193 2.345028 3.635331 2.784948 2.488479 17 C 6.307263 1.340942 4.102611 4.171739 3.817978 18 C 7.044043 2.370141 3.637266 5.063012 4.819733 19 C 6.683651 3.599143 2.371175 4.857667 4.804386 20 C 5.541815 4.086983 1.361314 3.763931 3.875258 21 C 2.813763 5.806193 2.887399 2.392180 2.670356 22 C 1.773206 6.639071 4.201076 2.865039 2.954214 23 C 1.694101 8.363724 6.627771 4.439089 4.342739 24 C 2.558940 8.503845 6.089827 4.897195 4.840514 25 C 3.991658 9.724166 7.087221 6.355415 6.275556 26 C 4.686060 10.805744 8.442364 7.306864 7.197487 27 C 6.063662 11.977030 9.452607 8.645202 8.527792 28 C 6.766591 12.178008 9.303426 9.133076 9.030138 29 C 6.312411 11.235727 8.096237 8.398012 8.321051 30 C 5.002841 9.981886 6.898079 7.014435 6.952791 31 C 8.190982 13.484772 10.544886 10.557411 10.447333 32 H 8.307784 5.748229 5.413221 5.617033 6.145549 33 H 5.013397 5.958153 5.580736 2.736092 3.447982 34 H 4.733670 2.553304 4.532436 2.435179 1.993151 35 H 8.022126 2.603340 4.540917 6.104275 5.796504 36 H 3.761063 6.100546 2.220316 3.374402 3.635051 37 H 2.427683 9.124188 7.695484 5.212145 5.071039 38 H 4.398801 10.848565 8.829803 7.153127 7.033862 39 H 6.753437 12.837809 10.480453 9.432151 9.300807 40 H 7.146441 11.588168 8.224807 9.027867 8.962668 41 H 4.949829 9.305647 5.953177 6.577880 6.546745 42 H 4.944536 6.221152 2.334849 3.302026 4.058860 43 H 3.935723 6.708287 3.895847 2.527640 3.468783 6 7 8 9 10 6 N 0.000000 7 N 2.262682 0.000000 8 N 2.188200 1.350177 0.000000 9 N 8.017629 6.940841 6.043645 0.000000 10 N 15.575620 14.365732 13.544652 7.600402 0.000000 11 C 1.358552 1.319551 2.078160 8.015578 15.527087 12 C 1.317676 2.206792 1.347890 6.808861 14.336219 13 C 3.591914 2.425552 1.438846 4.691339 12.129134 14 C 4.341772 3.388356 2.480076 3.777740 11.368236 15 C 4.474895 3.300646 2.944834 4.634897 12.040554 16 C 4.437114 3.837870 3.545727 5.559368 12.882947 17 C 5.136430 4.459820 4.534823 6.599092 13.662607 18 C 5.853438 4.692054 5.037063 6.837236 13.626982 19 C 5.823486 4.212683 4.584851 6.116766 12.864185 20 C 5.181801 3.489017 3.577272 5.030028 12.087578 21 C 5.770243 4.602047 3.773309 2.380736 9.926405 22 C 6.750278 5.847082 4.862219 1.337750 8.896267 23 C 8.484980 7.990475 6.838369 2.305489 7.769287 24 C 8.884313 8.033240 7.019607 1.343041 6.858890 25 C 10.305600 9.338183 8.381051 2.436527 5.387927 26 C 11.304373 10.504467 9.467067 3.717001 4.829508 27 C 12.621948 11.724081 10.732832 4.856826 3.506722 28 C 13.028053 11.907079 11.033338 5.057820 2.591629 29 C 12.177895 10.896858 10.122270 4.210877 3.510941 30 C 10.809044 9.577268 8.772546 2.826425 4.832423 31 C 14.431528 13.257054 12.414615 6.455662 1.161743 32 H 2.150379 2.097908 3.120165 8.961916 16.437644 33 H 2.148320 3.233168 2.134728 6.600887 14.035690 34 H 4.235981 4.185556 3.656472 5.770172 13.121816 35 H 6.702103 5.604676 6.056122 7.741223 14.260531 36 H 6.277615 4.757148 4.185287 2.556020 9.717413 37 H 9.206539 8.890989 7.687100 3.342569 7.710162 38 H 11.151405 10.563985 9.440172 4.076269 5.629294 39 H 13.422179 12.630358 11.591103 5.821699 3.485320 40 H 12.674736 11.241348 10.573361 4.848881 3.492456 41 H 10.209413 8.827706 8.128376 2.458218 5.653616 42 H 4.201794 2.486813 2.048594 4.798576 12.003062 43 H 3.983081 3.226691 2.077927 4.590172 11.858588 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460643 2.519552 0.000000 14 C 4.318634 3.263374 1.545918 0.000000 15 C 4.168501 3.763327 2.559329 1.568497 0.000000 16 C 4.316888 3.943594 3.584328 2.569049 1.398079 17 C 4.809083 4.940330 4.730741 3.843418 2.403724 18 C 5.218927 5.711147 5.120429 4.373472 2.804990 19 C 5.039863 5.534071 4.427701 3.841446 2.395935 20 C 4.518940 4.643735 3.158941 2.585736 1.395298 21 C 5.670358 4.648286 2.503215 1.474434 2.423879 22 C 6.837910 5.534016 3.587867 2.569442 3.608766 23 C 8.840517 7.205467 5.660478 4.739371 5.838030 24 C 9.033933 7.625286 5.703758 4.793852 5.751481 25 C 10.394742 9.049789 7.020570 6.159798 7.022092 26 C 11.505400 10.020518 8.138455 7.297525 8.236883 27 C 12.769005 11.342331 9.372566 8.554583 9.428979 28 C 13.031743 11.781393 9.633042 8.835383 9.575759 29 C 12.067960 10.973957 8.713991 7.927123 8.558434 30 C 10.726139 9.603948 7.374556 6.554747 7.229325 31 C 14.404061 13.189058 11.004525 10.229019 10.928187 32 H 1.081409 3.128933 4.447368 5.275661 4.920569 33 H 3.145846 1.080357 2.851860 3.371938 4.156892 34 H 4.448917 3.696728 3.809457 2.792455 2.177738 35 H 6.026688 6.680965 6.197499 5.455160 3.887202 36 H 5.950434 5.258157 2.908528 2.193011 2.668243 37 H 9.669639 7.926801 6.574473 5.685798 6.798837 38 H 11.479161 9.855117 8.179270 7.346269 8.380818 39 H 13.638935 12.129293 10.253315 9.444993 10.365099 40 H 12.456686 11.513589 9.166746 8.419062 8.926058 41 H 10.016577 9.056196 6.737309 5.936941 6.485027 42 H 3.735414 3.333907 1.088343 2.173357 2.829406 43 H 4.103962 2.775461 1.093429 2.149239 3.492503 16 17 18 19 20 16 C 0.000000 17 C 1.387109 0.000000 18 C 2.431198 1.398566 0.000000 19 C 2.760540 2.369220 1.373489 0.000000 20 C 2.402294 2.746115 2.396009 1.363702 0.000000 21 C 3.543052 4.680903 4.979956 4.247504 2.985045 22 C 4.481265 5.652443 6.069790 5.452608 4.276865 23 C 6.419196 7.605225 8.200249 7.749920 6.648307 24 C 6.526100 7.607696 7.970769 7.356095 6.288255 25 C 7.827722 8.818901 9.059251 8.387149 7.395468 26 C 8.955590 9.982262 10.315021 9.709826 8.710738 27 C 10.177459 11.140481 11.380713 10.734257 9.790569 28 C 10.409147 11.270502 11.339252 10.604098 9.739876 29 C 9.462331 10.260037 10.214743 9.411533 8.587530 30 C 8.137924 8.994048 9.018732 8.231519 7.339756 31 C 11.767595 12.580341 12.586624 11.833913 11.021339 32 H 4.972690 5.202774 5.463833 5.360214 5.074949 33 H 4.268735 5.408683 6.327076 6.200542 5.229071 34 H 1.083506 2.127312 3.396766 3.842281 3.400750 35 H 3.399054 2.148693 1.088757 2.172347 3.395048 36 H 3.946149 4.866428 4.854131 3.890016 2.679129 37 H 7.273027 8.462109 9.136091 8.758185 7.675382 38 H 9.005770 10.101243 10.572756 10.052048 9.011475 39 H 11.063790 12.050730 12.350894 11.745219 10.790996 40 H 9.874314 10.573770 10.387146 9.523780 8.789119 41 H 7.464135 8.252749 8.164414 7.306346 6.451466 42 H 4.056231 5.017267 5.109240 4.174549 2.919295 43 H 4.449102 5.687863 6.162703 5.478950 4.174460 21 22 23 24 25 21 C 0.000000 22 C 1.386007 0.000000 23 C 3.802699 2.431956 0.000000 24 C 3.535405 2.225980 1.396039 0.000000 25 C 4.808831 3.604093 2.549208 1.471216 0.000000 26 C 6.029525 4.733039 3.021086 2.508751 1.400760 27 C 7.224825 5.987992 4.404918 3.777544 2.421296 28 C 7.416295 6.330061 5.216598 4.267285 2.796302 29 C 6.467573 5.541965 4.964368 3.756581 2.421101 30 C 5.102766 4.157700 3.787947 2.477834 1.401182 31 C 8.795146 7.743709 6.621406 5.697153 4.226188 32 H 6.596530 7.815500 9.875816 10.023941 11.364489 33 H 4.660513 5.299343 6.659415 7.251828 8.697986 34 H 3.872747 4.589634 6.232245 6.569516 7.937559 35 H 6.004218 7.048054 9.121074 8.856887 9.879815 36 H 1.084975 2.090776 4.467329 3.874945 4.926076 37 H 4.849062 3.494610 1.081302 2.232224 2.938729 38 H 6.214898 4.850545 2.717475 2.745738 2.165266 39 H 8.162621 6.879876 5.062316 4.655057 3.405627 40 H 6.946379 6.182244 5.909593 4.625211 3.405649 41 H 4.465412 3.761088 4.056978 2.663984 2.146328 42 H 2.704390 3.912413 6.133401 5.937417 7.128467 43 H 2.782678 3.516500 5.263629 5.428783 6.741541 26 27 28 29 30 26 C 0.000000 27 C 1.385288 0.000000 28 C 2.410196 1.400818 0.000000 29 C 2.788609 2.425994 1.401025 0.000000 30 C 2.415091 2.789051 2.410387 1.384967 0.000000 31 C 3.716666 2.450561 1.429887 2.453103 3.718258 32 H 12.507146 13.753785 13.967000 12.959080 11.632073 33 H 9.555713 10.906582 11.462070 10.764269 9.394154 34 H 8.951485 10.229891 10.602510 9.768501 8.423108 35 H 11.131473 12.148371 12.050768 10.909410 9.771092 36 H 6.254174 7.322345 7.308473 6.213104 4.916599 37 H 2.890955 4.223777 5.269961 5.302729 4.311995 38 H 1.085024 2.130279 3.386335 3.873510 3.405619 39 H 2.148551 1.084559 2.156160 3.407512 3.873589 40 H 3.873280 3.407492 2.156278 1.084691 2.148298 41 H 3.393180 3.873233 3.397799 2.148304 1.084273 42 H 8.330026 9.478035 9.588773 8.569327 7.284967 43 H 7.749117 8.998425 9.358618 8.547972 7.224150 31 32 33 34 35 31 C 0.000000 32 H 15.324924 0.000000 33 H 12.881055 4.161188 0.000000 34 H 11.988600 5.179399 3.794523 0.000000 35 H 13.252574 6.126151 7.316995 4.267377 0.000000 36 H 8.624158 6.781578 5.440323 4.512312 5.823284 37 H 6.602329 10.720475 7.275748 6.977053 10.039996 38 H 4.578947 12.511683 9.286268 8.871814 11.420565 39 H 2.669955 14.643216 11.627991 11.048555 13.120054 40 H 2.673768 13.296818 11.391218 10.281381 11.021447 41 H 4.598446 10.876537 8.957510 7.863084 8.903675 42 H 10.910441 4.575996 3.835893 4.516716 6.147726 43 H 10.732366 5.130568 2.774270 4.492571 7.246534 36 37 38 39 40 36 H 0.000000 37 H 5.545727 0.000000 38 H 6.611522 2.222871 0.000000 39 H 8.325235 4.670163 2.454720 0.000000 40 H 6.534342 6.327412 4.958142 4.301191 0.000000 41 H 4.102153 4.790886 4.297869 4.957785 2.483162 42 H 2.684382 7.110989 8.500062 10.410933 8.906771 43 H 3.328376 6.097739 7.706462 9.820230 9.079917 41 42 43 41 H 0.000000 42 H 6.543816 0.000000 43 H 6.708680 1.783767 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179757 0.0584184 0.0553472 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3295091005 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.000755 -0.000507 0.000325 Rot= 1.000000 0.000009 -0.000003 -0.000030 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37023507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2731. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2839 2593. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1709 220. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606677 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001925 0.000016614 0.000007513 2 9 -0.000005707 -0.000005751 -0.000009818 3 9 -0.000013097 -0.000013094 -0.000011904 4 8 0.000023080 0.000044884 -0.000006464 5 1 -0.000018435 -0.000005345 0.000002103 6 7 0.000023077 0.000005219 -0.000011618 7 7 0.000019803 0.000000553 0.000011373 8 7 0.000003394 0.000001260 -0.000023265 9 7 -0.000001104 0.000004463 -0.000003860 10 7 0.000014679 0.000000090 -0.000000008 11 6 -0.000031934 -0.000006893 -0.000002894 12 6 -0.000011141 0.000009828 0.000020569 13 6 -0.000012925 0.000002031 0.000003818 14 6 -0.000001233 -0.000059919 0.000031729 15 6 -0.000014802 0.000021963 -0.000015704 16 6 0.000000395 -0.000001877 -0.000005012 17 6 0.000009228 0.000013461 0.000014318 18 6 0.000002265 -0.000003819 0.000000553 19 6 -0.000011484 -0.000012484 -0.000008633 20 6 0.000027162 0.000009554 0.000026021 21 6 0.000007446 0.000002987 -0.000028347 22 6 -0.000004055 -0.000017138 0.000009006 23 6 0.000004097 0.000003779 -0.000006384 24 6 -0.000005068 -0.000005031 0.000011398 25 6 0.000001919 0.000009310 -0.000002324 26 6 -0.000000878 0.000001696 -0.000007720 27 6 0.000000866 0.000009899 0.000003795 28 6 0.000015508 -0.000005909 -0.000010063 29 6 -0.000001155 -0.000000363 0.000012230 30 6 0.000005441 -0.000015240 -0.000007111 31 6 -0.000027620 0.000001591 0.000006667 32 1 0.000000933 0.000000870 -0.000003840 33 1 -0.000000536 -0.000003461 0.000001616 34 1 -0.000003090 -0.000000680 0.000001356 35 1 -0.000003095 0.000000902 0.000001322 36 1 0.000001363 0.000003473 0.000003025 37 1 0.000002861 -0.000005928 -0.000000295 38 1 -0.000000724 -0.000003885 -0.000001156 39 1 0.000000815 -0.000001213 0.000002537 40 1 0.000000537 0.000001095 0.000001073 41 1 0.000000059 0.000001860 -0.000002406 42 1 0.000000871 0.000004429 -0.000001431 43 1 0.000004210 -0.000003782 -0.000001764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059919 RMS 0.000012282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039347 RMS 0.000005603 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= -3.65D-08 DEPred=-5.01D-08 R= 7.29D-01 Trust test= 7.29D-01 RLast= 2.85D-03 DXMaxT set to 8.48D-02 ITU= 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00216 0.00243 0.00931 0.01147 0.01195 Eigenvalues --- 0.01345 0.01478 0.01567 0.01709 0.01747 Eigenvalues --- 0.01795 0.01845 0.01994 0.02029 0.02054 Eigenvalues --- 0.02074 0.02080 0.02106 0.02138 0.02147 Eigenvalues --- 0.02180 0.02182 0.02198 0.02212 0.02215 Eigenvalues --- 0.02247 0.02284 0.02294 0.02328 0.02336 Eigenvalues --- 0.02465 0.02510 0.02523 0.03192 0.04246 Eigenvalues --- 0.04512 0.05506 0.06478 0.07278 0.07662 Eigenvalues --- 0.08174 0.08298 0.09445 0.12728 0.13699 Eigenvalues --- 0.15614 0.15850 0.15976 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16009 0.16055 0.16068 Eigenvalues --- 0.16563 0.17295 0.20225 0.22026 0.22349 Eigenvalues --- 0.22921 0.23186 0.23502 0.23704 0.23743 Eigenvalues --- 0.23882 0.24077 0.24718 0.24918 0.24949 Eigenvalues --- 0.25000 0.25085 0.25328 0.25703 0.25879 Eigenvalues --- 0.27275 0.27820 0.29235 0.33272 0.34297 Eigenvalues --- 0.34425 0.34519 0.34951 0.35140 0.35317 Eigenvalues --- 0.35367 0.35392 0.35461 0.35516 0.35647 Eigenvalues --- 0.35815 0.35838 0.36031 0.36492 0.38290 Eigenvalues --- 0.40064 0.41075 0.41717 0.42394 0.42448 Eigenvalues --- 0.43773 0.44400 0.44769 0.45520 0.45732 Eigenvalues --- 0.46441 0.46709 0.46766 0.47055 0.48563 Eigenvalues --- 0.49172 0.49994 0.51673 0.52228 0.52448 Eigenvalues --- 0.53756 0.54213 0.55606 0.56715 0.57789 Eigenvalues --- 0.60297 0.66015 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.41681667D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.00616 0.36949 -0.26330 -0.12628 0.01393 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00063397 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35087 -0.00001 -0.00000 -0.00005 -0.00005 3.35082 R2 3.20139 -0.00001 -0.00001 -0.00002 -0.00003 3.20135 R3 2.53401 0.00001 -0.00001 0.00002 0.00002 2.53403 R4 2.57251 -0.00002 0.00000 -0.00005 -0.00005 2.57246 R5 1.82554 0.00002 -0.00004 0.00003 -0.00001 1.82553 R6 2.66243 -0.00004 0.00005 -0.00010 -0.00005 2.66238 R7 2.56729 -0.00000 0.00001 -0.00000 0.00001 2.56730 R8 2.49005 0.00001 0.00000 0.00003 0.00003 2.49008 R9 2.55146 -0.00001 0.00001 -0.00001 0.00000 2.55147 R10 2.49359 0.00000 -0.00000 0.00001 0.00000 2.49359 R11 2.54714 -0.00001 -0.00000 -0.00003 -0.00003 2.54711 R12 2.71903 0.00001 0.00001 0.00002 0.00002 2.71905 R13 2.52798 0.00000 -0.00000 -0.00000 -0.00001 2.52798 R14 2.53798 0.00001 0.00000 0.00002 0.00002 2.53800 R15 2.19538 -0.00000 0.00000 -0.00000 0.00000 2.19538 R16 2.04357 0.00000 -0.00000 0.00001 0.00001 2.04357 R17 2.04158 0.00000 -0.00001 0.00001 0.00001 2.04159 R18 2.92136 0.00000 -0.00003 0.00001 -0.00002 2.92135 R19 2.05667 0.00000 -0.00000 0.00001 0.00000 2.05667 R20 2.06628 0.00000 -0.00001 0.00001 0.00000 2.06628 R21 2.96403 0.00001 -0.00004 0.00007 0.00003 2.96406 R22 2.78628 -0.00001 -0.00001 -0.00003 -0.00004 2.78624 R23 2.64199 0.00000 0.00001 -0.00001 0.00000 2.64199 R24 2.63673 -0.00001 0.00001 -0.00000 0.00001 2.63674 R25 2.62126 -0.00000 -0.00000 -0.00001 -0.00001 2.62124 R26 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R27 2.64291 -0.00001 0.00002 -0.00002 0.00000 2.64291 R28 2.59552 -0.00001 0.00001 -0.00002 -0.00001 2.59551 R29 2.05745 0.00000 -0.00000 0.00000 0.00000 2.05745 R30 2.57702 0.00001 0.00000 0.00001 0.00001 2.57703 R31 2.61917 0.00001 -0.00001 0.00003 0.00002 2.61919 R32 2.05031 0.00000 0.00000 0.00001 0.00001 2.05031 R33 2.63813 0.00000 0.00000 -0.00000 0.00000 2.63813 R34 2.04336 0.00000 -0.00000 0.00001 0.00001 2.04337 R35 2.78020 -0.00001 0.00000 -0.00002 -0.00001 2.78018 R36 2.64705 -0.00000 0.00000 -0.00001 -0.00000 2.64705 R37 2.64785 -0.00001 0.00000 -0.00002 -0.00002 2.64783 R38 2.61782 0.00001 0.00000 0.00001 0.00002 2.61783 R39 2.05040 0.00000 -0.00001 0.00001 0.00000 2.05040 R40 2.64716 -0.00001 0.00000 -0.00001 -0.00001 2.64715 R41 2.04952 0.00000 -0.00001 0.00001 -0.00000 2.04952 R42 2.64755 -0.00001 0.00000 -0.00001 -0.00001 2.64755 R43 2.70210 0.00001 -0.00001 0.00003 0.00002 2.70211 R44 2.61721 0.00001 -0.00000 0.00002 0.00002 2.61723 R45 2.04977 0.00000 -0.00001 0.00000 -0.00000 2.04977 R46 2.04898 0.00000 -0.00000 0.00001 0.00000 2.04898 A1 1.55418 0.00001 -0.00001 0.00002 0.00001 1.55419 A2 1.89743 0.00000 0.00001 0.00002 0.00004 1.89747 A3 1.78654 -0.00000 0.00000 0.00000 0.00001 1.78654 A4 1.78417 -0.00000 0.00001 -0.00000 0.00001 1.78418 A5 1.91556 0.00001 -0.00001 0.00002 0.00001 1.91557 A6 2.10853 0.00000 -0.00001 0.00003 0.00002 2.10855 A7 2.25814 -0.00001 0.00002 -0.00005 -0.00003 2.25811 A8 1.95945 0.00000 -0.00000 0.00000 -0.00000 1.95945 A9 2.01256 0.00000 -0.00001 -0.00001 -0.00002 2.01254 A10 2.15029 -0.00000 0.00000 -0.00001 -0.00000 2.15029 A11 2.12032 0.00000 0.00001 0.00001 0.00002 2.12033 A12 1.92593 -0.00000 0.00001 -0.00002 -0.00001 1.92592 A13 2.21586 0.00000 0.00001 0.00001 0.00002 2.21589 A14 2.14139 0.00000 -0.00002 0.00000 -0.00002 2.14138 A15 1.96063 0.00000 -0.00001 0.00001 0.00000 1.96063 A16 1.87629 -0.00000 -0.00001 -0.00000 -0.00002 1.87627 A17 1.91167 -0.00000 0.00003 -0.00005 -0.00002 1.91165 A18 1.91930 -0.00000 0.00001 0.00001 0.00002 1.91932 A19 1.88156 0.00000 0.00000 0.00002 0.00003 1.88159 A20 1.91438 0.00000 -0.00002 0.00001 -0.00001 1.91437 A21 1.83794 0.00000 0.00002 -0.00001 0.00001 1.83795 A22 1.94669 0.00000 0.00006 -0.00008 -0.00002 1.94667 A23 1.95664 0.00001 -0.00008 0.00012 0.00005 1.95669 A24 1.92898 -0.00000 0.00006 -0.00005 0.00001 1.92899 A25 1.95348 -0.00000 0.00003 0.00001 0.00004 1.95352 A26 1.84244 -0.00000 -0.00009 -0.00000 -0.00009 1.84235 A27 2.09238 0.00000 0.00006 -0.00006 -0.00000 2.09237 A28 2.11843 -0.00001 -0.00002 0.00003 0.00001 2.11844 A29 2.07053 0.00001 -0.00004 0.00004 -0.00000 2.07053 A30 2.08250 -0.00000 0.00001 -0.00000 0.00001 2.08251 A31 2.13260 0.00000 0.00004 -0.00002 0.00002 2.13261 A32 2.06561 0.00000 -0.00005 0.00003 -0.00002 2.06559 A33 2.06880 0.00000 -0.00001 0.00001 -0.00000 2.06879 A34 2.09072 -0.00000 0.00001 -0.00000 0.00001 2.09074 A35 2.12161 0.00000 -0.00001 -0.00000 -0.00001 2.12160 A36 2.04982 -0.00000 0.00002 -0.00002 -0.00001 2.04981 A37 2.07659 0.00000 -0.00002 0.00002 -0.00001 2.07659 A38 2.15408 0.00000 0.00000 0.00001 0.00001 2.15409 A39 2.13232 0.00001 -0.00004 0.00006 0.00002 2.13235 A40 2.06730 0.00000 -0.00004 0.00005 0.00002 2.06732 A41 2.11102 0.00001 -0.00001 0.00002 0.00001 2.11103 A42 2.10389 -0.00001 0.00004 -0.00007 -0.00003 2.10386 A43 2.23115 0.00001 -0.00001 0.00006 0.00004 2.23120 A44 2.04402 -0.00000 -0.00000 -0.00000 -0.00000 2.04401 A45 2.00790 -0.00001 0.00002 -0.00006 -0.00004 2.00786 A46 1.96540 -0.00000 0.00001 -0.00000 0.00000 1.96540 A47 2.18980 0.00000 -0.00001 0.00002 0.00000 2.18980 A48 2.12683 -0.00000 0.00001 -0.00001 -0.00000 2.12683 A49 1.94507 -0.00000 0.00001 -0.00001 0.00001 1.94507 A50 2.10154 -0.00000 -0.00001 -0.00003 -0.00003 2.10151 A51 2.23653 0.00000 -0.00001 0.00003 0.00003 2.23655 A52 2.00062 -0.00000 -0.00001 -0.00001 -0.00002 2.00059 A53 2.09221 -0.00000 0.00001 -0.00002 -0.00001 2.09220 A54 2.19029 0.00001 0.00000 0.00003 0.00003 2.19032 A55 2.12447 0.00000 0.00000 -0.00000 -0.00000 2.12447 A56 2.08057 -0.00000 -0.00000 -0.00000 -0.00000 2.08057 A57 2.07815 0.00000 -0.00000 0.00000 0.00000 2.07815 A58 2.10666 -0.00000 0.00000 -0.00001 -0.00000 2.10665 A59 2.10549 0.00000 0.00001 -0.00000 0.00001 2.10550 A60 2.07101 0.00000 -0.00001 0.00001 -0.00000 2.07101 A61 2.09059 0.00000 -0.00000 0.00000 -0.00000 2.09059 A62 2.10154 0.00000 -0.00000 0.00000 -0.00000 2.10154 A63 2.09105 -0.00000 0.00001 -0.00000 0.00000 2.09105 A64 2.09372 -0.00000 0.00000 0.00000 0.00001 2.09373 A65 2.09306 0.00000 -0.00000 0.00000 -0.00000 2.09306 A66 2.09640 -0.00000 0.00000 -0.00001 -0.00001 2.09640 A67 2.09100 -0.00000 -0.00000 -0.00001 -0.00001 2.09099 A68 2.09076 -0.00000 0.00000 0.00000 0.00000 2.09077 A69 2.10142 0.00000 -0.00000 0.00000 0.00000 2.10142 A70 2.10625 0.00000 0.00000 0.00000 0.00000 2.10625 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10200 -0.00000 -0.00000 -0.00000 -0.00001 2.10200 A73 3.14026 0.00000 0.00003 -0.00004 -0.00001 3.14026 A74 3.14100 0.00002 0.00030 0.00017 0.00047 3.14147 D1 -0.00420 0.00000 0.00004 -0.00003 0.00001 -0.00419 D2 3.08627 0.00000 0.00007 -0.00001 0.00006 3.08633 D3 -0.00265 0.00000 -0.00004 0.00006 0.00002 -0.00263 D4 3.12878 0.00000 0.00002 0.00006 0.00007 3.12885 D5 -2.88565 0.00000 0.00058 -0.00018 0.00041 -2.88524 D6 -0.79269 -0.00000 0.00070 -0.00028 0.00042 -0.79227 D7 1.26928 -0.00000 0.00057 -0.00025 0.00032 1.26960 D8 0.00276 0.00001 -0.00013 0.00029 0.00016 0.00292 D9 3.13753 -0.00000 0.00001 -0.00002 -0.00001 3.13752 D10 -0.00579 -0.00001 0.00008 -0.00018 -0.00010 -0.00589 D11 3.13458 -0.00000 0.00006 -0.00009 -0.00004 3.13454 D12 -0.00492 0.00001 -0.00007 0.00015 0.00008 -0.00484 D13 -3.10369 0.00001 -0.00006 0.00017 0.00012 -3.10358 D14 0.00132 -0.00001 0.00012 -0.00028 -0.00015 0.00117 D15 -3.13358 0.00000 -0.00001 0.00003 0.00002 -3.13356 D16 0.00712 0.00000 -0.00001 0.00002 0.00001 0.00714 D17 -3.13331 -0.00000 0.00001 -0.00006 -0.00004 -3.13335 D18 3.10113 0.00000 -0.00002 -0.00000 -0.00003 3.10110 D19 -0.03930 -0.00000 0.00000 -0.00008 -0.00008 -0.03938 D20 1.78488 -0.00000 0.00002 -0.00005 -0.00003 1.78485 D21 -0.32889 -0.00000 0.00002 -0.00007 -0.00005 -0.32894 D22 -2.40793 0.00000 0.00004 -0.00005 -0.00002 -2.40795 D23 -1.30456 -0.00000 0.00003 -0.00002 0.00001 -1.30455 D24 2.86485 -0.00000 0.00003 -0.00004 -0.00000 2.86485 D25 0.78581 0.00000 0.00005 -0.00002 0.00003 0.78584 D26 0.01014 -0.00000 -0.00003 -0.00001 -0.00004 0.01010 D27 -3.08243 -0.00000 -0.00006 -0.00002 -0.00008 -3.08251 D28 -0.01247 0.00000 -0.00000 0.00005 0.00005 -0.01242 D29 3.14097 0.00000 -0.00000 0.00000 -0.00000 3.14096 D30 1.14397 -0.00000 0.00011 -0.00010 0.00001 1.14398 D31 -0.96066 -0.00000 0.00000 0.00002 0.00002 -0.96064 D32 -3.00891 0.00001 0.00005 0.00005 0.00010 -3.00881 D33 -3.05031 -0.00000 0.00010 -0.00010 -0.00000 -3.05031 D34 1.12825 -0.00000 -0.00001 0.00002 0.00001 1.12825 D35 -0.92000 0.00001 0.00004 0.00005 0.00009 -0.91992 D36 -0.96383 -0.00000 0.00008 -0.00006 0.00002 -0.96381 D37 -3.06846 -0.00000 -0.00003 0.00006 0.00003 -3.06843 D38 1.16648 0.00001 0.00002 0.00009 0.00011 1.16659 D39 -0.05660 0.00000 0.00003 0.00002 0.00004 -0.05655 D40 -3.13191 0.00000 0.00001 -0.00002 -0.00000 -3.13191 D41 1.98180 0.00000 0.00012 -0.00007 0.00005 1.98186 D42 -1.09351 0.00000 0.00011 -0.00010 0.00001 -1.09350 D43 -2.18589 -0.00000 0.00014 -0.00009 0.00005 -2.18584 D44 1.02198 -0.00000 0.00013 -0.00012 0.00001 1.02199 D45 0.09884 -0.00000 -0.00033 -0.00003 -0.00037 0.09847 D46 -3.02589 0.00000 -0.00025 -0.00003 -0.00028 -3.02617 D47 -1.96198 -0.00001 -0.00033 -0.00011 -0.00044 -1.96242 D48 1.19648 -0.00001 -0.00025 -0.00011 -0.00036 1.19612 D49 2.22171 0.00000 -0.00036 -0.00005 -0.00042 2.22129 D50 -0.90302 0.00000 -0.00028 -0.00005 -0.00034 -0.90335 D51 -3.10215 0.00000 -0.00006 -0.00001 -0.00006 -3.10222 D52 -0.03737 0.00000 -0.00008 0.00009 0.00001 -0.03737 D53 -0.02503 -0.00000 -0.00004 0.00002 -0.00002 -0.02505 D54 3.03975 0.00000 -0.00007 0.00012 0.00005 3.03980 D55 0.06404 0.00000 0.00011 0.00004 0.00014 0.06418 D56 -3.12475 0.00000 0.00013 0.00003 0.00016 -3.12460 D57 -3.01208 0.00000 0.00009 0.00001 0.00010 -3.01199 D58 0.08231 0.00000 0.00011 0.00000 0.00011 0.08242 D59 -3.14010 -0.00000 -0.00001 -0.00010 -0.00010 -3.14020 D60 -0.06763 -0.00000 -0.00006 -0.00003 -0.00009 -0.06772 D61 0.07536 -0.00000 0.00001 -0.00018 -0.00017 0.07519 D62 -3.13536 -0.00000 -0.00004 -0.00012 -0.00016 -3.13552 D63 -3.11004 0.00000 0.00004 0.00007 0.00011 -3.10993 D64 0.10767 0.00000 0.00008 0.00011 0.00019 0.10786 D65 0.10153 0.00000 0.00009 0.00001 0.00010 0.10163 D66 -2.96394 0.00000 0.00013 0.00004 0.00017 -2.96377 D67 -0.04343 0.00000 -0.00002 0.00002 0.00000 -0.04343 D68 3.01837 -0.00000 -0.00006 -0.00001 -0.00008 3.01829 D69 3.04524 -0.00000 -0.00006 -0.00003 -0.00009 3.04515 D70 -0.04796 -0.00000 -0.00008 -0.00002 -0.00011 -0.04807 D71 0.08311 0.00000 0.00005 -0.00000 0.00004 0.08316 D72 -3.11405 0.00000 0.00008 0.00002 0.00010 -3.11396 D73 -3.07505 -0.00000 -0.00004 0.00000 -0.00004 -3.07508 D74 0.01097 0.00000 -0.00000 0.00002 0.00002 0.01099 D75 0.00916 -0.00000 0.00004 -0.00008 -0.00004 0.00912 D76 3.13814 -0.00000 0.00004 -0.00002 0.00002 3.13815 D77 -3.12128 -0.00000 -0.00003 -0.00007 -0.00010 -3.12139 D78 0.00770 -0.00000 -0.00003 -0.00002 -0.00005 0.00765 D79 -3.05448 -0.00000 -0.00029 -0.00020 -0.00049 -3.05498 D80 0.08638 -0.00000 -0.00029 -0.00019 -0.00049 0.08590 D81 0.10033 -0.00000 -0.00029 -0.00026 -0.00055 0.09978 D82 -3.04199 -0.00000 -0.00029 -0.00025 -0.00055 -3.04253 D83 -3.13845 -0.00000 -0.00001 -0.00001 -0.00002 -3.13847 D84 0.01123 -0.00000 -0.00004 -0.00003 -0.00007 0.01117 D85 0.00387 -0.00000 -0.00001 -0.00002 -0.00003 0.00384 D86 -3.12963 -0.00000 -0.00004 -0.00004 -0.00007 -3.12970 D87 3.13877 0.00000 0.00001 0.00001 0.00002 3.13878 D88 -0.00197 0.00000 0.00001 0.00001 0.00002 -0.00195 D89 -0.00353 0.00000 0.00001 0.00001 0.00002 -0.00351 D90 3.13892 0.00000 0.00001 0.00001 0.00003 3.13894 D91 -0.00144 0.00000 0.00001 0.00001 0.00001 -0.00143 D92 -3.14017 -0.00000 -0.00001 -0.00000 -0.00001 -3.14018 D93 3.13222 0.00000 0.00003 0.00003 0.00006 3.13228 D94 -0.00651 0.00000 0.00002 0.00002 0.00004 -0.00648 D95 -0.00137 -0.00000 -0.00000 0.00000 0.00000 -0.00137 D96 -3.14153 -0.00000 -0.00001 -0.00000 -0.00002 -3.14155 D97 3.13738 0.00000 0.00001 0.00001 0.00002 3.13740 D98 -0.00278 -0.00000 0.00000 0.00000 0.00000 -0.00278 D99 0.00170 0.00000 0.00000 -0.00000 -0.00000 0.00170 D100 -3.14070 -0.00000 -0.00000 -0.00000 -0.00001 -3.14071 D101 -3.14133 0.00000 0.00001 0.00000 0.00002 -3.14131 D102 -0.00054 0.00000 0.00001 0.00000 0.00001 -0.00053 D103 0.00078 -0.00000 -0.00001 -0.00000 -0.00001 0.00077 D104 3.14150 -0.00000 -0.00001 -0.00000 -0.00001 3.14148 D105 -3.14000 0.00000 -0.00000 -0.00000 -0.00001 -3.14001 D106 0.00072 0.00000 -0.00001 -0.00000 -0.00001 0.00071 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003387 0.000006 NO RMS Displacement 0.000634 0.000004 NO Predicted change in Energy=-2.814660D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188792 5.344050 7.724020 2 9 0 -0.328861 7.415553 1.479406 3 9 0 2.980819 10.161997 4.814663 4 8 0 2.741334 5.925043 5.047849 5 1 0 1.791826 5.750026 5.015938 6 7 0 5.123079 6.101381 1.593047 7 7 0 4.905825 8.156284 2.514930 8 7 0 4.748648 7.195669 3.450607 9 7 0 1.894885 7.713084 8.753040 10 7 0 -0.119677 9.174407 15.934404 11 6 0 5.128111 7.449264 1.423174 12 6 0 4.876235 5.980398 2.881745 13 6 0 4.435018 7.537727 4.812570 14 6 0 2.941603 7.316223 5.144965 15 6 0 2.031603 8.100710 4.136647 16 6 0 1.214723 7.399458 3.244694 17 6 0 0.450208 8.103915 2.326375 18 6 0 0.414836 9.502030 2.322720 19 6 0 1.260180 10.158916 3.183156 20 6 0 2.073173 9.492829 4.052101 21 6 0 2.591739 7.835409 6.479857 22 6 0 2.218869 7.112788 7.602280 23 6 0 1.739755 5.491854 9.350807 24 6 0 1.635529 6.830825 9.731886 25 6 0 1.261807 7.311195 11.071300 26 6 0 1.082944 6.430906 12.146114 27 6 0 0.727334 6.906018 13.397855 28 6 0 0.545629 8.281025 13.594356 29 6 0 0.725367 9.170189 12.526676 30 6 0 1.080522 8.684971 11.279043 31 6 0 0.178617 8.774740 14.885150 32 1 0 5.306718 7.925174 0.468678 33 1 0 4.780741 5.061222 3.441366 34 1 0 1.208290 6.317026 3.196847 35 1 0 -0.320874 10.009463 1.700921 36 1 0 2.609663 8.912171 6.611932 37 1 0 1.563308 4.610646 9.952106 38 1 0 1.227526 5.363403 12.016458 39 1 0 0.591358 6.220293 14.227048 40 1 0 0.584760 10.234435 12.682114 41 1 0 1.222167 9.363906 10.445594 42 1 0 4.696356 8.584496 4.955648 43 1 0 5.024518 6.914878 5.490906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044494 0.000000 3 F 5.683685 5.442506 0.000000 4 O 2.793697 4.937763 4.250119 0.000000 5 H 2.766966 4.447286 4.573806 0.966030 0.000000 6 N 6.839036 5.609244 5.608627 4.199936 4.789246 7 N 6.513490 5.387293 3.607950 4.009880 4.662844 8 N 5.314453 5.451154 3.712812 2.862688 3.644577 9 N 2.599535 7.611788 4.763113 4.200238 4.222575 10 N 9.349389 14.563114 11.586072 11.715837 11.601428 11 C 7.264446 5.457366 4.844789 4.599807 5.189042 12 C 5.574487 5.578463 4.981420 3.041853 3.757849 13 C 4.281856 5.815450 3.000249 2.350463 3.197452 14 C 3.332824 4.913464 2.865147 1.408872 1.947205 15 C 4.526933 3.619691 2.368464 2.463237 2.521183 16 C 5.023730 2.345027 3.635316 2.784925 2.488168 17 C 6.306671 1.340950 4.102593 4.171710 3.817654 18 C 7.043419 2.370158 3.637252 5.062979 4.819446 19 C 6.683165 3.599147 2.371164 4.857631 4.804170 20 C 5.541545 4.087004 1.361289 3.763915 3.875140 21 C 2.813747 5.806091 2.887433 2.392180 2.670532 22 C 1.773178 6.638689 4.201078 2.865105 2.954429 23 C 1.694083 8.362939 6.627751 4.439173 4.342862 24 C 2.558931 8.503185 6.089794 4.897290 4.840735 25 C 3.991647 9.723454 7.087143 6.355500 6.275793 26 C 4.686051 10.804692 8.442342 7.306950 7.197605 27 C 6.063664 11.976001 9.452555 8.645294 8.527954 28 C 6.766584 12.177265 9.303291 9.133157 9.030405 29 C 6.312405 11.235315 8.096042 8.398092 8.321420 30 C 5.002820 9.981516 6.897894 7.014505 6.953153 31 C 8.190985 13.484024 10.544740 10.557499 10.447616 32 H 8.308047 5.748133 5.413019 5.616986 6.145186 33 H 5.013912 5.958203 5.580642 2.736083 3.447802 34 H 4.733219 2.553272 4.532437 2.435176 1.992761 35 H 8.021360 2.603363 4.540906 6.104222 5.796175 36 H 3.761032 6.100624 2.220360 3.374407 3.635273 37 H 2.427649 9.123292 7.695463 5.212209 5.071110 38 H 4.398799 10.847263 8.829858 7.153220 7.033860 39 H 6.753442 12.836582 10.480437 9.432246 9.300904 40 H 7.146431 11.587988 8.224545 9.027938 8.963101 41 H 4.949806 9.305606 5.952915 6.577941 6.547198 42 H 4.944922 6.221213 2.334835 3.302016 4.058836 43 H 3.936450 6.708314 3.895869 2.527648 3.468828 6 7 8 9 10 6 N 0.000000 7 N 2.262674 0.000000 8 N 2.188194 1.350177 0.000000 9 N 8.017750 6.940908 6.043796 0.000000 10 N 15.575766 14.365742 13.544784 7.600390 0.000000 11 C 1.358555 1.319552 2.078169 8.015627 15.527111 12 C 1.317692 2.206787 1.347874 6.809019 14.336412 13 C 3.591914 2.425577 1.438857 4.691516 12.129268 14 C 4.341750 3.388356 2.480079 3.777740 11.368214 15 C 4.474868 3.300637 2.944840 4.634655 12.040262 16 C 4.437138 3.837913 3.545781 5.559033 12.882538 17 C 5.136501 4.459912 4.534909 6.598625 13.661961 18 C 5.853579 4.692223 5.037197 6.836657 13.626114 19 C 5.823575 4.212812 4.584950 6.116252 12.863420 20 C 5.181776 3.489007 3.577277 5.029722 12.087146 21 C 5.770221 4.602022 3.773312 2.380741 9.926386 22 C 6.750427 5.847200 4.862411 1.337747 8.896255 23 C 8.485355 7.990770 6.838770 2.305483 7.769326 24 C 8.884582 8.033438 7.019906 1.343051 6.858889 25 C 10.305841 9.338336 8.381311 2.436521 5.387934 26 C 11.304800 10.504811 9.467528 3.717012 4.829517 27 C 12.622342 11.724377 10.733248 4.856835 3.506721 28 C 13.028250 11.907164 11.033540 5.057805 2.591638 29 C 12.177918 10.896756 10.122279 4.210850 3.510944 30 C 10.809057 9.577167 8.772546 2.826384 4.832434 31 C 14.431721 13.257124 12.414806 6.455654 1.161743 32 H 2.150384 2.097922 3.120180 8.961933 16.437610 33 H 2.148350 3.233162 2.134708 6.601091 14.035967 34 H 4.236065 4.185647 3.656575 5.769893 13.121490 35 H 6.702341 5.604932 6.056310 7.740498 14.259377 36 H 6.277499 4.757010 4.185165 2.555985 9.717333 37 H 9.206961 8.891319 7.687537 3.342577 7.710268 38 H 11.152015 10.564521 9.440831 4.076305 5.629299 39 H 13.422690 12.630772 11.591639 5.821716 3.485316 40 H 12.674615 11.241083 10.573210 4.848842 3.492460 41 H 10.209250 8.827408 8.128171 2.458151 5.653626 42 H 4.201790 2.486835 2.048590 4.798728 12.003136 43 H 3.983064 3.226703 2.077924 4.590561 11.858957 11 12 13 14 15 11 C 0.000000 12 C 2.085291 0.000000 13 C 3.460666 2.519530 0.000000 14 C 4.318592 3.263340 1.545910 0.000000 15 C 4.168414 3.763300 2.559341 1.568511 0.000000 16 C 4.316830 3.943619 3.584363 2.569061 1.398080 17 C 4.809066 4.940392 4.730798 3.843431 2.403727 18 C 5.219002 5.711258 5.120518 4.373485 2.804989 19 C 5.039904 5.534140 4.427778 3.841455 2.395923 20 C 4.518856 4.643712 3.158964 2.585757 1.395304 21 C 5.670303 4.648268 2.503226 1.474414 2.423793 22 C 6.838001 5.534198 3.588087 2.569461 3.608556 23 C 8.840802 7.205896 5.660886 4.739395 5.837703 24 C 9.034118 7.625603 5.704079 4.793880 5.751190 25 C 10.394888 9.050078 7.020847 6.159805 7.021776 26 C 11.505732 10.021005 8.138938 7.297567 8.236489 27 C 12.769297 11.342783 9.372998 8.554616 9.428594 28 C 13.031831 11.781640 9.633255 8.835369 9.575432 29 C 12.067870 10.974021 8.714004 7.927077 8.558190 30 C 10.726047 9.603997 7.374556 6.554693 7.229089 31 C 14.404137 13.189302 11.004727 10.229007 10.927863 32 H 1.081413 3.128956 4.447401 5.275628 4.920486 33 H 3.145872 1.080361 2.851806 3.371899 4.156880 34 H 4.448918 3.696812 3.809521 2.792478 2.177751 35 H 6.026873 6.681141 6.197609 5.455157 3.887190 36 H 5.950284 5.258034 2.908387 2.192995 2.668268 37 H 9.669966 7.927276 6.574903 5.685811 6.798486 38 H 11.479679 9.855797 8.179956 7.346358 8.380382 39 H 13.639343 12.129864 10.253865 9.445049 10.364674 40 H 12.456441 11.513505 9.166594 8.418984 8.925869 41 H 10.016302 9.056056 6.737084 5.936846 6.484880 42 H 3.735443 3.333880 1.088345 2.173365 2.829438 43 H 4.103991 2.775421 1.093430 2.149252 3.492528 16 17 18 19 20 16 C 0.000000 17 C 1.387102 0.000000 18 C 2.431185 1.398566 0.000000 19 C 2.760518 2.369210 1.373483 0.000000 20 C 2.402300 2.746130 2.396022 1.363706 0.000000 21 C 3.542951 4.680776 4.979791 4.247348 2.984954 22 C 4.480965 5.652050 6.069330 5.452214 4.276633 23 C 6.418662 7.604501 8.199447 7.749282 6.647951 24 C 6.525647 7.607058 7.970016 7.355470 6.287905 25 C 7.827245 8.818209 9.058409 8.386438 7.395066 26 C 8.954927 9.981312 10.313934 9.708969 8.710279 27 C 10.176822 11.139544 11.379611 10.733375 9.790097 28 C 10.408667 11.269777 11.338330 10.603308 9.739429 29 C 9.462036 10.259570 10.214071 9.410896 8.587146 30 C 8.137647 8.993619 9.018117 8.230927 7.339391 31 C 11.767121 12.579610 12.585682 11.833105 11.020886 32 H 4.972632 5.202756 5.463923 5.360267 5.074868 33 H 4.268783 5.408761 6.327184 6.200604 5.229059 34 H 1.083508 2.127295 3.396751 3.842265 3.400766 35 H 3.399032 2.148690 1.088757 2.172347 3.395058 36 H 3.946194 4.866469 4.854125 3.889984 2.679126 37 H 7.272438 8.461306 9.135215 8.757503 7.675007 38 H 9.004972 10.100116 10.571530 10.051131 9.011007 39 H 11.063051 12.049646 12.349655 11.744259 10.790496 40 H 9.874150 10.573483 10.386642 9.523240 8.788769 41 H 7.464052 8.252588 8.164064 7.305921 6.451169 42 H 4.056285 5.017351 5.109363 4.174665 2.919342 43 H 4.449138 5.687915 6.162785 5.479026 4.174498 21 22 23 24 25 21 C 0.000000 22 C 1.386018 0.000000 23 C 3.802693 2.431938 0.000000 24 C 3.535423 2.225985 1.396040 0.000000 25 C 4.808832 3.604086 2.549222 1.471209 0.000000 26 C 6.029556 4.733045 3.021086 2.508741 1.400758 27 C 7.224851 5.987998 4.404935 3.777540 2.421299 28 C 7.416281 6.330046 5.216619 4.267275 2.796299 29 C 6.467534 5.541941 4.964400 3.756577 2.421104 30 C 5.102716 4.157664 3.787965 2.477819 1.401172 31 C 8.795138 7.743701 6.621438 5.697151 4.226194 32 H 6.596473 7.815566 9.876057 10.024084 11.364589 33 H 4.660501 5.299558 6.659919 7.252205 8.698343 34 H 3.872670 4.589374 6.231741 6.569114 7.937144 35 H 6.004003 7.047486 9.120073 8.855938 9.878741 36 H 1.084980 2.090762 4.467297 3.874926 4.926034 37 H 4.849049 3.494590 1.081305 2.232242 2.938786 38 H 6.214969 4.850575 2.717457 2.745735 2.165269 39 H 8.162664 6.879890 5.062328 4.655054 3.405629 40 H 6.946314 6.182208 5.909627 4.625205 3.405649 41 H 4.465322 3.761034 4.056999 2.663973 2.146323 42 H 2.704397 3.912612 6.133788 5.937717 7.128719 43 H 2.782771 3.516921 5.264361 5.429385 6.742096 26 27 28 29 30 26 C 0.000000 27 C 1.385297 0.000000 28 C 2.410197 1.400811 0.000000 29 C 2.788612 2.425990 1.401021 0.000000 30 C 2.415083 2.789047 2.410386 1.384976 0.000000 31 C 3.716677 2.450563 1.429896 2.453104 3.718266 32 H 12.507423 13.754020 13.967034 12.958941 11.631939 33 H 9.556274 10.907110 11.462395 10.764409 9.394272 34 H 8.950870 10.229312 10.602104 9.768289 8.422908 35 H 11.130086 12.146949 12.049569 10.908527 9.770291 36 H 6.254176 7.322334 7.308408 6.212998 4.916484 37 H 2.890980 4.223834 5.270041 5.302828 4.312072 38 H 1.085024 2.130284 3.386334 3.873513 3.405614 39 H 2.148558 1.084559 2.156155 3.407508 3.873585 40 H 3.873282 3.407487 2.156276 1.084689 2.148308 41 H 3.393175 3.873231 3.397799 2.148310 1.084275 42 H 8.330516 9.478465 9.588947 8.569262 7.284894 43 H 7.749969 8.999206 9.359097 8.548168 7.224324 31 32 33 34 35 31 C 0.000000 32 H 15.324942 0.000000 33 H 12.881380 4.161219 0.000000 34 H 11.988204 5.179397 3.794632 0.000000 35 H 13.251336 6.126376 7.317151 4.267344 0.000000 36 H 8.624095 6.781433 5.440208 4.512364 5.823240 37 H 6.602421 10.720757 7.276306 6.976482 10.038895 38 H 4.578955 12.512142 9.287026 8.871038 11.419006 39 H 2.669954 14.643565 11.628641 11.047864 13.118453 40 H 2.673767 13.296526 11.391216 10.281302 11.020770 41 H 4.598453 10.876230 8.957441 7.863079 8.903203 42 H 10.910600 4.576041 3.835835 4.516792 6.147876 43 H 10.732831 5.130606 2.774181 4.492630 7.246631 36 37 38 39 40 36 H 0.000000 37 H 5.545695 0.000000 38 H 6.611578 2.222823 0.000000 39 H 8.325249 4.670201 2.454726 0.000000 40 H 6.534197 6.327519 4.958144 4.301186 0.000000 41 H 4.101973 4.790969 4.297868 4.957784 2.483169 42 H 2.684201 7.111404 8.500780 10.411500 8.906503 43 H 3.328272 6.098505 7.707597 9.821178 9.079888 41 42 43 41 H 0.000000 42 H 6.543469 0.000000 43 H 6.708543 1.783765 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179706 0.0584194 0.0553499 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3412947299 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.000548 -0.000377 0.000257 Rot= 1.000000 0.000007 -0.000003 -0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 3198. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 969 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3198. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3078 2932. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606680 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002975 0.000009119 -0.000002373 2 9 -0.000005009 -0.000001170 -0.000002059 3 9 -0.000004470 -0.000007222 -0.000003966 4 8 0.000024763 0.000030044 -0.000002935 5 1 -0.000021630 -0.000005111 0.000005617 6 7 0.000002686 0.000001219 -0.000006233 7 7 0.000000503 0.000006582 0.000009912 8 7 0.000002554 0.000009174 -0.000014862 9 7 -0.000004723 0.000001732 -0.000000446 10 7 -0.000001245 -0.000001563 -0.000005112 11 6 -0.000007202 -0.000015352 0.000009571 12 6 0.000000421 0.000005023 0.000003077 13 6 -0.000003915 0.000006922 -0.000002097 14 6 0.000001640 -0.000052387 0.000019930 15 6 -0.000013709 0.000028364 -0.000012441 16 6 -0.000002913 -0.000006988 -0.000000451 17 6 0.000007822 0.000008503 0.000004839 18 6 0.000000920 -0.000003552 0.000001828 19 6 -0.000008092 -0.000008283 -0.000007907 20 6 0.000013466 0.000000591 0.000013776 21 6 0.000004685 0.000007059 -0.000013039 22 6 -0.000001885 -0.000010636 0.000002017 23 6 -0.000001186 0.000001519 0.000004539 24 6 0.000001335 -0.000003447 -0.000000348 25 6 0.000002258 0.000002249 -0.000000975 26 6 -0.000002009 0.000003639 0.000002372 27 6 0.000001805 0.000001899 -0.000004599 28 6 -0.000001254 -0.000000755 -0.000005415 29 6 -0.000000058 -0.000004529 0.000002672 30 6 0.000003426 -0.000002003 0.000000076 31 6 0.000005044 0.000002275 0.000010851 32 1 -0.000000567 0.000000379 -0.000000966 33 1 0.000000263 -0.000002717 -0.000002662 34 1 0.000000079 0.000000652 -0.000003160 35 1 -0.000001448 0.000001670 -0.000000094 36 1 0.000000950 0.000001311 0.000000369 37 1 0.000002096 -0.000002620 0.000000022 38 1 -0.000000386 -0.000002989 -0.000000795 39 1 0.000000470 -0.000001440 0.000002367 40 1 0.000000014 0.000001798 0.000000827 41 1 0.000000258 0.000000550 -0.000000855 42 1 -0.000000332 0.000003934 -0.000000032 43 1 0.000001601 -0.000003441 -0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052387 RMS 0.000008436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025196 RMS 0.000003913 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= -2.63D-08 DEPred=-2.81D-08 R= 9.35D-01 Trust test= 9.35D-01 RLast= 1.75D-03 DXMaxT set to 8.48D-02 ITU= 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00206 0.00257 0.00930 0.01107 0.01186 Eigenvalues --- 0.01281 0.01500 0.01566 0.01691 0.01747 Eigenvalues --- 0.01795 0.01834 0.01994 0.02022 0.02060 Eigenvalues --- 0.02074 0.02079 0.02138 0.02144 0.02177 Eigenvalues --- 0.02182 0.02190 0.02208 0.02215 0.02232 Eigenvalues --- 0.02262 0.02285 0.02314 0.02334 0.02371 Eigenvalues --- 0.02493 0.02513 0.02528 0.03234 0.04448 Eigenvalues --- 0.05510 0.06171 0.06568 0.07145 0.07651 Eigenvalues --- 0.07955 0.08235 0.09465 0.12730 0.13365 Eigenvalues --- 0.15586 0.15850 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16008 0.16052 0.16126 Eigenvalues --- 0.16552 0.17339 0.20324 0.22020 0.22286 Eigenvalues --- 0.22887 0.23263 0.23561 0.23620 0.23711 Eigenvalues --- 0.23807 0.24018 0.24515 0.24930 0.24964 Eigenvalues --- 0.25007 0.25028 0.25296 0.25609 0.25884 Eigenvalues --- 0.27555 0.27923 0.30209 0.33058 0.34306 Eigenvalues --- 0.34489 0.34832 0.34969 0.35134 0.35316 Eigenvalues --- 0.35370 0.35413 0.35457 0.35520 0.35679 Eigenvalues --- 0.35803 0.35846 0.36264 0.36489 0.38265 Eigenvalues --- 0.39989 0.41023 0.41662 0.41762 0.42458 Eigenvalues --- 0.43797 0.43910 0.44615 0.45537 0.45821 Eigenvalues --- 0.46550 0.46702 0.46890 0.47427 0.48778 Eigenvalues --- 0.48972 0.49900 0.51732 0.52142 0.52421 Eigenvalues --- 0.53830 0.54277 0.55724 0.55976 0.57137 Eigenvalues --- 0.60612 0.68315 1.26836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.08544497D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.07273 -1.07273 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00086189 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35082 -0.00001 -0.00006 -0.00001 -0.00007 3.35075 R2 3.20135 0.00000 -0.00004 0.00002 -0.00002 3.20133 R3 2.53403 0.00000 0.00002 -0.00000 0.00002 2.53405 R4 2.57246 -0.00001 -0.00005 -0.00001 -0.00006 2.57240 R5 1.82553 0.00002 -0.00001 0.00003 0.00002 1.82555 R6 2.66238 -0.00003 -0.00005 -0.00003 -0.00008 2.66230 R7 2.56730 -0.00001 0.00001 -0.00001 -0.00001 2.56729 R8 2.49008 -0.00000 0.00003 -0.00001 0.00002 2.49010 R9 2.55147 -0.00001 0.00000 -0.00001 -0.00001 2.55145 R10 2.49359 0.00000 0.00000 0.00000 0.00001 2.49360 R11 2.54711 0.00000 -0.00003 0.00001 -0.00002 2.54709 R12 2.71905 -0.00000 0.00002 -0.00001 0.00002 2.71906 R13 2.52798 0.00000 -0.00001 -0.00000 -0.00001 2.52797 R14 2.53800 0.00000 0.00002 0.00000 0.00002 2.53802 R15 2.19538 -0.00000 0.00000 -0.00000 -0.00000 2.19537 R16 2.04357 0.00000 0.00001 -0.00000 0.00000 2.04358 R17 2.04159 0.00000 0.00001 -0.00000 0.00001 2.04159 R18 2.92135 0.00000 -0.00002 0.00000 -0.00002 2.92133 R19 2.05667 0.00000 0.00000 0.00001 0.00001 2.05668 R20 2.06628 0.00000 0.00000 0.00000 0.00001 2.06629 R21 2.96406 0.00002 0.00003 0.00007 0.00009 2.96415 R22 2.78624 -0.00001 -0.00004 -0.00002 -0.00006 2.78618 R23 2.64199 0.00000 0.00000 0.00001 0.00001 2.64200 R24 2.63674 -0.00001 0.00001 -0.00001 -0.00000 2.63674 R25 2.62124 -0.00000 -0.00001 0.00000 -0.00001 2.62123 R26 2.04753 -0.00000 0.00000 -0.00000 0.00000 2.04754 R27 2.64291 -0.00001 0.00000 -0.00000 -0.00000 2.64291 R28 2.59551 -0.00001 -0.00001 -0.00001 -0.00002 2.59548 R29 2.05745 0.00000 0.00000 0.00000 0.00000 2.05746 R30 2.57703 0.00000 0.00001 0.00000 0.00001 2.57704 R31 2.61919 0.00000 0.00002 0.00000 0.00002 2.61922 R32 2.05031 0.00000 0.00001 -0.00000 0.00001 2.05032 R33 2.63813 -0.00000 0.00000 -0.00000 -0.00000 2.63813 R34 2.04337 0.00000 0.00001 0.00000 0.00001 2.04338 R35 2.78018 -0.00000 -0.00002 0.00001 -0.00001 2.78017 R36 2.64705 0.00000 -0.00000 0.00000 -0.00000 2.64705 R37 2.64783 -0.00000 -0.00002 0.00001 -0.00001 2.64782 R38 2.61783 -0.00000 0.00002 -0.00001 0.00001 2.61784 R39 2.05040 0.00000 0.00000 0.00000 0.00000 2.05040 R40 2.64715 -0.00000 -0.00001 0.00000 -0.00001 2.64714 R41 2.04952 0.00000 -0.00000 0.00000 0.00000 2.04952 R42 2.64755 -0.00000 -0.00001 -0.00000 -0.00001 2.64754 R43 2.70211 0.00000 0.00002 0.00000 0.00002 2.70213 R44 2.61723 0.00000 0.00002 -0.00001 0.00001 2.61724 R45 2.04977 0.00000 -0.00000 0.00000 0.00000 2.04977 R46 2.04898 0.00000 0.00000 -0.00000 0.00000 2.04899 A1 1.55419 0.00000 0.00001 0.00000 0.00001 1.55421 A2 1.89747 0.00000 0.00004 0.00001 0.00005 1.89751 A3 1.78654 -0.00001 0.00001 -0.00002 -0.00002 1.78652 A4 1.78418 -0.00001 0.00001 -0.00003 -0.00002 1.78416 A5 1.91557 0.00000 0.00001 0.00001 0.00002 1.91559 A6 2.10855 -0.00000 0.00002 -0.00001 0.00001 2.10856 A7 2.25811 -0.00000 -0.00003 -0.00001 -0.00004 2.25807 A8 1.95945 0.00000 -0.00000 -0.00000 -0.00001 1.95944 A9 2.01254 0.00001 -0.00002 0.00004 0.00002 2.01256 A10 2.15029 -0.00001 -0.00000 -0.00002 -0.00002 2.15027 A11 2.12033 -0.00000 0.00002 -0.00002 -0.00000 2.12033 A12 1.92592 0.00000 -0.00001 0.00001 -0.00000 1.92592 A13 2.21589 -0.00000 0.00003 -0.00003 0.00000 2.21589 A14 2.14138 0.00000 -0.00002 0.00002 0.00000 2.14138 A15 1.96063 0.00000 0.00000 -0.00001 -0.00001 1.96062 A16 1.87627 -0.00000 -0.00002 0.00001 -0.00001 1.87626 A17 1.91165 -0.00000 -0.00002 -0.00000 -0.00002 1.91162 A18 1.91932 -0.00000 0.00002 -0.00001 0.00001 1.91933 A19 1.88159 0.00000 0.00003 0.00000 0.00003 1.88162 A20 1.91437 0.00000 -0.00001 0.00001 0.00000 1.91437 A21 1.83795 0.00000 0.00001 0.00005 0.00006 1.83801 A22 1.94667 0.00001 -0.00002 0.00007 0.00005 1.94672 A23 1.95669 0.00000 0.00005 0.00001 0.00006 1.95675 A24 1.92899 -0.00001 0.00001 -0.00006 -0.00005 1.92894 A25 1.95352 0.00000 0.00004 -0.00002 0.00002 1.95354 A26 1.84235 -0.00000 -0.00010 -0.00004 -0.00014 1.84222 A27 2.09237 0.00001 -0.00000 0.00002 0.00002 2.09239 A28 2.11844 -0.00001 0.00001 -0.00004 -0.00003 2.11840 A29 2.07053 0.00000 -0.00000 0.00001 0.00001 2.07054 A30 2.08251 -0.00000 0.00001 -0.00002 -0.00000 2.08251 A31 2.13261 0.00000 0.00002 0.00002 0.00003 2.13265 A32 2.06559 -0.00000 -0.00002 -0.00001 -0.00003 2.06556 A33 2.06879 0.00000 -0.00000 0.00000 -0.00000 2.06879 A34 2.09074 -0.00000 0.00001 -0.00001 0.00000 2.09074 A35 2.12160 0.00000 -0.00001 0.00001 -0.00000 2.12159 A36 2.04981 -0.00000 -0.00001 -0.00001 -0.00002 2.04979 A37 2.07659 0.00000 -0.00001 0.00001 0.00001 2.07659 A38 2.15409 -0.00000 0.00001 -0.00000 0.00000 2.15409 A39 2.13235 0.00000 0.00002 0.00002 0.00004 2.13239 A40 2.06732 -0.00000 0.00002 -0.00001 0.00001 2.06733 A41 2.11103 0.00001 0.00001 0.00002 0.00003 2.11106 A42 2.10386 -0.00001 -0.00003 -0.00002 -0.00005 2.10381 A43 2.23120 -0.00000 0.00005 -0.00002 0.00003 2.23123 A44 2.04401 0.00000 -0.00000 0.00001 0.00000 2.04402 A45 2.00786 0.00000 -0.00004 0.00001 -0.00003 2.00783 A46 1.96540 0.00000 0.00001 0.00000 0.00001 1.96541 A47 2.18980 -0.00000 0.00000 -0.00001 -0.00000 2.18979 A48 2.12683 0.00000 -0.00000 0.00000 -0.00000 2.12683 A49 1.94507 -0.00000 0.00001 -0.00001 -0.00000 1.94507 A50 2.10151 -0.00000 -0.00003 0.00000 -0.00003 2.10147 A51 2.23655 0.00000 0.00003 0.00001 0.00004 2.23659 A52 2.00059 0.00000 -0.00002 0.00001 -0.00001 2.00058 A53 2.09220 -0.00000 -0.00001 -0.00001 -0.00002 2.09218 A54 2.19032 0.00000 0.00003 0.00000 0.00003 2.19036 A55 2.12447 0.00000 -0.00000 -0.00000 -0.00000 2.12446 A56 2.08057 0.00000 -0.00000 0.00000 0.00000 2.08057 A57 2.07815 -0.00000 0.00000 -0.00000 0.00000 2.07815 A58 2.10665 0.00000 -0.00000 0.00000 -0.00000 2.10665 A59 2.10550 -0.00000 0.00001 -0.00000 0.00001 2.10551 A60 2.07101 -0.00000 -0.00000 -0.00000 -0.00001 2.07100 A61 2.09059 0.00000 -0.00000 0.00000 -0.00000 2.09059 A62 2.10154 0.00000 -0.00000 -0.00000 -0.00000 2.10154 A63 2.09105 -0.00000 0.00000 0.00000 0.00000 2.09106 A64 2.09373 -0.00000 0.00001 -0.00000 0.00001 2.09373 A65 2.09306 0.00000 -0.00000 0.00000 0.00000 2.09306 A66 2.09640 0.00000 -0.00001 -0.00000 -0.00001 2.09639 A67 2.09099 0.00000 -0.00001 0.00000 -0.00001 2.09099 A68 2.09077 -0.00000 0.00001 -0.00000 0.00000 2.09077 A69 2.10142 -0.00000 0.00000 -0.00000 0.00000 2.10142 A70 2.10625 -0.00000 0.00000 -0.00000 0.00000 2.10625 A71 2.07494 0.00000 0.00000 0.00000 0.00001 2.07494 A72 2.10200 0.00000 -0.00001 -0.00000 -0.00001 2.10199 A73 3.14026 0.00000 -0.00001 0.00002 0.00001 3.14027 A74 3.14147 -0.00001 0.00050 -0.00058 -0.00008 3.14138 D1 -0.00419 0.00000 0.00001 0.00004 0.00006 -0.00413 D2 3.08633 0.00000 0.00006 0.00005 0.00011 3.08644 D3 -0.00263 -0.00000 0.00002 -0.00006 -0.00004 -0.00267 D4 3.12885 0.00000 0.00008 0.00001 0.00009 3.12894 D5 -2.88524 -0.00000 0.00044 -0.00023 0.00021 -2.88503 D6 -0.79227 -0.00000 0.00045 -0.00023 0.00021 -0.79206 D7 1.26960 -0.00000 0.00035 -0.00024 0.00011 1.26972 D8 0.00292 0.00000 0.00017 -0.00021 -0.00004 0.00288 D9 3.13752 -0.00000 -0.00002 0.00000 -0.00001 3.13751 D10 -0.00589 -0.00000 -0.00010 0.00014 0.00004 -0.00585 D11 3.13454 -0.00000 -0.00004 0.00006 0.00002 3.13456 D12 -0.00484 0.00000 0.00009 -0.00009 -0.00001 -0.00485 D13 -3.10358 0.00000 0.00012 -0.00006 0.00006 -3.10351 D14 0.00117 -0.00000 -0.00016 0.00019 0.00003 0.00120 D15 -3.13356 -0.00000 0.00002 -0.00002 0.00000 -3.13356 D16 0.00714 -0.00000 0.00001 -0.00003 -0.00002 0.00712 D17 -3.13335 -0.00000 -0.00005 0.00004 -0.00000 -3.13335 D18 3.10110 -0.00000 -0.00003 -0.00007 -0.00010 3.10101 D19 -0.03938 -0.00000 -0.00009 0.00001 -0.00008 -0.03946 D20 1.78485 -0.00000 -0.00004 -0.00008 -0.00012 1.78473 D21 -0.32894 -0.00000 -0.00005 -0.00007 -0.00012 -0.32906 D22 -2.40795 -0.00000 -0.00002 -0.00008 -0.00010 -2.40805 D23 -1.30455 -0.00000 0.00001 -0.00004 -0.00004 -1.30459 D24 2.86485 -0.00000 -0.00000 -0.00003 -0.00004 2.86481 D25 0.78584 -0.00000 0.00003 -0.00005 -0.00002 0.78582 D26 0.01010 -0.00000 -0.00004 -0.00002 -0.00006 0.01004 D27 -3.08251 -0.00000 -0.00009 -0.00002 -0.00011 -3.08262 D28 -0.01242 -0.00000 0.00005 -0.00003 0.00002 -0.01239 D29 3.14096 -0.00000 -0.00000 -0.00001 -0.00001 3.14095 D30 1.14398 0.00000 0.00001 0.00015 0.00016 1.14414 D31 -0.96064 -0.00000 0.00002 0.00007 0.00009 -0.96055 D32 -3.00881 0.00000 0.00011 0.00018 0.00028 -3.00853 D33 -3.05031 0.00000 -0.00000 0.00014 0.00014 -3.05017 D34 1.12825 -0.00000 0.00001 0.00007 0.00007 1.12833 D35 -0.91992 0.00000 0.00009 0.00017 0.00027 -0.91965 D36 -0.96381 0.00000 0.00002 0.00015 0.00017 -0.96364 D37 -3.06843 -0.00000 0.00003 0.00007 0.00010 -3.06833 D38 1.16659 0.00000 0.00011 0.00018 0.00029 1.16688 D39 -0.05655 -0.00000 0.00005 -0.00003 0.00002 -0.05654 D40 -3.13191 -0.00000 -0.00000 0.00008 0.00008 -3.13184 D41 1.98186 0.00000 0.00006 0.00004 0.00009 1.98195 D42 -1.09350 0.00000 0.00001 0.00015 0.00015 -1.09335 D43 -2.18584 -0.00000 0.00006 -0.00005 0.00000 -2.18584 D44 1.02199 -0.00000 0.00001 0.00006 0.00006 1.02205 D45 0.09847 -0.00000 -0.00039 -0.00006 -0.00045 0.09802 D46 -3.02617 0.00000 -0.00030 0.00000 -0.00030 -3.02647 D47 -1.96242 -0.00001 -0.00047 -0.00011 -0.00058 -1.96300 D48 1.19612 -0.00001 -0.00038 -0.00005 -0.00044 1.19568 D49 2.22129 0.00000 -0.00045 0.00000 -0.00044 2.22085 D50 -0.90335 0.00000 -0.00036 0.00006 -0.00030 -0.90365 D51 -3.10222 0.00000 -0.00007 0.00006 -0.00001 -3.10223 D52 -0.03737 -0.00000 0.00001 0.00000 0.00001 -0.03736 D53 -0.02505 -0.00000 -0.00002 -0.00005 -0.00007 -0.02512 D54 3.03980 -0.00000 0.00006 -0.00011 -0.00005 3.03975 D55 0.06418 -0.00000 0.00015 -0.00002 0.00013 0.06431 D56 -3.12460 -0.00000 0.00017 -0.00008 0.00009 -3.12450 D57 -3.01199 0.00000 0.00010 0.00008 0.00019 -3.01180 D58 0.08242 0.00000 0.00012 0.00003 0.00015 0.08258 D59 -3.14020 0.00000 -0.00011 0.00007 -0.00005 -3.14025 D60 -0.06772 -0.00000 -0.00009 0.00002 -0.00007 -0.06779 D61 0.07519 0.00000 -0.00018 0.00012 -0.00007 0.07512 D62 -3.13552 0.00000 -0.00017 0.00008 -0.00009 -3.13561 D63 -3.10993 -0.00000 0.00012 -0.00002 0.00010 -3.10983 D64 0.10786 -0.00000 0.00020 -0.00005 0.00015 0.10800 D65 0.10163 0.00000 0.00010 0.00002 0.00013 0.10175 D66 -2.96377 0.00000 0.00019 -0.00001 0.00017 -2.96360 D67 -0.04343 -0.00000 0.00000 -0.00004 -0.00004 -0.04347 D68 3.01829 -0.00000 -0.00009 -0.00001 -0.00009 3.01820 D69 3.04515 -0.00000 -0.00010 -0.00004 -0.00013 3.04502 D70 -0.04807 0.00000 -0.00011 0.00002 -0.00010 -0.04816 D71 0.08316 0.00000 0.00005 0.00009 0.00014 0.08330 D72 -3.11396 0.00000 0.00010 0.00009 0.00020 -3.11376 D73 -3.07508 0.00000 -0.00004 0.00003 -0.00001 -3.07509 D74 0.01099 0.00000 0.00002 0.00004 0.00005 0.01104 D75 0.00912 0.00000 -0.00004 0.00007 0.00002 0.00914 D76 3.13815 0.00000 0.00002 0.00004 0.00006 3.13821 D77 -3.12139 -0.00000 -0.00011 -0.00001 -0.00012 -3.12151 D78 0.00765 -0.00000 -0.00005 -0.00004 -0.00009 0.00756 D79 -3.05498 -0.00000 -0.00053 -0.00028 -0.00081 -3.05579 D80 0.08590 -0.00000 -0.00052 -0.00027 -0.00079 0.08511 D81 0.09978 -0.00000 -0.00059 -0.00025 -0.00085 0.09893 D82 -3.04253 -0.00000 -0.00058 -0.00024 -0.00082 -3.04336 D83 -3.13847 -0.00000 -0.00002 0.00000 -0.00002 -3.13849 D84 0.01117 -0.00000 -0.00007 -0.00002 -0.00009 0.01108 D85 0.00384 -0.00000 -0.00003 -0.00001 -0.00004 0.00380 D86 -3.12970 -0.00000 -0.00008 -0.00004 -0.00011 -3.12982 D87 3.13878 0.00000 0.00002 -0.00000 0.00002 3.13880 D88 -0.00195 -0.00000 0.00002 -0.00001 0.00002 -0.00193 D89 -0.00351 0.00000 0.00003 0.00001 0.00004 -0.00347 D90 3.13894 0.00000 0.00003 0.00001 0.00004 3.13898 D91 -0.00143 0.00000 0.00002 -0.00000 0.00001 -0.00141 D92 -3.14018 -0.00000 -0.00001 0.00000 -0.00001 -3.14019 D93 3.13228 0.00000 0.00006 0.00002 0.00009 3.13236 D94 -0.00648 0.00000 0.00004 0.00002 0.00006 -0.00642 D95 -0.00137 0.00000 0.00000 0.00002 0.00002 -0.00135 D96 -3.14155 0.00000 -0.00002 0.00002 0.00000 -3.14154 D97 3.13740 0.00000 0.00003 0.00001 0.00004 3.13744 D98 -0.00278 0.00000 0.00000 0.00002 0.00003 -0.00275 D99 0.00170 -0.00000 -0.00000 -0.00002 -0.00002 0.00168 D100 -3.14071 -0.00000 -0.00001 -0.00001 -0.00001 -3.14072 D101 -3.14131 -0.00000 0.00002 -0.00002 -0.00001 -3.14132 D102 -0.00053 -0.00000 0.00002 -0.00002 -0.00000 -0.00053 D103 0.00077 -0.00000 -0.00001 0.00000 -0.00001 0.00076 D104 3.14148 0.00000 -0.00001 0.00000 -0.00001 3.14148 D105 -3.14001 -0.00000 -0.00001 -0.00001 -0.00001 -3.14003 D106 0.00071 -0.00000 -0.00001 -0.00000 -0.00001 0.00069 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004668 0.000006 NO RMS Displacement 0.000862 0.000004 NO Predicted change in Energy=-1.542710D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188963 5.343897 7.724122 2 9 0 -0.329198 7.415007 1.480205 3 9 0 2.981079 10.161689 4.814633 4 8 0 2.742116 5.924763 5.047992 5 1 0 1.792637 5.749539 5.016099 6 7 0 5.122897 6.102097 1.592429 7 7 0 4.905408 8.156836 2.514658 8 7 0 4.748795 7.196053 3.450248 9 7 0 1.895240 7.712963 8.753053 10 7 0 -0.120122 9.174862 15.934058 11 6 0 5.127539 7.450003 1.422745 12 6 0 4.876522 5.980894 2.881208 13 6 0 4.435426 7.537815 4.812355 14 6 0 2.942145 7.315938 5.145068 15 6 0 2.031772 8.100357 4.136956 16 6 0 1.214769 7.399036 3.245159 17 6 0 0.449945 8.103438 2.327063 18 6 0 0.414324 9.501545 2.323549 19 6 0 1.259835 10.158475 3.183767 20 6 0 2.073211 9.492480 4.052431 21 6 0 2.592387 7.835144 6.479948 22 6 0 2.219306 7.112594 7.602361 23 6 0 1.739619 5.491766 9.350808 24 6 0 1.635548 6.830753 9.731870 25 6 0 1.261703 7.311230 11.071206 26 6 0 1.081553 6.430911 12.145779 27 6 0 0.725872 6.906131 13.397463 28 6 0 0.545380 8.281267 13.594137 29 6 0 0.726372 9.170457 12.526696 30 6 0 1.081591 8.685128 11.279117 31 6 0 0.178300 8.775098 14.884879 32 1 0 5.305715 7.926075 0.468246 33 1 0 4.781455 5.061623 3.440752 34 1 0 1.208435 6.316606 3.197242 35 1 0 -0.321707 10.008914 1.702074 36 1 0 2.610440 8.911908 6.612034 37 1 0 1.563021 4.610559 9.952070 38 1 0 1.225105 5.363285 12.015975 39 1 0 0.588888 6.220379 14.226471 40 1 0 0.586690 10.234806 12.682268 41 1 0 1.224194 9.364086 10.445847 42 1 0 4.696584 8.584620 4.955533 43 1 0 5.025249 6.914974 5.490421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043943 0.000000 3 F 5.683634 5.442482 0.000000 4 O 2.793753 4.937905 4.250071 0.000000 5 H 2.766769 4.447305 4.573845 0.966039 0.000000 6 N 6.839626 5.609070 5.608054 4.200057 4.789200 7 N 6.513848 5.387162 3.607266 4.009958 4.662792 8 N 5.314999 5.451150 3.712326 2.862818 3.644607 9 N 2.599508 7.611256 4.763031 4.200277 4.222604 10 N 9.349397 14.562098 11.585892 11.715886 11.601436 11 C 7.264865 5.457152 4.844114 4.599893 5.188963 12 C 5.575173 5.578442 4.980952 3.042005 3.757876 13 C 4.282319 5.815492 2.999974 2.350481 3.197464 14 C 3.332829 4.913525 2.865136 1.408831 1.947205 15 C 4.526648 3.619697 2.368443 2.463287 2.521195 16 C 5.023322 2.345027 3.635293 2.785045 2.488172 17 C 6.306147 1.340959 4.102565 4.171825 3.817666 18 C 7.042838 2.370168 3.637241 5.063060 4.819453 19 C 6.682684 3.599135 2.371163 4.857654 4.804168 20 C 5.541250 4.087030 1.361256 3.763931 3.875175 21 C 2.813722 5.805998 2.887416 2.392169 2.670618 22 C 1.773142 6.638307 4.201037 2.865148 2.954440 23 C 1.694073 8.362132 6.627691 4.439224 4.342691 24 C 2.558918 8.502444 6.089730 4.897348 4.840681 25 C 3.991639 9.722605 7.087037 6.355550 6.275754 26 C 4.686044 10.803386 8.442311 7.307000 7.197378 27 C 6.063663 11.974689 9.452492 8.645345 8.527776 28 C 6.766579 12.176315 9.303135 9.133201 9.030395 29 C 6.312405 11.234804 8.095812 8.398141 8.321579 30 C 5.002808 9.981093 6.897669 7.014547 6.953320 31 C 8.190992 13.483053 10.544575 10.557552 10.447627 32 H 8.308400 5.747825 5.412298 5.617059 6.145078 33 H 5.014773 5.958266 5.580285 2.736263 3.447894 34 H 4.732889 2.553237 4.532426 2.435362 1.992761 35 H 8.020655 2.603389 4.540898 6.104298 5.796161 36 H 3.760995 6.100644 2.220355 3.374403 3.635435 37 H 2.427621 9.122386 7.695401 5.212234 5.070879 38 H 4.398796 10.845639 8.829919 7.153277 7.033460 39 H 6.753444 12.835004 10.480420 9.432298 9.300626 40 H 7.146431 11.587767 8.224240 9.027984 8.963374 41 H 4.949797 9.305627 5.952596 6.577984 6.547538 42 H 4.945253 6.221286 2.334515 3.302020 4.058850 43 H 3.937286 6.708351 3.895700 2.527639 3.468861 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188192 1.350170 0.000000 9 N 8.017929 6.940872 6.043981 0.000000 10 N 15.576054 14.365676 13.545020 7.600374 0.000000 11 C 1.358552 1.319556 2.078149 8.015629 15.527115 12 C 1.317703 2.206789 1.347862 6.809307 14.336833 13 C 3.591911 2.425589 1.438866 4.691729 12.129519 14 C 4.341696 3.388299 2.480075 3.777723 11.368175 15 C 4.474674 3.300428 2.944749 4.634336 12.039802 16 C 4.437006 3.837800 3.545787 5.558641 12.881913 17 C 5.136295 4.459731 4.534865 6.598082 13.661012 18 C 5.853327 4.691972 5.037101 6.835983 13.624916 19 C 5.823213 4.212419 4.584736 6.115653 12.862414 20 C 5.181398 3.488558 3.577003 5.029334 12.086549 21 C 5.770162 4.601856 3.773277 2.380745 9.926367 22 C 6.750646 5.847248 4.862646 1.337742 8.896239 23 C 8.485960 7.991105 6.839323 2.305481 7.769364 24 C 8.884989 8.033594 7.020294 1.343063 6.858890 25 C 10.306213 9.338424 8.381652 2.436513 5.387940 26 C 11.305476 10.505198 9.468177 3.717034 4.829529 27 C 12.622960 11.724685 10.733828 4.856846 3.506731 28 C 13.028562 11.907149 11.033806 5.057785 2.591647 29 C 12.177949 10.896453 10.122256 4.210811 3.510938 30 C 10.809075 9.576868 8.772509 2.826328 4.832436 31 C 14.432020 13.257080 12.415055 6.455642 1.161742 32 H 2.150373 2.097927 3.120164 8.961851 16.437473 33 H 2.148364 3.233165 2.134701 6.601543 14.036627 34 H 4.236089 4.185687 3.656718 5.769622 13.121020 35 H 6.702160 5.604750 6.056260 7.739673 14.257828 36 H 6.277253 4.756627 4.184926 2.555962 9.717266 37 H 9.207660 8.891723 7.688149 3.342592 7.710383 38 H 11.152979 10.565207 9.441775 4.076363 5.629310 39 H 13.423495 12.631262 11.592400 5.821741 3.485330 40 H 12.674422 11.240533 10.572953 4.848786 3.492450 41 H 10.208989 8.826809 8.127828 2.458061 5.653623 42 H 4.201801 2.486862 2.048592 4.798798 12.003210 43 H 3.983044 3.226724 2.077917 4.591133 11.859658 11 12 13 14 15 11 C 0.000000 12 C 2.085283 0.000000 13 C 3.460662 2.519504 0.000000 14 C 4.318519 3.263314 1.545902 0.000000 15 C 4.168174 3.763194 2.559330 1.568561 0.000000 16 C 4.316660 3.943605 3.584409 2.569122 1.398086 17 C 4.808810 4.940329 4.730820 3.843484 2.403725 18 C 5.218685 5.711145 5.120512 4.373526 2.804979 19 C 5.039460 5.533910 4.427701 3.841469 2.395894 20 C 4.518394 4.643442 3.158838 2.585776 1.395302 21 C 5.670153 4.648273 2.503211 1.474385 2.423683 22 C 6.838078 5.534512 3.588333 2.569462 3.608307 23 C 8.841203 7.206603 5.661382 4.739401 5.837324 24 C 9.034325 7.626122 5.704461 4.793887 5.750822 25 C 10.395035 9.050568 7.021188 6.159791 7.021364 26 C 11.506173 10.021806 8.139583 7.297605 8.235971 27 C 12.769665 11.343526 9.373574 8.554638 9.428073 28 C 13.031883 11.782078 9.633529 8.835333 9.574987 29 C 12.067641 10.974174 8.713992 7.927000 8.557858 30 C 10.725823 9.604127 7.374520 6.554609 7.228780 31 C 14.404162 13.189730 11.004987 10.228974 10.927419 32 H 1.081415 3.128949 4.447407 5.275546 4.920214 33 H 3.145868 1.080364 2.851764 3.371897 4.156845 34 H 4.448911 3.696950 3.809647 2.792569 2.177777 35 H 6.026636 6.681084 6.197619 5.455186 3.887171 36 H 5.949930 5.257854 2.908186 2.192974 2.668236 37 H 9.670451 7.928064 6.575425 5.685801 6.798086 38 H 11.480414 9.856889 8.180885 7.346458 8.379811 39 H 13.639894 12.130793 10.254612 9.445102 10.364099 40 H 12.455974 11.513436 9.166355 8.418868 8.925609 41 H 10.015797 9.055896 6.736729 5.936710 6.484698 42 H 3.735461 3.333856 1.088350 2.173369 2.829454 43 H 4.103986 2.775359 1.093433 2.149270 3.492550 16 17 18 19 20 16 C 0.000000 17 C 1.387097 0.000000 18 C 2.431177 1.398566 0.000000 19 C 2.760490 2.369186 1.373470 0.000000 20 C 2.402315 2.746147 2.396043 1.363711 0.000000 21 C 3.542864 4.680650 4.979609 4.247160 2.984819 22 C 4.480664 5.651652 6.068847 5.451784 4.276354 23 C 6.418107 7.603754 8.198604 7.748597 6.647540 24 C 6.525138 7.606349 7.969174 7.354763 6.287477 25 C 7.826681 8.817402 9.057430 8.385613 7.394566 26 C 8.954109 9.980153 10.312624 9.707944 8.709701 27 C 10.176014 11.138377 11.378261 10.732308 9.789492 28 C 10.408063 11.268881 11.337214 10.602365 9.738864 29 C 9.461681 10.259018 10.213286 9.410159 8.586667 30 C 8.137337 8.993142 9.017426 8.230261 7.338945 31 C 11.766517 12.578699 12.584533 11.832137 11.020311 32 H 4.972408 5.202418 5.463511 5.359740 5.074355 33 H 4.268841 5.408781 6.327154 6.200464 5.228884 34 H 1.083509 2.127272 3.396733 3.842237 3.400788 35 H 3.399019 2.148697 1.088759 2.172339 3.395072 36 H 3.946204 4.866450 4.854039 3.889868 2.679038 37 H 7.271832 8.460489 9.134308 8.756781 7.674581 38 H 9.003978 10.098729 10.570038 10.050023 9.010415 39 H 11.062105 12.048282 12.348120 11.743086 10.789854 40 H 9.873961 10.573159 10.386070 9.522629 8.788338 41 H 7.464009 8.252475 8.163732 7.305486 6.450821 42 H 4.056357 5.017404 5.109388 4.174616 2.919228 43 H 4.449188 5.687942 6.162796 5.478987 4.174432 21 22 23 24 25 21 C 0.000000 22 C 1.386030 0.000000 23 C 3.802693 2.431923 0.000000 24 C 3.535440 2.225987 1.396039 0.000000 25 C 4.808831 3.604074 2.549239 1.471204 0.000000 26 C 6.029605 4.733057 3.021077 2.508734 1.400758 27 C 7.224885 5.988003 4.404943 3.777535 2.421300 28 C 7.416263 6.330025 5.216643 4.267267 2.796296 29 C 6.467475 5.541907 4.964443 3.756577 2.421106 30 C 5.102646 4.157619 3.787999 2.477811 1.401166 31 C 8.795124 7.743688 6.621475 5.697153 4.226201 32 H 6.596285 7.815578 9.876376 10.024199 11.364630 33 H 4.660595 5.300007 6.660822 7.252910 8.699035 34 H 3.872652 4.589175 6.231283 6.568723 7.936713 35 H 6.003773 7.046900 9.119035 8.854895 9.877516 36 H 1.084985 2.090757 4.467279 3.874919 4.926001 37 H 4.849039 3.494570 1.081309 2.232265 2.938857 38 H 6.215074 4.850620 2.717416 2.745736 2.165275 39 H 8.162726 6.879909 5.062326 4.655050 3.405632 40 H 6.946220 6.182160 5.909678 4.625206 3.405651 41 H 4.465196 3.760968 4.057047 2.663973 2.146323 42 H 2.704293 3.912731 6.134153 5.937961 7.128912 43 H 2.782929 3.517479 5.265309 5.430198 6.742882 26 27 28 29 30 26 C 0.000000 27 C 1.385300 0.000000 28 C 2.410195 1.400806 0.000000 29 C 2.788613 2.425986 1.401016 0.000000 30 C 2.415078 2.789043 2.410383 1.384983 0.000000 31 C 3.716685 2.450568 1.429906 2.453104 3.718273 32 H 12.507751 13.754268 13.966959 12.958591 11.631607 33 H 9.557286 10.908073 11.463056 10.764784 9.394612 34 H 8.950166 10.228632 10.601649 9.768089 8.422748 35 H 11.128442 12.145238 12.048143 10.907517 9.769411 36 H 6.254213 7.322349 7.308348 6.212873 4.916347 37 H 2.890995 4.223884 5.270137 5.302956 4.312185 38 H 1.085026 2.130285 3.386332 3.873516 3.405613 39 H 2.148562 1.084561 2.156154 3.407506 3.873583 40 H 3.873284 3.407485 2.156276 1.084690 2.148316 41 H 3.393175 3.873229 3.397795 2.148314 1.084277 42 H 8.331060 9.478927 9.589056 8.569031 7.284640 43 H 7.751184 9.000335 9.359818 8.548492 7.224602 31 32 33 34 35 31 C 0.000000 32 H 15.324833 0.000000 33 H 12.882041 4.161217 0.000000 34 H 11.987753 5.179335 3.794832 0.000000 35 H 13.249855 6.126045 7.317168 4.267318 0.000000 36 H 8.624036 6.781039 5.440131 4.512428 5.823110 37 H 6.602533 10.721162 7.277296 6.975960 10.037772 38 H 4.578961 12.512766 9.288330 8.870127 11.417138 39 H 2.669958 14.643995 11.629792 11.047035 13.116504 40 H 2.673766 13.295930 11.391377 10.281273 11.020021 41 H 4.598457 10.875624 8.957491 7.863184 8.902762 42 H 10.910686 4.576075 3.835788 4.516931 6.147915 43 H 10.733537 5.130616 2.774074 4.492747 7.246652 36 37 38 39 40 36 H 0.000000 37 H 5.545677 0.000000 38 H 6.611691 2.222721 0.000000 39 H 8.325302 4.670220 2.454725 0.000000 40 H 6.534016 6.327665 4.958149 4.301185 0.000000 41 H 4.101740 4.791100 4.297873 4.957784 2.483172 42 H 2.683861 7.111804 8.501647 10.412160 8.905996 43 H 3.328222 6.099481 7.709195 9.822542 9.079909 41 42 43 41 H 0.000000 42 H 6.542829 0.000000 43 H 6.708384 1.783772 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179763 0.0584206 0.0553532 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3671083048 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.000901 -0.000574 0.000364 Rot= 1.000000 0.000011 -0.000002 -0.000033 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2156 447. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2509 1723. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606682 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002829 -0.000001425 -0.000008476 2 9 -0.000002033 0.000002710 0.000003835 3 9 0.000002242 0.000006545 0.000006228 4 8 0.000012898 0.000012427 -0.000010736 5 1 -0.000012852 -0.000001448 0.000004914 6 7 0.000007024 0.000003334 0.000005844 7 7 0.000004050 0.000001453 0.000004863 8 7 -0.000001013 0.000008662 0.000003109 9 7 -0.000005113 -0.000002492 0.000002237 10 7 0.000001062 -0.000000764 -0.000001834 11 6 -0.000010067 -0.000011099 -0.000001052 12 6 -0.000002229 -0.000001640 -0.000009033 13 6 0.000004897 0.000005347 -0.000006845 14 6 0.000005877 -0.000023477 0.000007731 15 6 -0.000005556 0.000017945 -0.000009514 16 6 -0.000004189 -0.000008632 0.000006883 17 6 0.000001842 -0.000000197 -0.000002836 18 6 -0.000000354 -0.000001630 0.000000291 19 6 -0.000000505 -0.000000197 -0.000000749 20 6 -0.000005454 -0.000008335 -0.000004985 21 6 -0.000003027 0.000009837 0.000005229 22 6 0.000000966 -0.000000229 -0.000002883 23 6 -0.000000382 0.000000253 0.000014326 24 6 0.000001758 -0.000001537 -0.000009550 25 6 0.000001632 -0.000004239 0.000000331 26 6 -0.000003102 0.000003534 0.000007148 27 6 0.000003331 -0.000004495 -0.000007233 28 6 -0.000001676 0.000004705 0.000005287 29 6 0.000002218 -0.000005798 -0.000004604 30 6 0.000001060 0.000007267 0.000004732 31 6 0.000001560 -0.000001067 0.000000832 32 1 -0.000000843 0.000000651 0.000000682 33 1 0.000000162 -0.000001199 -0.000003804 34 1 0.000002777 -0.000000203 -0.000001017 35 1 0.000000001 0.000001013 -0.000000621 36 1 0.000000768 -0.000002179 -0.000001398 37 1 0.000001673 0.000001181 0.000000130 38 1 -0.000000250 -0.000000600 -0.000000223 39 1 0.000000716 -0.000000486 0.000001293 40 1 0.000000207 0.000001025 0.000000668 41 1 0.000000167 -0.000001087 0.000000352 42 1 -0.000001545 -0.000001360 0.000000482 43 1 -0.000001529 -0.000002070 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023477 RMS 0.000005385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012682 RMS 0.000002733 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -1.77D-08 DEPred=-1.54D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.19D-03 DXMaxT set to 8.48D-02 ITU= 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00189 0.00254 0.00874 0.00944 0.01194 Eigenvalues --- 0.01262 0.01501 0.01562 0.01714 0.01754 Eigenvalues --- 0.01796 0.01836 0.01998 0.02031 0.02069 Eigenvalues --- 0.02075 0.02086 0.02138 0.02144 0.02178 Eigenvalues --- 0.02182 0.02192 0.02208 0.02215 0.02237 Eigenvalues --- 0.02265 0.02287 0.02326 0.02349 0.02437 Eigenvalues --- 0.02508 0.02524 0.02534 0.03409 0.04518 Eigenvalues --- 0.05507 0.06198 0.06639 0.07104 0.07699 Eigenvalues --- 0.07987 0.08220 0.09513 0.12746 0.13399 Eigenvalues --- 0.15618 0.15946 0.15976 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16014 0.16052 0.16142 Eigenvalues --- 0.16523 0.17369 0.20587 0.22033 0.22189 Eigenvalues --- 0.22767 0.23039 0.23517 0.23609 0.23741 Eigenvalues --- 0.23881 0.24092 0.24497 0.24946 0.24962 Eigenvalues --- 0.25002 0.25024 0.25354 0.25683 0.25883 Eigenvalues --- 0.27836 0.28049 0.30440 0.33401 0.34297 Eigenvalues --- 0.34602 0.34875 0.34951 0.35231 0.35318 Eigenvalues --- 0.35368 0.35385 0.35459 0.35520 0.35722 Eigenvalues --- 0.35837 0.35860 0.36326 0.36948 0.39023 Eigenvalues --- 0.40354 0.41064 0.41310 0.41803 0.42464 Eigenvalues --- 0.43652 0.43813 0.44655 0.45532 0.46022 Eigenvalues --- 0.46508 0.46707 0.46988 0.47534 0.48715 Eigenvalues --- 0.49451 0.50269 0.51721 0.52400 0.53423 Eigenvalues --- 0.54014 0.54262 0.54879 0.56338 0.57702 Eigenvalues --- 0.60727 0.69499 1.26781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.61874327D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.49101 -0.49101 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00048008 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35075 0.00000 -0.00003 0.00000 -0.00003 3.35072 R2 3.20133 0.00001 -0.00001 0.00002 0.00001 3.20135 R3 2.53405 -0.00000 0.00001 -0.00000 0.00001 2.53405 R4 2.57240 0.00001 -0.00003 0.00001 -0.00002 2.57238 R5 1.82555 0.00001 0.00001 0.00001 0.00002 1.82557 R6 2.66230 -0.00001 -0.00004 -0.00003 -0.00007 2.66224 R7 2.56729 -0.00001 -0.00000 -0.00001 -0.00001 2.56728 R8 2.49010 -0.00001 0.00001 -0.00000 0.00001 2.49011 R9 2.55145 -0.00000 -0.00001 -0.00000 -0.00001 2.55144 R10 2.49360 0.00000 0.00000 0.00001 0.00001 2.49361 R11 2.54709 0.00001 -0.00001 0.00001 -0.00000 2.54709 R12 2.71906 -0.00000 0.00001 0.00000 0.00001 2.71907 R13 2.52797 0.00000 -0.00000 0.00000 -0.00000 2.52796 R14 2.53802 -0.00000 0.00001 0.00000 0.00001 2.53803 R15 2.19537 -0.00000 -0.00000 -0.00000 -0.00000 2.19537 R16 2.04358 -0.00000 0.00000 -0.00000 0.00000 2.04358 R17 2.04159 -0.00000 0.00000 -0.00000 0.00000 2.04159 R18 2.92133 0.00000 -0.00001 0.00001 0.00001 2.92134 R19 2.05668 -0.00000 0.00000 -0.00001 -0.00000 2.05668 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.96415 0.00001 0.00005 0.00004 0.00008 2.96423 R22 2.78618 0.00001 -0.00003 0.00000 -0.00002 2.78616 R23 2.64200 0.00000 0.00001 -0.00000 0.00000 2.64200 R24 2.63674 -0.00000 -0.00000 -0.00001 -0.00001 2.63673 R25 2.62123 0.00000 -0.00001 0.00000 -0.00000 2.62123 R26 2.04754 0.00000 0.00000 -0.00000 -0.00000 2.04753 R27 2.64291 -0.00000 -0.00000 -0.00000 -0.00000 2.64291 R28 2.59548 -0.00000 -0.00001 -0.00000 -0.00001 2.59547 R29 2.05746 0.00000 0.00000 -0.00000 0.00000 2.05746 R30 2.57704 -0.00000 0.00000 -0.00000 0.00000 2.57704 R31 2.61922 0.00000 0.00001 0.00001 0.00002 2.61924 R32 2.05032 -0.00000 0.00000 -0.00001 -0.00000 2.05032 R33 2.63813 -0.00000 -0.00000 -0.00001 -0.00001 2.63812 R34 2.04338 -0.00000 0.00000 -0.00000 0.00000 2.04338 R35 2.78017 0.00000 -0.00000 0.00001 0.00001 2.78018 R36 2.64705 0.00000 -0.00000 0.00000 0.00000 2.64705 R37 2.64782 0.00000 -0.00001 0.00000 -0.00000 2.64782 R38 2.61784 -0.00001 0.00000 -0.00000 -0.00000 2.61783 R39 2.05040 0.00000 0.00000 -0.00000 0.00000 2.05040 R40 2.64714 0.00000 -0.00000 0.00000 -0.00000 2.64714 R41 2.04952 0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.64754 0.00000 -0.00000 -0.00000 -0.00000 2.64753 R43 2.70213 -0.00000 0.00001 -0.00000 0.00001 2.70214 R44 2.61724 -0.00000 0.00001 -0.00000 0.00000 2.61724 R45 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R46 2.04899 -0.00000 0.00000 -0.00000 0.00000 2.04899 A1 1.55421 0.00000 0.00001 0.00000 0.00001 1.55422 A2 1.89751 -0.00000 0.00002 -0.00001 0.00001 1.89752 A3 1.78652 -0.00000 -0.00001 0.00000 -0.00000 1.78652 A4 1.78416 -0.00000 -0.00001 0.00001 0.00000 1.78416 A5 1.91559 -0.00000 0.00001 -0.00001 -0.00000 1.91559 A6 2.10856 0.00000 0.00001 0.00001 0.00002 2.10858 A7 2.25807 0.00000 -0.00002 0.00000 -0.00002 2.25805 A8 1.95944 0.00000 -0.00000 0.00001 0.00001 1.95945 A9 2.01256 0.00000 0.00001 -0.00001 0.00000 2.01256 A10 2.15027 -0.00000 -0.00001 0.00001 -0.00000 2.15027 A11 2.12033 -0.00000 -0.00000 0.00000 0.00000 2.12033 A12 1.92592 0.00000 -0.00000 0.00001 0.00000 1.92592 A13 2.21589 -0.00000 0.00000 -0.00002 -0.00002 2.21587 A14 2.14138 0.00000 0.00000 0.00001 0.00001 2.14139 A15 1.96062 0.00000 -0.00000 0.00002 0.00001 1.96064 A16 1.87626 0.00000 -0.00001 0.00002 0.00001 1.87627 A17 1.91162 -0.00000 -0.00001 -0.00001 -0.00002 1.91160 A18 1.91933 -0.00000 0.00001 -0.00000 0.00000 1.91934 A19 1.88162 -0.00000 0.00001 -0.00003 -0.00001 1.88161 A20 1.91437 0.00000 0.00000 0.00000 0.00001 1.91438 A21 1.83801 -0.00000 0.00003 -0.00000 0.00003 1.83804 A22 1.94672 -0.00000 0.00002 -0.00004 -0.00002 1.94670 A23 1.95675 0.00000 0.00003 0.00002 0.00005 1.95679 A24 1.92894 0.00000 -0.00003 0.00001 -0.00002 1.92892 A25 1.95354 0.00000 0.00001 0.00002 0.00003 1.95357 A26 1.84222 -0.00000 -0.00007 0.00000 -0.00007 1.84215 A27 2.09239 -0.00001 0.00001 -0.00005 -0.00004 2.09235 A28 2.11840 0.00001 -0.00002 0.00003 0.00002 2.11842 A29 2.07054 0.00000 0.00001 0.00002 0.00003 2.07057 A30 2.08251 -0.00000 -0.00000 -0.00001 -0.00001 2.08250 A31 2.13265 0.00000 0.00002 -0.00001 0.00000 2.13265 A32 2.06556 0.00000 -0.00001 0.00002 0.00001 2.06557 A33 2.06879 0.00000 -0.00000 0.00001 0.00000 2.06879 A34 2.09074 -0.00000 0.00000 -0.00001 -0.00001 2.09074 A35 2.12159 0.00000 -0.00000 -0.00000 -0.00000 2.12159 A36 2.04979 0.00000 -0.00001 -0.00000 -0.00001 2.04978 A37 2.07659 0.00000 0.00000 0.00000 0.00001 2.07660 A38 2.15409 -0.00000 0.00000 -0.00000 -0.00000 2.15409 A39 2.13239 0.00000 0.00002 0.00002 0.00004 2.13242 A40 2.06733 0.00000 0.00001 0.00002 0.00003 2.06736 A41 2.11106 -0.00000 0.00002 0.00000 0.00002 2.11108 A42 2.10381 -0.00000 -0.00002 -0.00002 -0.00004 2.10377 A43 2.23123 -0.00000 0.00001 -0.00001 0.00000 2.23123 A44 2.04402 -0.00000 0.00000 -0.00000 0.00000 2.04402 A45 2.00783 0.00000 -0.00002 0.00001 -0.00001 2.00782 A46 1.96541 -0.00000 0.00000 -0.00001 -0.00000 1.96541 A47 2.18979 0.00000 -0.00000 0.00000 -0.00000 2.18979 A48 2.12683 -0.00000 -0.00000 0.00001 0.00000 2.12683 A49 1.94507 -0.00000 -0.00000 -0.00001 -0.00001 1.94506 A50 2.10147 0.00000 -0.00002 0.00000 -0.00001 2.10146 A51 2.23659 0.00000 0.00002 0.00000 0.00002 2.23662 A52 2.00058 0.00000 -0.00001 0.00000 -0.00000 2.00058 A53 2.09218 -0.00000 -0.00001 -0.00000 -0.00001 2.09217 A54 2.19036 -0.00000 0.00002 -0.00000 0.00002 2.19037 A55 2.12446 0.00000 -0.00000 0.00001 0.00001 2.12447 A56 2.08057 0.00000 0.00000 -0.00000 0.00000 2.08057 A57 2.07815 -0.00000 0.00000 -0.00001 -0.00001 2.07814 A58 2.10665 0.00000 -0.00000 0.00001 0.00001 2.10666 A59 2.10551 -0.00000 0.00000 -0.00000 0.00000 2.10551 A60 2.07100 -0.00000 -0.00000 -0.00000 -0.00001 2.07100 A61 2.09059 0.00000 -0.00000 0.00000 0.00000 2.09059 A62 2.10154 0.00000 -0.00000 0.00000 0.00000 2.10154 A63 2.09106 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A64 2.09373 -0.00000 0.00000 -0.00001 -0.00000 2.09373 A65 2.09306 0.00000 0.00000 0.00000 0.00000 2.09306 A66 2.09639 0.00000 -0.00000 0.00000 0.00000 2.09639 A67 2.09099 0.00000 -0.00000 0.00001 0.00000 2.09099 A68 2.09077 -0.00000 0.00000 -0.00001 -0.00000 2.09077 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10625 -0.00000 0.00000 0.00000 0.00000 2.10626 A71 2.07494 -0.00000 0.00000 -0.00000 -0.00000 2.07494 A72 2.10199 0.00000 -0.00000 0.00000 -0.00000 2.10199 A73 3.14027 0.00000 0.00001 0.00000 0.00001 3.14028 A74 3.14138 -0.00000 -0.00004 0.00008 0.00004 3.14142 D1 -0.00413 -0.00000 0.00003 -0.00003 -0.00000 -0.00413 D2 3.08644 -0.00000 0.00005 -0.00004 0.00002 3.08646 D3 -0.00267 0.00000 -0.00002 0.00004 0.00002 -0.00266 D4 3.12894 0.00000 0.00004 0.00004 0.00008 3.12902 D5 -2.88503 -0.00000 0.00010 -0.00022 -0.00012 -2.88515 D6 -0.79206 -0.00000 0.00010 -0.00024 -0.00014 -0.79220 D7 1.26972 -0.00000 0.00005 -0.00026 -0.00020 1.26951 D8 0.00288 0.00000 -0.00002 0.00010 0.00008 0.00296 D9 3.13751 0.00000 -0.00001 0.00001 0.00001 3.13751 D10 -0.00585 -0.00000 0.00002 -0.00009 -0.00007 -0.00592 D11 3.13456 -0.00000 0.00001 -0.00002 -0.00002 3.13454 D12 -0.00485 0.00000 -0.00000 0.00001 0.00001 -0.00484 D13 -3.10351 0.00000 0.00003 0.00002 0.00005 -3.10346 D14 0.00120 -0.00000 0.00001 -0.00007 -0.00006 0.00114 D15 -3.13356 0.00000 0.00000 0.00002 0.00002 -3.13354 D16 0.00712 0.00000 -0.00001 0.00005 0.00004 0.00716 D17 -3.13335 -0.00000 -0.00000 -0.00001 -0.00001 -3.13336 D18 3.10101 0.00000 -0.00005 0.00004 -0.00000 3.10100 D19 -0.03946 -0.00000 -0.00004 -0.00002 -0.00005 -0.03951 D20 1.78473 0.00000 -0.00006 -0.00002 -0.00008 1.78465 D21 -0.32906 -0.00000 -0.00006 -0.00005 -0.00010 -0.32916 D22 -2.40805 -0.00000 -0.00005 -0.00005 -0.00010 -2.40815 D23 -1.30459 0.00000 -0.00002 -0.00002 -0.00003 -1.30462 D24 2.86481 -0.00000 -0.00002 -0.00004 -0.00006 2.86476 D25 0.78582 -0.00000 -0.00001 -0.00005 -0.00005 0.78577 D26 0.01004 0.00000 -0.00003 0.00002 -0.00001 0.01004 D27 -3.08262 0.00000 -0.00005 0.00002 -0.00003 -3.08265 D28 -0.01239 0.00000 0.00001 0.00001 0.00002 -0.01237 D29 3.14095 -0.00000 -0.00000 -0.00002 -0.00002 3.14093 D30 1.14414 -0.00000 0.00008 -0.00028 -0.00021 1.14393 D31 -0.96055 -0.00000 0.00004 -0.00024 -0.00019 -0.96075 D32 -3.00853 -0.00000 0.00014 -0.00025 -0.00012 -3.00864 D33 -3.05017 -0.00000 0.00007 -0.00025 -0.00018 -3.05035 D34 1.12833 0.00000 0.00004 -0.00020 -0.00017 1.12816 D35 -0.91965 0.00000 0.00013 -0.00022 -0.00009 -0.91974 D36 -0.96364 -0.00000 0.00008 -0.00026 -0.00018 -0.96382 D37 -3.06833 0.00000 0.00005 -0.00021 -0.00017 -3.06850 D38 1.16688 0.00000 0.00014 -0.00023 -0.00009 1.16679 D39 -0.05654 0.00000 0.00001 0.00008 0.00009 -0.05645 D40 -3.13184 0.00000 0.00004 0.00001 0.00004 -3.13179 D41 1.98195 -0.00000 0.00005 0.00005 0.00010 1.98205 D42 -1.09335 -0.00000 0.00007 -0.00002 0.00006 -1.09329 D43 -2.18584 0.00000 0.00000 0.00008 0.00008 -2.18576 D44 1.02205 0.00000 0.00003 0.00001 0.00004 1.02209 D45 0.09802 0.00000 -0.00022 0.00007 -0.00015 0.09787 D46 -3.02647 0.00000 -0.00015 0.00008 -0.00007 -3.02654 D47 -1.96300 0.00000 -0.00029 0.00005 -0.00024 -1.96324 D48 1.19568 0.00000 -0.00021 0.00006 -0.00015 1.19553 D49 2.22085 -0.00000 -0.00022 0.00003 -0.00019 2.22066 D50 -0.90365 -0.00000 -0.00015 0.00004 -0.00010 -0.90375 D51 -3.10223 0.00000 -0.00001 0.00001 0.00001 -3.10222 D52 -0.03736 -0.00000 0.00000 -0.00003 -0.00003 -0.03739 D53 -0.02512 0.00000 -0.00003 0.00008 0.00005 -0.02507 D54 3.03975 -0.00000 -0.00003 0.00004 0.00001 3.03976 D55 0.06431 -0.00000 0.00006 -0.00009 -0.00003 0.06428 D56 -3.12450 -0.00000 0.00005 -0.00001 0.00003 -3.12447 D57 -3.01180 -0.00000 0.00009 -0.00016 -0.00007 -3.01187 D58 0.08258 -0.00000 0.00007 -0.00008 -0.00001 0.08257 D59 -3.14025 0.00000 -0.00002 0.00002 0.00000 -3.14024 D60 -0.06779 -0.00000 -0.00003 -0.00002 -0.00005 -0.06784 D61 0.07512 0.00000 -0.00003 0.00007 0.00003 0.07516 D62 -3.13561 0.00000 -0.00004 0.00003 -0.00002 -3.13563 D63 -3.10983 -0.00000 0.00005 -0.00009 -0.00004 -3.10987 D64 0.10800 -0.00000 0.00007 -0.00005 0.00002 0.10802 D65 0.10175 -0.00000 0.00006 -0.00005 0.00001 0.10176 D66 -2.96360 -0.00000 0.00008 -0.00001 0.00007 -2.96352 D67 -0.04347 0.00000 -0.00002 0.00005 0.00003 -0.04344 D68 3.01820 0.00000 -0.00004 0.00001 -0.00003 3.01817 D69 3.04502 0.00000 -0.00007 0.00010 0.00003 3.04505 D70 -0.04816 0.00000 -0.00005 0.00002 -0.00003 -0.04820 D71 0.08330 0.00000 0.00007 0.00006 0.00013 0.08342 D72 -3.11376 0.00000 0.00010 0.00006 0.00015 -3.11361 D73 -3.07509 0.00000 -0.00000 0.00005 0.00004 -3.07505 D74 0.01104 0.00000 0.00003 0.00004 0.00007 0.01111 D75 0.00914 -0.00000 0.00001 -0.00004 -0.00003 0.00911 D76 3.13821 -0.00000 0.00003 -0.00001 0.00002 3.13823 D77 -3.12151 -0.00000 -0.00006 -0.00003 -0.00010 -3.12161 D78 0.00756 -0.00000 -0.00004 -0.00001 -0.00005 0.00751 D79 -3.05579 -0.00000 -0.00040 -0.00021 -0.00061 -3.05639 D80 0.08511 -0.00000 -0.00039 -0.00021 -0.00060 0.08451 D81 0.09893 -0.00000 -0.00041 -0.00024 -0.00065 0.09828 D82 -3.04336 -0.00000 -0.00040 -0.00024 -0.00065 -3.04400 D83 -3.13849 -0.00000 -0.00001 -0.00001 -0.00002 -3.13850 D84 0.01108 -0.00000 -0.00004 -0.00002 -0.00007 0.01101 D85 0.00380 -0.00000 -0.00002 -0.00000 -0.00002 0.00378 D86 -3.12982 -0.00000 -0.00006 -0.00002 -0.00008 -3.12989 D87 3.13880 0.00000 0.00001 0.00000 0.00001 3.13882 D88 -0.00193 0.00000 0.00001 0.00001 0.00001 -0.00191 D89 -0.00347 0.00000 0.00002 0.00000 0.00002 -0.00345 D90 3.13898 0.00000 0.00002 0.00000 0.00002 3.13901 D91 -0.00141 0.00000 0.00001 0.00000 0.00001 -0.00140 D92 -3.14019 -0.00000 -0.00000 -0.00000 -0.00001 -3.14020 D93 3.13236 0.00000 0.00004 0.00002 0.00006 3.13242 D94 -0.00642 0.00000 0.00003 0.00001 0.00004 -0.00637 D95 -0.00135 0.00000 0.00001 -0.00000 0.00001 -0.00134 D96 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D97 3.13744 0.00000 0.00002 0.00001 0.00002 3.13747 D98 -0.00275 0.00000 0.00001 0.00000 0.00002 -0.00273 D99 0.00168 -0.00000 -0.00001 0.00000 -0.00001 0.00167 D100 -3.14072 -0.00000 -0.00001 0.00000 -0.00001 -3.14072 D101 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D102 -0.00053 -0.00000 -0.00000 0.00000 0.00000 -0.00053 D103 0.00076 -0.00000 -0.00000 -0.00000 -0.00001 0.00075 D104 3.14148 -0.00000 -0.00000 -0.00000 -0.00001 3.14147 D105 -3.14003 -0.00000 -0.00001 -0.00000 -0.00001 -3.14003 D106 0.00069 -0.00000 -0.00001 -0.00000 -0.00001 0.00068 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002772 0.000006 NO RMS Displacement 0.000480 0.000004 NO Predicted change in Energy=-8.093734D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189283 5.343915 7.724120 2 9 0 -0.329550 7.414786 1.480723 3 9 0 2.980991 10.161814 4.814632 4 8 0 2.742489 5.924839 5.047946 5 1 0 1.793011 5.749509 5.016280 6 7 0 5.123053 6.101982 1.592399 7 7 0 4.905206 8.156823 2.514313 8 7 0 4.748922 7.196169 3.450082 9 7 0 1.895381 7.712950 8.753026 10 7 0 -0.120386 9.174913 15.933904 11 6 0 5.127327 7.449852 1.422481 12 6 0 4.876829 5.980944 2.881226 13 6 0 4.435614 7.538064 4.812175 14 6 0 2.942400 7.315992 5.145071 15 6 0 2.031801 8.100384 4.137072 16 6 0 1.214705 7.398969 3.245433 17 6 0 0.449690 8.103291 2.327438 18 6 0 0.413936 9.501395 2.323922 19 6 0 1.259510 10.158392 3.184015 20 6 0 2.073113 9.492506 4.052551 21 6 0 2.592688 7.835166 6.479963 22 6 0 2.219565 7.112597 7.602361 23 6 0 1.739802 5.491751 9.350779 24 6 0 1.635628 6.830729 9.731826 25 6 0 1.261676 7.311213 11.071134 26 6 0 1.080757 6.430840 12.145537 27 6 0 0.725010 6.906072 13.397196 28 6 0 0.545211 8.281276 13.594023 29 6 0 0.726955 9.170516 12.526755 30 6 0 1.082238 8.685175 11.279196 31 6 0 0.178061 8.775123 14.884743 32 1 0 5.305285 7.925803 0.467880 33 1 0 4.782043 5.061738 3.440926 34 1 0 1.208459 6.316538 3.197540 35 1 0 -0.322269 10.008698 1.702598 36 1 0 2.610732 8.911928 6.612067 37 1 0 1.563269 4.610521 9.952028 38 1 0 1.223707 5.363148 12.015607 39 1 0 0.587421 6.220274 14.226067 40 1 0 0.587803 10.234918 12.682443 41 1 0 1.225414 9.364176 10.446059 42 1 0 4.696630 8.584925 4.955206 43 1 0 5.025597 6.915384 5.490253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043651 0.000000 3 F 5.683667 5.442499 0.000000 4 O 2.793817 4.937858 4.250092 0.000000 5 H 2.766574 4.447311 4.573882 0.966050 0.000000 6 N 6.839567 5.609527 5.608338 4.199913 4.789194 7 N 6.513891 5.387169 3.607501 4.009788 4.662699 8 N 5.315072 5.451334 3.712496 2.862730 3.644614 9 N 2.599491 7.610887 4.763028 4.200304 4.222422 10 N 9.349421 14.561464 11.585798 11.715934 11.601249 11 C 7.264828 5.457300 4.844397 4.599687 5.188856 12 C 5.575152 5.578861 4.981158 3.041912 3.757919 13 C 4.282489 5.815544 3.000000 2.350480 3.197490 14 C 3.332831 4.913538 2.865202 1.408796 1.947190 15 C 4.526570 3.619698 2.368447 2.463284 2.521238 16 C 5.023115 2.345032 3.635308 2.785002 2.488183 17 C 6.305911 1.340962 4.102577 4.171780 3.817679 18 C 7.042630 2.370167 3.637247 5.063025 4.819470 19 C 6.682531 3.599123 2.371165 4.857617 4.804172 20 C 5.541184 4.087054 1.361243 3.763925 3.875211 21 C 2.813716 5.805909 2.887455 2.392167 2.670546 22 C 1.773126 6.638054 4.201063 2.865180 2.954280 23 C 1.694081 8.361702 6.627720 4.439293 4.342482 24 C 2.558913 8.501985 6.089740 4.897398 4.840473 25 C 3.991644 9.722073 7.087016 6.355598 6.275547 26 C 4.686061 10.802562 8.442347 7.307064 7.197070 27 C 6.063681 11.973855 9.452498 8.645404 8.527485 28 C 6.766597 12.175715 9.303073 9.133250 9.030200 29 C 6.312415 11.234483 8.095690 8.398177 8.321478 30 C 5.002813 9.980836 6.897558 7.014582 6.953232 31 C 8.191015 13.482430 10.544499 10.557603 10.447438 32 H 8.308347 5.747900 5.412609 5.616831 6.144939 33 H 5.014755 5.958826 5.580468 2.736281 3.448055 34 H 4.732646 2.553248 4.532440 2.435299 1.992747 35 H 8.020400 2.603395 4.540895 6.104261 5.796170 36 H 3.760983 6.100605 2.220379 3.374394 3.635395 37 H 2.427619 9.121933 7.695429 5.212294 5.070668 38 H 4.398815 10.844612 8.830022 7.153356 7.033062 39 H 6.753465 12.833997 10.480460 9.432365 9.300282 40 H 7.146441 11.587631 8.224059 9.028012 8.963340 41 H 4.949798 9.305659 5.952416 6.578008 6.547556 42 H 4.945484 6.221232 2.334472 3.302018 4.058856 43 H 3.937556 6.708452 3.895663 2.527726 3.468938 6 7 8 9 10 6 N 0.000000 7 N 2.262687 0.000000 8 N 2.188197 1.350165 0.000000 9 N 8.017959 6.941010 6.044086 0.000000 10 N 15.576114 14.365880 13.545161 7.600372 0.000000 11 C 1.358545 1.319561 2.078151 8.015709 15.527257 12 C 1.317707 2.206780 1.347860 6.809325 14.336875 13 C 3.591916 2.425603 1.438871 4.691874 12.129685 14 C 4.341722 3.388288 2.480094 3.777720 11.368164 15 C 4.474909 3.300453 2.944878 4.634193 12.039591 16 C 4.437328 3.837796 3.545941 5.558371 12.881526 17 C 5.136715 4.459754 4.535041 6.597771 13.660501 18 C 5.853795 4.692082 5.037302 6.835686 13.624379 19 C 5.823630 4.212586 4.584927 6.115424 12.861999 20 C 5.181711 3.488692 3.577162 5.029203 12.086309 21 C 5.770178 4.601911 3.773306 2.380755 9.926364 22 C 6.750647 5.847334 4.862720 1.337741 8.896242 23 C 8.485943 7.991224 6.839449 2.305480 7.769396 24 C 8.885015 8.033752 7.020431 1.343069 6.858903 25 C 10.306255 9.338606 8.381799 2.436513 5.387950 26 C 11.305619 10.505518 9.468479 3.717061 4.829535 27 C 12.623097 11.724997 10.734109 4.856864 3.506739 28 C 13.028620 11.907352 11.033956 5.057786 2.591650 29 C 12.177919 10.896529 10.122265 4.210789 3.510936 30 C 10.809029 9.576921 8.772498 2.826297 4.832438 31 C 14.432083 13.257290 12.415205 6.455644 1.161741 32 H 2.150366 2.097932 3.120166 8.961942 16.437642 33 H 2.148360 3.233161 2.134707 6.601526 14.036613 34 H 4.236338 4.185617 3.656830 5.769338 13.120636 35 H 6.702693 5.604892 6.056484 7.739313 14.257139 36 H 6.277310 4.756720 4.184953 2.555970 9.717243 37 H 9.207601 8.891817 7.688254 3.342598 7.710461 38 H 11.153208 10.565635 9.442210 4.076414 5.629315 39 H 13.423693 12.631654 11.592770 5.821771 3.485339 40 H 12.674333 11.240521 10.572861 4.848752 3.492441 41 H 10.208859 8.826731 8.127673 2.458000 5.653621 42 H 4.201822 2.486913 2.048603 4.799039 12.003480 43 H 3.983013 3.226746 2.077905 4.591302 11.859867 11 12 13 14 15 11 C 0.000000 12 C 2.085277 0.000000 13 C 3.460675 2.519495 0.000000 14 C 4.318507 3.263336 1.545906 0.000000 15 C 4.168270 3.763424 2.559352 1.568605 0.000000 16 C 4.316753 3.943931 3.584450 2.569132 1.398088 17 C 4.808973 4.940708 4.730855 3.843501 2.403718 18 C 5.218954 5.711530 5.120544 4.373557 2.804966 19 C 5.039762 5.534234 4.427715 3.841497 2.395861 20 C 4.518620 4.643694 3.158842 2.585822 1.395297 21 C 5.670183 4.648262 2.503230 1.474373 2.423648 22 C 6.838109 5.534510 3.588458 2.569462 3.608214 23 C 8.841233 7.206619 5.661601 4.739417 5.837206 24 C 9.034406 7.626155 5.704666 4.793897 5.750674 25 C 10.395142 9.050609 7.021390 6.159795 7.021189 26 C 11.506391 10.021977 8.139976 7.297652 8.235737 27 C 12.769882 11.343680 9.373931 8.554672 9.427830 28 C 13.032018 11.782124 9.633715 8.835331 9.574789 29 C 12.067678 10.974108 8.714000 7.926961 8.557720 30 C 10.725837 9.604045 7.374507 6.554567 7.228663 31 C 14.404307 13.189779 11.005167 10.228970 10.927216 32 H 1.081417 3.128944 4.447423 5.275530 4.920279 33 H 3.145859 1.080365 2.851758 3.371951 4.157140 34 H 4.448906 3.697244 3.809685 2.792551 2.177779 35 H 6.026960 6.681510 6.197657 5.455213 3.887155 36 H 5.950018 5.257854 2.908145 2.192964 2.668213 37 H 9.670444 7.928050 6.575634 5.685807 6.797968 38 H 11.480719 9.857174 8.181445 7.346548 8.379546 39 H 13.640177 12.131023 10.255074 9.445158 10.363825 40 H 12.455946 11.513291 9.166231 8.418802 8.925509 41 H 10.015714 9.055705 6.736522 5.936630 6.484655 42 H 3.735510 3.333853 1.088349 2.173376 2.829387 43 H 4.103995 2.775308 1.093436 2.149267 3.492583 16 17 18 19 20 16 C 0.000000 17 C 1.387095 0.000000 18 C 2.431174 1.398565 0.000000 19 C 2.760470 2.369171 1.373463 0.000000 20 C 2.402332 2.746168 2.396061 1.363712 0.000000 21 C 3.542779 4.680576 4.979554 4.247118 2.984805 22 C 4.480466 5.651438 6.068655 5.451638 4.276280 23 C 6.417823 7.603411 8.198286 7.748368 6.647433 24 C 6.524827 7.605974 7.968817 7.354498 6.287338 25 C 7.826334 8.816969 9.057002 8.385290 7.394389 26 C 8.953606 9.979499 10.311987 9.707496 8.709477 27 C 10.175511 11.137714 11.377604 10.731838 9.789250 28 C 10.407689 11.268396 11.336715 10.601984 9.738648 29 C 9.461459 10.258748 10.212995 9.409905 8.586499 30 C 8.137150 8.992924 9.017193 8.230051 7.338802 31 C 11.766136 12.578198 12.584011 11.831737 11.020084 32 H 4.972444 5.202524 5.463760 5.360050 5.074579 33 H 4.269282 5.409268 6.327607 6.200816 5.229157 34 H 1.083509 2.127274 3.396732 3.842217 3.400801 35 H 3.399016 2.148702 1.088759 2.172332 3.395083 36 H 3.946158 4.866420 4.854027 3.889861 2.679035 37 H 7.271544 8.460134 9.133981 8.756549 7.674474 38 H 9.003366 10.097926 10.569275 10.049511 9.010181 39 H 11.061516 12.047494 12.347345 11.742547 10.789589 40 H 9.873842 10.573034 10.385915 9.522457 8.788194 41 H 7.463991 8.252490 8.163727 7.305425 6.450738 42 H 4.056306 5.017333 5.109309 4.174531 2.919132 43 H 4.449267 5.688009 6.162835 5.478983 4.174411 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802709 2.431929 0.000000 24 C 3.535460 2.225995 1.396034 0.000000 25 C 4.808843 3.604079 2.549248 1.471207 0.000000 26 C 6.029660 4.733088 3.021076 2.508743 1.400760 27 C 7.224926 5.988026 4.404951 3.777544 2.421304 28 C 7.416268 6.330030 5.216667 4.267278 2.796304 29 C 6.467443 5.541892 4.964473 3.756583 2.421109 30 C 5.102608 4.157599 3.788026 2.477814 1.401164 31 C 8.795128 7.743695 6.621504 5.697167 4.226212 32 H 6.596327 7.815612 9.876395 10.024284 11.364748 33 H 4.660571 5.299986 6.660818 7.252908 8.699033 34 H 3.872547 4.588954 6.230967 6.568391 7.936353 35 H 6.003701 7.046668 9.118641 8.854454 9.876982 36 H 1.084985 2.090762 4.467289 3.874934 4.926004 37 H 4.849049 3.494573 1.081309 2.232274 2.938893 38 H 6.215171 4.850675 2.717389 2.745747 2.165278 39 H 8.162788 6.879943 5.062328 4.655061 3.405638 40 H 6.946160 6.182133 5.909714 4.625211 3.405654 41 H 4.465113 3.760926 4.057081 2.663974 2.146321 42 H 2.704365 3.912931 6.134462 5.938269 7.129223 43 H 2.782907 3.517628 5.265628 5.430469 6.743145 26 27 28 29 30 26 C 0.000000 27 C 1.385299 0.000000 28 C 2.410194 1.400805 0.000000 29 C 2.788606 2.425980 1.401014 0.000000 30 C 2.415073 2.789041 2.410386 1.384986 0.000000 31 C 3.716688 2.450572 1.429909 2.453105 3.718279 32 H 12.507966 13.754490 13.967115 12.958660 11.631651 33 H 9.557416 10.908180 11.463051 10.764668 9.394483 34 H 8.949638 10.228111 10.601271 9.767870 8.422561 35 H 11.127646 12.144410 12.047510 10.907144 9.769113 36 H 6.254271 7.322389 7.308338 6.212811 4.916279 37 H 2.890996 4.223910 5.270200 5.303036 4.312258 38 H 1.085027 2.130282 3.386329 3.873510 3.405610 39 H 2.148564 1.084563 2.156152 3.407500 3.873582 40 H 3.873278 3.407480 2.156273 1.084691 2.148318 41 H 3.393171 3.873227 3.397797 2.148316 1.084277 42 H 8.331595 9.479426 9.589351 8.569107 7.284691 43 H 7.751731 9.000826 9.360054 8.548467 7.224548 31 32 33 34 35 31 C 0.000000 32 H 15.325002 0.000000 33 H 12.882034 4.161209 0.000000 34 H 11.987371 5.179263 3.795295 0.000000 35 H 13.249188 6.126364 7.317663 4.267321 0.000000 36 H 8.624023 6.781157 5.440099 4.512363 5.823082 37 H 6.602604 10.721140 7.277262 6.975635 10.037363 38 H 4.578961 12.513053 9.288582 8.869470 11.416188 39 H 2.669959 14.644275 11.629975 11.046419 13.115524 40 H 2.673765 13.295946 11.391183 10.281162 11.019818 41 H 4.598461 10.875584 8.957258 7.863168 8.902744 42 H 10.910973 4.576133 3.835776 4.516891 6.147839 43 H 10.733763 5.130634 2.773997 4.492850 7.246695 36 37 38 39 40 36 H 0.000000 37 H 5.545684 0.000000 38 H 6.611802 2.222636 0.000000 39 H 8.325370 4.670224 2.454722 0.000000 40 H 6.533912 6.327759 4.958144 4.301180 0.000000 41 H 4.101601 4.791184 4.297873 4.957783 2.483173 42 H 2.683857 7.112107 8.502371 10.412783 8.905904 43 H 3.328096 6.099798 7.709996 9.823188 9.079698 41 42 43 41 H 0.000000 42 H 6.542633 0.000000 43 H 6.708054 1.783778 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179564 0.0584219 0.0553544 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3638799060 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.000507 -0.000280 0.000156 Rot= 1.000000 0.000005 -0.000002 -0.000019 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36960300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 82. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3334 2674. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1708 220. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606683 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003362 -0.000007556 -0.000005863 2 9 0.000000633 0.000003560 0.000004890 3 9 0.000007895 0.000008554 0.000007462 4 8 0.000001498 -0.000004278 -0.000007240 5 1 -0.000001514 0.000000465 0.000003894 6 7 -0.000004947 0.000000029 0.000009856 7 7 -0.000001056 0.000004819 -0.000000484 8 7 -0.000006917 0.000005512 0.000004889 9 7 -0.000003341 -0.000002568 0.000001952 10 7 -0.000000672 -0.000000500 0.000000004 11 6 0.000000920 -0.000003598 0.000002191 12 6 0.000006260 -0.000006679 -0.000011283 13 6 0.000005979 0.000000212 -0.000005760 14 6 0.000004972 -0.000000604 -0.000004838 15 6 -0.000000794 0.000007097 -0.000001805 16 6 -0.000001538 -0.000004924 0.000004156 17 6 -0.000003790 -0.000003647 -0.000004124 18 6 -0.000002181 -0.000001372 0.000000921 19 6 0.000004715 0.000005597 -0.000000287 20 6 -0.000015926 -0.000011692 -0.000008723 21 6 -0.000004158 0.000008251 0.000010984 22 6 -0.000000528 0.000005460 -0.000002364 23 6 -0.000000455 -0.000000041 0.000010939 24 6 0.000002886 0.000000630 -0.000010123 25 6 0.000001591 -0.000005831 0.000000884 26 6 -0.000002273 0.000001909 0.000005645 27 6 0.000002946 -0.000006205 -0.000005848 28 6 -0.000003141 0.000005230 0.000007454 29 6 0.000002264 -0.000003666 -0.000006584 30 6 0.000000382 0.000008690 0.000005502 31 6 0.000004968 -0.000001775 -0.000003089 32 1 -0.000001314 0.000000972 0.000001601 33 1 0.000000055 0.000000084 -0.000003253 34 1 0.000002959 0.000000282 -0.000001278 35 1 0.000000708 0.000000265 -0.000000954 36 1 0.000000316 -0.000002077 -0.000001680 37 1 0.000001322 0.000001819 0.000000031 38 1 -0.000000301 0.000000386 0.000000392 39 1 0.000000923 -0.000000187 0.000000061 40 1 0.000000398 0.000000264 0.000000267 41 1 0.000000083 -0.000001160 0.000000843 42 1 -0.000001790 -0.000001308 0.000001354 43 1 -0.000001401 -0.000000419 -0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015926 RMS 0.000004569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013949 RMS 0.000002405 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= -1.07D-08 DEPred=-8.09D-09 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.50D-03 DXMaxT set to 8.48D-02 ITU= 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00145 0.00305 0.00594 0.00953 0.01196 Eigenvalues --- 0.01290 0.01504 0.01566 0.01736 0.01766 Eigenvalues --- 0.01796 0.01839 0.02004 0.02030 0.02070 Eigenvalues --- 0.02074 0.02085 0.02138 0.02143 0.02178 Eigenvalues --- 0.02182 0.02193 0.02208 0.02215 0.02221 Eigenvalues --- 0.02268 0.02290 0.02315 0.02351 0.02410 Eigenvalues --- 0.02508 0.02520 0.02580 0.03407 0.04587 Eigenvalues --- 0.05511 0.06336 0.06710 0.07366 0.07763 Eigenvalues --- 0.08090 0.08236 0.09524 0.12774 0.13846 Eigenvalues --- 0.15652 0.15922 0.15965 0.15982 0.16000 Eigenvalues --- 0.16001 0.16004 0.16007 0.16065 0.16107 Eigenvalues --- 0.16602 0.17384 0.20630 0.22042 0.22378 Eigenvalues --- 0.22933 0.23215 0.23496 0.23615 0.23811 Eigenvalues --- 0.23952 0.24003 0.24779 0.24922 0.24958 Eigenvalues --- 0.25027 0.25063 0.25282 0.25786 0.25878 Eigenvalues --- 0.27908 0.28364 0.30609 0.33456 0.34284 Eigenvalues --- 0.34635 0.34706 0.34951 0.35215 0.35324 Eigenvalues --- 0.35367 0.35395 0.35468 0.35527 0.35698 Eigenvalues --- 0.35835 0.35870 0.36374 0.36947 0.38839 Eigenvalues --- 0.40479 0.41086 0.41709 0.42223 0.42472 Eigenvalues --- 0.43811 0.44185 0.44623 0.45536 0.46250 Eigenvalues --- 0.46536 0.46720 0.46854 0.47698 0.48750 Eigenvalues --- 0.49702 0.50478 0.51707 0.52396 0.53509 Eigenvalues --- 0.53765 0.54289 0.55405 0.56849 0.60257 Eigenvalues --- 0.61332 0.70462 1.26813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.50241682D-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: 1.44948 -0.05120 -0.39828 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046508 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35072 0.00001 -0.00004 0.00003 -0.00001 3.35071 R2 3.20135 0.00001 -0.00000 0.00002 0.00002 3.20137 R3 2.53405 -0.00001 0.00001 -0.00001 0.00000 2.53405 R4 2.57238 0.00001 -0.00004 0.00003 -0.00001 2.57237 R5 1.82557 0.00000 0.00002 0.00000 0.00002 1.82559 R6 2.66224 0.00000 -0.00006 0.00000 -0.00006 2.66218 R7 2.56728 -0.00000 -0.00001 -0.00000 -0.00001 2.56727 R8 2.49011 -0.00001 0.00001 -0.00001 0.00000 2.49011 R9 2.55144 -0.00000 -0.00001 0.00000 -0.00001 2.55144 R10 2.49361 -0.00000 0.00001 -0.00000 0.00001 2.49361 R11 2.54709 0.00001 -0.00001 0.00001 0.00000 2.54709 R12 2.71907 -0.00001 0.00001 -0.00001 -0.00000 2.71907 R13 2.52796 -0.00000 -0.00000 0.00000 -0.00000 2.52796 R14 2.53803 -0.00000 0.00001 -0.00001 0.00000 2.53804 R15 2.19537 0.00000 -0.00000 0.00000 -0.00000 2.19537 R16 2.04358 -0.00000 0.00000 -0.00000 0.00000 2.04358 R17 2.04159 -0.00000 0.00000 -0.00000 0.00000 2.04159 R18 2.92134 -0.00000 -0.00000 0.00001 0.00000 2.92134 R19 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R20 2.06629 -0.00000 0.00000 0.00000 0.00000 2.06630 R21 2.96423 0.00000 0.00008 0.00000 0.00008 2.96431 R22 2.78616 0.00001 -0.00003 0.00002 -0.00001 2.78615 R23 2.64200 -0.00000 0.00001 -0.00000 0.00000 2.64201 R24 2.63673 -0.00000 -0.00001 -0.00001 -0.00001 2.63671 R25 2.62123 0.00000 -0.00001 0.00000 -0.00000 2.62123 R26 2.04753 -0.00000 0.00000 -0.00000 -0.00000 2.04753 R27 2.64291 0.00000 -0.00000 -0.00000 -0.00000 2.64290 R28 2.59547 0.00000 -0.00002 0.00001 -0.00001 2.59546 R29 2.05746 -0.00000 0.00000 -0.00000 0.00000 2.05746 R30 2.57704 -0.00000 0.00000 -0.00000 0.00000 2.57704 R31 2.61924 -0.00000 0.00002 -0.00000 0.00002 2.61925 R32 2.05032 -0.00000 0.00000 -0.00001 -0.00000 2.05032 R33 2.63812 -0.00000 -0.00000 -0.00000 -0.00001 2.63811 R34 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R35 2.78018 0.00000 -0.00000 0.00001 0.00001 2.78018 R36 2.64705 0.00000 0.00000 0.00000 0.00000 2.64705 R37 2.64782 0.00001 -0.00001 0.00001 -0.00000 2.64782 R38 2.61783 -0.00001 0.00000 -0.00001 -0.00000 2.61783 R39 2.05040 -0.00000 0.00000 -0.00000 0.00000 2.05040 R40 2.64714 0.00000 -0.00000 0.00001 0.00000 2.64714 R41 2.04953 -0.00000 0.00000 -0.00000 0.00000 2.04953 R42 2.64753 0.00000 -0.00001 0.00000 -0.00000 2.64753 R43 2.70214 -0.00000 0.00001 -0.00001 0.00000 2.70214 R44 2.61724 -0.00001 0.00001 -0.00001 0.00000 2.61725 R45 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R46 2.04899 -0.00000 0.00000 -0.00000 0.00000 2.04899 A1 1.55422 -0.00000 0.00001 -0.00000 0.00001 1.55422 A2 1.89752 -0.00000 0.00002 -0.00002 0.00000 1.89753 A3 1.78652 0.00000 -0.00001 0.00001 0.00000 1.78652 A4 1.78416 -0.00000 -0.00001 0.00001 -0.00000 1.78416 A5 1.91559 0.00000 0.00001 -0.00000 0.00000 1.91559 A6 2.10858 -0.00000 0.00001 -0.00001 0.00001 2.10859 A7 2.25805 0.00000 -0.00002 0.00001 -0.00001 2.25804 A8 1.95945 0.00000 0.00000 0.00001 0.00001 1.95945 A9 2.01256 0.00000 0.00001 -0.00001 0.00000 2.01256 A10 2.15027 -0.00000 -0.00001 0.00001 0.00000 2.15027 A11 2.12033 -0.00000 -0.00000 -0.00000 -0.00000 2.12033 A12 1.92592 -0.00000 0.00000 -0.00001 -0.00000 1.92592 A13 2.21587 -0.00000 -0.00001 -0.00001 -0.00002 2.21586 A14 2.14139 0.00000 0.00001 0.00001 0.00002 2.14141 A15 1.96064 -0.00000 0.00000 0.00001 0.00001 1.96065 A16 1.87627 0.00000 -0.00000 0.00000 0.00000 1.87627 A17 1.91160 0.00000 -0.00002 0.00001 -0.00001 1.91159 A18 1.91934 -0.00000 0.00001 -0.00002 -0.00001 1.91933 A19 1.88161 0.00000 0.00001 -0.00001 0.00000 1.88161 A20 1.91438 0.00000 0.00000 0.00001 0.00001 1.91439 A21 1.83804 -0.00000 0.00004 -0.00002 0.00002 1.83806 A22 1.94670 -0.00000 0.00001 -0.00003 -0.00002 1.94669 A23 1.95679 0.00000 0.00004 0.00001 0.00006 1.95685 A24 1.92892 0.00000 -0.00003 0.00000 -0.00002 1.92889 A25 1.95357 0.00000 0.00002 0.00000 0.00002 1.95359 A26 1.84215 -0.00000 -0.00009 0.00003 -0.00006 1.84209 A27 2.09235 -0.00001 -0.00001 -0.00003 -0.00004 2.09230 A28 2.11842 0.00001 -0.00001 0.00002 0.00001 2.11843 A29 2.07057 0.00000 0.00002 0.00001 0.00003 2.07060 A30 2.08250 -0.00000 -0.00001 -0.00001 -0.00001 2.08248 A31 2.13265 -0.00000 0.00001 -0.00002 -0.00000 2.13265 A32 2.06557 0.00000 -0.00001 0.00002 0.00001 2.06558 A33 2.06879 0.00000 0.00000 0.00001 0.00001 2.06880 A34 2.09074 -0.00000 -0.00000 -0.00001 -0.00001 2.09073 A35 2.12159 0.00000 -0.00000 0.00000 0.00000 2.12159 A36 2.04978 0.00000 -0.00001 0.00001 -0.00001 2.04978 A37 2.07660 -0.00000 0.00001 0.00000 0.00001 2.07661 A38 2.15409 -0.00000 0.00000 -0.00000 -0.00000 2.15409 A39 2.13242 -0.00000 0.00003 -0.00001 0.00002 2.13245 A40 2.06736 0.00000 0.00002 0.00000 0.00002 2.06738 A41 2.11108 -0.00000 0.00002 -0.00001 0.00001 2.11109 A42 2.10377 0.00000 -0.00004 0.00001 -0.00003 2.10374 A43 2.23123 -0.00000 0.00001 -0.00000 0.00001 2.23124 A44 2.04402 -0.00000 0.00000 -0.00001 -0.00001 2.04401 A45 2.00782 0.00000 -0.00001 0.00001 -0.00000 2.00782 A46 1.96541 -0.00000 0.00000 -0.00001 -0.00000 1.96541 A47 2.18979 0.00000 -0.00000 0.00001 0.00001 2.18980 A48 2.12683 -0.00000 0.00000 -0.00000 -0.00000 2.12683 A49 1.94506 -0.00000 -0.00001 -0.00000 -0.00001 1.94505 A50 2.10146 0.00000 -0.00002 0.00001 -0.00001 2.10145 A51 2.23662 -0.00000 0.00003 -0.00001 0.00002 2.23664 A52 2.00058 0.00000 -0.00001 0.00001 0.00000 2.00058 A53 2.09217 -0.00000 -0.00001 -0.00000 -0.00001 2.09216 A54 2.19037 -0.00000 0.00002 -0.00001 0.00001 2.19038 A55 2.12447 0.00000 0.00000 0.00001 0.00001 2.12448 A56 2.08057 -0.00000 0.00000 -0.00000 -0.00000 2.08057 A57 2.07814 -0.00000 -0.00000 -0.00001 -0.00001 2.07813 A58 2.10666 0.00000 0.00000 0.00000 0.00001 2.10666 A59 2.10551 -0.00000 0.00000 -0.00000 0.00000 2.10551 A60 2.07100 -0.00000 -0.00000 -0.00000 -0.00001 2.07099 A61 2.09059 0.00000 0.00000 0.00000 0.00000 2.09059 A62 2.10154 -0.00000 0.00000 0.00000 0.00000 2.10154 A63 2.09105 -0.00000 -0.00000 -0.00000 -0.00001 2.09105 A64 2.09373 -0.00000 0.00000 -0.00001 -0.00001 2.09372 A65 2.09306 0.00000 0.00000 0.00000 0.00000 2.09307 A66 2.09639 0.00000 -0.00000 0.00001 0.00000 2.09640 A67 2.09099 0.00000 -0.00000 0.00001 0.00001 2.09100 A68 2.09077 -0.00000 0.00000 -0.00001 -0.00000 2.09077 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10626 -0.00000 0.00000 -0.00000 0.00000 2.10626 A71 2.07494 -0.00000 0.00000 -0.00000 -0.00000 2.07494 A72 2.10199 0.00000 -0.00000 0.00000 0.00000 2.10199 A73 3.14028 -0.00000 0.00001 0.00000 0.00001 3.14029 A74 3.14142 -0.00000 -0.00002 0.00000 -0.00001 3.14141 D1 -0.00413 0.00000 0.00002 -0.00001 0.00001 -0.00412 D2 3.08646 -0.00000 0.00005 -0.00006 -0.00001 3.08645 D3 -0.00266 -0.00000 -0.00001 0.00001 0.00000 -0.00265 D4 3.12902 0.00000 0.00007 0.00001 0.00008 3.12910 D5 -2.88515 -0.00000 0.00003 -0.00026 -0.00023 -2.88538 D6 -0.79220 -0.00000 0.00002 -0.00028 -0.00026 -0.79245 D7 1.26951 -0.00000 -0.00005 -0.00026 -0.00030 1.26921 D8 0.00296 -0.00000 0.00002 -0.00000 0.00002 0.00298 D9 3.13751 -0.00000 -0.00000 -0.00001 -0.00001 3.13750 D10 -0.00592 0.00000 -0.00002 0.00002 0.00000 -0.00592 D11 3.13454 0.00000 -0.00000 -0.00001 -0.00001 3.13454 D12 -0.00484 0.00000 0.00000 0.00003 0.00003 -0.00481 D13 -3.10346 -0.00000 0.00005 -0.00001 0.00004 -3.10343 D14 0.00114 0.00000 -0.00001 -0.00002 -0.00003 0.00111 D15 -3.13354 -0.00000 0.00001 -0.00001 -0.00000 -3.13354 D16 0.00716 -0.00000 0.00001 -0.00003 -0.00002 0.00714 D17 -3.13336 0.00000 -0.00001 -0.00001 -0.00001 -3.13337 D18 3.10100 -0.00000 -0.00004 0.00001 -0.00003 3.10098 D19 -0.03951 0.00000 -0.00005 0.00003 -0.00002 -0.03953 D20 1.78465 -0.00000 -0.00008 -0.00002 -0.00010 1.78455 D21 -0.32916 0.00000 -0.00009 -0.00000 -0.00010 -0.32926 D22 -2.40815 -0.00000 -0.00009 -0.00002 -0.00010 -2.40825 D23 -1.30462 -0.00000 -0.00003 -0.00006 -0.00009 -1.30471 D24 2.86476 0.00000 -0.00004 -0.00005 -0.00009 2.86467 D25 0.78577 -0.00000 -0.00003 -0.00006 -0.00009 0.78567 D26 0.01004 -0.00000 -0.00003 0.00000 -0.00003 0.01001 D27 -3.08265 0.00000 -0.00006 0.00005 -0.00000 -3.08266 D28 -0.01237 0.00000 0.00002 0.00001 0.00003 -0.01234 D29 3.14093 -0.00000 -0.00001 -0.00000 -0.00001 3.14092 D30 1.14393 -0.00000 -0.00003 0.00011 0.00008 1.14402 D31 -0.96075 0.00000 -0.00005 0.00016 0.00011 -0.96064 D32 -3.00864 0.00000 0.00006 0.00012 0.00018 -3.00847 D33 -3.05035 0.00000 -0.00002 0.00011 0.00009 -3.05026 D34 1.12816 0.00000 -0.00005 0.00016 0.00011 1.12827 D35 -0.91974 0.00000 0.00007 0.00012 0.00018 -0.91956 D36 -0.96382 -0.00000 -0.00001 0.00010 0.00009 -0.96373 D37 -3.06850 0.00000 -0.00003 0.00015 0.00011 -3.06838 D38 1.16679 0.00000 0.00008 0.00011 0.00019 1.16698 D39 -0.05645 0.00000 0.00005 0.00002 0.00007 -0.05638 D40 -3.13179 0.00000 0.00005 0.00002 0.00007 -3.13173 D41 1.98205 -0.00000 0.00008 -0.00002 0.00006 1.98211 D42 -1.09329 -0.00000 0.00009 -0.00002 0.00006 -1.09323 D43 -2.18576 -0.00000 0.00004 0.00000 0.00004 -2.18571 D44 1.02209 0.00000 0.00004 -0.00000 0.00004 1.02213 D45 0.09787 0.00000 -0.00025 0.00020 -0.00005 0.09782 D46 -3.02654 0.00000 -0.00015 0.00015 0.00000 -3.02654 D47 -1.96324 0.00000 -0.00034 0.00021 -0.00013 -1.96337 D48 1.19553 0.00000 -0.00024 0.00017 -0.00007 1.19546 D49 2.22066 0.00000 -0.00026 0.00019 -0.00008 2.22059 D50 -0.90375 0.00000 -0.00016 0.00014 -0.00002 -0.90377 D51 -3.10222 0.00000 -0.00000 0.00004 0.00004 -3.10219 D52 -0.03739 -0.00000 -0.00001 -0.00000 -0.00001 -0.03740 D53 -0.02507 0.00000 -0.00001 0.00004 0.00004 -0.02503 D54 3.03976 -0.00000 -0.00001 0.00000 -0.00001 3.03975 D55 0.06428 -0.00000 0.00004 -0.00008 -0.00004 0.06424 D56 -3.12447 -0.00000 0.00005 -0.00011 -0.00006 -3.12453 D57 -3.01187 -0.00000 0.00004 -0.00009 -0.00004 -3.01191 D58 0.08257 -0.00000 0.00006 -0.00011 -0.00005 0.08251 D59 -3.14024 0.00000 -0.00002 0.00002 0.00000 -3.14024 D60 -0.06784 0.00000 -0.00005 0.00005 -0.00000 -0.06784 D61 0.07516 0.00000 -0.00001 0.00006 0.00005 0.07521 D62 -3.13563 0.00000 -0.00004 0.00009 0.00005 -3.13558 D63 -3.10987 -0.00000 0.00002 -0.00004 -0.00002 -3.10990 D64 0.10802 -0.00000 0.00007 -0.00007 -0.00001 0.10802 D65 0.10176 -0.00000 0.00006 -0.00007 -0.00002 0.10175 D66 -2.96352 -0.00000 0.00010 -0.00010 -0.00000 -2.96353 D67 -0.04344 -0.00000 -0.00000 0.00000 0.00000 -0.04344 D68 3.01817 0.00000 -0.00005 0.00004 -0.00001 3.01816 D69 3.04505 0.00000 -0.00004 0.00006 0.00002 3.04507 D70 -0.04820 0.00000 -0.00005 0.00009 0.00004 -0.04816 D71 0.08342 0.00000 0.00011 0.00004 0.00015 0.08357 D72 -3.11361 0.00000 0.00015 -0.00003 0.00012 -3.11348 D73 -3.07505 0.00000 0.00002 0.00008 0.00009 -3.07495 D74 0.01111 0.00000 0.00005 0.00002 0.00007 0.01118 D75 0.00911 0.00000 -0.00000 -0.00002 -0.00002 0.00909 D76 3.13823 0.00000 0.00003 -0.00000 0.00003 3.13826 D77 -3.12161 -0.00000 -0.00009 -0.00001 -0.00010 -3.12171 D78 0.00751 -0.00000 -0.00006 0.00001 -0.00005 0.00746 D79 -3.05639 -0.00000 -0.00060 -0.00008 -0.00067 -3.05706 D80 0.08451 -0.00000 -0.00058 -0.00008 -0.00066 0.08385 D81 0.09828 -0.00000 -0.00063 -0.00009 -0.00072 0.09756 D82 -3.04400 -0.00000 -0.00062 -0.00009 -0.00071 -3.04471 D83 -3.13850 -0.00000 -0.00001 -0.00000 -0.00002 -3.13852 D84 0.01101 -0.00000 -0.00007 -0.00000 -0.00007 0.01094 D85 0.00378 -0.00000 -0.00003 0.00000 -0.00003 0.00375 D86 -3.12989 -0.00000 -0.00008 -0.00000 -0.00008 -3.12998 D87 3.13882 0.00000 0.00001 0.00000 0.00001 3.13883 D88 -0.00191 0.00000 0.00001 0.00000 0.00001 -0.00190 D89 -0.00345 0.00000 0.00003 -0.00000 0.00002 -0.00343 D90 3.13901 0.00000 0.00003 -0.00000 0.00002 3.13903 D91 -0.00140 0.00000 0.00001 -0.00000 0.00001 -0.00139 D92 -3.14020 -0.00000 -0.00001 -0.00000 -0.00001 -3.14021 D93 3.13242 0.00000 0.00006 0.00000 0.00006 3.13249 D94 -0.00637 0.00000 0.00004 0.00000 0.00005 -0.00633 D95 -0.00134 0.00000 0.00001 -0.00000 0.00001 -0.00134 D96 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D97 3.13747 0.00000 0.00003 0.00000 0.00003 3.13750 D98 -0.00273 0.00000 0.00002 0.00000 0.00002 -0.00271 D99 0.00167 -0.00000 -0.00001 0.00000 -0.00001 0.00166 D100 -3.14072 -0.00000 -0.00001 0.00000 -0.00001 -3.14073 D101 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D102 -0.00053 -0.00000 0.00000 0.00000 0.00000 -0.00052 D103 0.00075 -0.00000 -0.00001 0.00000 -0.00001 0.00075 D104 3.14147 0.00000 -0.00001 0.00000 -0.00000 3.14147 D105 -3.14003 -0.00000 -0.00001 -0.00000 -0.00001 -3.14004 D106 0.00068 -0.00000 -0.00001 0.00000 -0.00001 0.00067 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002756 0.000006 NO RMS Displacement 0.000465 0.000004 NO Predicted change in Energy=-7.043892D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189622 5.343806 7.724265 2 9 0 -0.329715 7.414488 1.481041 3 9 0 2.980984 10.161734 4.814641 4 8 0 2.742719 5.924729 5.047933 5 1 0 1.793233 5.749334 5.016553 6 7 0 5.122980 6.102427 1.592081 7 7 0 4.904977 8.157135 2.514249 8 7 0 4.748940 7.196358 3.449930 9 7 0 1.895449 7.712854 8.753035 10 7 0 -0.120626 9.175168 15.933745 11 6 0 5.127032 7.450310 1.422306 12 6 0 4.876950 5.981212 2.880929 13 6 0 4.435736 7.538048 4.812098 14 6 0 2.942565 7.315856 5.145112 15 6 0 2.031833 8.100252 4.137171 16 6 0 1.214682 7.398769 3.245634 17 6 0 0.449586 8.103036 2.327666 18 6 0 0.413808 9.501138 2.324090 19 6 0 1.259421 10.158179 3.184104 20 6 0 2.073098 9.492367 4.052629 21 6 0 2.592874 7.835035 6.480001 22 6 0 2.219743 7.112477 7.602415 23 6 0 1.740030 5.491676 9.350901 24 6 0 1.635703 6.830661 9.731864 25 6 0 1.261658 7.311202 11.071129 26 6 0 1.079961 6.430820 12.145394 27 6 0 0.724162 6.906115 13.397012 28 6 0 0.545079 8.281398 13.593945 29 6 0 0.727581 9.170643 12.526814 30 6 0 1.082914 8.685239 11.279292 31 6 0 0.177877 8.775313 14.884625 32 1 0 5.304798 7.926392 0.467734 33 1 0 4.782373 5.061921 3.440527 34 1 0 1.208493 6.316336 3.197773 35 1 0 -0.322448 10.008409 1.702800 36 1 0 2.610892 8.911799 6.612086 37 1 0 1.563621 4.610450 9.952192 38 1 0 1.222288 5.363054 12.015379 39 1 0 0.585962 6.220304 14.225774 40 1 0 0.588978 10.235107 12.682579 41 1 0 1.226668 9.364248 10.446262 42 1 0 4.696703 8.584903 4.955253 43 1 0 5.025818 6.915297 5.490030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043623 0.000000 3 F 5.683713 5.442516 0.000000 4 O 2.793947 4.937809 4.250106 0.000000 5 H 2.766456 4.447414 4.573926 0.966060 0.000000 6 N 6.839866 5.609431 5.608120 4.200015 4.789456 7 N 6.514002 5.387118 3.607210 4.009806 4.662829 8 N 5.315260 5.451316 3.712352 2.862792 3.644776 9 N 2.599480 7.610668 4.763019 4.200362 4.222222 10 N 9.349446 14.561057 11.585671 11.716015 11.601047 11 C 7.265013 5.457181 4.844097 4.599730 5.189041 12 C 5.575474 5.578829 4.981033 3.042045 3.758186 13 C 4.282574 5.815560 3.000006 2.350473 3.197518 14 C 3.332857 4.913548 2.865259 1.408764 1.947173 15 C 4.526603 3.619698 2.368451 2.463280 2.521321 16 C 5.023097 2.345037 3.635324 2.784954 2.488274 17 C 6.305898 1.340963 4.102591 4.171730 3.817776 18 C 7.042642 2.370161 3.637255 5.062988 4.819565 19 C 6.682553 3.599113 2.371169 4.857585 4.804242 20 C 5.541212 4.087072 1.361239 3.763915 3.875277 21 C 2.813721 5.805858 2.887487 2.392183 2.670442 22 C 1.773119 6.637934 4.201088 2.865245 2.954108 23 C 1.694091 8.361564 6.627750 4.439421 4.342326 24 C 2.558910 8.501753 6.089739 4.897490 4.840274 25 C 3.991649 9.721776 7.086979 6.355686 6.275341 26 C 4.686079 10.802001 8.442367 7.307178 7.196774 27 C 6.063699 11.973282 9.452481 8.645509 8.527201 28 C 6.766618 12.175354 9.302983 9.133337 9.030000 29 C 6.312425 11.234369 8.095535 8.398237 8.321357 30 C 5.002819 9.980784 6.897421 7.014642 6.953129 31 C 8.191039 13.482046 10.544390 10.557687 10.447238 32 H 8.308508 5.747745 5.412251 5.616861 6.145114 33 H 5.015200 5.958826 5.580438 2.736491 3.448384 34 H 4.732605 2.553271 4.532446 2.435220 1.992830 35 H 8.020414 2.603393 4.540895 6.104229 5.796273 36 H 3.760981 6.100552 2.220386 3.374394 3.635310 37 H 2.427622 9.121828 7.695460 5.212423 5.070533 38 H 4.398837 10.843863 8.830117 7.153495 7.032692 39 H 6.753488 12.833267 10.480478 9.432483 9.299950 40 H 7.146451 11.587680 8.223839 9.028055 8.963278 41 H 4.949798 9.305862 5.952207 6.578043 6.547545 42 H 4.945461 6.221326 2.334493 3.301994 4.058861 43 H 3.937689 6.708422 3.895748 2.527690 3.468899 6 7 8 9 10 6 N 0.000000 7 N 2.262685 0.000000 8 N 2.188195 1.350162 0.000000 9 N 8.018085 6.940972 6.044179 0.000000 10 N 15.576279 14.365790 13.545257 7.600363 0.000000 11 C 1.358539 1.319564 2.078149 8.015712 15.527231 12 C 1.317708 2.206781 1.347861 6.809520 14.337124 13 C 3.591911 2.425606 1.438871 4.691972 12.129783 14 C 4.341733 3.388251 2.480103 3.777720 11.368148 15 C 4.474816 3.300313 2.944825 4.634099 12.039422 16 C 4.437289 3.837749 3.545939 5.558197 12.881257 17 C 5.136549 4.459624 4.534974 6.597585 13.660161 18 C 5.853493 4.691813 5.037152 6.835536 13.624044 19 C 5.823293 4.212239 4.584734 6.115320 12.861734 20 C 5.181483 3.488409 3.577014 5.029119 12.086106 21 C 5.770193 4.601821 3.773309 2.380759 9.926344 22 C 6.750785 5.847326 4.862819 1.337739 8.896239 23 C 8.486263 7.991331 6.839660 2.305479 7.769426 24 C 8.885240 8.033782 7.020590 1.343071 6.858916 25 C 10.306468 9.338606 8.381945 2.436509 5.387960 26 C 11.306028 10.505706 9.468820 3.717087 4.829540 27 C 12.623467 11.725135 10.734408 4.856878 3.506748 28 C 13.028808 11.907301 11.034075 5.057781 2.591650 29 C 12.177925 10.896296 10.122200 4.210756 3.510934 30 C 10.809029 9.576692 8.772424 2.826255 4.832440 31 C 14.432259 13.257217 12.415312 6.455639 1.161740 32 H 2.150364 2.097934 3.120164 8.961890 16.437523 33 H 2.148352 3.233167 2.134720 6.601858 14.037048 34 H 4.236415 4.185659 3.656882 5.769151 13.120383 35 H 6.702361 5.604609 6.056325 7.739151 14.256747 36 H 6.277229 4.756533 4.184879 2.555971 9.717195 37 H 9.207957 8.891941 7.688471 3.342604 7.710533 38 H 11.153798 10.566009 9.442732 4.076468 5.629318 39 H 13.424180 12.631904 11.593182 5.821798 3.485348 40 H 12.674200 11.240139 10.572657 4.848705 3.492434 41 H 10.208685 8.826318 8.127411 2.457923 5.653621 42 H 4.201824 2.486939 2.048605 4.799025 12.003431 43 H 3.982989 3.226768 2.077899 4.591570 11.860190 11 12 13 14 15 11 C 0.000000 12 C 2.085275 0.000000 13 C 3.460676 2.519489 0.000000 14 C 4.318478 3.263379 1.545907 0.000000 15 C 4.168114 3.763398 2.559365 1.568647 0.000000 16 C 4.316673 3.943943 3.584466 2.569137 1.398089 17 C 4.808766 4.940627 4.730857 3.843513 2.403710 18 C 5.218581 5.711356 5.120529 4.373583 2.804951 19 C 5.039335 5.534030 4.427689 3.841526 2.395834 20 C 4.518308 4.643563 3.158831 2.585863 1.395289 21 C 5.670119 4.648331 2.503246 1.474368 2.423625 22 C 6.838143 5.534703 3.588538 2.569470 3.608175 23 C 8.841417 7.206972 5.661732 4.739451 5.837191 24 C 9.034495 7.626438 5.704795 4.793913 5.750598 25 C 10.395203 9.050888 7.021517 6.159801 7.021079 26 C 11.506640 10.022454 8.140296 7.297708 8.235575 27 C 12.770082 11.344122 9.374213 8.554710 9.427652 28 C 13.032029 11.782388 9.633827 8.835327 9.574645 29 C 12.067510 10.974188 8.713932 7.926910 8.557623 30 C 10.725675 9.604112 7.374419 6.554516 7.228592 31 C 14.404298 13.190034 11.005271 10.228961 10.927060 32 H 1.081418 3.128945 4.447424 5.275487 4.920091 33 H 3.145855 1.080366 2.851767 3.372052 4.157192 34 H 4.448947 3.697334 3.809688 2.792521 2.177777 35 H 6.026556 6.681321 6.197640 5.455241 3.887141 36 H 5.949850 5.257841 2.908127 2.192955 2.668168 37 H 9.670659 7.928423 6.575746 5.685836 6.797971 38 H 11.481152 9.857832 8.181938 7.346656 8.379366 39 H 13.640491 12.131580 10.255462 9.445223 10.363621 40 H 12.455632 11.513239 9.166032 8.418718 8.925437 41 H 10.015377 9.055592 6.736240 5.936531 6.484643 42 H 3.735532 3.333844 1.088348 2.173368 2.829430 43 H 4.104005 2.775263 1.093438 2.149270 3.492605 16 17 18 19 20 16 C 0.000000 17 C 1.387094 0.000000 18 C 2.431173 1.398564 0.000000 19 C 2.760459 2.369162 1.373459 0.000000 20 C 2.402347 2.746184 2.396074 1.363713 0.000000 21 C 3.542721 4.680534 4.979541 4.247120 2.984803 22 C 4.480363 5.651340 6.068593 5.451605 4.276255 23 C 6.417732 7.603307 8.198215 7.748331 6.647417 24 C 6.524660 7.605785 7.968663 7.354395 6.287265 25 C 7.826126 8.816723 9.056786 8.385133 7.394272 26 C 8.953256 9.979051 10.311577 9.707221 8.709319 27 C 10.175156 11.137255 11.377173 10.731539 9.789066 28 C 10.407446 11.268096 11.336430 10.601764 9.738480 29 C 9.461347 10.258639 10.212896 9.409798 8.586368 30 C 8.137077 8.992868 9.017152 8.229992 7.338703 31 C 11.765881 12.577878 12.583701 11.831494 11.019898 32 H 4.972340 5.202272 5.463302 5.359535 5.074213 33 H 4.269339 5.409241 6.327515 6.200709 5.229120 34 H 1.083508 2.127281 3.396735 3.842205 3.400807 35 H 3.399019 2.148706 1.088760 2.172327 3.395090 36 H 3.946094 4.866374 4.854010 3.889858 2.679011 37 H 7.271478 8.460060 9.133938 8.756531 7.674471 38 H 9.002922 10.097344 10.568749 10.049180 9.010021 39 H 11.061082 12.046918 12.346804 11.742184 10.789385 40 H 9.873816 10.573049 10.385937 9.522417 8.788077 41 H 7.464066 8.252642 8.163893 7.305500 6.450689 42 H 4.056375 5.017411 5.109374 4.174575 2.919165 43 H 4.449249 5.687985 6.162823 5.478989 4.174442 21 22 23 24 25 21 C 0.000000 22 C 1.386048 0.000000 23 C 3.802729 2.431939 0.000000 24 C 3.535472 2.226000 1.396029 0.000000 25 C 4.808845 3.604080 2.549254 1.471210 0.000000 26 C 6.029710 4.733119 3.021072 2.508754 1.400761 27 C 7.224958 5.988047 4.404956 3.777553 2.421307 28 C 7.416260 6.330032 5.216692 4.267290 2.796313 29 C 6.467388 5.541867 4.964501 3.756586 2.421111 30 C 5.102550 4.157569 3.788052 2.477815 1.401164 31 C 8.795115 7.743696 6.621533 5.697181 4.226222 32 H 6.596229 7.815606 9.876542 10.024321 11.364745 33 H 4.660738 5.300299 6.661312 7.253338 8.699471 34 H 3.872464 4.588827 6.230857 6.568210 7.936140 35 H 6.003691 7.046603 9.118561 8.854282 9.876736 36 H 1.084984 2.090767 4.467298 3.874938 4.925993 37 H 4.849064 3.494579 1.081309 2.232281 2.938922 38 H 6.215272 4.850737 2.717359 2.745764 2.165280 39 H 8.162845 6.879977 5.062327 4.655074 3.405643 40 H 6.946072 6.182093 5.909749 4.625214 3.405656 41 H 4.465001 3.760869 4.057114 2.663970 2.146319 42 H 2.704303 3.912906 6.134467 5.938274 7.129220 43 H 2.783016 3.517828 5.265874 5.430765 6.743465 26 27 28 29 30 26 C 0.000000 27 C 1.385296 0.000000 28 C 2.410194 1.400806 0.000000 29 C 2.788598 2.425973 1.401012 0.000000 30 C 2.415067 2.789037 2.410389 1.384986 0.000000 31 C 3.716691 2.450576 1.429911 2.453108 3.718284 32 H 12.508147 13.754615 13.967046 12.958413 11.631421 33 H 9.558058 10.908792 11.463490 10.764922 9.394716 34 H 8.949276 10.227751 10.601037 9.767770 8.422495 35 H 11.127159 12.143897 12.047179 10.907047 9.769085 36 H 6.254319 7.322414 7.308307 6.212718 4.916184 37 H 2.890988 4.223927 5.270261 5.303112 4.312329 38 H 1.085028 2.130276 3.386327 3.873503 3.405608 39 H 2.148565 1.084565 2.156150 3.407494 3.873580 40 H 3.873272 3.407474 2.156269 1.084693 2.148319 41 H 3.393166 3.873224 3.397799 2.148317 1.084277 42 H 8.331808 9.479594 9.589322 8.568870 7.284436 43 H 7.752315 9.001373 9.360380 8.548553 7.224593 31 32 33 34 35 31 C 0.000000 32 H 15.324906 0.000000 33 H 12.882471 4.161204 0.000000 34 H 11.987128 5.179297 3.795406 0.000000 35 H 13.248825 6.125853 7.317557 4.267332 0.000000 36 H 8.623984 6.780945 5.440191 4.512281 5.823069 37 H 6.602672 10.721325 7.277773 6.975552 10.037314 38 H 4.578960 12.513421 9.289402 8.868997 11.415551 39 H 2.669960 14.644515 11.630704 11.045975 13.114870 40 H 2.673764 13.295547 11.391310 10.281152 11.019874 41 H 4.598465 10.875183 8.957309 7.863249 8.902967 42 H 10.910933 4.576161 3.835771 4.516940 6.147902 43 H 10.734087 5.130653 2.773938 4.492791 7.246682 36 37 38 39 40 36 H 0.000000 37 H 5.545691 0.000000 38 H 6.611912 2.222535 0.000000 39 H 8.325427 4.670220 2.454717 0.000000 40 H 6.533771 6.327852 4.958138 4.301175 0.000000 41 H 4.101426 4.791267 4.297872 4.957781 2.483175 42 H 2.683759 7.112093 8.502779 10.413072 8.905511 43 H 3.328197 6.100002 7.710803 9.823877 9.079618 41 42 43 41 H 0.000000 42 H 6.542148 0.000000 43 H 6.707842 1.783785 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179585 0.0584218 0.0553553 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3678140077 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.000660 -0.000374 0.000218 Rot= 1.000000 0.000007 -0.000002 -0.000024 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36960300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1779. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2618 2483. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1779. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2837 2592. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606684 A.U. after 7 cycles NFock= 7 Conv=0.77D-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 0.000001693 -0.000010092 -0.000004093 2 9 0.000002083 0.000003374 0.000005599 3 9 0.000008499 0.000007717 0.000006833 4 8 -0.000009498 -0.000019641 -0.000003329 5 1 0.000008562 0.000001710 0.000002535 6 7 -0.000005851 -0.000003442 0.000009166 7 7 -0.000004733 0.000004081 -0.000003666 8 7 -0.000004849 0.000000699 0.000008174 9 7 -0.000002329 -0.000002400 -0.000000703 10 7 -0.000000536 -0.000000216 0.000001836 11 6 0.000005009 0.000001888 0.000003178 12 6 0.000004111 -0.000006084 -0.000013325 13 6 0.000005422 0.000000338 -0.000004196 14 6 0.000003634 0.000021705 -0.000012041 15 6 0.000003350 -0.000004255 0.000005788 16 6 -0.000000493 -0.000000939 0.000001348 17 6 -0.000005518 -0.000006694 -0.000006207 18 6 -0.000003136 0.000000402 0.000001267 19 6 0.000006637 0.000008131 0.000002081 20 6 -0.000018151 -0.000009163 -0.000011780 21 6 -0.000004357 0.000002227 0.000013234 22 6 0.000001001 0.000009774 -0.000001225 23 6 0.000000803 -0.000000399 0.000005891 24 6 0.000002771 0.000001299 -0.000007369 25 6 0.000001336 -0.000005859 0.000001504 26 6 -0.000001287 -0.000000342 0.000003613 27 6 0.000002305 -0.000006414 -0.000003101 28 6 -0.000002494 0.000004227 0.000007626 29 6 0.000002087 -0.000000711 -0.000006770 30 6 -0.000000101 0.000008777 0.000005402 31 6 0.000004583 -0.000002203 -0.000006342 32 1 -0.000001516 0.000000526 0.000002105 33 1 -0.000000271 0.000001368 -0.000001638 34 1 0.000002050 0.000000629 -0.000000395 35 1 0.000000678 -0.000000432 -0.000000576 36 1 -0.000000437 -0.000001752 -0.000001747 37 1 0.000001128 0.000002012 -0.000000169 38 1 -0.000000426 0.000001320 0.000000985 39 1 0.000001166 0.000000000 -0.000001075 40 1 0.000000637 -0.000000604 -0.000000190 41 1 -0.000000130 -0.000001105 0.000001409 42 1 -0.000000557 -0.000001026 0.000001073 43 1 -0.000002873 0.000001567 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021705 RMS 0.000005479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017945 RMS 0.000002714 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= -7.87D-09 DEPred=-7.04D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.59D-03 DXMaxT set to 8.48D-02 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00128 0.00328 0.00474 0.00959 0.01204 Eigenvalues --- 0.01299 0.01500 0.01569 0.01722 0.01776 Eigenvalues --- 0.01797 0.01845 0.02008 0.02032 0.02053 Eigenvalues --- 0.02074 0.02076 0.02138 0.02143 0.02148 Eigenvalues --- 0.02179 0.02182 0.02197 0.02209 0.02215 Eigenvalues --- 0.02254 0.02288 0.02315 0.02355 0.02442 Eigenvalues --- 0.02503 0.02518 0.02563 0.03431 0.04662 Eigenvalues --- 0.05517 0.06338 0.06873 0.07586 0.07767 Eigenvalues --- 0.08140 0.08308 0.09490 0.12747 0.13847 Eigenvalues --- 0.15596 0.15856 0.15973 0.15979 0.16000 Eigenvalues --- 0.16002 0.16005 0.16008 0.16083 0.16118 Eigenvalues --- 0.16648 0.17398 0.20539 0.22031 0.22504 Eigenvalues --- 0.22933 0.23375 0.23538 0.23687 0.23924 Eigenvalues --- 0.23971 0.24070 0.24836 0.24913 0.25020 Eigenvalues --- 0.25039 0.25064 0.25661 0.25876 0.25955 Eigenvalues --- 0.27761 0.28417 0.30768 0.33380 0.34317 Eigenvalues --- 0.34524 0.34651 0.34955 0.35206 0.35325 Eigenvalues --- 0.35369 0.35411 0.35475 0.35525 0.35693 Eigenvalues --- 0.35834 0.35867 0.36413 0.36810 0.38740 Eigenvalues --- 0.40206 0.41110 0.41745 0.42442 0.42544 Eigenvalues --- 0.43853 0.44539 0.44995 0.45533 0.46293 Eigenvalues --- 0.46504 0.46733 0.46843 0.47957 0.48786 Eigenvalues --- 0.49396 0.50405 0.51698 0.52392 0.52771 Eigenvalues --- 0.53850 0.54318 0.55646 0.57009 0.60235 Eigenvalues --- 0.64331 0.67416 1.26934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.79837779D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.90792 -0.90792 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039887 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35071 0.00001 -0.00001 0.00002 0.00001 3.35072 R2 3.20137 0.00000 0.00002 0.00000 0.00002 3.20139 R3 2.53405 -0.00001 0.00000 -0.00001 -0.00001 2.53405 R4 2.57237 0.00001 -0.00001 0.00002 0.00002 2.57238 R5 1.82559 -0.00001 0.00002 -0.00001 0.00001 1.82560 R6 2.66218 0.00002 -0.00005 0.00004 -0.00002 2.66216 R7 2.56727 0.00000 -0.00001 0.00000 -0.00001 2.56726 R8 2.49011 -0.00001 0.00000 -0.00001 -0.00001 2.49009 R9 2.55144 0.00000 -0.00001 0.00000 -0.00000 2.55143 R10 2.49361 -0.00000 0.00001 -0.00000 0.00000 2.49362 R11 2.54709 0.00001 0.00000 0.00001 0.00001 2.54710 R12 2.71907 -0.00001 -0.00000 -0.00001 -0.00001 2.71906 R13 2.52796 -0.00000 -0.00000 -0.00000 -0.00001 2.52795 R14 2.53804 -0.00000 0.00000 -0.00001 -0.00000 2.53803 R15 2.19537 0.00000 -0.00000 0.00000 -0.00000 2.19537 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04159 -0.00000 0.00000 -0.00000 0.00000 2.04160 R18 2.92134 -0.00000 0.00000 -0.00001 -0.00001 2.92133 R19 2.05668 -0.00000 -0.00000 0.00000 -0.00000 2.05668 R20 2.06630 -0.00000 0.00000 -0.00000 -0.00000 2.06630 R21 2.96431 -0.00000 0.00007 -0.00003 0.00004 2.96435 R22 2.78615 0.00001 -0.00001 0.00002 0.00001 2.78616 R23 2.64201 -0.00000 0.00000 0.00000 0.00000 2.64201 R24 2.63671 0.00000 -0.00001 0.00000 -0.00001 2.63670 R25 2.62123 0.00000 -0.00000 0.00000 0.00000 2.62123 R26 2.04753 -0.00000 -0.00000 -0.00000 -0.00000 2.04753 R27 2.64290 0.00000 -0.00000 0.00000 0.00000 2.64290 R28 2.59546 0.00000 -0.00001 0.00001 0.00000 2.59546 R29 2.05746 -0.00000 0.00000 -0.00000 0.00000 2.05746 R30 2.57704 -0.00000 0.00000 -0.00000 0.00000 2.57704 R31 2.61925 -0.00000 0.00002 -0.00001 0.00000 2.61926 R32 2.05032 -0.00000 -0.00000 -0.00000 -0.00000 2.05032 R33 2.63811 -0.00000 -0.00001 0.00000 -0.00001 2.63811 R34 2.04338 -0.00000 -0.00000 -0.00000 -0.00000 2.04338 R35 2.78018 0.00000 0.00001 0.00000 0.00001 2.78019 R36 2.64705 0.00000 0.00000 -0.00000 0.00000 2.64706 R37 2.64782 0.00001 -0.00000 0.00001 0.00001 2.64782 R38 2.61783 -0.00000 -0.00000 -0.00000 -0.00001 2.61782 R39 2.05040 -0.00000 0.00000 -0.00000 -0.00000 2.05040 R40 2.64714 0.00000 0.00000 0.00000 0.00001 2.64714 R41 2.04953 -0.00000 0.00000 -0.00000 0.00000 2.04953 R42 2.64753 0.00000 -0.00000 0.00000 0.00000 2.64753 R43 2.70214 -0.00001 0.00000 -0.00001 -0.00001 2.70213 R44 2.61725 -0.00001 0.00000 -0.00001 -0.00001 2.61724 R45 2.04977 -0.00000 0.00000 -0.00000 0.00000 2.04977 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 A1 1.55422 -0.00000 0.00001 -0.00001 -0.00000 1.55422 A2 1.89753 -0.00000 0.00000 -0.00001 -0.00000 1.89753 A3 1.78652 0.00000 0.00000 -0.00000 -0.00000 1.78652 A4 1.78416 -0.00000 -0.00000 -0.00001 -0.00001 1.78415 A5 1.91559 0.00000 0.00000 0.00000 0.00001 1.91560 A6 2.10859 -0.00000 0.00001 -0.00001 -0.00000 2.10859 A7 2.25804 0.00000 -0.00001 0.00001 -0.00000 2.25804 A8 1.95945 -0.00000 0.00001 -0.00000 0.00000 1.95946 A9 2.01256 0.00000 0.00000 0.00001 0.00001 2.01257 A10 2.15027 -0.00000 0.00000 -0.00000 0.00000 2.15028 A11 2.12033 -0.00000 -0.00000 -0.00001 -0.00001 2.12032 A12 1.92592 -0.00000 -0.00000 0.00000 -0.00000 1.92592 A13 2.21586 -0.00000 -0.00001 0.00000 -0.00001 2.21584 A14 2.14141 0.00000 0.00002 -0.00000 0.00002 2.14143 A15 1.96065 -0.00000 0.00001 -0.00001 -0.00001 1.96064 A16 1.87627 0.00000 0.00000 0.00002 0.00002 1.87629 A17 1.91159 0.00000 -0.00001 -0.00000 -0.00001 1.91157 A18 1.91933 0.00000 -0.00001 0.00002 0.00001 1.91933 A19 1.88161 -0.00000 0.00000 -0.00002 -0.00002 1.88159 A20 1.91439 -0.00000 0.00001 0.00000 0.00001 1.91440 A21 1.83806 -0.00000 0.00002 -0.00002 -0.00001 1.83805 A22 1.94669 0.00000 -0.00001 0.00001 -0.00000 1.94669 A23 1.95685 -0.00000 0.00005 -0.00003 0.00002 1.95688 A24 1.92889 0.00000 -0.00002 0.00002 -0.00000 1.92889 A25 1.95359 0.00000 0.00002 0.00000 0.00002 1.95361 A26 1.84209 0.00000 -0.00005 0.00001 -0.00004 1.84205 A27 2.09230 -0.00000 -0.00004 0.00002 -0.00002 2.09228 A28 2.11843 0.00000 0.00001 -0.00000 0.00001 2.11844 A29 2.07060 -0.00000 0.00003 -0.00001 0.00001 2.07061 A30 2.08248 -0.00000 -0.00001 0.00000 -0.00001 2.08247 A31 2.13265 -0.00000 -0.00000 0.00000 -0.00000 2.13265 A32 2.06558 0.00000 0.00001 -0.00000 0.00001 2.06559 A33 2.06880 0.00000 0.00001 -0.00000 0.00001 2.06881 A34 2.09073 -0.00000 -0.00001 -0.00000 -0.00001 2.09072 A35 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A36 2.04978 0.00000 -0.00001 0.00001 0.00001 2.04978 A37 2.07661 -0.00000 0.00001 -0.00001 0.00000 2.07661 A38 2.15409 -0.00000 -0.00000 -0.00000 -0.00001 2.15408 A39 2.13245 -0.00001 0.00002 -0.00003 -0.00001 2.13244 A40 2.06738 -0.00000 0.00002 -0.00002 -0.00000 2.06738 A41 2.11109 -0.00000 0.00001 -0.00001 -0.00001 2.11109 A42 2.10374 0.00001 -0.00003 0.00003 0.00000 2.10374 A43 2.23124 -0.00000 0.00001 -0.00002 -0.00001 2.23122 A44 2.04401 0.00000 -0.00001 0.00000 -0.00000 2.04401 A45 2.00782 0.00000 -0.00000 0.00002 0.00002 2.00784 A46 1.96541 0.00000 -0.00000 0.00000 0.00000 1.96541 A47 2.18980 -0.00000 0.00001 -0.00001 -0.00000 2.18980 A48 2.12683 -0.00000 -0.00000 0.00000 0.00000 2.12683 A49 1.94505 0.00000 -0.00001 0.00000 -0.00000 1.94504 A50 2.10145 0.00000 -0.00001 0.00000 -0.00001 2.10144 A51 2.23664 -0.00000 0.00002 -0.00001 0.00001 2.23665 A52 2.00058 0.00000 0.00000 0.00000 0.00001 2.00058 A53 2.09216 0.00000 -0.00001 0.00000 -0.00001 2.09215 A54 2.19038 -0.00000 0.00001 -0.00001 0.00000 2.19039 A55 2.12448 0.00000 0.00001 0.00000 0.00001 2.12450 A56 2.08057 -0.00000 -0.00000 -0.00000 -0.00000 2.08057 A57 2.07813 -0.00000 -0.00001 -0.00000 -0.00001 2.07812 A58 2.10666 0.00000 0.00001 -0.00000 0.00001 2.10667 A59 2.10551 0.00000 0.00000 0.00000 0.00000 2.10551 A60 2.07099 -0.00000 -0.00001 -0.00000 -0.00001 2.07098 A61 2.09059 0.00000 0.00000 0.00000 0.00000 2.09060 A62 2.10154 -0.00000 0.00000 -0.00000 -0.00000 2.10154 A63 2.09105 0.00000 -0.00000 0.00000 -0.00000 2.09104 A64 2.09372 -0.00000 -0.00001 -0.00000 -0.00001 2.09371 A65 2.09307 -0.00000 0.00000 -0.00000 0.00000 2.09307 A66 2.09640 0.00000 0.00000 0.00000 0.00001 2.09640 A67 2.09100 0.00000 0.00001 0.00000 0.00001 2.09100 A68 2.09077 0.00000 -0.00000 0.00000 -0.00000 2.09076 A69 2.10142 -0.00000 -0.00000 -0.00000 -0.00000 2.10142 A70 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A71 2.07494 0.00000 -0.00000 -0.00000 -0.00000 2.07493 A72 2.10199 -0.00000 0.00000 0.00000 0.00000 2.10199 A73 3.14029 -0.00000 0.00001 -0.00001 0.00000 3.14029 A74 3.14141 -0.00000 -0.00001 -0.00000 -0.00002 3.14139 D1 -0.00412 -0.00000 0.00001 -0.00002 -0.00001 -0.00413 D2 3.08645 -0.00000 -0.00001 -0.00003 -0.00004 3.08641 D3 -0.00265 0.00000 0.00000 0.00001 0.00002 -0.00263 D4 3.12910 0.00000 0.00007 0.00001 0.00008 3.12918 D5 -2.88538 -0.00000 -0.00021 -0.00002 -0.00023 -2.88561 D6 -0.79245 -0.00000 -0.00024 0.00000 -0.00023 -0.79269 D7 1.26921 -0.00000 -0.00028 0.00001 -0.00027 1.26894 D8 0.00298 -0.00000 0.00002 -0.00001 0.00001 0.00299 D9 3.13750 0.00000 -0.00001 0.00002 0.00001 3.13751 D10 -0.00592 0.00000 0.00000 -0.00002 -0.00002 -0.00593 D11 3.13454 0.00000 -0.00001 0.00000 -0.00001 3.13453 D12 -0.00481 -0.00000 0.00003 -0.00004 -0.00001 -0.00482 D13 -3.10343 -0.00000 0.00003 -0.00005 -0.00001 -3.10344 D14 0.00111 0.00000 -0.00003 0.00003 0.00000 0.00112 D15 -3.13354 -0.00000 -0.00000 0.00001 0.00001 -3.13353 D16 0.00714 0.00000 -0.00002 0.00004 0.00002 0.00716 D17 -3.13337 0.00000 -0.00001 0.00002 0.00001 -3.13337 D18 3.10098 0.00000 -0.00003 0.00005 0.00002 3.10100 D19 -0.03953 0.00000 -0.00002 0.00003 0.00001 -0.03953 D20 1.78455 0.00000 -0.00009 0.00005 -0.00005 1.78450 D21 -0.32926 0.00000 -0.00009 0.00002 -0.00007 -0.32932 D22 -2.40825 -0.00000 -0.00009 0.00001 -0.00008 -2.40833 D23 -1.30471 0.00000 -0.00008 0.00004 -0.00005 -1.30476 D24 2.86467 0.00000 -0.00008 0.00001 -0.00007 2.86460 D25 0.78567 -0.00000 -0.00008 0.00000 -0.00008 0.78559 D26 0.01001 0.00000 -0.00002 0.00002 -0.00001 0.01000 D27 -3.08266 0.00000 -0.00000 0.00003 0.00002 -3.08263 D28 -0.01234 -0.00000 0.00003 -0.00001 0.00002 -0.01232 D29 3.14092 -0.00000 -0.00001 -0.00001 -0.00002 3.14090 D30 1.14402 0.00000 0.00008 -0.00021 -0.00013 1.14388 D31 -0.96064 -0.00000 0.00010 -0.00022 -0.00013 -0.96077 D32 -3.00847 -0.00000 0.00016 -0.00026 -0.00009 -3.00856 D33 -3.05026 0.00000 0.00008 -0.00018 -0.00010 -3.05037 D34 1.12827 0.00000 0.00010 -0.00020 -0.00010 1.12817 D35 -0.91956 -0.00000 0.00016 -0.00023 -0.00007 -0.91962 D36 -0.96373 0.00000 0.00008 -0.00018 -0.00010 -0.96383 D37 -3.06838 0.00000 0.00010 -0.00020 -0.00010 -3.06848 D38 1.16698 -0.00000 0.00017 -0.00023 -0.00006 1.16692 D39 -0.05638 0.00000 0.00006 -0.00003 0.00003 -0.05636 D40 -3.13173 0.00000 0.00006 0.00001 0.00007 -3.13166 D41 1.98211 -0.00000 0.00006 -0.00004 0.00002 1.98213 D42 -1.09323 -0.00000 0.00006 0.00000 0.00006 -1.09317 D43 -2.18571 0.00000 0.00004 -0.00002 0.00002 -2.18569 D44 1.02213 0.00000 0.00004 0.00002 0.00006 1.02219 D45 0.09782 0.00000 -0.00005 0.00005 0.00000 0.09782 D46 -3.02654 -0.00000 0.00000 0.00003 0.00003 -3.02651 D47 -1.96337 0.00000 -0.00012 0.00010 -0.00002 -1.96339 D48 1.19546 0.00000 -0.00007 0.00007 0.00001 1.19546 D49 2.22059 0.00000 -0.00007 0.00006 -0.00001 2.22058 D50 -0.90377 0.00000 -0.00002 0.00004 0.00002 -0.90375 D51 -3.10219 0.00000 0.00003 0.00002 0.00005 -3.10214 D52 -0.03740 -0.00000 -0.00001 0.00000 -0.00001 -0.03741 D53 -0.02503 -0.00000 0.00003 -0.00002 0.00001 -0.02502 D54 3.03975 -0.00000 -0.00001 -0.00003 -0.00005 3.03970 D55 0.06424 0.00000 -0.00004 -0.00001 -0.00004 0.06419 D56 -3.12453 -0.00000 -0.00005 -0.00005 -0.00010 -3.12463 D57 -3.01191 0.00000 -0.00004 0.00003 -0.00000 -3.01191 D58 0.08251 -0.00000 -0.00005 -0.00001 -0.00006 0.08245 D59 -3.14024 0.00000 0.00000 0.00003 0.00003 -3.14021 D60 -0.06784 0.00000 -0.00000 0.00003 0.00003 -0.06782 D61 0.07521 0.00000 0.00005 0.00004 0.00008 0.07529 D62 -3.13558 0.00000 0.00004 0.00004 0.00008 -3.13550 D63 -3.10990 -0.00000 -0.00002 0.00000 -0.00002 -3.10991 D64 0.10802 -0.00000 -0.00001 -0.00004 -0.00004 0.10797 D65 0.10175 -0.00000 -0.00002 -0.00000 -0.00002 0.10173 D66 -2.96353 -0.00000 -0.00000 -0.00004 -0.00004 -2.96357 D67 -0.04344 -0.00000 0.00000 -0.00003 -0.00003 -0.04347 D68 3.01816 0.00000 -0.00001 0.00001 -0.00000 3.01815 D69 3.04507 0.00000 0.00002 -0.00001 0.00001 3.04509 D70 -0.04816 0.00000 0.00003 0.00004 0.00007 -0.04809 D71 0.08357 0.00000 0.00013 -0.00002 0.00011 0.08369 D72 -3.11348 -0.00000 0.00011 -0.00003 0.00008 -3.11340 D73 -3.07495 0.00000 0.00009 0.00000 0.00009 -3.07486 D74 0.01118 0.00000 0.00006 -0.00001 0.00005 0.01123 D75 0.00909 0.00000 -0.00002 -0.00001 -0.00003 0.00907 D76 3.13826 0.00000 0.00002 -0.00001 0.00002 3.13827 D77 -3.12171 -0.00000 -0.00009 -0.00000 -0.00009 -3.12180 D78 0.00746 -0.00000 -0.00005 -0.00000 -0.00005 0.00741 D79 -3.05706 -0.00000 -0.00061 -0.00011 -0.00072 -3.05778 D80 0.08385 -0.00000 -0.00060 -0.00011 -0.00071 0.08314 D81 0.09756 -0.00000 -0.00065 -0.00011 -0.00077 0.09679 D82 -3.04471 -0.00000 -0.00065 -0.00011 -0.00075 -3.04547 D83 -3.13852 -0.00000 -0.00001 0.00000 -0.00001 -3.13854 D84 0.01094 -0.00000 -0.00006 -0.00001 -0.00007 0.01086 D85 0.00375 -0.00000 -0.00002 -0.00001 -0.00003 0.00372 D86 -3.12998 -0.00000 -0.00007 -0.00001 -0.00009 -3.13006 D87 3.13883 0.00000 0.00001 0.00000 0.00001 3.13884 D88 -0.00190 0.00000 0.00001 -0.00000 0.00001 -0.00189 D89 -0.00343 0.00000 0.00002 0.00001 0.00003 -0.00340 D90 3.13903 0.00000 0.00002 0.00000 0.00003 3.13905 D91 -0.00139 0.00000 0.00001 0.00000 0.00001 -0.00138 D92 -3.14021 -0.00000 -0.00001 -0.00000 -0.00001 -3.14022 D93 3.13249 0.00000 0.00006 0.00001 0.00007 3.13256 D94 -0.00633 0.00000 0.00004 0.00001 0.00005 -0.00628 D95 -0.00134 0.00000 0.00001 0.00000 0.00001 -0.00133 D96 -3.14155 0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D97 3.13750 0.00000 0.00003 0.00001 0.00003 3.13753 D98 -0.00271 0.00000 0.00002 0.00000 0.00002 -0.00269 D99 0.00166 -0.00000 -0.00001 -0.00000 -0.00001 0.00165 D100 -3.14073 -0.00000 -0.00001 -0.00000 -0.00001 -3.14074 D101 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D102 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D103 0.00075 -0.00000 -0.00000 -0.00000 -0.00001 0.00074 D104 3.14147 -0.00000 -0.00000 -0.00000 -0.00001 3.14146 D105 -3.14004 -0.00000 -0.00001 -0.00000 -0.00001 -3.14006 D106 0.00067 -0.00000 -0.00001 -0.00000 -0.00001 0.00066 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002398 0.000006 NO RMS Displacement 0.000399 0.000004 NO Predicted change in Energy=-4.997176D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190033 5.343831 7.724313 2 9 0 -0.329863 7.414296 1.481196 3 9 0 2.980811 10.161834 4.814591 4 8 0 2.742889 5.924804 5.047911 5 1 0 1.793408 5.749309 5.016782 6 7 0 5.123088 6.102357 1.592169 7 7 0 4.904780 8.157148 2.514093 8 7 0 4.748937 7.196459 3.449891 9 7 0 1.895426 7.712858 8.753014 10 7 0 -0.120787 9.175142 15.933679 11 6 0 5.126911 7.450219 1.422233 12 6 0 4.877113 5.981257 2.881031 13 6 0 4.435743 7.538264 4.812025 14 6 0 2.942611 7.315939 5.145105 15 6 0 2.031753 8.100280 4.137204 16 6 0 1.214614 7.398709 3.245723 17 6 0 0.449455 8.102905 2.327752 18 6 0 0.413629 9.501005 2.324103 19 6 0 1.259240 10.158129 3.184057 20 6 0 2.072934 9.492389 4.052622 21 6 0 2.592896 7.835103 6.479998 22 6 0 2.219843 7.112509 7.602418 23 6 0 1.740402 5.491670 9.350952 24 6 0 1.635815 6.830647 9.731862 25 6 0 1.261690 7.311174 11.071113 26 6 0 1.079289 6.430735 12.145212 27 6 0 0.723447 6.906028 13.396814 28 6 0 0.545014 8.281375 13.593910 29 6 0 0.728198 9.170674 12.526940 30 6 0 1.083570 8.685273 11.279432 31 6 0 0.177768 8.775288 14.884574 32 1 0 5.304568 7.926218 0.467599 33 1 0 4.782702 5.062010 3.440729 34 1 0 1.208526 6.316276 3.197876 35 1 0 -0.322643 10.008220 1.702786 36 1 0 2.610803 8.911869 6.612062 37 1 0 1.564217 4.610427 9.952281 38 1 0 1.221040 5.362908 12.015071 39 1 0 0.584693 6.220166 14.225441 40 1 0 0.590092 10.235187 12.682823 41 1 0 1.227842 9.364326 10.446529 42 1 0 4.696607 8.585157 4.955084 43 1 0 5.025897 6.915624 5.489996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043664 0.000000 3 F 5.683746 5.442522 0.000000 4 O 2.793976 4.937798 4.250114 0.000000 5 H 2.766305 4.447564 4.573968 0.966065 0.000000 6 N 6.839690 5.609650 5.608271 4.199884 4.789508 7 N 6.513908 5.387039 3.607313 4.009660 4.662808 8 N 5.315157 5.451370 3.712428 2.862692 3.644797 9 N 2.599482 7.610545 4.763059 4.200371 4.222009 10 N 9.349467 14.560857 11.585664 11.716027 11.600824 11 C 7.264870 5.457211 4.844244 4.599565 5.189039 12 C 5.575310 5.579045 4.981148 3.041951 3.758254 13 C 4.282542 5.815565 2.999992 2.350457 3.197533 14 C 3.332851 4.913552 2.865278 1.408756 1.947168 15 C 4.526634 3.619693 2.368453 2.463290 2.521415 16 C 5.023119 2.345040 3.635335 2.784941 2.488407 17 C 6.305947 1.340960 4.102600 4.171718 3.817919 18 C 7.042725 2.370154 3.637258 5.062983 4.819703 19 C 6.682646 3.599111 2.371173 4.857592 4.804363 20 C 5.541259 4.087069 1.361247 3.763921 3.875356 21 C 2.813726 5.805827 2.887514 2.392199 2.670341 22 C 1.773124 6.637878 4.201123 2.865262 2.953925 23 C 1.694102 8.361552 6.627792 4.439453 4.342144 24 C 2.558912 8.501648 6.089777 4.897505 4.840052 25 C 3.991658 9.721635 7.087010 6.355701 6.275115 26 C 4.686093 10.801590 8.442447 7.307203 7.196445 27 C 6.063712 11.972876 9.452541 8.645527 8.526884 28 C 6.766640 12.175182 9.302993 9.133355 9.029782 29 C 6.312441 11.234447 8.095492 8.398245 8.321230 30 C 5.002836 9.980911 6.897386 7.014655 6.953023 31 C 8.191060 13.481859 10.544389 10.557701 10.447017 32 H 8.308365 5.747718 5.412408 5.616682 6.145099 33 H 5.015022 5.959139 5.580548 2.736473 3.448507 34 H 4.732614 2.553288 4.532447 2.435190 1.992977 35 H 8.020527 2.603382 4.540896 6.104231 5.796427 36 H 3.760990 6.100494 2.220410 3.374400 3.635222 37 H 2.427627 9.121869 7.695500 5.212456 5.070378 38 H 4.398855 10.843248 8.830255 7.153536 7.032280 39 H 6.753499 12.832698 10.480565 9.432502 9.299575 40 H 7.146468 11.587933 8.223747 9.028058 8.963217 41 H 4.949813 9.306248 5.952113 6.578051 6.547546 42 H 4.945476 6.221271 2.334438 3.301986 4.058867 43 H 3.937617 6.708451 3.895694 2.527704 3.468891 6 7 8 9 10 6 N 0.000000 7 N 2.262690 0.000000 8 N 2.188191 1.350160 0.000000 9 N 8.018056 6.941019 6.044196 0.000000 10 N 15.576237 14.365860 13.545271 7.600351 0.000000 11 C 1.358537 1.319565 2.078138 8.015724 15.527259 12 C 1.317701 2.206788 1.347867 6.809485 14.337068 13 C 3.591900 2.425595 1.438864 4.692023 12.129819 14 C 4.341730 3.388210 2.480089 3.777717 11.368129 15 C 4.474958 3.300304 2.944891 4.634047 12.039335 16 C 4.437447 3.837686 3.545988 5.558097 12.881119 17 C 5.136742 4.459550 4.535019 6.597497 13.660019 18 C 5.853677 4.691746 5.037185 6.835503 13.623963 19 C 5.823462 4.212213 4.584773 6.115339 12.861710 20 C 5.181658 3.488451 3.577090 5.029108 12.086049 21 C 5.770196 4.601840 3.773318 2.380758 9.926322 22 C 6.750728 5.847325 4.862802 1.337736 8.896231 23 C 8.486119 7.991290 6.839598 2.305480 7.769446 24 C 8.885161 8.033799 7.020577 1.343070 6.858925 25 C 10.306407 9.338650 8.381949 2.436504 5.387965 26 C 11.306055 10.505872 9.468963 3.717113 4.829538 27 C 12.623485 11.725292 10.734533 4.856891 3.506750 28 C 13.028763 11.907365 11.034089 5.057776 2.591647 29 C 12.177801 10.896246 10.122088 4.210720 3.510936 30 C 10.808896 9.576624 8.772297 2.826214 4.832439 31 C 14.432214 13.257283 12.415324 6.455628 1.161740 32 H 2.150362 2.097926 3.120151 8.961912 16.437576 33 H 2.148339 3.233178 2.134736 6.601797 14.036946 34 H 4.236491 4.185530 3.656877 5.769041 13.120247 35 H 6.702536 5.604519 6.056345 7.739137 14.256685 36 H 6.277281 4.756605 4.184922 2.555987 9.717173 37 H 9.207763 8.891864 7.688373 3.342606 7.710576 38 H 11.153908 10.566282 9.443002 4.076528 5.629309 39 H 13.424249 12.632131 11.593384 5.821821 3.485350 40 H 12.674027 11.240012 10.572460 4.848654 3.492436 41 H 10.208480 8.826137 8.127158 2.457846 5.653619 42 H 4.201830 2.486959 2.048616 4.799145 12.003538 43 H 3.982952 3.226771 2.077884 4.591592 11.860198 11 12 13 14 15 11 C 0.000000 12 C 2.085267 0.000000 13 C 3.460659 2.519487 0.000000 14 C 4.318447 3.263389 1.545902 0.000000 15 C 4.168172 3.763549 2.559378 1.568668 0.000000 16 C 4.316693 3.944118 3.584473 2.569139 1.398090 17 C 4.808801 4.940817 4.730849 3.843517 2.403703 18 C 5.218632 5.711522 5.120499 4.373593 2.804940 19 C 5.039413 5.534175 4.427657 3.841548 2.395831 20 C 4.518427 4.643715 3.158823 2.585883 1.395284 21 C 5.670129 4.648328 2.503264 1.474371 2.423611 22 C 6.838113 5.534646 3.588561 2.569467 3.608154 23 C 8.841321 7.206839 5.661737 4.739453 5.837200 24 C 9.034465 7.626359 5.704832 4.793908 5.750559 25 C 10.395199 9.050823 7.021564 6.159796 7.021025 26 C 11.506732 10.022502 8.140518 7.297743 8.235458 27 C 12.770170 11.344154 9.374404 8.554730 9.427528 28 C 13.032050 11.782334 9.633871 8.835317 9.574574 29 C 12.067442 10.974034 8.713814 7.926862 8.557609 30 C 10.725593 9.603947 7.374282 6.554469 7.228602 31 C 14.404321 13.189977 11.005309 10.228945 10.926979 32 H 1.081417 3.128937 4.447404 5.275447 4.920123 33 H 3.145846 1.080366 2.851783 3.372096 4.157389 34 H 4.448874 3.697453 3.809680 2.792504 2.177776 35 H 6.026585 6.681479 6.197604 5.455256 3.887133 36 H 5.949920 5.257874 2.908149 2.192955 2.668126 37 H 9.670519 7.928243 6.575722 5.685834 6.797999 38 H 11.481330 9.857987 8.182320 7.346739 8.379216 39 H 13.640635 12.131677 10.255747 9.445263 10.363462 40 H 12.455508 11.513019 9.165800 8.418643 8.925460 41 H 10.015212 9.055335 6.735930 5.936447 6.484725 42 H 3.735544 3.333852 1.088348 2.173367 2.829396 43 H 4.103985 2.775225 1.093438 2.149252 3.492615 16 17 18 19 20 16 C 0.000000 17 C 1.387095 0.000000 18 C 2.431175 1.398564 0.000000 19 C 2.760470 2.369168 1.373459 0.000000 20 C 2.402352 2.746184 2.396069 1.363713 0.000000 21 C 3.542688 4.680514 4.979549 4.247154 2.984814 22 C 4.480310 5.651306 6.068602 5.451648 4.276267 23 C 6.417715 7.603317 8.198275 7.748416 6.647453 24 C 6.524576 7.605717 7.968654 7.354433 6.287266 25 C 7.826021 8.816628 9.056752 8.385154 7.394257 26 C 8.952999 9.978746 10.311346 9.707118 8.709252 27 C 10.174902 11.136953 11.376943 10.731432 9.788989 28 C 10.407325 11.267976 11.336371 10.601762 9.738443 29 C 9.461365 10.258716 10.213029 9.409916 8.586377 30 C 8.137130 8.992988 9.017325 8.230143 7.338737 31 C 11.765750 12.577746 12.583630 11.831480 11.019849 32 H 4.972319 5.202260 5.463318 5.359594 5.074321 33 H 4.269594 5.409509 6.327743 6.200894 5.229294 34 H 1.083507 2.127287 3.396740 3.842212 3.400807 35 H 3.399024 2.148708 1.088760 2.172324 3.395085 36 H 3.946040 4.866329 4.853993 3.889872 2.679000 37 H 7.271496 8.460115 9.134041 8.756647 7.674524 38 H 9.002555 10.096885 10.568379 10.049000 9.009935 39 H 11.060740 12.046493 12.346458 11.742006 10.789279 40 H 9.873930 10.573264 10.386205 9.522618 8.788114 41 H 7.464276 8.252976 8.164277 7.305792 6.450785 42 H 4.056334 5.017344 5.109279 4.174478 2.919104 43 H 4.449270 5.687992 6.162799 5.478951 4.174417 21 22 23 24 25 21 C 0.000000 22 C 1.386050 0.000000 23 C 3.802736 2.431945 0.000000 24 C 3.535470 2.225998 1.396026 0.000000 25 C 4.808840 3.604077 2.549258 1.471214 0.000000 26 C 6.029752 4.733145 3.021060 2.508767 1.400761 27 C 7.224982 5.988060 4.404953 3.777562 2.421308 28 C 7.416247 6.330030 5.216713 4.267303 2.796322 29 C 6.467329 5.541837 4.964527 3.756589 2.421112 30 C 5.102491 4.157540 3.788082 2.477819 1.401168 31 C 8.795094 7.743688 6.621552 5.697190 4.226228 32 H 6.596242 7.815580 9.876450 10.024300 11.364755 33 H 4.660735 5.300231 6.661151 7.253228 8.699369 34 H 3.872421 4.588762 6.230827 6.568114 7.936026 35 H 6.003713 7.046633 9.118652 8.854298 9.876726 36 H 1.084982 2.090777 4.467312 3.874950 4.925999 37 H 4.849068 3.494584 1.081308 2.232282 2.938935 38 H 6.215366 4.850796 2.717324 2.745786 2.165283 39 H 8.162890 6.880002 5.062313 4.655083 3.405643 40 H 6.945982 6.182049 5.909783 4.625214 3.405658 41 H 4.464892 3.760813 4.057151 2.663967 2.146319 42 H 2.704356 3.912982 6.134531 5.938380 7.129341 43 H 2.782992 3.517816 5.265843 5.430774 6.743485 26 27 28 29 30 26 C 0.000000 27 C 1.385292 0.000000 28 C 2.410196 1.400808 0.000000 29 C 2.788593 2.425969 1.401012 0.000000 30 C 2.415064 2.789033 2.410391 1.384983 0.000000 31 C 3.716689 2.450577 1.429907 2.453109 3.718283 32 H 12.508241 13.754710 13.967087 12.958376 11.631368 33 H 9.558070 10.908785 11.463393 10.764727 9.394513 34 H 8.949002 10.227485 10.600914 9.767790 8.422547 35 H 11.126908 12.143648 12.047142 10.907248 9.769328 36 H 6.254384 7.322457 7.308297 6.212645 4.916109 37 H 2.890955 4.223918 5.270302 5.303173 4.312391 38 H 1.085027 2.130266 3.386324 3.873498 3.405609 39 H 2.148561 1.084565 2.156151 3.407492 3.873577 40 H 3.873267 3.407472 2.156268 1.084694 2.148316 41 H 3.393163 3.873219 3.397800 2.148314 1.084277 42 H 8.332135 9.479888 9.589438 8.568786 7.284328 43 H 7.752596 9.001608 9.360396 8.548336 7.224346 31 32 33 34 35 31 C 0.000000 32 H 15.324952 0.000000 33 H 12.882370 4.161194 0.000000 34 H 11.986998 5.179178 3.795641 0.000000 35 H 13.248776 6.125841 7.317786 4.267344 0.000000 36 H 8.623965 6.781025 5.440213 4.512222 5.823065 37 H 6.602713 10.721189 7.277560 6.975559 10.037459 38 H 4.578952 12.513587 9.289528 8.868596 11.415126 39 H 2.669962 14.644659 11.630762 11.045614 13.114476 40 H 2.673765 13.295463 11.391051 10.281272 11.020246 41 H 4.598464 10.875058 8.957018 7.863456 8.903462 42 H 10.911042 4.576171 3.835785 4.516892 6.147798 43 H 10.734096 5.130636 2.773900 4.492811 7.246654 36 37 38 39 40 36 H 0.000000 37 H 5.545702 0.000000 38 H 6.612040 2.222409 0.000000 39 H 8.325498 4.670184 2.454702 0.000000 40 H 6.533650 6.327930 4.958134 4.301173 0.000000 41 H 4.101272 4.791344 4.297874 4.957778 2.483171 42 H 2.683821 7.112125 8.503286 10.413479 8.905281 43 H 3.328169 6.099930 7.711321 9.824254 9.079242 41 42 43 41 H 0.000000 42 H 6.541819 0.000000 43 H 6.707353 1.783790 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179495 0.0584223 0.0553556 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3666222742 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.000525 -0.000276 0.000141 Rot= 1.000000 0.000004 -0.000002 -0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36918192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 941 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2835 2590. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606684 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000525 -0.000008010 0.000000997 2 9 0.000001987 0.000001563 0.000003404 3 9 0.000004717 0.000005054 0.000005094 4 8 -0.000015689 -0.000021144 -0.000000142 5 1 0.000012565 0.000002198 0.000000210 6 7 -0.000007156 -0.000002960 0.000003732 7 7 -0.000002881 -0.000000954 -0.000005898 8 7 -0.000006292 -0.000002308 0.000008473 9 7 -0.000000214 -0.000002277 -0.000003015 10 7 -0.000000066 -0.000000013 0.000002589 11 6 0.000006549 0.000008069 -0.000001811 12 6 0.000005453 -0.000003301 -0.000006692 13 6 0.000004309 -0.000003270 0.000000811 14 6 -0.000001426 0.000031465 -0.000012415 15 6 0.000006922 -0.000013866 0.000007110 16 6 -0.000000234 0.000002290 -0.000001238 17 6 -0.000004669 -0.000005889 -0.000004294 18 6 -0.000002951 0.000002073 0.000000282 19 6 0.000004941 0.000005534 0.000004186 20 6 -0.000011898 -0.000003099 -0.000011015 21 6 -0.000003107 -0.000002980 0.000008153 22 6 0.000001955 0.000010060 -0.000000411 23 6 0.000001446 -0.000000713 -0.000000449 24 6 0.000000931 0.000001049 -0.000000866 25 6 0.000000821 -0.000003136 0.000001322 26 6 0.000000109 -0.000002298 0.000000354 27 6 0.000001073 -0.000003612 0.000001084 28 6 -0.000000848 0.000001173 0.000004252 29 6 0.000001057 0.000001981 -0.000003585 30 6 0.000000605 0.000004875 0.000003052 31 6 0.000003131 -0.000001742 -0.000005851 32 1 -0.000001322 0.000000097 0.000000893 33 1 -0.000000311 0.000002882 -0.000000161 34 1 0.000000462 0.000000524 0.000002068 35 1 0.000000075 -0.000000956 0.000000245 36 1 -0.000001218 -0.000000723 -0.000001164 37 1 0.000001060 0.000001343 -0.000000371 38 1 -0.000000365 0.000001709 0.000001201 39 1 0.000001238 0.000000128 -0.000001442 40 1 0.000000765 -0.000001271 -0.000000386 41 1 -0.000000209 -0.000000759 0.000001362 42 1 -0.000000327 -0.000001348 0.000000574 43 1 -0.000001514 0.000002557 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031465 RMS 0.000005404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019197 RMS 0.000002358 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= -6.89D-09 DEPred=-5.00D-09 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.62D-03 DXMaxT set to 8.48D-02 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00092 0.00344 0.00426 0.00957 0.01198 Eigenvalues --- 0.01347 0.01491 0.01581 0.01698 0.01762 Eigenvalues --- 0.01796 0.01837 0.02009 0.02032 0.02045 Eigenvalues --- 0.02073 0.02075 0.02137 0.02143 0.02178 Eigenvalues --- 0.02182 0.02185 0.02208 0.02213 0.02217 Eigenvalues --- 0.02279 0.02299 0.02331 0.02362 0.02456 Eigenvalues --- 0.02506 0.02519 0.02599 0.03486 0.04746 Eigenvalues --- 0.05538 0.06365 0.06830 0.07563 0.07810 Eigenvalues --- 0.08125 0.08280 0.09465 0.12760 0.13458 Eigenvalues --- 0.15596 0.15841 0.15975 0.15980 0.16000 Eigenvalues --- 0.16002 0.16008 0.16012 0.16080 0.16188 Eigenvalues --- 0.16636 0.17466 0.20608 0.22021 0.22429 Eigenvalues --- 0.22901 0.23341 0.23554 0.23772 0.23849 Eigenvalues --- 0.23982 0.24251 0.24735 0.24994 0.25019 Eigenvalues --- 0.25037 0.25159 0.25593 0.25875 0.26245 Eigenvalues --- 0.27525 0.28374 0.31280 0.33368 0.34338 Eigenvalues --- 0.34655 0.34797 0.34975 0.35211 0.35324 Eigenvalues --- 0.35371 0.35436 0.35480 0.35525 0.35694 Eigenvalues --- 0.35829 0.35890 0.36455 0.36922 0.38802 Eigenvalues --- 0.40057 0.41100 0.41749 0.42432 0.42472 Eigenvalues --- 0.43854 0.44401 0.45298 0.45582 0.45886 Eigenvalues --- 0.46535 0.46708 0.47189 0.47478 0.48860 Eigenvalues --- 0.49175 0.50355 0.51771 0.52392 0.52486 Eigenvalues --- 0.53865 0.54372 0.55801 0.57108 0.59369 Eigenvalues --- 0.62052 0.69218 1.26973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.28254984D-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: 2.19530 -1.19530 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00055871 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35072 0.00001 0.00001 0.00001 0.00002 3.35074 R2 3.20139 -0.00000 0.00002 -0.00001 0.00002 3.20140 R3 2.53405 -0.00000 -0.00001 -0.00000 -0.00001 2.53404 R4 2.57238 0.00001 0.00002 0.00001 0.00002 2.57241 R5 1.82560 -0.00001 0.00001 -0.00001 -0.00000 1.82559 R6 2.66216 0.00002 -0.00002 0.00003 0.00001 2.66218 R7 2.56726 0.00000 -0.00001 0.00000 -0.00000 2.56726 R8 2.49009 -0.00000 -0.00002 0.00000 -0.00001 2.49008 R9 2.55143 0.00000 -0.00001 0.00001 0.00000 2.55143 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.54710 0.00000 0.00001 -0.00000 0.00001 2.54711 R12 2.71906 -0.00000 -0.00002 0.00001 -0.00001 2.71905 R13 2.52795 -0.00000 -0.00001 -0.00000 -0.00001 2.52794 R14 2.53803 -0.00000 -0.00000 0.00000 -0.00000 2.53803 R15 2.19537 0.00000 -0.00000 0.00000 0.00000 2.19537 R16 2.04358 -0.00000 -0.00000 -0.00000 -0.00000 2.04358 R17 2.04160 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R18 2.92133 -0.00000 -0.00001 0.00000 -0.00001 2.92132 R19 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R20 2.06630 -0.00000 -0.00000 -0.00000 -0.00000 2.06630 R21 2.96435 -0.00001 0.00005 -0.00004 0.00001 2.96436 R22 2.78616 0.00000 0.00001 0.00001 0.00001 2.78617 R23 2.64201 -0.00000 0.00000 -0.00000 0.00000 2.64201 R24 2.63670 0.00000 -0.00001 0.00001 0.00000 2.63671 R25 2.62123 0.00000 0.00000 -0.00000 0.00000 2.62123 R26 2.04753 -0.00000 -0.00000 0.00000 -0.00000 2.04753 R27 2.64290 0.00000 0.00000 0.00001 0.00001 2.64291 R28 2.59546 0.00000 0.00000 0.00000 0.00000 2.59546 R29 2.05746 -0.00000 0.00000 -0.00000 -0.00000 2.05746 R30 2.57704 -0.00000 0.00000 -0.00000 -0.00000 2.57704 R31 2.61926 -0.00000 0.00000 -0.00000 0.00000 2.61926 R32 2.05032 -0.00000 -0.00000 0.00000 -0.00000 2.05031 R33 2.63811 0.00000 -0.00001 0.00000 -0.00000 2.63810 R34 2.04338 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R35 2.78019 0.00000 0.00001 0.00000 0.00001 2.78020 R36 2.64706 0.00000 0.00000 0.00000 0.00000 2.64706 R37 2.64782 0.00000 0.00001 0.00000 0.00001 2.64784 R38 2.61782 -0.00000 -0.00001 -0.00000 -0.00001 2.61781 R39 2.05040 -0.00000 -0.00000 -0.00000 -0.00000 2.05040 R40 2.64714 0.00000 0.00001 0.00000 0.00001 2.64715 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.64753 0.00000 0.00000 0.00000 0.00000 2.64753 R43 2.70213 -0.00000 -0.00001 -0.00000 -0.00001 2.70212 R44 2.61724 -0.00000 -0.00001 -0.00000 -0.00001 2.61723 R45 2.04977 -0.00000 0.00000 -0.00000 0.00000 2.04977 R46 2.04899 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 A1 1.55422 -0.00000 -0.00000 -0.00000 -0.00000 1.55421 A2 1.89753 0.00000 -0.00000 0.00000 0.00000 1.89753 A3 1.78652 0.00000 -0.00000 0.00000 0.00000 1.78653 A4 1.78415 0.00000 -0.00001 0.00002 0.00001 1.78415 A5 1.91560 -0.00000 0.00001 -0.00002 -0.00001 1.91559 A6 2.10859 -0.00000 -0.00001 -0.00000 -0.00001 2.10858 A7 2.25804 0.00000 -0.00000 0.00002 0.00002 2.25805 A8 1.95946 0.00000 0.00000 0.00001 0.00001 1.95946 A9 2.01257 -0.00000 0.00001 -0.00001 -0.00000 2.01257 A10 2.15028 0.00000 0.00000 0.00000 0.00001 2.15028 A11 2.12032 0.00000 -0.00001 0.00001 -0.00000 2.12031 A12 1.92592 0.00000 -0.00000 0.00001 0.00000 1.92592 A13 2.21584 0.00000 -0.00002 0.00001 -0.00001 2.21583 A14 2.14143 -0.00000 0.00002 -0.00002 0.00001 2.14143 A15 1.96064 -0.00000 -0.00001 0.00000 -0.00000 1.96064 A16 1.87629 0.00000 0.00003 -0.00001 0.00001 1.87631 A17 1.91157 0.00000 -0.00001 0.00002 0.00001 1.91158 A18 1.91933 0.00000 0.00001 -0.00001 -0.00000 1.91933 A19 1.88159 -0.00000 -0.00002 0.00001 -0.00001 1.88158 A20 1.91440 -0.00000 0.00001 -0.00001 -0.00000 1.91439 A21 1.83805 -0.00000 -0.00001 -0.00000 -0.00001 1.83804 A22 1.94669 -0.00000 -0.00000 -0.00001 -0.00001 1.94667 A23 1.95688 -0.00000 0.00003 -0.00002 0.00001 1.95688 A24 1.92889 0.00000 -0.00000 0.00003 0.00003 1.92892 A25 1.95361 -0.00000 0.00003 0.00000 0.00003 1.95364 A26 1.84205 0.00000 -0.00004 0.00000 -0.00004 1.84201 A27 2.09228 0.00000 -0.00003 0.00001 -0.00002 2.09226 A28 2.11844 0.00000 0.00001 0.00000 0.00002 2.11846 A29 2.07061 -0.00000 0.00002 -0.00001 0.00000 2.07061 A30 2.08247 0.00000 -0.00001 0.00001 -0.00001 2.08247 A31 2.13265 -0.00000 -0.00000 -0.00000 -0.00001 2.13264 A32 2.06559 0.00000 0.00001 -0.00000 0.00001 2.06560 A33 2.06881 -0.00000 0.00001 -0.00000 0.00000 2.06881 A34 2.09072 0.00000 -0.00001 0.00000 -0.00000 2.09072 A35 2.12159 -0.00000 0.00000 -0.00000 0.00000 2.12159 A36 2.04978 0.00000 0.00001 0.00000 0.00001 2.04980 A37 2.07661 -0.00000 0.00000 -0.00001 -0.00001 2.07661 A38 2.15408 0.00000 -0.00001 -0.00000 -0.00001 2.15407 A39 2.13244 -0.00000 -0.00001 -0.00001 -0.00002 2.13242 A40 2.06738 -0.00000 -0.00000 -0.00000 -0.00000 2.06737 A41 2.11109 -0.00000 -0.00001 -0.00001 -0.00001 2.11107 A42 2.10374 0.00000 0.00000 0.00001 0.00002 2.10376 A43 2.23122 0.00000 -0.00001 0.00001 -0.00000 2.23122 A44 2.04401 -0.00000 -0.00000 -0.00001 -0.00001 2.04400 A45 2.00784 0.00000 0.00002 -0.00001 0.00001 2.00785 A46 1.96541 -0.00000 0.00000 -0.00000 -0.00000 1.96540 A47 2.18980 0.00000 -0.00000 0.00000 0.00000 2.18980 A48 2.12683 -0.00000 0.00000 -0.00000 0.00000 2.12683 A49 1.94504 0.00000 -0.00001 0.00001 -0.00000 1.94504 A50 2.10144 -0.00000 -0.00001 -0.00000 -0.00001 2.10144 A51 2.23665 -0.00000 0.00001 -0.00000 0.00001 2.23666 A52 2.00058 0.00000 0.00001 -0.00001 0.00000 2.00059 A53 2.09215 0.00000 -0.00001 0.00001 -0.00001 2.09214 A54 2.19039 -0.00000 0.00000 0.00000 0.00001 2.19039 A55 2.12450 0.00000 0.00002 -0.00000 0.00001 2.12451 A56 2.08057 -0.00000 -0.00001 0.00000 -0.00000 2.08056 A57 2.07812 0.00000 -0.00001 0.00000 -0.00001 2.07811 A58 2.10667 -0.00000 0.00001 -0.00000 0.00001 2.10667 A59 2.10551 0.00000 0.00001 0.00001 0.00001 2.10552 A60 2.07098 -0.00000 -0.00001 -0.00001 -0.00002 2.07096 A61 2.09060 -0.00000 0.00000 -0.00000 0.00000 2.09060 A62 2.10154 -0.00000 -0.00000 -0.00000 -0.00000 2.10154 A63 2.09104 0.00000 -0.00000 0.00000 0.00000 2.09105 A64 2.09371 0.00000 -0.00001 0.00000 -0.00001 2.09371 A65 2.09307 -0.00000 0.00000 -0.00000 0.00000 2.09307 A66 2.09640 -0.00000 0.00001 -0.00000 0.00001 2.09641 A67 2.09100 -0.00000 0.00001 -0.00000 0.00000 2.09101 A68 2.09076 0.00000 -0.00000 0.00000 -0.00000 2.09076 A69 2.10142 -0.00000 -0.00000 -0.00000 -0.00000 2.10142 A70 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A71 2.07493 0.00000 -0.00000 0.00000 -0.00000 2.07493 A72 2.10199 -0.00000 0.00000 -0.00000 -0.00000 2.10199 A73 3.14029 -0.00000 0.00000 -0.00001 -0.00001 3.14029 A74 3.14139 -0.00000 -0.00002 0.00001 -0.00001 3.14138 D1 -0.00413 0.00000 -0.00001 0.00002 0.00001 -0.00412 D2 3.08641 -0.00000 -0.00005 0.00001 -0.00003 3.08638 D3 -0.00263 -0.00000 0.00002 -0.00002 0.00000 -0.00263 D4 3.12918 0.00000 0.00010 0.00001 0.00010 3.12928 D5 -2.88561 -0.00000 -0.00028 0.00016 -0.00012 -2.88573 D6 -0.79269 0.00000 -0.00028 0.00018 -0.00010 -0.79279 D7 1.26894 0.00000 -0.00032 0.00017 -0.00015 1.26879 D8 0.00299 -0.00000 0.00001 -0.00004 -0.00003 0.00296 D9 3.13751 -0.00000 0.00001 -0.00001 -0.00000 3.13750 D10 -0.00593 0.00000 -0.00002 0.00005 0.00003 -0.00590 D11 3.13453 0.00000 -0.00001 0.00001 0.00000 3.13453 D12 -0.00482 -0.00000 -0.00001 0.00003 0.00001 -0.00481 D13 -3.10344 -0.00000 -0.00001 -0.00000 -0.00002 -3.10346 D14 0.00112 0.00000 0.00000 0.00001 0.00001 0.00112 D15 -3.13353 -0.00000 0.00001 -0.00002 -0.00001 -3.13355 D16 0.00716 -0.00000 0.00002 -0.00005 -0.00003 0.00712 D17 -3.13337 0.00000 0.00001 -0.00001 -0.00000 -3.13337 D18 3.10100 -0.00000 0.00002 -0.00002 0.00000 3.10100 D19 -0.03953 0.00000 0.00001 0.00002 0.00003 -0.03949 D20 1.78450 0.00000 -0.00006 0.00001 -0.00004 1.78446 D21 -0.32932 0.00000 -0.00008 0.00003 -0.00005 -0.32937 D22 -2.40833 0.00000 -0.00010 0.00004 -0.00006 -2.40839 D23 -1.30476 -0.00000 -0.00006 -0.00002 -0.00008 -1.30484 D24 2.86460 -0.00000 -0.00008 -0.00001 -0.00009 2.86452 D25 0.78559 -0.00000 -0.00010 0.00000 -0.00009 0.78550 D26 0.01000 -0.00000 -0.00001 -0.00001 -0.00002 0.00998 D27 -3.08263 0.00000 0.00003 -0.00001 0.00002 -3.08261 D28 -0.01232 -0.00000 0.00002 -0.00000 0.00002 -0.01230 D29 3.14090 -0.00000 -0.00002 -0.00001 -0.00003 3.14087 D30 1.14388 0.00000 -0.00016 0.00026 0.00010 1.14399 D31 -0.96077 0.00000 -0.00015 0.00026 0.00011 -0.96066 D32 -3.00856 -0.00000 -0.00011 0.00024 0.00012 -3.00844 D33 -3.05037 0.00000 -0.00012 0.00024 0.00012 -3.05025 D34 1.12817 0.00000 -0.00012 0.00024 0.00012 1.12829 D35 -0.91962 -0.00000 -0.00008 0.00022 0.00014 -0.91949 D36 -0.96383 0.00000 -0.00012 0.00023 0.00011 -0.96372 D37 -3.06848 0.00000 -0.00011 0.00023 0.00011 -3.06837 D38 1.16692 -0.00000 -0.00008 0.00020 0.00013 1.16704 D39 -0.05636 0.00000 0.00003 0.00003 0.00006 -0.05629 D40 -3.13166 0.00000 0.00008 -0.00002 0.00006 -3.13160 D41 1.98213 0.00000 0.00002 0.00004 0.00006 1.98219 D42 -1.09317 0.00000 0.00007 -0.00001 0.00006 -1.09311 D43 -2.18569 0.00000 0.00003 0.00006 0.00009 -2.18560 D44 1.02219 0.00000 0.00007 0.00001 0.00008 1.02227 D45 0.09782 0.00000 0.00000 0.00005 0.00005 0.09787 D46 -3.02651 0.00000 0.00003 0.00002 0.00006 -3.02645 D47 -1.96339 0.00000 -0.00003 0.00006 0.00004 -1.96335 D48 1.19546 0.00000 0.00001 0.00004 0.00004 1.19551 D49 2.22058 0.00000 -0.00001 0.00003 0.00001 2.22059 D50 -0.90375 -0.00000 0.00002 0.00000 0.00002 -0.90373 D51 -3.10214 -0.00000 0.00006 -0.00003 0.00003 -3.10211 D52 -0.03741 0.00000 -0.00001 -0.00001 -0.00002 -0.03743 D53 -0.02502 0.00000 0.00002 0.00001 0.00003 -0.02499 D54 3.03970 0.00000 -0.00005 0.00004 -0.00002 3.03969 D55 0.06419 -0.00000 -0.00005 -0.00001 -0.00007 0.06412 D56 -3.12463 0.00000 -0.00012 0.00007 -0.00005 -3.12468 D57 -3.01191 -0.00000 -0.00001 -0.00006 -0.00007 -3.01198 D58 0.08245 -0.00000 -0.00007 0.00002 -0.00005 0.08240 D59 -3.14021 0.00000 0.00003 -0.00001 0.00003 -3.14019 D60 -0.06782 0.00000 0.00003 -0.00003 0.00000 -0.06782 D61 0.07529 -0.00000 0.00010 -0.00003 0.00007 0.07536 D62 -3.13550 -0.00000 0.00010 -0.00005 0.00005 -3.13545 D63 -3.10991 0.00000 -0.00002 -0.00001 -0.00004 -3.10995 D64 0.10797 -0.00000 -0.00005 0.00002 -0.00004 0.10794 D65 0.10173 -0.00000 -0.00002 0.00001 -0.00001 0.10172 D66 -2.96357 -0.00000 -0.00005 0.00004 -0.00001 -2.96358 D67 -0.04347 -0.00000 -0.00004 0.00002 -0.00001 -0.04348 D68 3.01815 0.00000 -0.00000 -0.00001 -0.00001 3.01814 D69 3.04509 0.00000 0.00002 0.00004 0.00006 3.04515 D70 -0.04809 0.00000 0.00009 -0.00004 0.00004 -0.04804 D71 0.08369 -0.00000 0.00014 -0.00002 0.00012 0.08380 D72 -3.11340 -0.00000 0.00010 -0.00002 0.00007 -3.11333 D73 -3.07486 0.00000 0.00010 0.00001 0.00011 -3.07475 D74 0.01123 -0.00000 0.00006 0.00000 0.00007 0.01130 D75 0.00907 0.00000 -0.00003 0.00002 -0.00001 0.00905 D76 3.13827 0.00000 0.00002 0.00002 0.00004 3.13831 D77 -3.12180 -0.00000 -0.00011 -0.00001 -0.00012 -3.12193 D78 0.00741 -0.00000 -0.00006 -0.00001 -0.00007 0.00734 D79 -3.05778 -0.00000 -0.00086 -0.00012 -0.00099 -3.05877 D80 0.08314 -0.00000 -0.00085 -0.00012 -0.00097 0.08217 D81 0.09679 -0.00000 -0.00092 -0.00013 -0.00104 0.09575 D82 -3.04547 -0.00000 -0.00090 -0.00013 -0.00103 -3.04649 D83 -3.13854 -0.00000 -0.00002 -0.00000 -0.00002 -3.13856 D84 0.01086 -0.00000 -0.00009 -0.00002 -0.00010 0.01076 D85 0.00372 -0.00000 -0.00004 -0.00000 -0.00004 0.00368 D86 -3.13006 -0.00000 -0.00011 -0.00002 -0.00012 -3.13019 D87 3.13884 0.00000 0.00002 0.00000 0.00002 3.13886 D88 -0.00189 0.00000 0.00001 0.00000 0.00002 -0.00187 D89 -0.00340 0.00000 0.00003 0.00000 0.00004 -0.00336 D90 3.13905 0.00000 0.00003 0.00001 0.00004 3.13909 D91 -0.00138 0.00000 0.00001 0.00000 0.00001 -0.00137 D92 -3.14022 -0.00000 -0.00001 -0.00000 -0.00002 -3.14024 D93 3.13256 0.00000 0.00008 0.00001 0.00009 3.13265 D94 -0.00628 0.00000 0.00006 0.00001 0.00006 -0.00622 D95 -0.00133 0.00000 0.00001 0.00000 0.00001 -0.00131 D96 -3.14155 0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D97 3.13753 0.00000 0.00004 0.00001 0.00004 3.13757 D98 -0.00269 0.00000 0.00002 0.00000 0.00003 -0.00266 D99 0.00165 -0.00000 -0.00001 -0.00000 -0.00001 0.00163 D100 -3.14074 -0.00000 -0.00001 -0.00000 -0.00001 -3.14075 D101 -3.14132 -0.00000 -0.00000 0.00000 0.00000 -3.14132 D102 -0.00052 0.00000 0.00001 0.00000 0.00001 -0.00051 D103 0.00074 -0.00000 -0.00001 -0.00000 -0.00001 0.00073 D104 3.14146 -0.00000 -0.00001 -0.00000 -0.00001 3.14145 D105 -3.14006 -0.00000 -0.00001 -0.00000 -0.00002 -3.14007 D106 0.00066 -0.00000 -0.00001 -0.00000 -0.00002 0.00065 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003422 0.000006 NO RMS Displacement 0.000559 0.000004 NO Predicted change in Energy=-4.741115D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190507 5.343779 7.724453 2 9 0 -0.330057 7.413889 1.481441 3 9 0 2.980653 10.161810 4.814498 4 8 0 2.743058 5.924743 5.047934 5 1 0 1.793590 5.749168 5.016931 6 7 0 5.123121 6.102752 1.591995 7 7 0 4.904652 8.157439 2.514105 8 7 0 4.748939 7.196656 3.449831 9 7 0 1.895385 7.712814 8.752994 10 7 0 -0.120929 9.175277 15.933585 11 6 0 5.126814 7.450628 1.422175 12 6 0 4.877234 5.981514 2.880855 13 6 0 4.435782 7.538325 4.812003 14 6 0 2.942676 7.315902 5.145114 15 6 0 2.031708 8.100152 4.137235 16 6 0 1.214546 7.398478 3.245857 17 6 0 0.449308 8.102580 2.327878 18 6 0 0.413435 9.500684 2.324126 19 6 0 1.259061 10.157916 3.183986 20 6 0 2.072803 9.492259 4.052566 21 6 0 2.592907 7.835070 6.479999 22 6 0 2.219945 7.112467 7.602443 23 6 0 1.740803 5.491636 9.351079 24 6 0 1.635922 6.830615 9.731891 25 6 0 1.261709 7.311167 11.071117 26 6 0 1.078313 6.430675 12.145005 27 6 0 0.722435 6.906006 13.396577 28 6 0 0.544948 8.281451 13.593866 29 6 0 0.729100 9.170800 12.527103 30 6 0 1.084500 8.685362 11.279623 31 6 0 0.177666 8.775399 14.884500 32 1 0 5.304375 7.926732 0.467578 33 1 0 4.782943 5.062205 3.440467 34 1 0 1.208533 6.316042 3.198072 35 1 0 -0.322887 10.007822 1.702806 36 1 0 2.610685 8.911841 6.612013 37 1 0 1.564884 4.610394 9.952483 38 1 0 1.219229 5.362759 12.014715 39 1 0 0.582896 6.220093 14.225029 40 1 0 0.591718 10.235386 12.683128 41 1 0 1.229506 9.364456 10.446883 42 1 0 4.696605 8.585213 4.955159 43 1 0 5.025977 6.915645 5.489899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043706 0.000000 3 F 5.683801 5.442530 0.000000 4 O 2.794026 4.937759 4.250139 0.000000 5 H 2.766325 4.447568 4.574004 0.966063 0.000000 6 N 6.839832 5.609675 5.608087 4.199988 4.789675 7 N 6.513907 5.387155 3.607087 4.009702 4.662898 8 N 5.315178 5.451417 3.712316 2.862735 3.644875 9 N 2.599484 7.610350 4.763102 4.200382 4.221899 10 N 9.349490 14.560587 11.585645 11.716048 11.600730 11 C 7.264944 5.457316 4.844003 4.599646 5.189183 12 C 5.575450 5.579062 4.981051 3.042065 3.758413 13 C 4.282483 5.815612 3.000014 2.350452 3.197540 14 C 3.332869 4.913541 2.865300 1.408763 1.947174 15 C 4.526692 3.619686 2.368462 2.463290 2.521447 16 C 5.023157 2.345037 3.635351 2.784910 2.488417 17 C 6.306011 1.340954 4.102611 4.171687 3.817938 18 C 7.042824 2.370150 3.637258 5.062966 4.819741 19 C 6.682764 3.599115 2.371174 4.857602 4.804422 20 C 5.541344 4.087057 1.361261 3.763930 3.875396 21 C 2.813738 5.805746 2.887553 2.392217 2.670292 22 C 1.773135 6.637773 4.201168 2.865284 2.953851 23 C 1.694110 8.361502 6.627844 4.439499 4.342113 24 C 2.558917 8.501483 6.089821 4.897531 4.839963 25 C 3.991672 9.721427 7.087045 6.355729 6.275022 26 C 4.686107 10.801010 8.442547 7.307240 7.196215 27 C 6.063727 11.972307 9.452613 8.645555 8.526670 28 C 6.766668 12.174939 9.302995 9.133385 9.029694 29 C 6.312468 11.234553 8.095423 8.398266 8.321261 30 C 5.002866 9.981082 6.897329 7.014684 6.953083 31 C 8.191082 13.481598 10.544374 10.557723 10.446923 32 H 8.308432 5.747847 5.412113 5.616757 6.145243 33 H 5.015230 5.959108 5.580518 2.736613 3.448679 34 H 4.732620 2.553301 4.532458 2.435133 1.992960 35 H 8.020641 2.603371 4.540893 6.104215 5.796468 36 H 3.761003 6.100377 2.220441 3.374407 3.635167 37 H 2.427628 9.121893 7.695551 5.212505 5.070383 38 H 4.398874 10.842384 8.830438 7.153595 7.031940 39 H 6.753505 12.831901 10.480672 9.432529 9.299280 40 H 7.146496 11.588283 8.223610 9.028073 8.963327 41 H 4.949848 9.306777 5.951979 6.578078 6.547738 42 H 4.945342 6.221418 2.334510 3.301977 4.058875 43 H 3.937496 6.708434 3.895780 2.527634 3.468817 6 7 8 9 10 6 N 0.000000 7 N 2.262687 0.000000 8 N 2.188193 1.350161 0.000000 9 N 8.018134 6.940973 6.044231 0.000000 10 N 15.576318 14.365755 13.545283 7.600343 0.000000 11 C 1.358536 1.319564 2.078143 8.015720 15.527210 12 C 1.317695 2.206787 1.347873 6.809613 14.337207 13 C 3.591901 2.425588 1.438860 4.692065 12.129832 14 C 4.341742 3.388177 2.480078 3.777718 11.368116 15 C 4.474895 3.300249 2.944856 4.633988 12.039253 16 C 4.437468 3.837756 3.546022 5.557958 12.880953 17 C 5.136668 4.459572 4.535008 6.597361 13.659836 18 C 5.853469 4.691634 5.037097 6.835422 13.623832 19 C 5.823208 4.212005 4.584647 6.115331 12.861657 20 C 5.181467 3.488262 3.576980 5.029108 12.086007 21 C 5.770224 4.601782 3.773323 2.380754 9.926296 22 C 6.750810 5.847290 4.862827 1.337730 8.896224 23 C 8.486278 7.991287 6.839642 2.305478 7.769468 24 C 8.885283 8.033773 7.020623 1.343070 6.858933 25 C 10.306528 9.338611 8.381998 2.436506 5.387967 26 C 11.306371 10.506037 9.469228 3.717153 4.829530 27 C 12.623763 11.725409 10.734755 4.856914 3.506746 28 C 13.028864 11.907288 11.034119 5.057774 2.591641 29 C 12.177722 10.895975 10.121918 4.210682 3.510939 30 C 10.808815 9.576355 8.772116 2.826171 4.832436 31 C 14.432299 13.257185 12.415339 6.455619 1.161740 32 H 2.150365 2.097922 3.120152 8.961868 16.437462 33 H 2.148327 3.233178 2.134742 6.602019 14.037211 34 H 4.236623 4.185672 3.656958 5.768873 13.120061 35 H 6.702302 5.604399 6.056250 7.739053 14.256542 36 H 6.277252 4.756497 4.184900 2.555996 9.717140 37 H 9.207928 8.891853 7.688396 3.342606 7.710623 38 H 11.154418 10.566654 9.443478 4.076613 5.629286 39 H 13.424640 12.632364 11.593726 5.821857 3.485347 40 H 12.673812 11.239586 10.572140 4.848595 3.492445 41 H 10.208232 8.825676 8.126777 2.457759 5.653615 42 H 4.201833 2.486970 2.048620 4.799110 12.003443 43 H 3.982950 3.226783 2.077883 4.591717 11.860318 11 12 13 14 15 11 C 0.000000 12 C 2.085266 0.000000 13 C 3.460657 2.519498 0.000000 14 C 4.318435 3.263429 1.545898 0.000000 15 C 4.168107 3.763527 2.559402 1.568673 0.000000 16 C 4.316756 3.944147 3.584513 2.569130 1.398090 17 C 4.808783 4.940772 4.730881 3.843510 2.403699 18 C 5.218447 5.711392 5.120514 4.373592 2.804934 19 C 5.039137 5.534022 4.427669 3.841566 2.395841 20 C 4.518207 4.643605 3.158841 2.585899 1.395284 21 C 5.670102 4.648403 2.503289 1.474378 2.423583 22 C 6.838125 5.534765 3.588572 2.569473 3.608133 23 C 8.841393 7.207009 5.661719 4.739471 5.837221 24 C 9.034497 7.626518 5.704856 4.793917 5.750526 25 C 10.395218 9.050988 7.021599 6.159804 7.020977 26 C 11.506943 10.022875 8.140787 7.297805 8.235320 27 C 12.770335 11.344489 9.374630 8.554772 9.427385 28 C 13.032031 11.782487 9.633896 8.835316 9.574508 29 C 12.067241 10.973999 8.713624 7.926811 8.557626 30 C 10.725398 9.603902 7.374070 6.554422 7.228650 31 C 14.404280 13.190118 11.005322 10.228933 10.926900 32 H 1.081415 3.128934 4.447397 5.275422 4.920041 33 H 3.145841 1.080364 2.851806 3.372173 4.157392 34 H 4.449047 3.697554 3.809710 2.792480 2.177773 35 H 6.026378 6.681333 6.197617 5.455256 3.887128 36 H 5.949829 5.257909 2.908189 2.192951 2.668067 37 H 9.670596 7.928401 6.575665 5.685849 6.798047 38 H 11.481738 9.858562 8.182809 7.346867 8.379030 39 H 13.640912 12.132128 10.256098 9.445328 10.363266 40 H 12.455161 11.512846 9.165456 8.418554 8.925530 41 H 10.014844 9.055109 6.735491 5.936353 6.484879 42 H 3.735551 3.333858 1.088346 2.173361 2.829481 43 H 4.103993 2.775218 1.093437 2.149238 3.492622 16 17 18 19 20 16 C 0.000000 17 C 1.387096 0.000000 18 C 2.431180 1.398569 0.000000 19 C 2.760490 2.369183 1.373461 0.000000 20 C 2.402354 2.746178 2.396054 1.363711 0.000000 21 C 3.542621 4.680458 4.979522 4.247171 2.984831 22 C 4.480231 5.651240 6.068582 5.451680 4.276294 23 C 6.417688 7.603311 8.198319 7.748501 6.647514 24 C 6.524467 7.605614 7.968609 7.354456 6.287285 25 C 7.825888 8.816493 9.056677 8.385154 7.394260 26 C 8.952655 9.978321 10.310998 9.706948 8.709183 27 C 10.174567 11.136538 11.376599 10.731258 9.788909 28 C 10.407175 11.267814 11.336263 10.601730 9.738419 29 C 9.461411 10.258829 10.213187 9.410052 8.586422 30 C 8.137222 8.993156 9.017539 8.230324 7.338814 31 C 11.765587 12.577569 12.583506 11.831433 11.019811 32 H 4.972383 5.202241 5.463093 5.359256 5.074058 33 H 4.269602 5.409448 6.327631 6.200790 5.229235 34 H 1.083507 2.127293 3.396749 3.842232 3.400806 35 H 3.399027 2.148709 1.088760 2.172321 3.395071 36 H 3.945945 4.866238 4.853928 3.889854 2.678987 37 H 7.271518 8.460170 9.134144 8.756773 7.674608 38 H 9.002057 10.096247 10.567840 10.048726 9.009838 39 H 11.060280 12.045905 12.345950 11.741732 10.789157 40 H 9.874110 10.573569 10.386553 9.522870 8.788200 41 H 7.464588 8.253441 8.164785 7.306171 6.450952 42 H 4.056451 5.017477 5.109400 4.174585 2.919203 43 H 4.449254 5.687978 6.162799 5.478979 4.174459 21 22 23 24 25 21 C 0.000000 22 C 1.386051 0.000000 23 C 3.802744 2.431953 0.000000 24 C 3.535471 2.226000 1.396024 0.000000 25 C 4.808838 3.604080 2.549265 1.471220 0.000000 26 C 6.029811 4.733184 3.021045 2.508784 1.400763 27 C 7.225018 5.988084 4.404948 3.777573 2.421309 28 C 7.416232 6.330031 5.216740 4.267317 2.796330 29 C 6.467258 5.541808 4.964566 3.756594 2.421116 30 C 5.102420 4.157510 3.788126 2.477827 1.401174 31 C 8.795070 7.743682 6.621574 5.697198 4.226230 32 H 6.596185 7.815563 9.876504 10.024296 11.364730 33 H 4.660878 5.300431 6.661408 7.253484 8.699639 34 H 3.872335 4.588652 6.230767 6.567971 7.935864 35 H 6.003689 7.046616 9.118708 8.854253 9.876646 36 H 1.084980 2.090784 4.467323 3.874959 4.926002 37 H 4.849073 3.494590 1.081306 2.232283 2.938951 38 H 6.215496 4.850882 2.717279 2.745818 2.165289 39 H 8.162952 6.880037 5.062291 4.655093 3.405642 40 H 6.945869 6.181999 5.909832 4.625216 3.405661 41 H 4.464757 3.760753 4.057209 2.663970 2.146322 42 H 2.704329 3.912919 6.134419 5.938313 7.129280 43 H 2.783068 3.517868 5.265821 5.430856 6.743600 26 27 28 29 30 26 C 0.000000 27 C 1.385287 0.000000 28 C 2.410196 1.400812 0.000000 29 C 2.788590 2.425969 1.401013 0.000000 30 C 2.415064 2.789031 2.410390 1.384978 0.000000 31 C 3.716682 2.450576 1.429901 2.453109 3.718278 32 H 12.508401 13.754820 13.967011 12.958124 11.631130 33 H 9.558555 10.909236 11.463666 10.764810 9.394579 34 H 8.948615 10.227113 10.600741 9.767820 8.422620 35 H 11.126494 12.143238 12.047025 10.907460 9.769599 36 H 6.254466 7.322511 7.308278 6.212544 4.916006 37 H 2.890905 4.223901 5.270351 5.303254 4.312474 38 H 1.085025 2.130248 3.386316 3.873493 3.405614 39 H 2.148554 1.084565 2.156155 3.407492 3.873574 40 H 3.873264 3.407473 2.156269 1.084694 2.148310 41 H 3.393161 3.873214 3.397796 2.148307 1.084274 42 H 8.332344 9.480047 9.589358 8.568451 7.283968 43 H 7.753043 9.002006 9.360519 8.548164 7.224130 31 32 33 34 35 31 C 0.000000 32 H 15.324850 0.000000 33 H 12.882634 4.161187 0.000000 34 H 11.986815 5.179367 3.795691 0.000000 35 H 13.248641 6.125585 7.317656 4.267354 0.000000 36 H 8.623934 6.780891 5.440322 4.512117 5.823001 37 H 6.602760 10.721255 7.277800 6.975549 10.037583 38 H 4.578934 12.513942 9.290216 8.868036 11.414473 39 H 2.669963 14.644878 11.631331 11.045108 13.113863 40 H 2.673769 13.295062 11.391003 10.281440 11.020697 41 H 4.598456 10.874656 8.956904 7.863748 8.904085 42 H 10.910949 4.576173 3.835796 4.516984 6.147920 43 H 10.734213 5.130644 2.773892 4.492758 7.246653 36 37 38 39 40 36 H 0.000000 37 H 5.545709 0.000000 38 H 6.612210 2.222236 0.000000 39 H 8.325590 4.670127 2.454675 0.000000 40 H 6.533485 6.328034 4.958129 4.301177 0.000000 41 H 4.101066 4.791452 4.297881 4.957773 2.483160 42 H 2.683825 7.111969 8.503745 10.413784 8.904756 43 H 3.328299 6.099836 7.712069 9.824828 9.078870 41 42 43 41 H 0.000000 42 H 6.541180 0.000000 43 H 6.706829 1.783785 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179464 0.0584221 0.0553564 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3665885379 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.000858 -0.000483 0.000274 Rot= 1.000000 0.000008 -0.000003 -0.000032 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36897147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2134. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1709 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2503 1723. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606685 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002886 -0.000003540 0.000003213 2 9 0.000000436 -0.000000959 -0.000000465 3 9 0.000000912 -0.000001609 -0.000000398 4 8 -0.000011107 -0.000016733 0.000002129 5 1 0.000010868 0.000002282 0.000000284 6 7 -0.000001831 -0.000003098 -0.000000395 7 7 -0.000002742 -0.000000618 -0.000005083 8 7 0.000000221 -0.000004799 0.000001832 9 7 0.000001029 -0.000001271 -0.000002088 10 7 0.000000376 0.000000108 0.000002416 11 6 0.000002927 0.000009011 -0.000000038 12 6 -0.000001085 -0.000000154 -0.000000810 13 6 0.000000445 -0.000003336 0.000003000 14 6 -0.000008257 0.000029501 -0.000009217 15 6 0.000008362 -0.000015311 0.000007494 16 6 0.000001398 0.000005220 -0.000004896 17 6 -0.000003438 -0.000000939 0.000000038 18 6 -0.000002582 -0.000000004 -0.000000818 19 6 0.000002229 0.000002268 0.000002907 20 6 -0.000003900 0.000001986 -0.000001074 21 6 0.000000407 -0.000007502 0.000001987 22 6 0.000003773 0.000005918 0.000000905 23 6 0.000004168 -0.000000408 -0.000006745 24 6 -0.000001984 0.000001970 0.000004834 25 6 0.000000300 0.000000557 0.000000164 26 6 0.000001690 -0.000002577 -0.000004011 27 6 -0.000000311 0.000001020 0.000004672 28 6 0.000000982 -0.000002202 -0.000000218 29 6 -0.000000253 0.000003087 0.000001189 30 6 0.000001780 -0.000002070 -0.000000765 31 6 0.000001412 -0.000000654 -0.000002480 32 1 -0.000000840 0.000000015 -0.000000326 33 1 -0.000000686 0.000001786 0.000001687 34 1 -0.000001250 0.000000884 0.000002256 35 1 -0.000000640 -0.000001186 0.000000404 36 1 -0.000002265 0.000000863 -0.000000461 37 1 0.000001025 -0.000000065 -0.000000289 38 1 0.000000077 0.000001029 0.000000792 39 1 0.000001123 0.000000180 -0.000000918 40 1 0.000000674 -0.000001347 -0.000000115 41 1 -0.000000035 -0.000000141 0.000000367 42 1 0.000000260 0.000000492 -0.000001034 43 1 -0.000000782 0.000002347 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029501 RMS 0.000004478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014187 RMS 0.000002005 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -5.60D-09 DEPred=-4.74D-09 R= 1.18D+00 Trust test= 1.18D+00 RLast= 2.11D-03 DXMaxT set to 8.48D-02 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00372 0.00375 0.00964 0.01171 Eigenvalues --- 0.01290 0.01498 0.01565 0.01672 0.01769 Eigenvalues --- 0.01796 0.01838 0.02017 0.02040 0.02048 Eigenvalues --- 0.02072 0.02075 0.02137 0.02143 0.02178 Eigenvalues --- 0.02182 0.02191 0.02208 0.02215 0.02225 Eigenvalues --- 0.02279 0.02310 0.02351 0.02461 0.02467 Eigenvalues --- 0.02512 0.02539 0.02705 0.03502 0.04767 Eigenvalues --- 0.05540 0.06372 0.06880 0.07350 0.07831 Eigenvalues --- 0.08024 0.08220 0.09500 0.12773 0.13185 Eigenvalues --- 0.15604 0.15835 0.15972 0.15979 0.16000 Eigenvalues --- 0.16002 0.16008 0.16013 0.16054 0.16202 Eigenvalues --- 0.16577 0.17460 0.20717 0.21987 0.22236 Eigenvalues --- 0.22815 0.23133 0.23561 0.23678 0.23786 Eigenvalues --- 0.24069 0.24157 0.24478 0.24954 0.25027 Eigenvalues --- 0.25033 0.25046 0.25750 0.25880 0.26052 Eigenvalues --- 0.27818 0.28572 0.31407 0.33344 0.34312 Eigenvalues --- 0.34667 0.34927 0.34991 0.35269 0.35321 Eigenvalues --- 0.35372 0.35410 0.35463 0.35528 0.35717 Eigenvalues --- 0.35833 0.35888 0.36484 0.37372 0.39285 Eigenvalues --- 0.40000 0.41059 0.41770 0.41922 0.42467 Eigenvalues --- 0.43715 0.43890 0.44826 0.45553 0.46018 Eigenvalues --- 0.46519 0.46706 0.47217 0.47486 0.48901 Eigenvalues --- 0.49575 0.50593 0.51787 0.52409 0.53423 Eigenvalues --- 0.53882 0.54410 0.55848 0.56969 0.58324 Eigenvalues --- 0.61528 0.71048 1.26891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.55159579D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.40836 -0.40836 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023748 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35074 0.00000 0.00001 0.00001 0.00002 3.35076 R2 3.20140 -0.00000 0.00001 -0.00001 -0.00000 3.20140 R3 2.53404 0.00000 -0.00000 -0.00000 -0.00001 2.53403 R4 2.57241 -0.00000 0.00001 0.00001 0.00002 2.57243 R5 1.82559 -0.00001 -0.00000 -0.00001 -0.00001 1.82558 R6 2.66218 0.00001 0.00001 0.00003 0.00003 2.66221 R7 2.56726 0.00001 -0.00000 0.00001 0.00001 2.56727 R8 2.49008 0.00000 -0.00000 -0.00000 -0.00001 2.49007 R9 2.55143 0.00000 0.00000 0.00000 0.00000 2.55144 R10 2.49361 -0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.54711 -0.00000 0.00000 0.00000 0.00001 2.54712 R12 2.71905 0.00000 -0.00000 -0.00000 -0.00001 2.71905 R13 2.52794 -0.00000 -0.00000 -0.00000 -0.00000 2.52794 R14 2.53803 0.00000 -0.00000 -0.00000 -0.00000 2.53803 R15 2.19537 0.00000 0.00000 0.00000 0.00000 2.19537 R16 2.04358 -0.00000 -0.00000 -0.00000 -0.00000 2.04358 R17 2.04159 -0.00000 -0.00000 -0.00000 -0.00000 2.04159 R18 2.92132 -0.00000 -0.00000 -0.00000 -0.00000 2.92132 R19 2.05668 0.00000 -0.00000 -0.00000 -0.00000 2.05667 R20 2.06630 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.96436 -0.00001 0.00000 -0.00004 -0.00003 2.96433 R22 2.78617 -0.00000 0.00001 0.00001 0.00001 2.78618 R23 2.64201 -0.00000 0.00000 -0.00000 -0.00000 2.64201 R24 2.63671 0.00000 0.00000 0.00000 0.00000 2.63671 R25 2.62123 0.00000 0.00000 0.00000 0.00000 2.62123 R26 2.04753 -0.00000 -0.00000 -0.00000 -0.00000 2.04753 R27 2.64291 0.00000 0.00000 -0.00000 0.00000 2.64292 R28 2.59546 0.00000 0.00000 0.00001 0.00001 2.59547 R29 2.05746 -0.00000 -0.00000 -0.00000 -0.00000 2.05746 R30 2.57704 -0.00000 -0.00000 -0.00000 -0.00000 2.57704 R31 2.61926 -0.00000 0.00000 -0.00001 -0.00001 2.61925 R32 2.05031 0.00000 -0.00000 0.00000 -0.00000 2.05031 R33 2.63810 0.00000 -0.00000 0.00000 0.00000 2.63811 R34 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R35 2.78020 -0.00000 0.00000 -0.00000 0.00000 2.78021 R36 2.64706 -0.00000 0.00000 -0.00000 0.00000 2.64706 R37 2.64784 -0.00000 0.00001 0.00000 0.00001 2.64784 R38 2.61781 0.00000 -0.00000 0.00000 -0.00000 2.61781 R39 2.05040 -0.00000 -0.00000 -0.00000 -0.00000 2.05040 R40 2.64715 -0.00000 0.00000 -0.00000 0.00000 2.64715 R41 2.04953 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R42 2.64753 0.00000 0.00000 0.00000 0.00000 2.64753 R43 2.70212 -0.00000 -0.00000 -0.00000 -0.00001 2.70211 R44 2.61723 0.00000 -0.00000 -0.00000 -0.00000 2.61722 R45 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R46 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 A1 1.55421 -0.00000 -0.00000 -0.00000 -0.00001 1.55421 A2 1.89753 -0.00000 0.00000 -0.00001 -0.00001 1.89752 A3 1.78653 0.00000 0.00000 0.00000 0.00000 1.78653 A4 1.78415 0.00000 0.00000 -0.00000 -0.00000 1.78415 A5 1.91559 0.00000 -0.00000 0.00000 0.00000 1.91559 A6 2.10858 -0.00000 -0.00000 -0.00001 -0.00001 2.10857 A7 2.25805 0.00000 0.00001 0.00000 0.00001 2.25806 A8 1.95946 -0.00000 0.00000 0.00000 0.00000 1.95947 A9 2.01257 -0.00000 -0.00000 0.00000 0.00000 2.01257 A10 2.15028 0.00000 0.00000 -0.00000 0.00000 2.15029 A11 2.12031 0.00000 -0.00000 -0.00000 -0.00000 2.12031 A12 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A13 2.21583 0.00000 -0.00000 0.00001 0.00001 2.21584 A14 2.14143 -0.00000 0.00000 -0.00001 -0.00001 2.14143 A15 1.96064 -0.00000 -0.00000 -0.00000 -0.00001 1.96063 A16 1.87631 -0.00000 0.00001 -0.00000 0.00001 1.87631 A17 1.91158 0.00000 0.00000 0.00001 0.00001 1.91159 A18 1.91933 0.00000 -0.00000 0.00000 0.00000 1.91934 A19 1.88158 -0.00000 -0.00001 -0.00000 -0.00001 1.88157 A20 1.91439 -0.00000 -0.00000 -0.00000 -0.00000 1.91439 A21 1.83804 -0.00000 -0.00000 -0.00002 -0.00002 1.83802 A22 1.94667 0.00000 -0.00000 0.00001 0.00001 1.94668 A23 1.95688 -0.00000 0.00000 -0.00003 -0.00002 1.95686 A24 1.92892 -0.00000 0.00001 0.00001 0.00002 1.92894 A25 1.95364 -0.00000 0.00001 -0.00001 -0.00000 1.95364 A26 1.84201 0.00000 -0.00002 0.00004 0.00002 1.84204 A27 2.09226 0.00001 -0.00001 0.00002 0.00002 2.09228 A28 2.11846 -0.00001 0.00001 -0.00001 -0.00001 2.11845 A29 2.07061 -0.00000 0.00000 -0.00001 -0.00001 2.07060 A30 2.08247 0.00000 -0.00000 0.00001 0.00000 2.08247 A31 2.13264 -0.00000 -0.00000 -0.00001 -0.00001 2.13263 A32 2.06560 -0.00000 0.00000 0.00000 0.00001 2.06561 A33 2.06881 -0.00000 0.00000 -0.00000 0.00000 2.06881 A34 2.09072 0.00000 -0.00000 0.00000 0.00000 2.09072 A35 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A36 2.04980 -0.00000 0.00001 0.00000 0.00001 2.04980 A37 2.07661 -0.00000 -0.00000 -0.00000 -0.00001 2.07660 A38 2.15407 0.00000 -0.00000 0.00000 -0.00000 2.15407 A39 2.13242 -0.00000 -0.00001 -0.00001 -0.00002 2.13240 A40 2.06737 -0.00000 -0.00000 -0.00001 -0.00001 2.06736 A41 2.11107 0.00000 -0.00001 -0.00000 -0.00001 2.11106 A42 2.10376 0.00000 0.00001 0.00002 0.00002 2.10378 A43 2.23122 -0.00000 -0.00000 -0.00001 -0.00001 2.23122 A44 2.04400 0.00000 -0.00000 0.00000 -0.00000 2.04400 A45 2.00785 0.00000 0.00001 0.00000 0.00001 2.00786 A46 1.96540 0.00000 -0.00000 0.00000 -0.00000 1.96540 A47 2.18980 -0.00000 0.00000 -0.00001 -0.00000 2.18979 A48 2.12683 0.00000 0.00000 0.00001 0.00001 2.12683 A49 1.94504 0.00000 -0.00000 0.00001 0.00001 1.94505 A50 2.10144 -0.00000 -0.00000 -0.00000 -0.00001 2.10143 A51 2.23666 -0.00000 0.00000 -0.00001 -0.00000 2.23666 A52 2.00059 -0.00000 0.00000 -0.00000 -0.00000 2.00058 A53 2.09214 0.00000 -0.00000 0.00000 0.00000 2.09214 A54 2.19039 0.00000 0.00000 0.00000 0.00000 2.19040 A55 2.12451 0.00000 0.00001 0.00000 0.00001 2.12452 A56 2.08056 -0.00000 -0.00000 -0.00000 -0.00000 2.08056 A57 2.07811 0.00000 -0.00000 0.00000 -0.00000 2.07811 A58 2.10667 -0.00000 0.00000 -0.00000 0.00000 2.10668 A59 2.10552 0.00000 0.00000 0.00000 0.00001 2.10553 A60 2.07096 -0.00000 -0.00001 -0.00000 -0.00001 2.07095 A61 2.09060 -0.00000 0.00000 -0.00000 0.00000 2.09060 A62 2.10154 -0.00000 -0.00000 -0.00000 -0.00000 2.10154 A63 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A64 2.09371 0.00000 -0.00000 0.00000 -0.00000 2.09370 A65 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A66 2.09641 -0.00000 0.00000 -0.00000 0.00000 2.09641 A67 2.09101 -0.00000 0.00000 -0.00000 -0.00000 2.09101 A68 2.09076 0.00000 -0.00000 0.00000 0.00000 2.09076 A69 2.10142 0.00000 -0.00000 0.00000 -0.00000 2.10141 A70 2.10626 0.00000 0.00000 0.00000 0.00000 2.10627 A71 2.07493 -0.00000 -0.00000 -0.00000 -0.00000 2.07493 A72 2.10199 -0.00000 -0.00000 -0.00000 -0.00000 2.10199 A73 3.14029 -0.00000 -0.00000 -0.00001 -0.00001 3.14028 A74 3.14138 0.00000 -0.00000 0.00000 -0.00000 3.14138 D1 -0.00412 -0.00000 0.00000 -0.00004 -0.00004 -0.00416 D2 3.08638 -0.00000 -0.00001 -0.00003 -0.00004 3.08634 D3 -0.00263 0.00000 0.00000 0.00004 0.00004 -0.00259 D4 3.12928 0.00000 0.00004 0.00001 0.00006 3.12934 D5 -2.88573 -0.00000 -0.00005 -0.00003 -0.00008 -2.88580 D6 -0.79279 -0.00000 -0.00004 -0.00002 -0.00006 -0.79285 D7 1.26879 0.00000 -0.00006 0.00002 -0.00004 1.26875 D8 0.00296 -0.00000 -0.00001 -0.00000 -0.00001 0.00295 D9 3.13750 0.00000 -0.00000 0.00001 0.00001 3.13751 D10 -0.00590 0.00000 0.00001 -0.00002 -0.00000 -0.00590 D11 3.13453 0.00000 0.00000 0.00000 0.00000 3.13454 D12 -0.00481 -0.00000 0.00001 -0.00003 -0.00002 -0.00483 D13 -3.10346 -0.00000 -0.00001 -0.00003 -0.00004 -3.10349 D14 0.00112 0.00000 0.00000 0.00002 0.00002 0.00114 D15 -3.13355 0.00000 -0.00001 0.00001 0.00000 -3.13355 D16 0.00712 0.00000 -0.00001 0.00003 0.00002 0.00714 D17 -3.13337 0.00000 -0.00000 0.00001 0.00001 -3.13336 D18 3.10100 0.00000 0.00000 0.00003 0.00003 3.10103 D19 -0.03949 0.00000 0.00001 0.00002 0.00003 -0.03947 D20 1.78446 0.00000 -0.00002 0.00003 0.00002 1.78448 D21 -0.32937 -0.00000 -0.00002 0.00003 0.00001 -0.32936 D22 -2.40839 0.00000 -0.00002 0.00003 0.00001 -2.40838 D23 -1.30484 0.00000 -0.00003 0.00003 -0.00000 -1.30484 D24 2.86452 0.00000 -0.00004 0.00003 -0.00001 2.86451 D25 0.78550 0.00000 -0.00004 0.00003 -0.00001 0.78548 D26 0.00998 0.00000 -0.00001 0.00003 0.00002 0.01000 D27 -3.08261 0.00000 0.00001 0.00002 0.00002 -3.08259 D28 -0.01230 0.00000 0.00001 0.00001 0.00001 -0.01229 D29 3.14087 -0.00000 -0.00001 -0.00001 -0.00002 3.14085 D30 1.14399 0.00000 0.00004 -0.00008 -0.00004 1.14395 D31 -0.96066 0.00000 0.00004 -0.00009 -0.00005 -0.96071 D32 -3.00844 -0.00000 0.00005 -0.00013 -0.00008 -3.00852 D33 -3.05025 0.00000 0.00005 -0.00008 -0.00003 -3.05028 D34 1.12829 0.00000 0.00005 -0.00009 -0.00004 1.12825 D35 -0.91949 -0.00000 0.00006 -0.00013 -0.00008 -0.91956 D36 -0.96372 0.00000 0.00004 -0.00008 -0.00004 -0.96376 D37 -3.06837 -0.00000 0.00005 -0.00009 -0.00005 -3.06842 D38 1.16704 -0.00000 0.00005 -0.00014 -0.00009 1.16696 D39 -0.05629 -0.00000 0.00003 -0.00005 -0.00002 -0.05631 D40 -3.13160 -0.00000 0.00003 -0.00003 -0.00001 -3.13161 D41 1.98219 -0.00000 0.00003 -0.00006 -0.00003 1.98216 D42 -1.09311 0.00000 0.00002 -0.00004 -0.00002 -1.09313 D43 -2.18560 -0.00000 0.00004 -0.00005 -0.00001 -2.18562 D44 1.02227 0.00000 0.00003 -0.00003 0.00000 1.02228 D45 0.09787 -0.00000 0.00002 0.00008 0.00010 0.09797 D46 -3.02645 -0.00000 0.00002 0.00004 0.00006 -3.02639 D47 -1.96335 0.00000 0.00002 0.00013 0.00015 -1.96321 D48 1.19551 0.00000 0.00002 0.00009 0.00011 1.19562 D49 2.22059 0.00000 0.00001 0.00010 0.00011 2.22070 D50 -0.90373 0.00000 0.00001 0.00007 0.00007 -0.90366 D51 -3.10211 -0.00000 0.00001 0.00000 0.00001 -3.10210 D52 -0.03743 0.00000 -0.00001 0.00003 0.00002 -0.03741 D53 -0.02499 -0.00000 0.00001 -0.00002 -0.00000 -0.02500 D54 3.03969 0.00000 -0.00001 0.00001 0.00001 3.03969 D55 0.06412 0.00000 -0.00003 0.00003 0.00001 0.06413 D56 -3.12468 0.00000 -0.00002 -0.00002 -0.00004 -3.12472 D57 -3.01198 0.00000 -0.00003 0.00005 0.00002 -3.01196 D58 0.08240 0.00000 -0.00002 -0.00001 -0.00003 0.08237 D59 -3.14019 -0.00000 0.00001 -0.00000 0.00001 -3.14018 D60 -0.06782 0.00000 0.00000 0.00003 0.00003 -0.06779 D61 0.07536 -0.00000 0.00003 -0.00003 0.00000 0.07536 D62 -3.13545 -0.00000 0.00002 -0.00000 0.00002 -3.13544 D63 -3.10995 0.00000 -0.00001 0.00002 0.00000 -3.10995 D64 0.10794 0.00000 -0.00001 -0.00001 -0.00002 0.10792 D65 0.10172 0.00000 -0.00000 -0.00001 -0.00001 0.10170 D66 -2.96358 -0.00000 -0.00000 -0.00003 -0.00004 -2.96362 D67 -0.04348 -0.00000 -0.00001 -0.00001 -0.00002 -0.04350 D68 3.01814 -0.00000 -0.00001 0.00001 0.00000 3.01815 D69 3.04515 -0.00000 0.00003 -0.00003 -0.00001 3.04514 D70 -0.04804 0.00000 0.00002 0.00002 0.00004 -0.04800 D71 0.08380 -0.00000 0.00005 -0.00008 -0.00003 0.08377 D72 -3.11333 -0.00000 0.00003 -0.00007 -0.00003 -3.11336 D73 -3.07475 -0.00000 0.00005 -0.00004 0.00001 -3.07475 D74 0.01130 -0.00000 0.00003 -0.00003 0.00000 0.01130 D75 0.00905 -0.00000 -0.00001 -0.00004 -0.00004 0.00901 D76 3.13831 -0.00000 0.00002 -0.00002 -0.00000 3.13831 D77 -3.12193 -0.00000 -0.00005 -0.00001 -0.00006 -3.12198 D78 0.00734 0.00000 -0.00003 0.00001 -0.00002 0.00732 D79 -3.05877 -0.00000 -0.00040 -0.00003 -0.00043 -3.05920 D80 0.08217 -0.00000 -0.00040 -0.00003 -0.00042 0.08175 D81 0.09575 -0.00000 -0.00043 -0.00004 -0.00047 0.09528 D82 -3.04649 -0.00000 -0.00042 -0.00005 -0.00046 -3.04696 D83 -3.13856 -0.00000 -0.00001 -0.00000 -0.00001 -3.13857 D84 0.01076 -0.00000 -0.00004 -0.00001 -0.00005 0.01071 D85 0.00368 -0.00000 -0.00002 0.00000 -0.00002 0.00367 D86 -3.13019 -0.00000 -0.00005 -0.00000 -0.00005 -3.13024 D87 3.13886 0.00000 0.00001 0.00000 0.00001 3.13887 D88 -0.00187 0.00000 0.00001 0.00000 0.00001 -0.00186 D89 -0.00336 0.00000 0.00002 -0.00000 0.00002 -0.00334 D90 3.13909 0.00000 0.00001 0.00000 0.00002 3.13911 D91 -0.00137 -0.00000 0.00001 -0.00000 0.00001 -0.00136 D92 -3.14024 -0.00000 -0.00001 -0.00000 -0.00001 -3.14024 D93 3.13265 0.00000 0.00004 0.00000 0.00004 3.13269 D94 -0.00622 0.00000 0.00003 0.00000 0.00003 -0.00619 D95 -0.00131 0.00000 0.00001 0.00000 0.00001 -0.00131 D96 -3.14155 0.00000 -0.00000 0.00000 0.00000 -3.14155 D97 3.13757 0.00000 0.00002 0.00000 0.00002 3.13759 D98 -0.00266 0.00000 0.00001 0.00000 0.00001 -0.00265 D99 0.00163 -0.00000 -0.00001 -0.00000 -0.00001 0.00162 D100 -3.14075 0.00000 -0.00000 0.00000 -0.00000 -3.14075 D101 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D102 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D103 0.00073 0.00000 -0.00000 0.00000 -0.00000 0.00073 D104 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D105 -3.14007 -0.00000 -0.00001 -0.00000 -0.00001 -3.14008 D106 0.00065 -0.00000 -0.00001 -0.00000 -0.00001 0.00064 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001246 0.000006 NO RMS Displacement 0.000237 0.000004 NO Predicted change in Energy=-2.548878D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190664 5.343831 7.724455 2 9 0 -0.329994 7.413775 1.481243 3 9 0 2.980425 10.161879 4.814431 4 8 0 2.743007 5.924813 5.047943 5 1 0 1.793554 5.749189 5.016963 6 7 0 5.123275 6.102674 1.592194 7 7 0 4.904649 8.157420 2.514138 8 7 0 4.748904 7.196694 3.449920 9 7 0 1.895256 7.712848 8.752973 10 7 0 -0.120808 9.175175 15.933660 11 6 0 5.126939 7.450541 1.422280 12 6 0 4.877283 5.981515 2.881037 13 6 0 4.435662 7.538459 4.812045 14 6 0 2.942547 7.316003 5.145085 15 6 0 2.031593 8.100174 4.137158 16 6 0 1.214514 7.398454 3.245741 17 6 0 0.449297 8.102510 2.327707 18 6 0 0.413383 9.500615 2.323917 19 6 0 1.258937 10.157905 3.183809 20 6 0 2.072625 9.492282 4.052464 21 6 0 2.592707 7.835163 6.479961 22 6 0 2.219865 7.112532 7.602422 23 6 0 1.741043 5.491660 9.351106 24 6 0 1.635958 6.830631 9.731896 25 6 0 1.261747 7.311153 11.071135 26 6 0 1.078023 6.430614 12.144928 27 6 0 0.722167 6.905924 13.396513 28 6 0 0.545026 8.281399 13.593913 29 6 0 0.729494 9.170796 12.527241 30 6 0 1.084869 8.685377 11.279750 31 6 0 0.177769 8.775325 14.884559 32 1 0 5.304558 7.926586 0.467666 33 1 0 4.782976 5.062245 3.440709 34 1 0 1.208552 6.316018 3.197979 35 1 0 -0.322905 10.007709 1.702521 36 1 0 2.610355 8.911939 6.611948 37 1 0 1.565326 4.610403 9.952546 38 1 0 1.218629 5.362669 12.014554 39 1 0 0.582369 6.219971 14.224886 40 1 0 0.592378 10.235404 12.683348 41 1 0 1.230113 9.364506 10.447083 42 1 0 4.696440 8.585366 4.955139 43 1 0 5.025832 6.915854 5.490029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.043869 0.000000 3 F 5.683798 5.442527 0.000000 4 O 2.793983 4.937782 4.250133 0.000000 5 H 2.766320 4.447653 4.574004 0.966056 0.000000 6 N 6.839640 5.609763 5.608187 4.199941 4.789679 7 N 6.513786 5.387149 3.607193 4.009663 4.662898 8 N 5.315011 5.451424 3.712375 2.862687 3.644857 9 N 2.599491 7.610470 4.763136 4.200357 4.221856 10 N 9.349499 14.560860 11.585702 11.716020 11.600709 11 C 7.264802 5.457375 4.844126 4.599609 5.189199 12 C 5.575236 5.579115 4.981117 3.042010 3.758395 13 C 4.282352 5.815605 3.000009 2.350442 3.197531 14 C 3.332858 4.913535 2.865271 1.408781 1.947179 15 C 4.526746 3.619686 2.368462 2.463297 2.521477 16 C 5.023269 2.345036 3.635347 2.784931 2.488491 17 C 6.306152 1.340952 4.102610 4.171709 3.818015 18 C 7.042968 2.370150 3.637257 5.062986 4.819809 19 C 6.682881 3.599122 2.371174 4.857626 4.804482 20 C 5.541399 4.087046 1.361270 3.763938 3.875420 21 C 2.813741 5.805767 2.887547 2.392217 2.670261 22 C 1.773146 6.637874 4.201175 2.865261 2.953819 23 C 1.694109 8.361727 6.627854 4.439456 4.342106 24 C 2.558924 8.501665 6.089850 4.897498 4.839933 25 C 3.991679 9.721636 7.087090 6.355699 6.274994 26 C 4.686112 10.801079 8.442611 7.307203 7.196125 27 C 6.063733 11.972411 9.452677 8.645519 8.526592 28 C 6.766680 12.175188 9.303047 9.133358 9.029672 29 C 6.312482 11.234933 8.095455 8.398247 8.321292 30 C 5.002883 9.981461 6.897358 7.014668 6.953125 31 C 8.191091 13.481859 10.544425 10.557693 10.446899 32 H 8.308306 5.747912 5.412254 5.616722 6.145267 33 H 5.014963 5.959166 5.580553 2.736548 3.448639 34 H 4.732724 2.553307 4.532450 2.435151 1.993044 35 H 8.020815 2.603365 4.540896 6.104237 5.796543 36 H 3.761011 6.100351 2.220444 3.374408 3.635124 37 H 2.427622 9.122177 7.695558 5.212460 5.070395 38 H 4.398881 10.842321 8.830523 7.153560 7.031801 39 H 6.753506 12.831914 10.480744 9.432485 9.299165 40 H 7.146511 11.588768 8.223627 9.028058 8.963393 41 H 4.949867 9.307286 5.951988 6.578074 6.547838 42 H 4.945257 6.221384 2.334502 3.301977 4.058874 43 H 3.937270 6.708440 3.895741 2.527625 3.468791 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188191 1.350163 0.000000 9 N 8.018074 6.940977 6.044178 0.000000 10 N 15.576210 14.365745 13.545192 7.600341 0.000000 11 C 1.358540 1.319561 2.078142 8.015711 15.527181 12 C 1.317691 2.206791 1.347876 6.809524 14.337061 13 C 3.591898 2.425581 1.438857 4.692012 12.129739 14 C 4.341748 3.388172 2.480069 3.777719 11.368114 15 C 4.474969 3.300292 2.944886 4.634043 12.039348 16 C 4.437530 3.837756 3.546028 5.558045 12.881115 17 C 5.136769 4.459590 4.535029 6.597475 13.660073 18 C 5.853589 4.691677 5.037130 6.835556 13.624110 19 C 5.823337 4.212081 4.584699 6.115456 12.861888 20 C 5.181587 3.488362 3.577046 5.029178 12.086129 21 C 5.770230 4.601813 3.773324 2.380752 9.926289 22 C 6.750737 5.847265 4.862756 1.337728 8.896222 23 C 8.486080 7.991172 6.839471 2.305476 7.769478 24 C 8.885159 8.033726 7.020517 1.343068 6.858935 25 C 10.306412 9.338581 8.381902 2.436507 5.387967 26 C 11.306273 10.506049 9.469182 3.717170 4.829524 27 C 12.623664 11.725421 10.734703 4.856926 3.506739 28 C 13.028755 11.907271 11.034027 5.057773 2.591638 29 C 12.177600 10.895921 10.121783 4.210667 3.510943 30 C 10.808692 9.576295 8.771976 2.826154 4.832436 31 C 14.432188 13.257169 12.415245 6.455615 1.161741 32 H 2.150368 2.097917 3.120150 8.961882 16.437473 33 H 2.148326 3.233179 2.134741 6.601876 14.036991 34 H 4.236640 4.185634 3.656933 5.768939 13.120196 35 H 6.702413 5.604428 6.056274 7.739218 14.256902 36 H 6.277314 4.756589 4.184959 2.556007 9.717142 37 H 9.207679 8.891700 7.688186 3.342602 7.710637 38 H 11.154347 10.566707 9.443487 4.076651 5.629270 39 H 13.424548 12.632397 11.593701 5.821872 3.485340 40 H 12.673681 11.239509 10.571975 4.848570 3.492455 41 H 10.208100 8.825582 8.126597 2.457722 5.653615 42 H 4.201827 2.486962 2.048620 4.799110 12.003402 43 H 3.982948 3.226779 2.077884 4.591569 11.860095 11 12 13 14 15 11 C 0.000000 12 C 2.085267 0.000000 13 C 3.460650 2.519503 0.000000 14 C 4.318442 3.263430 1.545895 0.000000 15 C 4.168183 3.763576 2.559403 1.568655 0.000000 16 C 4.316803 3.944186 3.584509 2.569126 1.398089 17 C 4.808867 4.940836 4.730877 3.843502 2.403701 18 C 5.218559 5.711467 5.120504 4.373579 2.804939 19 C 5.039270 5.534107 4.427667 3.841557 2.395857 20 C 4.518341 4.643688 3.158850 2.585881 1.395286 21 C 5.670132 4.648392 2.503290 1.474384 2.423593 22 C 6.838091 5.534668 3.588506 2.569470 3.608177 23 C 8.841255 7.206785 5.661575 4.739457 5.837296 24 C 9.034431 7.626366 5.704761 4.793912 5.750596 25 C 10.395168 9.050841 7.021510 6.159803 7.021057 26 C 11.506918 10.022761 8.140776 7.297819 8.235357 27 C 12.770312 11.344370 9.374605 8.554783 9.427432 28 C 13.031994 11.782343 9.633805 8.835314 9.574598 29 C 12.067185 10.973829 8.713464 7.926796 8.557756 30 C 10.725337 9.603731 7.373903 6.554408 7.228788 31 C 14.404245 13.189971 11.005226 10.228928 10.926990 32 H 1.081414 3.128934 4.447387 5.275429 4.920123 33 H 3.145842 1.080363 2.851811 3.372165 4.157422 34 H 4.449045 3.697558 3.809699 2.792478 2.177766 35 H 6.026478 6.681399 6.197604 5.455246 3.887134 36 H 5.949918 5.257950 2.908237 2.192955 2.668054 37 H 9.670413 7.928129 6.575491 5.685832 6.798135 38 H 11.481741 9.858492 8.182879 7.346905 8.379034 39 H 13.640900 12.132026 10.256113 9.445344 10.363285 40 H 12.455094 11.512658 9.165247 8.418528 8.925688 41 H 10.014768 9.054917 6.735253 5.936327 6.485064 42 H 3.735539 3.333863 1.088345 2.173361 2.829472 43 H 4.103985 2.775229 1.093435 2.149227 3.492612 16 17 18 19 20 16 C 0.000000 17 C 1.387097 0.000000 18 C 2.431183 1.398571 0.000000 19 C 2.760503 2.369194 1.373465 0.000000 20 C 2.402347 2.746170 2.396044 1.363709 0.000000 21 C 3.542641 4.680480 4.979546 4.247198 2.984840 22 C 4.480308 5.651335 6.068685 5.451773 4.276342 23 C 6.417833 7.603504 8.198524 7.748666 6.647597 24 C 6.524588 7.605778 7.968793 7.354614 6.287370 25 C 7.826023 8.816680 9.056891 8.385339 7.394362 26 C 8.952703 9.978395 10.311107 9.707064 8.709250 27 C 10.174633 11.136639 11.376737 10.731394 9.788985 28 C 10.407328 11.268032 11.336517 10.601943 9.738534 29 C 9.461643 10.259154 10.213547 9.410336 8.586571 30 C 8.137462 8.993484 9.017897 8.230608 7.338966 31 C 11.765742 12.577795 12.583770 11.831652 11.019927 32 H 4.972432 5.202333 5.463225 5.359409 5.074207 33 H 4.269638 5.409506 6.327692 6.200855 5.229291 34 H 1.083506 2.127297 3.396753 3.842244 3.400797 35 H 3.399029 2.148706 1.088759 2.172324 3.395063 36 H 3.945930 4.866217 4.853910 3.889846 2.678976 37 H 7.271694 8.460407 9.134392 8.756966 7.674703 38 H 9.002029 10.096218 10.567851 10.048780 9.009878 39 H 11.060292 12.045934 12.346022 11.741825 10.789211 40 H 9.874400 10.573978 10.387000 9.523212 8.788375 41 H 7.464913 8.253882 8.165255 7.306535 6.451147 42 H 4.056428 5.017447 5.109363 4.174556 2.919200 43 H 4.449255 5.687979 6.162786 5.478964 4.174447 21 22 23 24 25 21 C 0.000000 22 C 1.386047 0.000000 23 C 3.802738 2.431952 0.000000 24 C 3.535468 2.226000 1.396025 0.000000 25 C 4.808837 3.604082 2.549270 1.471222 0.000000 26 C 6.029833 4.733199 3.021038 2.508790 1.400763 27 C 7.225032 5.988094 4.404948 3.777578 2.421310 28 C 7.416228 6.330031 5.216753 4.267321 2.796332 29 C 6.467231 5.541796 4.964585 3.756595 2.421118 30 C 5.102393 4.157499 3.788147 2.477829 1.401177 31 C 8.795061 7.743678 6.621584 5.697199 4.226229 32 H 6.596225 7.815546 9.876387 10.024256 11.364710 33 H 4.660837 5.300290 6.661122 7.253271 8.699427 34 H 3.872349 4.588716 6.230898 6.568073 7.935975 35 H 6.003722 7.046742 9.118960 8.854481 9.876915 36 H 1.084979 2.090787 4.467326 3.874967 4.926013 37 H 4.849065 3.494588 1.081304 2.232283 2.938954 38 H 6.215549 4.850918 2.717262 2.745834 2.165293 39 H 8.162976 6.880050 5.062281 4.655096 3.405640 40 H 6.945825 6.181978 5.909854 4.625214 3.405661 41 H 4.464707 3.760730 4.057235 2.663968 2.146323 42 H 2.704363 3.912898 6.134323 5.938270 7.129245 43 H 2.783018 3.517717 5.265556 5.430648 6.743392 26 27 28 29 30 26 C 0.000000 27 C 1.385286 0.000000 28 C 2.410197 1.400813 0.000000 29 C 2.788590 2.425970 1.401015 0.000000 30 C 2.415065 2.789030 2.410389 1.384975 0.000000 31 C 3.716679 2.450573 1.429898 2.453109 3.718274 32 H 12.508397 13.754822 13.967010 12.958110 11.631109 33 H 9.558375 10.909049 11.463451 10.764570 9.394341 34 H 8.948635 10.227153 10.600869 9.768029 8.422837 35 H 11.126638 12.143421 12.047350 10.907911 9.770041 36 H 6.254509 7.322545 7.308282 6.212515 4.915975 37 H 2.890877 4.223890 5.270368 5.303287 4.312508 38 H 1.085023 2.130240 3.386311 3.873491 3.405616 39 H 2.148550 1.084564 2.156156 3.407494 3.873572 40 H 3.873264 3.407474 2.156270 1.084693 2.148306 41 H 3.393161 3.873212 3.397794 2.148302 1.084273 42 H 8.332404 9.480092 9.589319 8.568321 7.283828 43 H 7.752956 9.001895 9.360302 8.547844 7.223799 31 32 33 34 35 31 C 0.000000 32 H 15.324853 0.000000 33 H 12.882414 4.161188 0.000000 34 H 11.986945 5.179363 3.795704 0.000000 35 H 13.248983 6.125707 7.317714 4.267357 0.000000 36 H 8.623933 6.780992 5.440329 4.512100 5.822989 37 H 6.602775 10.721094 7.277461 6.975714 10.037890 38 H 4.578923 12.513957 9.290083 8.867975 11.414498 39 H 2.669963 14.644887 11.631161 11.045090 13.113966 40 H 2.673772 13.295043 11.390745 10.281707 11.021259 41 H 4.598451 10.874625 8.956649 7.864048 8.904658 42 H 10.910904 4.576157 3.835801 4.516958 6.147878 43 H 10.733989 5.130633 2.773907 4.492763 7.246638 36 37 38 39 40 36 H 0.000000 37 H 5.545709 0.000000 38 H 6.612290 2.222157 0.000000 39 H 8.325638 4.670097 2.454661 0.000000 40 H 6.533429 6.328076 4.958127 4.301179 0.000000 41 H 4.100993 4.791496 4.297884 4.957769 2.483154 42 H 2.683918 7.111840 8.503898 10.413879 8.904559 43 H 3.328300 6.099529 7.712108 9.824782 9.078478 41 42 43 41 H 0.000000 42 H 6.540942 0.000000 43 H 6.706397 1.783781 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179435 0.0584216 0.0553560 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3625013258 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.000244 -0.000129 0.000055 Rot= 1.000000 0.000002 -0.000001 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36897147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1144. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1911 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2495 1708. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606685 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000591 0.000000178 0.000005154 2 9 -0.000000790 -0.000001783 -0.000001748 3 9 -0.000002837 -0.000003309 -0.000001465 4 8 -0.000004692 -0.000006766 0.000001594 5 1 0.000003331 0.000000879 -0.000000813 6 7 -0.000000869 -0.000001196 -0.000004260 7 7 0.000000370 -0.000002226 -0.000002493 8 7 -0.000000431 -0.000003244 -0.000000463 9 7 0.000001346 -0.000000508 -0.000000863 10 7 0.000000806 -0.000000050 0.000001058 11 6 0.000000251 0.000006221 -0.000001254 12 6 -0.000000165 0.000002979 0.000003194 13 6 -0.000000936 -0.000002950 0.000003635 14 6 -0.000009391 0.000018205 -0.000003985 15 6 0.000006074 -0.000012578 0.000003962 16 6 0.000000810 0.000004544 -0.000004001 17 6 -0.000000263 0.000002121 0.000002031 18 6 -0.000001750 -0.000000545 -0.000000507 19 6 -0.000001119 -0.000001773 0.000002313 20 6 0.000003795 0.000004719 0.000000729 21 6 0.000001422 -0.000006552 -0.000001893 22 6 0.000002388 0.000001997 0.000000302 23 6 0.000001374 -0.000000244 -0.000008006 24 6 -0.000000857 0.000001497 0.000006580 25 6 0.000000566 0.000002143 -0.000000398 26 6 0.000001782 -0.000001506 -0.000004436 27 6 -0.000000443 0.000003067 0.000004405 28 6 0.000001808 -0.000003139 -0.000002788 29 6 -0.000000687 0.000002088 0.000003316 30 6 0.000001976 -0.000004793 -0.000002218 31 6 0.000000287 0.000000114 0.000001060 32 1 -0.000000584 0.000000001 -0.000001420 33 1 -0.000000581 0.000001013 0.000001646 34 1 -0.000001653 0.000000036 0.000002439 35 1 -0.000001063 -0.000000768 0.000000496 36 1 -0.000002204 0.000001400 0.000000238 37 1 0.000000745 -0.000001045 0.000000019 38 1 0.000000395 -0.000000076 0.000000277 39 1 0.000000974 -0.000000092 -0.000000086 40 1 0.000000517 -0.000000777 0.000000188 41 1 0.000000175 0.000000272 -0.000000309 42 1 0.000000108 0.000001186 -0.000001345 43 1 0.000000609 0.000001261 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018205 RMS 0.000003226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010095 RMS 0.000001544 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= -3.59D-09 DEPred=-2.55D-09 R= 1.41D+00 Trust test= 1.41D+00 RLast= 9.80D-04 DXMaxT set to 8.48D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00076 0.00326 0.00404 0.00886 0.01088 Eigenvalues --- 0.01263 0.01504 0.01548 0.01715 0.01793 Eigenvalues --- 0.01810 0.01857 0.02026 0.02048 0.02069 Eigenvalues --- 0.02075 0.02083 0.02137 0.02143 0.02178 Eigenvalues --- 0.02182 0.02192 0.02208 0.02215 0.02220 Eigenvalues --- 0.02280 0.02310 0.02364 0.02431 0.02494 Eigenvalues --- 0.02518 0.02591 0.02808 0.03659 0.04823 Eigenvalues --- 0.05525 0.06298 0.06391 0.07251 0.07784 Eigenvalues --- 0.08050 0.08233 0.09544 0.12797 0.13365 Eigenvalues --- 0.15593 0.15852 0.15956 0.15978 0.15987 Eigenvalues --- 0.16001 0.16003 0.16009 0.16026 0.16158 Eigenvalues --- 0.16457 0.17691 0.20761 0.21549 0.22051 Eigenvalues --- 0.22644 0.22968 0.23489 0.23577 0.23802 Eigenvalues --- 0.23987 0.24174 0.24492 0.24916 0.25029 Eigenvalues --- 0.25032 0.25048 0.25581 0.25879 0.25980 Eigenvalues --- 0.27880 0.29069 0.31585 0.33391 0.34283 Eigenvalues --- 0.34666 0.34830 0.34951 0.35233 0.35328 Eigenvalues --- 0.35369 0.35398 0.35473 0.35537 0.35715 Eigenvalues --- 0.35849 0.35899 0.36511 0.37277 0.39499 Eigenvalues --- 0.40619 0.40753 0.41581 0.41824 0.42470 Eigenvalues --- 0.43469 0.43903 0.44689 0.45544 0.46199 Eigenvalues --- 0.46497 0.46718 0.46967 0.47792 0.48904 Eigenvalues --- 0.49697 0.50878 0.51753 0.52408 0.53860 Eigenvalues --- 0.54323 0.55139 0.55412 0.56773 0.59361 Eigenvalues --- 0.61504 0.72246 1.26828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.64370145D-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: 2.17298 -1.17298 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030085 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 -0.00000 0.00002 -0.00000 0.00002 3.35078 R2 3.20140 -0.00001 -0.00000 -0.00001 -0.00001 3.20139 R3 2.53403 0.00000 -0.00001 0.00000 -0.00000 2.53403 R4 2.57243 -0.00000 0.00002 -0.00001 0.00001 2.57244 R5 1.82558 -0.00000 -0.00002 0.00000 -0.00001 1.82557 R6 2.66221 0.00001 0.00004 0.00000 0.00004 2.66225 R7 2.56727 0.00000 0.00001 0.00000 0.00001 2.56728 R8 2.49007 0.00001 -0.00001 0.00001 -0.00000 2.49007 R9 2.55144 0.00000 0.00001 0.00000 0.00001 2.55144 R10 2.49361 -0.00000 -0.00001 0.00000 -0.00001 2.49360 R11 2.54712 -0.00000 0.00001 -0.00000 0.00000 2.54712 R12 2.71905 0.00000 -0.00001 0.00000 -0.00000 2.71904 R13 2.52794 0.00000 -0.00001 0.00000 -0.00000 2.52794 R14 2.53803 0.00000 -0.00000 0.00000 -0.00000 2.53803 R15 2.19537 0.00000 0.00000 -0.00000 0.00000 2.19537 R16 2.04358 0.00000 -0.00000 0.00000 -0.00000 2.04357 R17 2.04159 0.00000 -0.00000 0.00000 -0.00000 2.04159 R18 2.92132 0.00000 -0.00001 0.00001 0.00000 2.92132 R19 2.05667 0.00000 -0.00000 0.00000 -0.00000 2.05667 R20 2.06629 0.00000 -0.00000 0.00000 -0.00000 2.06629 R21 2.96433 -0.00001 -0.00004 -0.00002 -0.00006 2.96427 R22 2.78618 -0.00000 0.00001 -0.00000 0.00001 2.78619 R23 2.64201 -0.00000 -0.00000 -0.00000 -0.00000 2.64200 R24 2.63671 -0.00000 0.00000 0.00000 0.00001 2.63671 R25 2.62123 -0.00000 0.00000 -0.00000 0.00000 2.62123 R26 2.04753 -0.00000 -0.00000 0.00000 -0.00000 2.04753 R27 2.64292 -0.00000 0.00000 -0.00000 0.00000 2.64292 R28 2.59547 0.00000 0.00001 -0.00000 0.00001 2.59548 R29 2.05746 -0.00000 -0.00000 -0.00000 -0.00000 2.05746 R30 2.57704 -0.00000 -0.00000 -0.00000 -0.00000 2.57703 R31 2.61925 -0.00000 -0.00001 0.00000 -0.00001 2.61924 R32 2.05031 0.00000 -0.00000 0.00000 0.00000 2.05031 R33 2.63811 0.00000 0.00000 0.00000 0.00000 2.63811 R34 2.04337 0.00000 -0.00000 0.00000 -0.00000 2.04337 R35 2.78021 -0.00000 0.00000 -0.00000 0.00000 2.78021 R36 2.64706 -0.00000 0.00000 -0.00000 0.00000 2.64706 R37 2.64784 -0.00000 0.00001 -0.00000 0.00000 2.64784 R38 2.61781 0.00000 -0.00000 0.00000 0.00000 2.61781 R39 2.05040 -0.00000 -0.00001 0.00000 -0.00000 2.05039 R40 2.64715 -0.00000 0.00000 -0.00000 0.00000 2.64715 R41 2.04953 -0.00000 -0.00000 0.00000 -0.00000 2.04953 R42 2.64753 -0.00000 0.00000 -0.00000 0.00000 2.64754 R43 2.70211 0.00000 -0.00001 0.00000 -0.00000 2.70211 R44 2.61722 0.00000 -0.00001 0.00000 -0.00000 2.61722 R45 2.04977 -0.00000 -0.00000 -0.00000 -0.00000 2.04977 R46 2.04898 0.00000 -0.00000 0.00000 -0.00000 2.04898 A1 1.55421 0.00000 -0.00001 0.00000 -0.00000 1.55420 A2 1.89752 -0.00000 -0.00001 0.00000 -0.00001 1.89751 A3 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A4 1.78415 0.00000 -0.00000 0.00000 0.00000 1.78416 A5 1.91559 -0.00000 0.00000 -0.00000 -0.00000 1.91558 A6 2.10857 0.00000 -0.00001 0.00000 -0.00001 2.10856 A7 2.25806 -0.00000 0.00001 -0.00000 0.00001 2.25807 A8 1.95947 0.00000 0.00000 0.00000 0.00001 1.95947 A9 2.01257 -0.00000 0.00000 -0.00000 -0.00000 2.01257 A10 2.15029 0.00000 0.00000 -0.00000 -0.00000 2.15029 A11 2.12031 0.00000 -0.00000 0.00001 0.00000 2.12031 A12 1.92592 0.00000 -0.00000 0.00000 0.00000 1.92592 A13 2.21584 0.00000 0.00001 0.00000 0.00001 2.21585 A14 2.14143 -0.00000 -0.00001 -0.00001 -0.00001 2.14141 A15 1.96063 0.00000 -0.00001 0.00000 -0.00000 1.96063 A16 1.87631 -0.00000 0.00001 -0.00001 -0.00000 1.87631 A17 1.91159 0.00000 0.00001 0.00000 0.00001 1.91160 A18 1.91934 0.00000 0.00000 -0.00000 0.00000 1.91934 A19 1.88157 -0.00000 -0.00001 0.00001 -0.00000 1.88156 A20 1.91439 -0.00000 -0.00000 -0.00000 -0.00000 1.91439 A21 1.83802 0.00000 -0.00003 0.00001 -0.00002 1.83800 A22 1.94668 -0.00000 0.00001 -0.00001 -0.00000 1.94668 A23 1.95686 -0.00000 -0.00003 0.00000 -0.00002 1.95684 A24 1.92894 -0.00000 0.00002 -0.00001 0.00002 1.92895 A25 1.95364 -0.00000 -0.00000 -0.00001 -0.00002 1.95362 A26 1.84204 0.00000 0.00002 0.00002 0.00005 1.84208 A27 2.09228 0.00001 0.00002 0.00000 0.00002 2.09230 A28 2.11845 -0.00000 -0.00001 -0.00000 -0.00001 2.11844 A29 2.07060 -0.00000 -0.00001 -0.00000 -0.00001 2.07059 A30 2.08247 0.00000 0.00000 0.00000 0.00001 2.08247 A31 2.13263 -0.00000 -0.00001 -0.00000 -0.00001 2.13262 A32 2.06561 0.00000 0.00001 0.00000 0.00001 2.06562 A33 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A34 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A35 2.12159 -0.00000 -0.00000 -0.00000 -0.00000 2.12159 A36 2.04980 -0.00000 0.00001 -0.00001 0.00000 2.04981 A37 2.07660 -0.00000 -0.00001 0.00000 -0.00000 2.07660 A38 2.15407 0.00000 -0.00000 0.00000 0.00000 2.15408 A39 2.13240 0.00000 -0.00002 0.00001 -0.00001 2.13239 A40 2.06736 -0.00000 -0.00002 0.00000 -0.00001 2.06735 A41 2.11106 0.00000 -0.00001 0.00001 -0.00000 2.11106 A42 2.10378 -0.00000 0.00003 -0.00001 0.00002 2.10380 A43 2.23122 0.00000 -0.00001 0.00001 0.00000 2.23122 A44 2.04400 -0.00000 -0.00000 0.00000 -0.00000 2.04400 A45 2.00786 -0.00000 0.00001 -0.00001 0.00000 2.00786 A46 1.96540 -0.00000 -0.00000 -0.00000 -0.00000 1.96540 A47 2.18979 -0.00000 -0.00001 0.00000 -0.00000 2.18979 A48 2.12683 0.00000 0.00001 -0.00000 0.00000 2.12684 A49 1.94505 0.00000 0.00001 0.00000 0.00001 1.94506 A50 2.10143 -0.00000 -0.00001 -0.00000 -0.00001 2.10142 A51 2.23666 -0.00000 -0.00000 0.00000 -0.00000 2.23666 A52 2.00058 -0.00000 -0.00000 -0.00000 -0.00001 2.00058 A53 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A54 2.19040 0.00000 0.00000 0.00000 0.00001 2.19040 A55 2.12452 0.00000 0.00001 -0.00000 0.00001 2.12452 A56 2.08056 -0.00000 -0.00000 0.00000 -0.00000 2.08055 A57 2.07811 0.00000 -0.00000 0.00000 -0.00000 2.07811 A58 2.10668 -0.00000 0.00000 -0.00000 0.00000 2.10668 A59 2.10553 0.00000 0.00001 0.00000 0.00001 2.10554 A60 2.07095 -0.00000 -0.00001 0.00000 -0.00001 2.07094 A61 2.09060 -0.00000 0.00000 -0.00000 0.00000 2.09060 A62 2.10154 0.00000 -0.00000 -0.00000 -0.00000 2.10153 A63 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A64 2.09370 0.00000 -0.00000 0.00000 0.00000 2.09370 A65 2.09307 -0.00000 -0.00000 -0.00000 -0.00000 2.09307 A66 2.09641 -0.00000 0.00000 -0.00000 0.00000 2.09641 A67 2.09101 -0.00000 -0.00000 -0.00000 -0.00000 2.09101 A68 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A69 2.10141 0.00000 -0.00000 0.00000 -0.00000 2.10141 A70 2.10627 0.00000 0.00000 0.00000 0.00000 2.10627 A71 2.07493 -0.00000 -0.00000 0.00000 -0.00000 2.07493 A72 2.10199 -0.00000 -0.00000 -0.00000 -0.00000 2.10199 A73 3.14028 -0.00000 -0.00001 0.00000 -0.00001 3.14027 A74 3.14138 0.00000 -0.00000 0.00000 0.00000 3.14138 D1 -0.00416 0.00000 -0.00004 0.00009 0.00004 -0.00411 D2 3.08634 0.00000 -0.00005 0.00008 0.00003 3.08636 D3 -0.00259 -0.00000 0.00005 -0.00009 -0.00004 -0.00263 D4 3.12934 -0.00000 0.00007 -0.00003 0.00004 3.12938 D5 -2.88580 -0.00000 -0.00009 0.00004 -0.00004 -2.88585 D6 -0.79285 -0.00000 -0.00007 0.00003 -0.00004 -0.79289 D7 1.26875 0.00000 -0.00005 0.00005 0.00000 1.26875 D8 0.00295 -0.00000 -0.00001 -0.00001 -0.00002 0.00293 D9 3.13751 -0.00000 0.00001 -0.00001 -0.00000 3.13751 D10 -0.00590 0.00000 -0.00000 0.00003 0.00002 -0.00588 D11 3.13454 0.00000 0.00000 -0.00000 0.00000 3.13454 D12 -0.00483 0.00000 -0.00002 0.00003 0.00001 -0.00482 D13 -3.10349 -0.00000 -0.00004 0.00002 -0.00002 -3.10352 D14 0.00114 0.00000 0.00002 -0.00001 0.00001 0.00115 D15 -3.13355 -0.00000 0.00000 -0.00001 -0.00001 -3.13356 D16 0.00714 -0.00000 0.00002 -0.00004 -0.00002 0.00712 D17 -3.13336 -0.00000 0.00001 -0.00001 0.00000 -3.13336 D18 3.10103 -0.00000 0.00004 -0.00003 0.00001 3.10104 D19 -0.03947 0.00000 0.00003 -0.00000 0.00003 -0.03943 D20 1.78448 0.00000 0.00002 0.00002 0.00004 1.78452 D21 -0.32936 0.00000 0.00001 0.00002 0.00004 -0.32932 D22 -2.40838 0.00000 0.00001 0.00003 0.00004 -2.40834 D23 -1.30484 -0.00000 -0.00000 0.00001 0.00001 -1.30484 D24 2.86451 -0.00000 -0.00001 0.00002 0.00001 2.86451 D25 0.78548 0.00000 -0.00001 0.00002 0.00001 0.78549 D26 0.01000 -0.00000 0.00002 -0.00006 -0.00003 0.00997 D27 -3.08259 -0.00000 0.00003 -0.00005 -0.00002 -3.08261 D28 -0.01229 -0.00000 0.00002 -0.00002 -0.00000 -0.01229 D29 3.14085 0.00000 -0.00003 0.00001 -0.00001 3.14083 D30 1.14395 0.00000 -0.00005 0.00002 -0.00002 1.14393 D31 -0.96071 0.00000 -0.00006 0.00004 -0.00002 -0.96072 D32 -3.00852 -0.00000 -0.00010 0.00003 -0.00007 -3.00859 D33 -3.05028 0.00000 -0.00004 0.00002 -0.00002 -3.05031 D34 1.12825 0.00000 -0.00005 0.00003 -0.00002 1.12823 D35 -0.91956 -0.00000 -0.00009 0.00002 -0.00008 -0.91964 D36 -0.96376 0.00000 -0.00005 0.00002 -0.00003 -0.96379 D37 -3.06842 0.00000 -0.00006 0.00003 -0.00002 -3.06844 D38 1.16696 -0.00000 -0.00010 0.00002 -0.00008 1.16688 D39 -0.05631 -0.00000 -0.00002 -0.00000 -0.00003 -0.05634 D40 -3.13161 -0.00000 -0.00001 -0.00001 -0.00002 -3.13163 D41 1.98216 0.00000 -0.00004 -0.00001 -0.00004 1.98212 D42 -1.09313 0.00000 -0.00002 -0.00002 -0.00004 -1.09317 D43 -2.18562 -0.00000 -0.00001 -0.00001 -0.00003 -2.18564 D44 1.02228 -0.00000 0.00000 -0.00003 -0.00002 1.02226 D45 0.09797 0.00000 0.00012 0.00007 0.00019 0.09816 D46 -3.02639 0.00000 0.00007 0.00005 0.00012 -3.02627 D47 -1.96321 0.00000 0.00017 0.00007 0.00024 -1.96296 D48 1.19562 0.00000 0.00013 0.00005 0.00018 1.19579 D49 2.22070 0.00000 0.00013 0.00007 0.00020 2.22090 D50 -0.90366 0.00000 0.00009 0.00005 0.00014 -0.90352 D51 -3.10210 -0.00000 0.00001 -0.00002 -0.00001 -3.10210 D52 -0.03741 0.00000 0.00002 0.00001 0.00004 -0.03737 D53 -0.02500 -0.00000 -0.00000 -0.00001 -0.00001 -0.02501 D54 3.03969 0.00000 0.00001 0.00002 0.00003 3.03972 D55 0.06413 0.00000 0.00001 -0.00002 -0.00001 0.06412 D56 -3.12472 0.00000 -0.00005 0.00005 0.00000 -3.12472 D57 -3.01196 -0.00000 0.00002 -0.00003 -0.00001 -3.01197 D58 0.08237 0.00000 -0.00003 0.00004 0.00001 0.08238 D59 -3.14018 -0.00000 0.00001 -0.00000 0.00001 -3.14017 D60 -0.06779 -0.00000 0.00003 -0.00002 0.00001 -0.06778 D61 0.07536 -0.00000 0.00000 -0.00003 -0.00003 0.07533 D62 -3.13544 -0.00000 0.00002 -0.00005 -0.00003 -3.13547 D63 -3.10995 0.00000 0.00000 0.00000 0.00000 -3.10995 D64 0.10792 0.00000 -0.00002 0.00001 -0.00002 0.10790 D65 0.10170 0.00000 -0.00002 0.00002 -0.00000 0.10170 D66 -2.96362 0.00000 -0.00004 0.00002 -0.00002 -2.96364 D67 -0.04350 0.00000 -0.00002 0.00002 -0.00001 -0.04351 D68 3.01815 0.00000 0.00001 0.00001 0.00002 3.01816 D69 3.04514 0.00000 -0.00001 0.00003 0.00002 3.04516 D70 -0.04800 -0.00000 0.00005 -0.00004 0.00000 -0.04800 D71 0.08377 -0.00000 -0.00004 -0.00002 -0.00005 0.08372 D72 -3.11336 -0.00000 -0.00004 -0.00003 -0.00007 -3.11344 D73 -3.07475 -0.00000 0.00001 0.00000 0.00001 -3.07474 D74 0.01130 -0.00000 0.00000 -0.00001 -0.00001 0.01129 D75 0.00901 0.00000 -0.00005 0.00009 0.00004 0.00904 D76 3.13831 0.00000 -0.00001 0.00005 0.00005 3.13836 D77 -3.12198 -0.00000 -0.00007 0.00001 -0.00005 -3.12204 D78 0.00732 -0.00000 -0.00002 -0.00002 -0.00004 0.00727 D79 -3.05920 -0.00000 -0.00050 -0.00003 -0.00053 -3.05973 D80 0.08175 -0.00000 -0.00050 -0.00002 -0.00052 0.08123 D81 0.09528 -0.00000 -0.00055 0.00001 -0.00054 0.09474 D82 -3.04696 -0.00000 -0.00055 0.00001 -0.00053 -3.04749 D83 -3.13857 -0.00000 -0.00001 0.00000 -0.00001 -3.13858 D84 0.01071 -0.00000 -0.00006 -0.00000 -0.00006 0.01065 D85 0.00367 -0.00000 -0.00002 -0.00000 -0.00002 0.00365 D86 -3.13024 -0.00000 -0.00006 -0.00000 -0.00007 -3.13030 D87 3.13887 0.00000 0.00001 -0.00000 0.00001 3.13889 D88 -0.00186 0.00000 0.00001 -0.00000 0.00001 -0.00185 D89 -0.00334 0.00000 0.00002 0.00000 0.00002 -0.00332 D90 3.13911 0.00000 0.00002 0.00000 0.00002 3.13913 D91 -0.00136 0.00000 0.00001 0.00000 0.00001 -0.00136 D92 -3.14024 -0.00000 -0.00001 0.00000 -0.00001 -3.14025 D93 3.13269 0.00000 0.00005 0.00000 0.00005 3.13274 D94 -0.00619 0.00000 0.00003 0.00000 0.00003 -0.00615 D95 -0.00131 0.00000 0.00001 0.00000 0.00001 -0.00130 D96 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D97 3.13759 0.00000 0.00002 0.00000 0.00002 3.13761 D98 -0.00265 0.00000 0.00002 0.00000 0.00002 -0.00264 D99 0.00162 -0.00000 -0.00001 -0.00000 -0.00001 0.00161 D100 -3.14075 0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D101 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D102 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D103 0.00073 0.00000 -0.00000 -0.00000 -0.00000 0.00072 D104 3.14145 -0.00000 -0.00001 0.00000 -0.00000 3.14144 D105 -3.14008 -0.00000 -0.00001 -0.00000 -0.00001 -3.14009 D106 0.00064 -0.00000 -0.00001 -0.00000 -0.00001 0.00063 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001613 0.000006 NO RMS Displacement 0.000301 0.000004 NO Predicted change in Energy=-2.292205D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190910 5.343870 7.724504 2 9 0 -0.329847 7.413620 1.480909 3 9 0 2.980094 10.161936 4.814392 4 8 0 2.742894 5.924872 5.047932 5 1 0 1.793458 5.749202 5.016917 6 7 0 5.123442 6.102657 1.592411 7 7 0 4.904691 8.157444 2.514235 8 7 0 4.748859 7.196758 3.450049 9 7 0 1.895121 7.712869 8.752964 10 7 0 -0.120631 9.175099 15.933754 11 6 0 5.127114 7.450521 1.422437 12 6 0 4.877328 5.981555 2.881235 13 6 0 4.435487 7.538592 4.812126 14 6 0 2.942352 7.316099 5.145048 15 6 0 2.031454 8.100170 4.137038 16 6 0 1.214502 7.398403 3.245545 17 6 0 0.449324 8.102407 2.327438 18 6 0 0.413329 9.500512 2.323635 19 6 0 1.258769 10.157863 3.183598 20 6 0 2.072407 9.492283 4.052328 21 6 0 2.592416 7.835243 6.479910 22 6 0 2.219768 7.112582 7.602412 23 6 0 1.741296 5.491673 9.351154 24 6 0 1.636014 6.830637 9.731924 25 6 0 1.261810 7.311136 11.071173 26 6 0 1.077671 6.430545 12.144854 27 6 0 0.721846 6.905845 13.396452 28 6 0 0.545145 8.281359 13.593978 29 6 0 0.730010 9.170805 12.527416 30 6 0 1.085353 8.685396 11.279913 31 6 0 0.177920 8.775269 14.884636 32 1 0 5.304822 7.926524 0.467819 33 1 0 4.782972 5.062317 3.440948 34 1 0 1.208593 6.315966 3.197819 35 1 0 -0.322922 10.007555 1.702154 36 1 0 2.609875 8.912027 6.611861 37 1 0 1.565797 4.610400 9.952632 38 1 0 1.217883 5.362563 12.014383 39 1 0 0.581718 6.219848 14.224733 40 1 0 0.593231 10.235441 12.683617 41 1 0 1.230898 9.364564 10.447330 42 1 0 4.696215 8.585517 4.955177 43 1 0 5.025616 6.916056 5.490205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044186 0.000000 3 F 5.683777 5.442523 0.000000 4 O 2.793973 4.937789 4.250119 0.000000 5 H 2.766458 4.447703 4.573986 0.966049 0.000000 6 N 6.839449 5.609760 5.608283 4.199910 4.789672 7 N 6.513656 5.387154 3.607323 4.009659 4.662919 8 N 5.314816 5.451403 3.712444 2.862660 3.644844 9 N 2.599496 7.610705 4.763134 4.200347 4.221893 10 N 9.349509 14.561294 11.585704 11.716008 11.600769 11 C 7.264663 5.457399 4.844256 4.599601 5.189223 12 C 5.575010 5.579103 4.981182 3.041973 3.758374 13 C 4.282159 5.815585 3.000017 2.350440 3.197526 14 C 3.332859 4.913523 2.865231 1.408803 1.947188 15 C 4.526867 3.619684 2.368460 2.463290 2.521484 16 C 5.023501 2.345034 3.635342 2.784938 2.488537 17 C 6.306423 1.340950 4.102609 4.171716 3.818059 18 C 7.043214 2.370151 3.637257 5.062990 4.819840 19 C 6.683057 3.599128 2.371175 4.857632 4.804503 20 C 5.541503 4.087036 1.361276 3.763935 3.875423 21 C 2.813745 5.805807 2.887515 2.392221 2.670253 22 C 1.773156 6.638069 4.201156 2.865254 2.953868 23 C 1.694104 8.362073 6.627834 4.439434 4.342195 24 C 2.558930 8.501984 6.089846 4.897486 4.839998 25 C 3.991686 9.721987 7.087092 6.355688 6.275054 26 C 4.686113 10.801263 8.442640 7.307186 7.196115 27 C 6.063737 11.972638 9.452702 8.645503 8.526593 28 C 6.766691 12.175591 9.303047 9.133347 9.029733 29 C 6.312497 11.235493 8.095428 8.398241 8.321411 30 C 5.002898 9.982018 6.897331 7.014665 6.953256 31 C 8.191100 13.482278 10.544423 10.557680 10.446958 32 H 8.308191 5.747949 5.412405 5.616718 6.145299 33 H 5.014669 5.959136 5.580576 2.736479 3.448576 34 H 4.732948 2.553315 4.532440 2.435150 1.993090 35 H 8.021098 2.603362 4.540900 6.104241 5.796575 36 H 3.761018 6.100316 2.220412 3.374413 3.635085 37 H 2.427612 9.122587 7.695537 5.212434 5.070501 38 H 4.398885 10.842342 8.830586 7.153550 7.031736 39 H 6.753503 12.832034 10.480781 9.432463 9.299124 40 H 7.146527 11.589453 8.223577 9.028053 8.963548 41 H 4.949887 9.307997 5.951931 6.578077 6.548030 42 H 4.945099 6.221349 2.334521 3.301984 4.058878 43 H 3.936931 6.708428 3.895718 2.527622 3.468774 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188192 1.350166 0.000000 9 N 8.018002 6.940958 6.044096 0.000000 10 N 15.576081 14.365687 13.545060 7.600336 0.000000 11 C 1.358544 1.319559 2.078144 8.015687 15.527115 12 C 1.317689 2.206791 1.347876 6.809421 14.336895 13 C 3.591901 2.425578 1.438856 4.691912 12.129591 14 C 4.341753 3.388187 2.480066 3.777722 11.368110 15 C 4.474994 3.300343 2.944894 4.634152 12.039494 16 C 4.437524 3.837767 3.546006 5.558219 12.881377 17 C 5.136793 4.459621 4.535026 6.597686 13.660430 18 C 5.853654 4.691748 5.037153 6.835763 13.624476 19 C 5.823424 4.212182 4.584743 6.115618 12.862155 20 C 5.181657 3.488461 3.577090 5.029287 12.086285 21 C 5.770233 4.601848 3.773323 2.380750 9.926278 22 C 6.750658 5.847229 4.862664 1.337726 8.896218 23 C 8.485889 7.991049 6.839283 2.305473 7.769492 24 C 8.885031 8.033660 7.020385 1.343068 6.858935 25 C 10.306287 9.338523 8.381773 2.436507 5.387967 26 C 11.306185 10.506050 9.469125 3.717189 4.829520 27 C 12.623571 11.725414 10.734636 4.856938 3.506734 28 C 13.028628 11.907212 11.033896 5.057769 2.591637 29 C 12.177442 10.895809 10.121591 4.210647 3.510946 30 C 10.808533 9.576178 8.771778 2.826129 4.832436 31 C 14.432058 13.257107 12.415110 6.455608 1.161742 32 H 2.150371 2.097916 3.120152 8.961883 16.437446 33 H 2.148329 3.233176 2.134733 6.601714 14.036755 34 H 4.236611 4.185626 3.656897 5.769082 13.120424 35 H 6.702473 5.604492 6.056292 7.739459 14.257360 36 H 6.277376 4.756691 4.185027 2.556008 9.717127 37 H 9.207440 8.891540 7.687959 3.342599 7.710663 38 H 11.154310 10.566774 9.443510 4.076695 5.629256 39 H 13.424475 12.632424 11.593672 5.821889 3.485334 40 H 12.673498 11.239354 10.571737 4.848538 3.492465 41 H 10.207914 8.825411 8.126338 2.457674 5.653616 42 H 4.201822 2.486947 2.048618 4.799045 12.003281 43 H 3.982961 3.226772 2.077889 4.591352 11.859800 11 12 13 14 15 11 C 0.000000 12 C 2.085269 0.000000 13 C 3.460650 2.519509 0.000000 14 C 4.318459 3.263432 1.545896 0.000000 15 C 4.168239 3.763585 2.559392 1.568625 0.000000 16 C 4.316824 3.944170 3.584491 2.569115 1.398087 17 C 4.808919 4.940843 4.730862 3.843487 2.403704 18 C 5.218658 5.711502 5.120495 4.373555 2.804945 19 C 5.039393 5.534161 4.427666 3.841531 2.395870 20 C 4.518446 4.643732 3.158852 2.585850 1.395289 21 C 5.670162 4.648381 2.503281 1.474389 2.423616 22 C 6.838052 5.534560 3.588397 2.569472 3.608269 23 C 8.841121 7.206562 5.661389 4.739451 5.837418 24 C 9.034357 7.626204 5.704618 4.793916 5.750724 25 C 10.395101 9.050682 7.021370 6.159806 7.021193 26 C 11.506892 10.022656 8.140737 7.297844 8.235439 27 C 12.770282 11.344256 9.374549 8.554802 9.427525 28 C 13.031928 11.782180 9.633659 8.835313 9.574740 29 C 12.067082 10.973621 8.713230 7.926774 8.557946 30 C 10.725231 9.603521 7.373658 6.554387 7.228987 31 C 14.404176 13.189804 11.005077 10.228922 10.927132 32 H 1.081413 3.128934 4.447385 5.275448 4.920190 33 H 3.145846 1.080362 2.851809 3.372146 4.157397 34 H 4.449045 3.697522 3.809678 2.792469 2.177755 35 H 6.026570 6.681429 6.197593 5.455223 3.887140 36 H 5.950009 5.258001 2.908304 2.192959 2.668038 37 H 9.670238 7.927860 6.575275 5.685822 6.798269 38 H 11.481768 9.858452 8.182945 7.346963 8.379078 39 H 13.640893 12.131941 10.256110 9.445371 10.363345 40 H 12.454961 11.512416 9.164950 8.418489 8.925910 41 H 10.014627 9.054667 6.734916 5.936285 6.485319 42 H 3.735525 3.333865 1.088345 2.173364 2.829464 43 H 4.103985 2.775248 1.093433 2.149223 3.492592 16 17 18 19 20 16 C 0.000000 17 C 1.387097 0.000000 18 C 2.431184 1.398573 0.000000 19 C 2.760510 2.369200 1.373468 0.000000 20 C 2.402339 2.746161 2.396036 1.363707 0.000000 21 C 3.542682 4.680518 4.979575 4.247218 2.984853 22 C 4.480463 5.651512 6.068849 5.451897 4.276423 23 C 6.418068 7.603796 8.198799 7.748866 6.647712 24 C 6.524810 7.606054 7.969062 7.354817 6.287496 25 C 7.826258 8.816981 9.057191 8.385566 7.394502 26 C 8.952831 9.978557 10.311275 9.707204 8.709347 27 C 10.174785 11.136836 11.376940 10.731557 9.789093 28 C 10.407580 11.268368 11.336858 10.602195 9.738683 29 C 9.461991 10.259620 10.214017 9.410675 8.586763 30 C 8.137819 8.993954 9.018367 8.230951 7.339164 31 C 11.765998 12.578141 12.584123 11.831911 11.020077 32 H 4.972463 5.202401 5.463350 5.359560 5.074329 33 H 4.269597 5.409488 6.327697 6.200874 5.229297 34 H 1.083505 2.127304 3.396759 3.842251 3.400787 35 H 3.399029 2.148704 1.088759 2.172329 3.395059 36 H 3.945910 4.866183 4.853865 3.889805 2.678950 37 H 7.271959 8.460745 9.134713 8.757194 7.674831 38 H 9.002066 10.096254 10.567901 10.048848 9.009946 39 H 11.060379 12.046044 12.346143 11.741935 10.789291 40 H 9.874815 10.574545 10.387575 9.523620 8.788595 41 H 7.465371 8.254486 8.165863 7.306977 6.451395 42 H 4.056404 5.017419 5.109339 4.174543 2.919200 43 H 4.449242 5.687968 6.162773 5.478950 4.174432 21 22 23 24 25 21 C 0.000000 22 C 1.386043 0.000000 23 C 3.802732 2.431950 0.000000 24 C 3.535468 2.226001 1.396028 0.000000 25 C 4.808835 3.604082 2.549278 1.471223 0.000000 26 C 6.029861 4.733217 3.021033 2.508795 1.400763 27 C 7.225051 5.988106 4.404951 3.777582 2.421311 28 C 7.416219 6.330028 5.216769 4.267323 2.796334 29 C 6.467195 5.541780 4.964610 3.756595 2.421120 30 C 5.102355 4.157482 3.788171 2.477828 1.401179 31 C 8.795048 7.743672 6.621599 5.697199 4.226228 32 H 6.596266 7.815528 9.876278 10.024209 11.364672 33 H 4.660788 5.300130 6.660831 7.253046 8.699201 34 H 3.872376 4.588847 6.231113 6.568265 7.936177 35 H 6.003756 7.046927 9.119286 8.854798 9.877275 36 H 1.084979 2.090784 4.467324 3.874969 4.926013 37 H 4.849057 3.494585 1.081303 2.232284 2.938965 38 H 6.215616 4.850962 2.717245 2.745850 2.165297 39 H 8.163007 6.880066 5.062275 4.655098 3.405638 40 H 6.945766 6.181951 5.909881 4.625211 3.405662 41 H 4.464636 3.760697 4.057264 2.663965 2.146323 42 H 2.704384 3.912822 6.134169 5.938160 7.129137 43 H 2.782964 3.517503 5.265222 5.430367 6.743110 26 27 28 29 30 26 C 0.000000 27 C 1.385286 0.000000 28 C 2.410198 1.400813 0.000000 29 C 2.788592 2.425972 1.401016 0.000000 30 C 2.415065 2.789029 2.410388 1.384974 0.000000 31 C 3.716677 2.450570 1.429896 2.453109 3.718272 32 H 12.508394 13.754818 13.966978 12.958049 11.631044 33 H 9.558205 10.908868 11.463220 10.764296 9.394065 34 H 8.948727 10.227268 10.601088 9.768343 8.423161 35 H 11.126843 12.143671 12.047770 10.908488 9.770609 36 H 6.254552 7.322575 7.308270 6.212459 4.915917 37 H 2.890853 4.223886 5.270395 5.303333 4.312551 38 H 1.085020 2.130232 3.386306 3.873491 3.405618 39 H 2.148548 1.084562 2.156157 3.407495 3.873570 40 H 3.873265 3.407476 2.156272 1.084692 2.148304 41 H 3.393160 3.873210 3.397791 2.148299 1.084272 42 H 8.332420 9.480086 9.589201 8.568089 7.283583 43 H 7.752829 9.001739 9.360012 8.547425 7.223362 31 32 33 34 35 31 C 0.000000 32 H 15.324821 0.000000 33 H 12.882178 4.161191 0.000000 34 H 11.987167 5.179371 3.795646 0.000000 35 H 13.249423 6.125828 7.317714 4.267362 0.000000 36 H 8.623916 6.781092 5.440341 4.512073 5.822945 37 H 6.602802 10.720945 7.277119 6.975963 10.038273 38 H 4.578913 12.513997 9.289983 8.867969 11.414556 39 H 2.669963 14.644901 11.631011 11.045137 13.114117 40 H 2.673775 13.294958 11.390438 10.282088 11.021969 41 H 4.598448 10.874533 8.956335 7.864468 8.905385 42 H 10.910782 4.576140 3.835799 4.516932 6.147852 43 H 10.733694 5.130630 2.773928 4.492751 7.246623 36 37 38 39 40 36 H 0.000000 37 H 5.545705 0.000000 38 H 6.612381 2.222073 0.000000 39 H 8.325687 4.670073 2.454647 0.000000 40 H 6.533338 6.328132 4.958126 4.301181 0.000000 41 H 4.100877 4.791550 4.297888 4.957766 2.483149 42 H 2.684032 7.111654 8.504035 10.413940 8.904241 43 H 3.328336 6.099152 7.712138 9.824710 9.077970 41 42 43 41 H 0.000000 42 H 6.540572 0.000000 43 H 6.705831 1.783777 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179422 0.0584209 0.0553553 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3569085319 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.000378 -0.000198 0.000093 Rot= 1.000000 0.000003 -0.000002 -0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36897147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1937 48. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2126. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3442 2644. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005250 0.000003805 0.000001559 2 9 -0.000001977 -0.000002130 -0.000002678 3 9 -0.000004175 -0.000003639 -0.000003134 4 8 0.000004595 0.000003856 0.000002754 5 1 -0.000004091 -0.000000241 -0.000000101 6 7 0.000002492 0.000001227 -0.000004913 7 7 0.000000542 -0.000001544 -0.000000083 8 7 0.000002424 -0.000000778 -0.000003200 9 7 -0.000000068 0.000000043 0.000001210 10 7 0.000001222 -0.000000276 -0.000000399 11 6 -0.000002628 0.000001609 -0.000001097 12 6 -0.000003433 0.000003749 0.000004833 13 6 -0.000001099 -0.000001765 0.000002815 14 6 -0.000009748 0.000002278 -0.000000147 15 6 0.000003124 -0.000005471 -0.000000384 16 6 0.000000573 0.000002736 -0.000002341 17 6 0.000001103 0.000004957 0.000004022 18 6 -0.000000376 -0.000002015 -0.000000917 19 6 -0.000003410 -0.000003811 0.000000268 20 6 0.000006606 0.000004710 0.000004881 21 6 0.000003096 -0.000004115 -0.000003295 22 6 0.000005138 -0.000002988 -0.000000166 23 6 0.000005509 -0.000000328 -0.000004954 24 6 -0.000003745 0.000001569 0.000004784 25 6 0.000000248 0.000002782 -0.000000860 26 6 0.000001579 0.000000047 -0.000003246 27 6 -0.000000205 0.000003868 0.000002701 28 6 0.000002055 -0.000002984 -0.000003888 29 6 -0.000000523 0.000000252 0.000004139 30 6 0.000001875 -0.000005598 -0.000002570 31 6 -0.000000530 0.000000615 0.000003869 32 1 -0.000000316 0.000000233 -0.000001860 33 1 -0.000000410 -0.000000152 0.000000909 34 1 -0.000001605 -0.000000322 0.000000958 35 1 -0.000001313 -0.000000220 0.000000355 36 1 -0.000001824 0.000001160 0.000000593 37 1 0.000000911 -0.000001519 0.000000463 38 1 0.000000877 -0.000001059 -0.000000252 39 1 0.000000816 -0.000000354 0.000000803 40 1 0.000000298 -0.000000090 0.000000500 41 1 0.000000306 0.000000412 -0.000000772 42 1 -0.000000388 0.000001522 -0.000001332 43 1 0.000001725 -0.000000031 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009748 RMS 0.000002711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006016 RMS 0.000001444 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= -2.46D-09 DEPred=-2.29D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.19D-03 DXMaxT set to 8.48D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00058 0.00342 0.00408 0.00802 0.01086 Eigenvalues --- 0.01288 0.01507 0.01541 0.01717 0.01795 Eigenvalues --- 0.01820 0.01878 0.02027 0.02046 0.02072 Eigenvalues --- 0.02075 0.02137 0.02143 0.02175 0.02181 Eigenvalues --- 0.02182 0.02189 0.02209 0.02215 0.02253 Eigenvalues --- 0.02281 0.02304 0.02316 0.02432 0.02502 Eigenvalues --- 0.02518 0.02528 0.03260 0.03643 0.04796 Eigenvalues --- 0.05530 0.06122 0.06394 0.07362 0.07804 Eigenvalues --- 0.08131 0.08260 0.09524 0.12778 0.13545 Eigenvalues --- 0.15570 0.15873 0.15884 0.15976 0.15982 Eigenvalues --- 0.16001 0.16003 0.16009 0.16033 0.16127 Eigenvalues --- 0.16428 0.17568 0.20073 0.21956 0.22048 Eigenvalues --- 0.22591 0.22954 0.23472 0.23573 0.23808 Eigenvalues --- 0.23965 0.24206 0.24581 0.24893 0.25032 Eigenvalues --- 0.25036 0.25059 0.25527 0.25875 0.26004 Eigenvalues --- 0.27817 0.28903 0.31697 0.33454 0.34251 Eigenvalues --- 0.34534 0.34691 0.34955 0.35214 0.35328 Eigenvalues --- 0.35369 0.35415 0.35481 0.35540 0.35708 Eigenvalues --- 0.35851 0.35913 0.36541 0.36922 0.39475 Eigenvalues --- 0.40423 0.40957 0.41688 0.41905 0.42461 Eigenvalues --- 0.43575 0.44237 0.44659 0.45539 0.46259 Eigenvalues --- 0.46557 0.46741 0.46840 0.47807 0.48924 Eigenvalues --- 0.49793 0.50811 0.51717 0.52411 0.53730 Eigenvalues --- 0.53904 0.54481 0.55630 0.56934 0.60229 Eigenvalues --- 0.63081 0.69030 1.26935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.26601005D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.56480 -0.56480 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020625 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 3.35078 -0.00000 0.00001 -0.00001 0.00000 3.35078 R2 3.20139 -0.00000 -0.00001 -0.00000 -0.00001 3.20138 R3 2.53403 0.00000 -0.00000 0.00000 0.00000 2.53403 R4 2.57244 -0.00001 0.00001 -0.00001 -0.00000 2.57244 R5 1.82557 0.00000 -0.00001 0.00000 -0.00000 1.82556 R6 2.66225 -0.00000 0.00002 -0.00001 0.00002 2.66227 R7 2.56728 -0.00000 0.00000 -0.00000 0.00000 2.56728 R8 2.49007 0.00001 -0.00000 0.00001 0.00000 2.49008 R9 2.55144 0.00000 0.00000 -0.00000 0.00000 2.55145 R10 2.49360 0.00000 -0.00000 0.00000 -0.00000 2.49360 R11 2.54712 -0.00000 0.00000 -0.00000 -0.00000 2.54711 R12 2.71904 0.00000 -0.00000 0.00000 0.00000 2.71905 R13 2.52794 0.00000 -0.00000 0.00000 -0.00000 2.52794 R14 2.53803 0.00000 -0.00000 0.00000 0.00000 2.53803 R15 2.19537 -0.00000 0.00000 -0.00000 0.00000 2.19537 R16 2.04357 0.00000 -0.00000 0.00000 0.00000 2.04357 R17 2.04159 0.00000 -0.00000 0.00000 -0.00000 2.04159 R18 2.92132 0.00000 0.00000 0.00001 0.00001 2.92133 R19 2.05667 0.00000 -0.00000 0.00000 0.00000 2.05667 R20 2.06629 0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.96427 -0.00000 -0.00003 -0.00000 -0.00003 2.96424 R22 2.78619 -0.00000 0.00001 -0.00001 -0.00000 2.78619 R23 2.64200 0.00000 -0.00000 -0.00000 -0.00000 2.64200 R24 2.63671 -0.00000 0.00000 0.00000 0.00000 2.63672 R25 2.62123 -0.00000 0.00000 -0.00000 -0.00000 2.62123 R26 2.04753 0.00000 -0.00000 0.00000 -0.00000 2.04753 R27 2.64292 -0.00000 0.00000 -0.00000 -0.00000 2.64292 R28 2.59548 -0.00000 0.00000 -0.00000 0.00000 2.59548 R29 2.05746 0.00000 -0.00000 0.00000 -0.00000 2.05746 R30 2.57703 0.00000 -0.00000 0.00000 -0.00000 2.57703 R31 2.61924 -0.00000 -0.00000 0.00000 -0.00000 2.61924 R32 2.05031 0.00000 0.00000 0.00000 0.00000 2.05031 R33 2.63811 0.00000 0.00000 0.00000 0.00001 2.63812 R34 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04337 R35 2.78021 -0.00000 0.00000 -0.00000 -0.00000 2.78021 R36 2.64706 -0.00000 0.00000 -0.00000 -0.00000 2.64706 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.61781 0.00000 0.00000 0.00000 0.00000 2.61782 R39 2.05039 0.00000 -0.00000 0.00000 -0.00000 2.05039 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04953 0.00000 -0.00000 0.00000 -0.00000 2.04953 R42 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R43 2.70211 0.00000 -0.00000 0.00000 0.00000 2.70211 R44 2.61722 0.00000 -0.00000 0.00000 0.00000 2.61722 R45 2.04977 0.00000 -0.00000 0.00000 -0.00000 2.04977 R46 2.04898 0.00000 -0.00000 0.00000 0.00000 2.04898 A1 1.55420 0.00000 -0.00000 0.00000 -0.00000 1.55420 A2 1.89751 -0.00000 -0.00000 -0.00000 -0.00001 1.89751 A3 1.78653 -0.00000 -0.00000 -0.00000 -0.00000 1.78653 A4 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A5 1.91558 -0.00000 -0.00000 -0.00000 -0.00000 1.91558 A6 2.10856 0.00000 -0.00000 0.00000 -0.00000 2.10856 A7 2.25807 -0.00000 0.00001 -0.00000 0.00000 2.25808 A8 1.95947 0.00000 0.00000 -0.00000 0.00000 1.95948 A9 2.01257 -0.00000 -0.00000 -0.00000 -0.00000 2.01256 A10 2.15029 -0.00000 -0.00000 -0.00000 -0.00000 2.15028 A11 2.12031 0.00000 0.00000 0.00000 0.00001 2.12032 A12 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A13 2.21585 0.00000 0.00001 0.00000 0.00001 2.21586 A14 2.14141 -0.00000 -0.00001 -0.00000 -0.00001 2.14140 A15 1.96063 0.00000 -0.00000 0.00000 0.00000 1.96063 A16 1.87631 -0.00000 -0.00000 -0.00001 -0.00001 1.87630 A17 1.91160 -0.00000 0.00001 0.00000 0.00001 1.91161 A18 1.91934 -0.00000 0.00000 -0.00001 -0.00000 1.91934 A19 1.88156 0.00000 -0.00000 0.00001 0.00001 1.88157 A20 1.91439 0.00000 -0.00000 -0.00000 -0.00000 1.91438 A21 1.83800 0.00000 -0.00001 0.00000 -0.00001 1.83799 A22 1.94668 0.00000 -0.00000 0.00001 0.00001 1.94669 A23 1.95684 -0.00000 -0.00001 -0.00001 -0.00003 1.95681 A24 1.92895 -0.00000 0.00001 -0.00001 0.00000 1.92895 A25 1.95362 -0.00000 -0.00001 -0.00001 -0.00002 1.95361 A26 1.84208 0.00000 0.00003 0.00002 0.00004 1.84213 A27 2.09230 0.00000 0.00001 0.00000 0.00002 2.09232 A28 2.11844 -0.00000 -0.00001 -0.00000 -0.00001 2.11843 A29 2.07059 -0.00000 -0.00001 -0.00000 -0.00001 2.07058 A30 2.08247 0.00000 0.00000 0.00000 0.00001 2.08248 A31 2.13262 -0.00000 -0.00001 -0.00000 -0.00001 2.13261 A32 2.06562 -0.00000 0.00001 -0.00000 0.00000 2.06562 A33 2.06881 -0.00000 -0.00000 -0.00000 -0.00000 2.06881 A34 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A35 2.12159 0.00000 -0.00000 0.00000 -0.00000 2.12159 A36 2.04981 -0.00000 0.00000 -0.00001 -0.00000 2.04980 A37 2.07660 0.00000 -0.00000 0.00000 0.00000 2.07660 A38 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A39 2.13239 0.00000 -0.00001 0.00001 0.00000 2.13239 A40 2.06735 -0.00000 -0.00001 0.00001 -0.00000 2.06734 A41 2.11106 0.00000 -0.00000 0.00000 0.00000 2.11106 A42 2.10380 -0.00000 0.00001 -0.00001 0.00000 2.10380 A43 2.23122 -0.00000 0.00000 -0.00001 -0.00000 2.23121 A44 2.04400 0.00000 -0.00000 0.00001 0.00001 2.04400 A45 2.00786 -0.00000 0.00000 -0.00000 -0.00000 2.00786 A46 1.96540 -0.00000 -0.00000 0.00000 -0.00000 1.96540 A47 2.18979 -0.00000 -0.00000 -0.00000 -0.00000 2.18979 A48 2.12684 0.00000 0.00000 0.00000 0.00001 2.12685 A49 1.94506 0.00000 0.00001 0.00000 0.00001 1.94507 A50 2.10142 -0.00000 -0.00000 -0.00000 -0.00001 2.10141 A51 2.23666 0.00000 -0.00000 0.00000 0.00000 2.23666 A52 2.00058 -0.00000 -0.00000 -0.00000 -0.00001 2.00057 A53 2.09214 -0.00000 -0.00000 -0.00000 -0.00000 2.09214 A54 2.19040 0.00000 0.00000 0.00001 0.00001 2.19041 A55 2.12452 0.00000 0.00000 -0.00000 0.00000 2.12452 A56 2.08055 -0.00000 -0.00000 0.00000 -0.00000 2.08055 A57 2.07811 -0.00000 -0.00000 0.00000 -0.00000 2.07811 A58 2.10668 -0.00000 0.00000 -0.00000 -0.00000 2.10668 A59 2.10554 -0.00000 0.00001 -0.00000 0.00001 2.10555 A60 2.07094 0.00000 -0.00001 0.00000 -0.00001 2.07094 A61 2.09060 0.00000 0.00000 -0.00000 -0.00000 2.09060 A62 2.10153 0.00000 -0.00000 0.00000 -0.00000 2.10153 A63 2.09105 -0.00000 0.00000 -0.00000 0.00000 2.09105 A64 2.09370 -0.00000 0.00000 0.00000 0.00000 2.09371 A65 2.09307 0.00000 -0.00000 0.00000 -0.00000 2.09307 A66 2.09641 -0.00000 0.00000 -0.00000 -0.00000 2.09641 A67 2.09101 -0.00000 -0.00000 -0.00000 -0.00000 2.09100 A68 2.09076 -0.00000 0.00000 0.00000 0.00000 2.09077 A69 2.10141 0.00000 -0.00000 0.00000 0.00000 2.10141 A70 2.10627 0.00000 0.00000 0.00000 0.00000 2.10627 A71 2.07493 -0.00000 -0.00000 0.00000 -0.00000 2.07493 A72 2.10199 0.00000 -0.00000 -0.00000 -0.00000 2.10198 A73 3.14027 0.00000 -0.00000 0.00000 -0.00000 3.14027 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00411 -0.00000 0.00003 -0.00011 -0.00009 -0.00420 D2 3.08636 -0.00000 0.00002 -0.00005 -0.00004 3.08633 D3 -0.00263 0.00000 -0.00002 0.00012 0.00009 -0.00254 D4 3.12938 0.00000 0.00002 0.00004 0.00006 3.12944 D5 -2.88585 -0.00000 -0.00003 -0.00001 -0.00003 -2.88588 D6 -0.79289 -0.00000 -0.00002 -0.00001 -0.00003 -0.79292 D7 1.26875 0.00000 0.00000 0.00001 0.00001 1.26876 D8 0.00293 0.00000 -0.00001 0.00001 -0.00000 0.00293 D9 3.13751 0.00000 -0.00000 0.00000 0.00000 3.13751 D10 -0.00588 -0.00000 0.00001 -0.00002 -0.00001 -0.00589 D11 3.13454 -0.00000 0.00000 0.00000 0.00000 3.13454 D12 -0.00482 0.00000 0.00000 -0.00002 -0.00001 -0.00484 D13 -3.10352 0.00000 -0.00001 -0.00000 -0.00001 -3.10353 D14 0.00115 -0.00000 0.00001 0.00000 0.00001 0.00116 D15 -3.13356 0.00000 -0.00001 0.00001 0.00000 -3.13355 D16 0.00712 0.00000 -0.00001 0.00002 0.00001 0.00713 D17 -3.13336 -0.00000 0.00000 0.00000 0.00001 -3.13335 D18 3.10104 0.00000 0.00001 0.00001 0.00001 3.10106 D19 -0.03943 -0.00000 0.00002 -0.00001 0.00001 -0.03943 D20 1.78452 -0.00000 0.00002 -0.00000 0.00002 1.78453 D21 -0.32932 0.00000 0.00002 0.00001 0.00003 -0.32929 D22 -2.40834 0.00000 0.00002 0.00001 0.00003 -2.40831 D23 -1.30484 -0.00000 0.00000 0.00001 0.00002 -1.30482 D24 2.86451 0.00000 0.00000 0.00002 0.00003 2.86454 D25 0.78549 0.00000 0.00000 0.00003 0.00003 0.78552 D26 0.00997 0.00000 -0.00002 0.00008 0.00006 0.01003 D27 -3.08261 -0.00000 -0.00001 0.00002 0.00001 -3.08260 D28 -0.01229 0.00000 -0.00000 0.00002 0.00001 -0.01227 D29 3.14083 -0.00000 -0.00001 -0.00002 -0.00003 3.14080 D30 1.14393 0.00000 -0.00001 0.00010 0.00009 1.14401 D31 -0.96072 0.00000 -0.00001 0.00009 0.00008 -0.96064 D32 -3.00859 -0.00000 -0.00004 0.00008 0.00004 -3.00855 D33 -3.05031 0.00000 -0.00001 0.00008 0.00007 -3.05023 D34 1.12823 0.00000 -0.00001 0.00008 0.00007 1.12830 D35 -0.91964 -0.00000 -0.00004 0.00007 0.00002 -0.91962 D36 -0.96379 0.00000 -0.00002 0.00009 0.00007 -0.96372 D37 -3.06844 0.00000 -0.00001 0.00008 0.00007 -3.06837 D38 1.16688 -0.00000 -0.00005 0.00007 0.00002 1.16690 D39 -0.05634 -0.00000 -0.00001 -0.00002 -0.00003 -0.05637 D40 -3.13163 -0.00000 -0.00001 -0.00003 -0.00004 -3.13166 D41 1.98212 0.00000 -0.00003 -0.00001 -0.00004 1.98208 D42 -1.09317 0.00000 -0.00002 -0.00002 -0.00004 -1.09321 D43 -2.18564 -0.00000 -0.00001 -0.00002 -0.00003 -2.18568 D44 1.02226 -0.00000 -0.00001 -0.00003 -0.00004 1.02222 D45 0.09816 -0.00000 0.00011 -0.00004 0.00007 0.09823 D46 -3.02627 -0.00000 0.00007 -0.00003 0.00004 -3.02623 D47 -1.96296 -0.00000 0.00014 -0.00003 0.00011 -1.96286 D48 1.19579 -0.00000 0.00010 -0.00002 0.00008 1.19587 D49 2.22090 0.00000 0.00011 -0.00002 0.00009 2.22099 D50 -0.90352 0.00000 0.00008 -0.00002 0.00006 -0.90346 D51 -3.10210 -0.00000 -0.00000 -0.00001 -0.00001 -3.10212 D52 -0.03737 0.00000 0.00002 0.00001 0.00003 -0.03734 D53 -0.02501 -0.00000 -0.00001 -0.00000 -0.00001 -0.02502 D54 3.03972 0.00000 0.00002 0.00001 0.00003 3.03976 D55 0.06412 0.00000 -0.00001 0.00001 0.00001 0.06412 D56 -3.12472 0.00000 0.00000 0.00002 0.00002 -3.12469 D57 -3.01197 -0.00000 -0.00000 0.00001 0.00000 -3.01197 D58 0.08238 0.00000 0.00000 0.00002 0.00002 0.08240 D59 -3.14017 -0.00000 0.00000 -0.00001 -0.00001 -3.14018 D60 -0.06778 -0.00000 0.00001 -0.00001 -0.00000 -0.06778 D61 0.07533 -0.00000 -0.00002 -0.00003 -0.00005 0.07528 D62 -3.13547 -0.00000 -0.00002 -0.00002 -0.00004 -3.13551 D63 -3.10995 0.00000 0.00000 0.00000 0.00001 -3.10994 D64 0.10790 0.00000 -0.00001 0.00002 0.00000 0.10790 D65 0.10170 -0.00000 -0.00000 0.00000 0.00000 0.10170 D66 -2.96364 0.00000 -0.00001 0.00001 -0.00000 -2.96364 D67 -0.04351 0.00000 -0.00000 0.00001 0.00001 -0.04350 D68 3.01816 0.00000 0.00001 0.00000 0.00001 3.01817 D69 3.04516 -0.00000 0.00001 -0.00001 -0.00000 3.04515 D70 -0.04800 -0.00000 0.00000 -0.00002 -0.00002 -0.04802 D71 0.08372 -0.00000 -0.00003 -0.00007 -0.00010 0.08362 D72 -3.11344 -0.00000 -0.00004 -0.00001 -0.00005 -3.11348 D73 -3.07474 -0.00000 0.00000 -0.00008 -0.00007 -3.07481 D74 0.01129 -0.00000 -0.00001 -0.00001 -0.00002 0.01127 D75 0.00904 -0.00000 0.00002 -0.00010 -0.00008 0.00896 D76 3.13836 -0.00000 0.00003 -0.00006 -0.00004 3.13832 D77 -3.12204 -0.00000 -0.00003 -0.00002 -0.00005 -3.12209 D78 0.00727 0.00000 -0.00002 0.00002 -0.00000 0.00727 D79 -3.05973 0.00000 -0.00030 -0.00001 -0.00031 -3.06003 D80 0.08123 0.00000 -0.00029 -0.00001 -0.00030 0.08092 D81 0.09474 -0.00000 -0.00031 -0.00005 -0.00036 0.09438 D82 -3.04749 -0.00000 -0.00030 -0.00005 -0.00035 -3.04784 D83 -3.13858 -0.00000 -0.00001 -0.00000 -0.00001 -3.13859 D84 0.01065 -0.00000 -0.00003 -0.00001 -0.00004 0.01062 D85 0.00365 0.00000 -0.00001 0.00000 -0.00001 0.00363 D86 -3.13030 -0.00000 -0.00004 -0.00000 -0.00004 -3.13034 D87 3.13889 0.00000 0.00001 0.00000 0.00001 3.13890 D88 -0.00185 0.00000 0.00001 0.00000 0.00001 -0.00184 D89 -0.00332 -0.00000 0.00001 0.00000 0.00001 -0.00331 D90 3.13913 0.00000 0.00001 0.00000 0.00001 3.13914 D91 -0.00136 -0.00000 0.00000 -0.00000 0.00000 -0.00135 D92 -3.14025 -0.00000 -0.00001 -0.00000 -0.00001 -3.14026 D93 3.13274 0.00000 0.00003 0.00000 0.00003 3.13277 D94 -0.00615 0.00000 0.00002 0.00000 0.00002 -0.00613 D95 -0.00130 0.00000 0.00000 0.00000 0.00001 -0.00129 D96 -3.14155 0.00000 -0.00000 0.00000 0.00000 -3.14155 D97 3.13761 -0.00000 0.00001 0.00000 0.00001 3.13763 D98 -0.00264 0.00000 0.00001 0.00000 0.00001 -0.00263 D99 0.00161 0.00000 -0.00001 0.00000 -0.00001 0.00161 D100 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D101 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D102 -0.00051 -0.00000 0.00000 -0.00000 0.00000 -0.00050 D103 0.00072 0.00000 -0.00000 -0.00000 -0.00000 0.00072 D104 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D105 -3.14009 0.00000 -0.00001 0.00000 -0.00001 -3.14010 D106 0.00063 -0.00000 -0.00001 -0.00000 -0.00001 0.00062 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001136 0.000006 NO RMS Displacement 0.000206 0.000004 NO Predicted change in Energy=-1.381664D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190848 5.343890 7.724499 2 9 0 -0.329678 7.413435 1.480649 3 9 0 2.979892 10.161928 4.814351 4 8 0 2.742816 5.924870 5.047982 5 1 0 1.793388 5.749176 5.016944 6 7 0 5.123518 6.102809 1.592469 7 7 0 4.904730 8.157559 2.514363 8 7 0 4.748830 7.196838 3.450130 9 7 0 1.895003 7.712880 8.752964 10 7 0 -0.120414 9.175096 15.933847 11 6 0 5.127220 7.450683 1.422549 12 6 0 4.877315 5.981659 2.881273 13 6 0 4.435387 7.538623 4.812205 14 6 0 2.942231 7.316116 5.145046 15 6 0 2.031389 8.100113 4.136955 16 6 0 1.214535 7.398309 3.245404 17 6 0 0.449392 8.102269 2.327234 18 6 0 0.413331 9.500371 2.323417 19 6 0 1.258678 10.157764 3.183439 20 6 0 2.072291 9.492230 4.052227 21 6 0 2.592240 7.835269 6.479890 22 6 0 2.219665 7.112604 7.602410 23 6 0 1.741376 5.491681 9.351184 24 6 0 1.635986 6.830643 9.731944 25 6 0 1.261818 7.311134 11.071204 26 6 0 1.077420 6.430515 12.144817 27 6 0 0.721646 6.905815 13.396432 28 6 0 0.545257 8.281355 13.594040 29 6 0 0.730373 9.170830 12.527546 30 6 0 1.085661 8.685420 11.280027 31 6 0 0.178088 8.775266 14.884716 32 1 0 5.304997 7.926719 0.467961 33 1 0 4.782908 5.062404 3.440950 34 1 0 1.208656 6.315871 3.197714 35 1 0 -0.322897 10.007374 1.701877 36 1 0 2.609615 8.912058 6.611819 37 1 0 1.566006 4.610398 9.952684 38 1 0 1.217358 5.362506 12.014280 39 1 0 0.581311 6.219795 14.224657 40 1 0 0.593833 10.235487 12.683811 41 1 0 1.231395 9.364609 10.447494 42 1 0 4.696099 8.585548 4.955292 43 1 0 5.025490 6.916080 5.490300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044270 0.000000 3 F 5.683753 5.442521 0.000000 4 O 2.793913 4.937805 4.250112 0.000000 5 H 2.766421 4.447758 4.573972 0.966046 0.000000 6 N 6.839467 5.609598 5.608218 4.199997 4.789765 7 N 6.513632 5.387143 3.607276 4.009738 4.663011 8 N 5.314782 5.451331 3.712412 2.862712 3.644895 9 N 2.599496 7.610876 4.763139 4.200316 4.221884 10 N 9.349517 14.561669 11.585721 11.715977 11.600791 11 C 7.264670 5.457334 4.844191 4.599701 5.189338 12 C 5.575006 5.578934 4.981130 3.042029 3.758423 13 C 4.282086 5.815563 3.000033 2.350444 3.197530 14 C 3.332841 4.913519 2.865210 1.408812 1.947190 15 C 4.526882 3.619687 2.368460 2.463287 2.521494 16 C 5.023557 2.345034 3.635336 2.784951 2.488587 17 C 6.306488 1.340951 4.102606 4.171730 3.818103 18 C 7.043265 2.370152 3.637258 5.062999 4.819866 19 C 6.683079 3.599127 2.371174 4.857631 4.804509 20 C 5.541512 4.087035 1.361274 3.763932 3.875425 21 C 2.813741 5.805856 2.887497 2.392207 2.670236 22 C 1.773157 6.638193 4.201143 2.865223 2.953859 23 C 1.694099 8.362280 6.627819 4.439378 4.342194 24 C 2.558933 8.502197 6.089850 4.897447 4.839997 25 C 3.991689 9.722247 7.087102 6.355650 6.275058 26 C 4.686117 10.801414 8.442664 7.307140 7.196069 27 C 6.063744 11.972838 9.452728 8.645461 8.526562 28 C 6.766697 12.175921 9.303061 9.133313 9.029748 29 C 6.312505 11.235928 8.095430 8.398218 8.321470 30 C 5.002903 9.982431 6.897329 7.014640 6.953317 31 C 8.191108 13.482634 10.544439 10.557647 10.446978 32 H 8.308205 5.747917 5.412336 5.616829 6.145432 33 H 5.014658 5.958915 5.580524 2.736489 3.448571 34 H 4.732994 2.553318 4.532433 2.435164 1.993151 35 H 8.021158 2.603364 4.540902 6.104248 5.796600 36 H 3.761016 6.100346 2.220400 3.374406 3.635062 37 H 2.427601 9.122829 7.695521 5.212372 5.070508 38 H 4.398892 10.842372 8.830627 7.153501 7.031646 39 H 6.753508 12.832164 10.480815 9.432415 9.299064 40 H 7.146534 11.589982 8.223569 9.028035 8.963636 41 H 4.949892 9.308509 5.951912 6.578064 6.548135 42 H 4.945011 6.221369 2.334568 3.301986 4.058884 43 H 3.936829 6.708389 3.895756 2.527596 3.468748 6 7 8 9 10 6 N 0.000000 7 N 2.262687 0.000000 8 N 2.188195 1.350167 0.000000 9 N 8.018000 6.940918 6.044060 0.000000 10 N 15.576036 14.365585 13.544971 7.600334 0.000000 11 C 1.358547 1.319558 2.078149 8.015669 15.527042 12 C 1.317691 2.206789 1.347874 6.809410 14.336842 13 C 3.591906 2.425581 1.438857 4.691854 12.129481 14 C 4.341765 3.388203 2.480073 3.777722 11.368107 15 C 4.474919 3.300332 2.944846 4.634229 12.039622 16 C 4.437416 3.837762 3.545947 5.558346 12.881602 17 C 5.136651 4.459609 4.534961 6.597834 13.660730 18 C 5.853510 4.691723 5.037092 6.835901 13.624775 19 C 5.823301 4.212146 4.584688 6.115715 12.862365 20 C 5.181560 3.488421 3.577039 5.029358 12.086415 21 C 5.770240 4.601835 3.773316 2.380753 9.926276 22 C 6.750663 5.847199 4.862633 1.337726 8.896218 23 C 8.485872 7.990985 6.839208 2.305470 7.769508 24 C 8.885025 8.033609 7.020333 1.343069 6.858937 25 C 10.306270 9.338457 8.381711 2.436506 5.387969 26 C 11.306209 10.506029 9.469112 3.717200 4.829521 27 C 12.623583 11.725378 10.734608 4.856945 3.506733 28 C 13.028594 11.907124 11.033817 5.057767 2.591638 29 C 12.177372 10.895679 10.121468 4.210636 3.510947 30 C 10.808466 9.576053 8.771656 2.826113 4.832437 31 C 14.432018 13.257012 12.415026 6.455606 1.161742 32 H 2.150372 2.097918 3.120158 8.961867 16.437371 33 H 2.148335 3.233171 2.134726 6.601705 14.036712 34 H 4.236550 4.185660 3.656863 5.769186 13.120621 35 H 6.702315 5.604465 6.056229 7.739612 14.257723 36 H 6.277377 4.756676 4.185032 2.556012 9.717122 37 H 9.207409 8.891460 7.687863 3.342599 7.710694 38 H 11.154384 10.566810 9.443555 4.076720 5.629253 39 H 13.424512 12.632414 11.593673 5.821900 3.485334 40 H 12.673395 11.239186 10.571577 4.848520 3.492466 41 H 10.207812 8.825244 8.126172 2.457645 5.653616 42 H 4.201816 2.486933 2.048611 4.798958 12.003127 43 H 3.982976 3.226772 2.077897 4.591276 11.859645 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460655 2.519511 0.000000 14 C 4.318479 3.263432 1.545900 0.000000 15 C 4.168205 3.763493 2.559382 1.568608 0.000000 16 C 4.316786 3.944039 3.584472 2.569110 1.398086 17 C 4.808856 4.940693 4.730849 3.843481 2.403708 18 C 5.218576 5.711365 5.120493 4.373545 2.804952 19 C 5.039310 5.534048 4.427669 3.841512 2.395872 20 C 4.518375 4.643641 3.158855 2.585831 1.395292 21 C 5.670161 4.648384 2.503270 1.474389 2.423641 22 C 6.838045 5.534553 3.588337 2.569467 3.608324 23 C 8.841090 7.206520 5.661271 4.739432 5.837483 24 C 9.034335 7.626183 5.704534 4.793912 5.750808 25 C 10.395064 9.050652 7.021279 6.159803 7.021292 26 C 11.506896 10.022670 8.140703 7.297850 8.235500 27 C 12.770271 11.344259 9.374501 8.554807 9.427602 28 C 13.031869 11.782135 9.633556 8.835309 9.574857 29 C 12.066985 10.973537 8.713077 7.926764 8.558101 30 C 10.725140 9.603438 7.373501 6.554375 7.229139 31 C 14.404109 13.189754 11.004970 10.228919 10.927256 32 H 1.081413 3.128937 4.447392 5.275473 4.920172 33 H 3.145850 1.080362 2.851802 3.372128 4.157278 34 H 4.449062 3.697417 3.809659 2.792468 2.177748 35 H 6.026480 6.681284 6.197590 5.455212 3.887147 36 H 5.949998 5.258010 2.908328 2.192964 2.668061 37 H 9.670195 7.927798 6.575133 5.685798 6.798338 38 H 11.481823 9.858522 8.182975 7.346983 8.379104 39 H 13.640907 12.131971 10.256094 9.445380 10.363400 40 H 12.454828 11.512298 9.164758 8.418473 8.926092 41 H 10.014499 9.054545 6.734706 5.936265 6.485510 42 H 3.735513 3.333861 1.088345 2.173365 2.829487 43 H 4.103991 2.775269 1.093433 2.149232 3.492580 16 17 18 19 20 16 C 0.000000 17 C 1.387097 0.000000 18 C 2.431183 1.398572 0.000000 19 C 2.760504 2.369196 1.373469 0.000000 20 C 2.402335 2.746160 2.396038 1.363706 0.000000 21 C 3.542725 4.680559 4.979606 4.247229 2.984863 22 C 4.480560 5.651618 6.068941 5.451954 4.276463 23 C 6.418204 7.603963 8.198951 7.748961 6.647769 24 C 6.524957 7.606232 7.969228 7.354931 6.287574 25 C 7.826429 8.817196 9.057399 8.385711 7.394598 26 C 8.952932 9.978683 10.311398 9.707293 8.709413 27 C 10.174913 11.137000 11.377101 10.731673 9.789175 28 C 10.407785 11.268637 11.337123 10.602382 9.738801 29 C 9.462262 10.259977 10.214370 9.410923 8.586913 30 C 8.138085 8.994298 9.018704 8.231188 7.339309 31 C 11.766215 12.578429 12.584409 11.832111 11.020202 32 H 4.972452 5.202366 5.463286 5.359485 5.074266 33 H 4.269423 5.409298 6.327530 6.200742 5.229193 34 H 1.083505 2.127307 3.396760 3.842246 3.400782 35 H 3.399028 2.148703 1.088758 2.172331 3.395062 36 H 3.945939 4.866209 4.853882 3.889808 2.678960 37 H 7.272110 8.460938 9.134890 8.757306 7.674894 38 H 9.002094 10.096283 10.567933 10.048879 9.009984 39 H 11.060464 12.046152 12.346251 11.742015 10.789355 40 H 9.875139 10.574978 10.388009 9.523923 8.788771 41 H 7.465703 8.254917 8.166290 7.307279 6.451576 42 H 4.056420 5.017446 5.109381 4.174589 2.919241 43 H 4.449211 5.687944 6.162769 5.478959 4.174444 21 22 23 24 25 21 C 0.000000 22 C 1.386041 0.000000 23 C 3.802723 2.431945 0.000000 24 C 3.535471 2.226004 1.396031 0.000000 25 C 4.808837 3.604083 2.549285 1.471222 0.000000 26 C 6.029877 4.733226 3.021032 2.508796 1.400763 27 C 7.225065 5.988114 4.404958 3.777584 2.421312 28 C 7.416217 6.330028 5.216782 4.267323 2.796335 29 C 6.467180 5.541773 4.964629 3.756595 2.421122 30 C 5.102338 4.157472 3.788187 2.477825 1.401178 31 C 8.795046 7.743672 6.621614 5.697200 4.226230 32 H 6.596264 7.815525 9.876257 10.024191 11.364639 33 H 4.660790 5.300121 6.660785 7.253026 8.699175 34 H 3.872410 4.588929 6.231234 6.568391 7.936323 35 H 6.003787 7.047028 9.119462 8.854988 9.877516 36 H 1.084980 2.090781 4.467318 3.874973 4.926016 37 H 4.849047 3.494581 1.081304 2.232288 2.938979 38 H 6.215653 4.850985 2.717234 2.745858 2.165300 39 H 8.163028 6.880077 5.062276 4.655099 3.405639 40 H 6.945741 6.181938 5.909903 4.625210 3.405663 41 H 4.464601 3.760679 4.057283 2.663962 2.146322 42 H 2.704356 3.912739 6.134025 5.938046 7.129011 43 H 2.782967 3.517427 5.265049 5.430247 6.742981 26 27 28 29 30 26 C 0.000000 27 C 1.385288 0.000000 28 C 2.410198 1.400812 0.000000 29 C 2.788593 2.425971 1.401015 0.000000 30 C 2.415063 2.789027 2.410387 1.384976 0.000000 31 C 3.716678 2.450570 1.429897 2.453109 3.718272 32 H 12.508398 13.754807 13.966920 12.957955 11.630958 33 H 9.558225 10.908878 11.463183 10.764220 9.393987 34 H 8.948800 10.227368 10.601266 9.768588 8.423400 35 H 11.126985 12.143860 12.048086 10.908908 9.771005 36 H 6.254578 7.322596 7.308267 6.212434 4.915888 37 H 2.890846 4.223894 5.270421 5.303371 4.312584 38 H 1.085020 2.130230 3.386303 3.873491 3.405618 39 H 2.148549 1.084562 2.156156 3.407495 3.873568 40 H 3.873265 3.407475 2.156272 1.084692 2.148305 41 H 3.393158 3.873209 3.397790 2.148299 1.084272 42 H 8.332363 9.480012 9.589056 8.567880 7.283372 43 H 7.752782 9.001672 9.359866 8.547208 7.223140 31 32 33 34 35 31 C 0.000000 32 H 15.324753 0.000000 33 H 12.882138 4.161195 0.000000 34 H 11.987356 5.179420 3.795474 0.000000 35 H 13.249767 6.125753 7.317537 4.267362 0.000000 36 H 8.623912 6.781074 5.440353 4.512094 5.822961 37 H 6.602831 10.720915 7.277049 6.976099 10.038482 38 H 4.578910 12.514051 9.290058 8.867966 11.414589 39 H 2.669962 14.644914 11.631049 11.045192 13.114243 40 H 2.673776 13.294828 11.390330 10.282384 11.022490 41 H 4.598448 10.874412 8.956220 7.864772 8.905885 42 H 10.910632 4.576128 3.835793 4.516943 6.147895 43 H 10.733543 5.130634 2.773949 4.492708 7.246619 36 37 38 39 40 36 H 0.000000 37 H 5.545699 0.000000 38 H 6.612434 2.222026 0.000000 39 H 8.325719 4.670068 2.454642 0.000000 40 H 6.533294 6.328175 4.958125 4.301180 0.000000 41 H 4.100816 4.791589 4.297889 4.957764 2.483148 42 H 2.684047 7.111486 8.504055 10.413904 8.903982 43 H 3.328391 6.098941 7.712184 9.824690 9.077701 41 42 43 41 H 0.000000 42 H 6.540290 0.000000 43 H 6.705537 1.783776 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179499 0.0584199 0.0553551 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3570808739 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.000192 -0.000120 0.000057 Rot= 1.000000 0.000002 -0.000001 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 578. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3069 2944. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 578. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2517 1378. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003090 0.000003415 0.000003095 2 9 -0.000002047 -0.000001606 -0.000001874 3 9 -0.000003154 -0.000002710 -0.000002596 4 8 0.000007235 0.000006878 -0.000000091 5 1 -0.000006978 -0.000000595 -0.000001254 6 7 0.000001808 0.000001922 -0.000003188 7 7 0.000002038 0.000000396 0.000001637 8 7 0.000001576 0.000000411 -0.000004461 9 7 0.000001218 0.000000374 0.000003194 10 7 0.000001215 -0.000000445 -0.000000865 11 6 -0.000003908 -0.000001705 0.000000150 12 6 -0.000001985 0.000002440 0.000003622 13 6 -0.000001724 0.000000603 0.000000383 14 6 -0.000005581 -0.000005813 0.000002849 15 6 0.000000356 0.000000133 -0.000002635 16 6 0.000000375 0.000000394 -0.000000242 17 6 0.000001112 0.000004755 0.000003520 18 6 -0.000000051 -0.000002324 -0.000000593 19 6 -0.000003673 -0.000003272 -0.000000924 20 6 0.000005468 0.000002703 0.000005463 21 6 0.000001650 -0.000000587 -0.000001877 22 6 -0.000001055 -0.000003914 -0.000002513 23 6 -0.000002446 -0.000000417 -0.000003214 24 6 0.000001302 0.000001099 0.000002482 25 6 0.000000788 0.000001674 -0.000000623 26 6 0.000000924 0.000000861 -0.000001239 27 6 0.000000530 0.000002392 0.000000527 28 6 0.000001583 -0.000001676 -0.000002583 29 6 -0.000000182 -0.000000972 0.000002690 30 6 0.000001079 -0.000003774 -0.000001689 31 6 -0.000000308 0.000000573 0.000003777 32 1 -0.000000455 0.000000443 -0.000001352 33 1 -0.000000205 -0.000000889 0.000000147 34 1 -0.000000920 -0.000000550 -0.000000012 35 1 -0.000001064 0.000000125 0.000000131 36 1 -0.000000898 0.000000706 0.000000604 37 1 0.000000379 -0.000001048 0.000000339 38 1 0.000000984 -0.000001165 -0.000000384 39 1 0.000000806 -0.000000447 0.000001013 40 1 0.000000235 0.000000260 0.000000552 41 1 0.000000418 0.000000293 -0.000000638 42 1 -0.000000663 0.000001541 -0.000001174 43 1 0.000001130 -0.000000481 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007235 RMS 0.000002290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006978 RMS 0.000001189 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= -1.09D-09 DEPred=-1.38D-09 R= 7.90D-01 Trust test= 7.90D-01 RLast= 7.77D-04 DXMaxT set to 8.48D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00054 0.00330 0.00430 0.00715 0.01078 Eigenvalues --- 0.01294 0.01501 0.01544 0.01723 0.01795 Eigenvalues --- 0.01822 0.01890 0.02029 0.02041 0.02071 Eigenvalues --- 0.02075 0.02111 0.02138 0.02143 0.02178 Eigenvalues --- 0.02182 0.02189 0.02208 0.02215 0.02237 Eigenvalues --- 0.02289 0.02304 0.02382 0.02448 0.02513 Eigenvalues --- 0.02518 0.02554 0.03584 0.04397 0.04797 Eigenvalues --- 0.05545 0.06172 0.06395 0.07399 0.07785 Eigenvalues --- 0.08188 0.08300 0.09478 0.12765 0.13439 Eigenvalues --- 0.15585 0.15824 0.15935 0.15980 0.15984 Eigenvalues --- 0.16002 0.16005 0.16012 0.16047 0.16117 Eigenvalues --- 0.16426 0.17420 0.19657 0.22020 0.22370 Eigenvalues --- 0.22536 0.22972 0.23529 0.23575 0.23834 Eigenvalues --- 0.23933 0.24242 0.24650 0.24877 0.25020 Eigenvalues --- 0.25034 0.25068 0.25512 0.25874 0.26072 Eigenvalues --- 0.27583 0.28455 0.31776 0.33455 0.34234 Eigenvalues --- 0.34393 0.34727 0.34957 0.35212 0.35326 Eigenvalues --- 0.35370 0.35427 0.35481 0.35535 0.35703 Eigenvalues --- 0.35843 0.35912 0.36530 0.36818 0.39590 Eigenvalues --- 0.40278 0.41028 0.41717 0.41956 0.42456 Eigenvalues --- 0.43627 0.44298 0.44692 0.45533 0.46078 Eigenvalues --- 0.46549 0.46712 0.46793 0.47735 0.48949 Eigenvalues --- 0.49407 0.50762 0.51712 0.52416 0.52808 Eigenvalues --- 0.53925 0.54446 0.55658 0.57017 0.60236 Eigenvalues --- 0.63310 0.66219 1.26997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-8.59364851D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64814 0.35186 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010376 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 3.35078 -0.00000 -0.00000 -0.00001 -0.00001 3.35077 R2 3.20138 -0.00000 0.00000 -0.00001 -0.00001 3.20138 R3 2.53403 0.00000 -0.00000 0.00001 0.00000 2.53403 R4 2.57244 -0.00000 0.00000 -0.00001 -0.00001 2.57243 R5 1.82556 0.00001 0.00000 0.00000 0.00001 1.82557 R6 2.66227 -0.00001 -0.00001 -0.00000 -0.00001 2.66226 R7 2.56728 -0.00000 -0.00000 0.00000 -0.00000 2.56728 R8 2.49008 0.00000 -0.00000 0.00001 0.00000 2.49008 R9 2.55145 -0.00000 -0.00000 0.00000 -0.00000 2.55145 R10 2.49360 0.00000 0.00000 -0.00000 0.00000 2.49360 R11 2.54711 -0.00000 0.00000 -0.00001 -0.00000 2.54711 R12 2.71905 0.00000 -0.00000 0.00001 0.00000 2.71905 R13 2.52794 0.00000 0.00000 0.00000 0.00000 2.52794 R14 2.53803 -0.00000 -0.00000 0.00000 0.00000 2.53803 R15 2.19537 -0.00000 -0.00000 -0.00000 -0.00000 2.19537 R16 2.04357 0.00000 -0.00000 0.00000 0.00000 2.04358 R17 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R18 2.92133 0.00000 -0.00000 0.00001 0.00001 2.92133 R19 2.05667 0.00000 -0.00000 0.00000 0.00000 2.05668 R20 2.06629 0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.96424 -0.00000 0.00001 -0.00002 -0.00001 2.96423 R22 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R23 2.64200 0.00000 0.00000 -0.00000 -0.00000 2.64200 R24 2.63672 -0.00000 -0.00000 0.00000 -0.00000 2.63672 R25 2.62123 -0.00000 0.00000 -0.00000 -0.00000 2.62123 R26 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R27 2.64292 -0.00000 0.00000 -0.00001 -0.00001 2.64291 R28 2.59548 -0.00000 -0.00000 -0.00000 -0.00000 2.59548 R29 2.05746 0.00000 0.00000 0.00000 0.00000 2.05746 R30 2.57703 0.00000 0.00000 0.00000 0.00000 2.57703 R31 2.61924 0.00000 0.00000 -0.00000 0.00000 2.61924 R32 2.05031 0.00000 -0.00000 0.00000 0.00000 2.05032 R33 2.63812 0.00000 -0.00000 0.00000 0.00000 2.63812 R34 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04337 R35 2.78021 -0.00000 0.00000 -0.00000 -0.00000 2.78020 R36 2.64706 -0.00000 0.00000 -0.00000 -0.00000 2.64706 R37 2.64784 -0.00000 0.00000 -0.00001 -0.00000 2.64784 R38 2.61782 0.00000 -0.00000 0.00000 0.00000 2.61782 R39 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64753 R43 2.70211 0.00000 -0.00000 0.00001 0.00000 2.70212 R44 2.61722 0.00000 -0.00000 0.00001 0.00000 2.61723 R45 2.04977 0.00000 0.00000 -0.00000 0.00000 2.04977 R46 2.04898 0.00000 -0.00000 0.00000 0.00000 2.04898 A1 1.55420 0.00000 0.00000 0.00000 0.00000 1.55420 A2 1.89751 -0.00000 0.00000 -0.00001 -0.00000 1.89750 A3 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A4 1.78416 -0.00000 -0.00000 0.00000 -0.00000 1.78416 A5 1.91558 0.00000 0.00000 0.00000 0.00000 1.91558 A6 2.10856 0.00000 0.00000 0.00000 0.00000 2.10857 A7 2.25808 -0.00000 -0.00000 -0.00000 -0.00001 2.25807 A8 1.95948 0.00000 -0.00000 0.00000 0.00000 1.95948 A9 2.01256 0.00000 0.00000 -0.00000 0.00000 2.01256 A10 2.15028 -0.00000 0.00000 -0.00000 -0.00000 2.15028 A11 2.12032 0.00000 -0.00000 0.00000 0.00000 2.12032 A12 1.92592 -0.00000 -0.00000 0.00000 -0.00000 1.92592 A13 2.21586 -0.00000 -0.00000 0.00000 0.00000 2.21586 A14 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A15 1.96063 0.00000 -0.00000 0.00001 0.00000 1.96064 A16 1.87630 -0.00000 0.00000 -0.00001 -0.00001 1.87629 A17 1.91161 -0.00000 -0.00000 0.00000 -0.00000 1.91161 A18 1.91934 -0.00000 0.00000 -0.00000 -0.00000 1.91933 A19 1.88157 0.00000 -0.00000 0.00001 0.00001 1.88158 A20 1.91438 0.00000 0.00000 0.00000 0.00000 1.91439 A21 1.83799 0.00000 0.00000 0.00000 0.00000 1.83799 A22 1.94669 -0.00000 -0.00000 0.00000 -0.00000 1.94669 A23 1.95681 0.00000 0.00001 -0.00001 0.00000 1.95681 A24 1.92895 -0.00000 -0.00000 -0.00001 -0.00001 1.92894 A25 1.95361 -0.00000 0.00001 -0.00002 -0.00001 1.95359 A26 1.84213 0.00000 -0.00002 0.00004 0.00003 1.84215 A27 2.09232 0.00000 -0.00001 0.00001 0.00000 2.09232 A28 2.11843 -0.00000 0.00000 -0.00001 -0.00001 2.11843 A29 2.07058 0.00000 0.00000 -0.00000 0.00000 2.07058 A30 2.08248 -0.00000 -0.00000 0.00001 0.00000 2.08248 A31 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A32 2.06562 -0.00000 -0.00000 0.00000 -0.00000 2.06562 A33 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A34 2.09072 -0.00000 -0.00000 0.00000 0.00000 2.09072 A35 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A36 2.04980 -0.00000 0.00000 -0.00001 -0.00001 2.04980 A37 2.07660 0.00000 -0.00000 0.00000 0.00000 2.07660 A38 2.15408 0.00000 -0.00000 0.00000 0.00000 2.15408 A39 2.13239 0.00000 -0.00000 0.00001 0.00001 2.13240 A40 2.06734 0.00000 0.00000 0.00000 0.00000 2.06735 A41 2.11106 0.00000 -0.00000 0.00001 0.00001 2.11107 A42 2.10380 -0.00000 -0.00000 -0.00001 -0.00001 2.10379 A43 2.23121 0.00000 0.00000 0.00000 0.00000 2.23122 A44 2.04400 -0.00000 -0.00000 0.00001 0.00000 2.04401 A45 2.00786 -0.00000 0.00000 -0.00001 -0.00001 2.00785 A46 1.96540 -0.00000 0.00000 -0.00000 -0.00000 1.96540 A47 2.18979 0.00000 0.00000 0.00000 0.00000 2.18979 A48 2.12685 -0.00000 -0.00000 0.00000 -0.00000 2.12685 A49 1.94507 -0.00000 -0.00000 0.00000 0.00000 1.94507 A50 2.10141 -0.00000 0.00000 -0.00000 0.00000 2.10141 A51 2.23666 0.00000 -0.00000 0.00000 -0.00000 2.23666 A52 2.00057 -0.00000 0.00000 -0.00001 -0.00000 2.00056 A53 2.09214 -0.00000 0.00000 0.00000 0.00000 2.09214 A54 2.19041 0.00000 -0.00000 0.00000 0.00000 2.19041 A55 2.12452 0.00000 -0.00000 -0.00000 -0.00000 2.12452 A56 2.08055 -0.00000 0.00000 0.00000 0.00000 2.08055 A57 2.07811 -0.00000 0.00000 0.00000 0.00000 2.07811 A58 2.10668 0.00000 0.00000 -0.00000 -0.00000 2.10668 A59 2.10555 -0.00000 -0.00000 -0.00000 -0.00000 2.10554 A60 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 A61 2.09060 0.00000 0.00000 -0.00000 -0.00000 2.09060 A62 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A63 2.09105 -0.00000 -0.00000 -0.00000 -0.00000 2.09105 A64 2.09371 -0.00000 -0.00000 0.00000 0.00000 2.09371 A65 2.09307 0.00000 0.00000 0.00000 0.00000 2.09307 A66 2.09641 0.00000 0.00000 -0.00000 -0.00000 2.09641 A67 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A68 2.09077 -0.00000 -0.00000 -0.00000 -0.00000 2.09077 A69 2.10141 0.00000 -0.00000 0.00000 0.00000 2.10142 A70 2.10627 -0.00000 -0.00000 0.00000 -0.00000 2.10627 A71 2.07493 -0.00000 0.00000 -0.00000 0.00000 2.07493 A72 2.10198 0.00000 0.00000 -0.00000 0.00000 2.10198 A73 3.14027 0.00000 0.00000 0.00000 0.00000 3.14027 A74 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D1 -0.00420 0.00000 0.00003 0.00001 0.00004 -0.00416 D2 3.08633 0.00000 0.00001 0.00003 0.00004 3.08637 D3 -0.00254 -0.00000 -0.00003 -0.00001 -0.00004 -0.00258 D4 3.12944 -0.00000 -0.00002 -0.00001 -0.00003 3.12941 D5 -2.88588 0.00000 0.00001 0.00001 0.00002 -2.88586 D6 -0.79292 -0.00000 0.00001 -0.00000 0.00001 -0.79291 D7 1.26876 0.00000 -0.00000 0.00004 0.00004 1.26880 D8 0.00293 0.00000 0.00000 0.00001 0.00001 0.00294 D9 3.13751 -0.00000 -0.00000 0.00000 -0.00000 3.13751 D10 -0.00589 -0.00000 0.00000 -0.00001 -0.00001 -0.00589 D11 3.13454 -0.00000 -0.00000 -0.00000 -0.00000 3.13454 D12 -0.00484 0.00000 0.00000 -0.00000 0.00000 -0.00483 D13 -3.10353 0.00000 0.00000 0.00001 0.00001 -3.10352 D14 0.00116 -0.00000 -0.00000 -0.00000 -0.00001 0.00115 D15 -3.13355 0.00000 -0.00000 0.00000 0.00000 -3.13355 D16 0.00713 -0.00000 -0.00000 0.00001 0.00000 0.00713 D17 -3.13335 -0.00000 -0.00000 0.00000 -0.00000 -3.13335 D18 3.10106 -0.00000 -0.00000 -0.00000 -0.00001 3.10105 D19 -0.03943 -0.00000 -0.00000 -0.00001 -0.00001 -0.03944 D20 1.78453 0.00000 -0.00001 0.00003 0.00002 1.78455 D21 -0.32929 0.00000 -0.00001 0.00004 0.00003 -0.32926 D22 -2.40831 0.00000 -0.00001 0.00004 0.00003 -2.40828 D23 -1.30482 0.00000 -0.00001 0.00004 0.00003 -1.30479 D24 2.86454 0.00000 -0.00001 0.00004 0.00004 2.86458 D25 0.78552 0.00000 -0.00001 0.00005 0.00004 0.78556 D26 0.01003 -0.00000 -0.00002 -0.00001 -0.00003 0.01000 D27 -3.08260 -0.00000 -0.00000 -0.00003 -0.00003 -3.08263 D28 -0.01227 -0.00000 -0.00001 -0.00000 -0.00001 -0.01228 D29 3.14080 0.00000 0.00001 0.00000 0.00001 3.14082 D30 1.14401 -0.00000 -0.00003 0.00000 -0.00003 1.14398 D31 -0.96064 0.00000 -0.00003 0.00001 -0.00002 -0.96066 D32 -3.00855 -0.00000 -0.00001 -0.00002 -0.00003 -3.00859 D33 -3.05023 -0.00000 -0.00002 -0.00001 -0.00004 -3.05027 D34 1.12830 0.00000 -0.00002 -0.00001 -0.00003 1.12827 D35 -0.91962 -0.00000 -0.00001 -0.00003 -0.00004 -0.91966 D36 -0.96372 -0.00000 -0.00002 -0.00001 -0.00003 -0.96375 D37 -3.06837 0.00000 -0.00002 -0.00000 -0.00003 -3.06840 D38 1.16690 0.00000 -0.00001 -0.00003 -0.00004 1.16686 D39 -0.05637 0.00000 0.00001 -0.00004 -0.00002 -0.05640 D40 -3.13166 0.00000 0.00001 -0.00004 -0.00003 -3.13169 D41 1.98208 0.00000 0.00001 -0.00004 -0.00003 1.98205 D42 -1.09321 0.00000 0.00002 -0.00005 -0.00004 -1.09325 D43 -2.18568 -0.00000 0.00001 -0.00005 -0.00004 -2.18572 D44 1.02222 -0.00000 0.00001 -0.00006 -0.00005 1.02217 D45 0.09823 0.00000 -0.00002 0.00006 0.00003 0.09826 D46 -3.02623 0.00000 -0.00001 0.00003 0.00002 -3.02621 D47 -1.96286 -0.00000 -0.00004 0.00008 0.00004 -1.96282 D48 1.19587 -0.00000 -0.00003 0.00005 0.00003 1.19590 D49 2.22099 0.00000 -0.00003 0.00008 0.00005 2.22104 D50 -0.90346 0.00000 -0.00002 0.00006 0.00004 -0.90343 D51 -3.10212 -0.00000 0.00000 -0.00001 -0.00001 -3.10213 D52 -0.03734 0.00000 -0.00001 0.00002 0.00001 -0.03733 D53 -0.02502 -0.00000 0.00000 -0.00001 -0.00000 -0.02502 D54 3.03976 0.00000 -0.00001 0.00003 0.00002 3.03977 D55 0.06412 0.00000 -0.00000 0.00002 0.00002 0.06414 D56 -3.12469 0.00000 -0.00001 0.00002 0.00001 -3.12468 D57 -3.01197 0.00000 -0.00000 0.00001 0.00001 -3.01196 D58 0.08240 0.00000 -0.00001 0.00001 0.00001 0.08241 D59 -3.14018 -0.00000 0.00000 -0.00001 -0.00001 -3.14019 D60 -0.06778 -0.00000 0.00000 0.00000 0.00000 -0.06778 D61 0.07528 -0.00000 0.00002 -0.00004 -0.00003 0.07526 D62 -3.13551 -0.00000 0.00001 -0.00003 -0.00002 -3.13552 D63 -3.10994 -0.00000 -0.00000 0.00001 0.00000 -3.10993 D64 0.10790 0.00000 -0.00000 0.00001 0.00001 0.10791 D65 0.10170 -0.00000 -0.00000 -0.00001 -0.00001 0.10170 D66 -2.96364 0.00000 0.00000 -0.00001 -0.00000 -2.96365 D67 -0.04350 0.00000 -0.00000 0.00002 0.00001 -0.04349 D68 3.01817 0.00000 -0.00000 0.00001 0.00001 3.01818 D69 3.04515 -0.00000 0.00000 -0.00002 -0.00002 3.04514 D70 -0.04802 -0.00000 0.00001 -0.00002 -0.00001 -0.04803 D71 0.08362 0.00000 0.00004 -0.00007 -0.00004 0.08358 D72 -3.11348 -0.00000 0.00002 -0.00005 -0.00003 -3.11352 D73 -3.07481 0.00000 0.00003 -0.00005 -0.00002 -3.07483 D74 0.01127 -0.00000 0.00001 -0.00003 -0.00002 0.01125 D75 0.00896 0.00000 0.00003 0.00001 0.00004 0.00900 D76 3.13832 0.00000 0.00001 0.00001 0.00002 3.13834 D77 -3.12209 0.00000 0.00002 0.00000 0.00002 -3.12207 D78 0.00727 -0.00000 0.00000 0.00000 0.00000 0.00727 D79 -3.06003 -0.00000 0.00011 0.00005 0.00015 -3.05988 D80 0.08092 -0.00000 0.00011 0.00004 0.00015 0.08108 D81 0.09438 0.00000 0.00013 0.00005 0.00017 0.09456 D82 -3.04784 0.00000 0.00012 0.00005 0.00017 -3.04767 D83 -3.13859 0.00000 0.00000 -0.00000 0.00000 -3.13859 D84 0.01062 0.00000 0.00001 0.00000 0.00002 0.01063 D85 0.00363 -0.00000 0.00000 0.00000 0.00001 0.00364 D86 -3.13034 -0.00000 0.00001 0.00000 0.00002 -3.13033 D87 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13889 D88 -0.00184 -0.00000 -0.00000 0.00000 -0.00000 -0.00184 D89 -0.00331 -0.00000 -0.00000 -0.00000 -0.00001 -0.00332 D90 3.13914 0.00000 -0.00000 -0.00000 -0.00001 3.13913 D91 -0.00135 0.00000 -0.00000 0.00000 -0.00000 -0.00135 D92 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D93 3.13277 0.00000 -0.00001 -0.00000 -0.00001 3.13276 D94 -0.00613 0.00000 -0.00001 -0.00000 -0.00001 -0.00614 D95 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D96 -3.14155 -0.00000 -0.00000 0.00000 -0.00000 -3.14155 D97 3.13763 0.00000 -0.00001 -0.00000 -0.00001 3.13762 D98 -0.00263 -0.00000 -0.00000 -0.00000 -0.00000 -0.00263 D99 0.00161 -0.00000 0.00000 -0.00000 0.00000 0.00161 D100 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D101 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D102 -0.00050 0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D103 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D104 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D105 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D106 0.00062 0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000597 0.000006 NO RMS Displacement 0.000104 0.000004 NO Predicted change in Energy=-7.461284D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190797 5.343895 7.724495 2 9 0 -0.329571 7.413504 1.480493 3 9 0 2.979847 10.161938 4.814394 4 8 0 2.742743 5.924888 5.047963 5 1 0 1.793310 5.749210 5.016886 6 7 0 5.123529 6.102739 1.592533 7 7 0 4.904769 8.157511 2.514385 8 7 0 4.748819 7.196810 3.450165 9 7 0 1.895008 7.712880 8.752980 10 7 0 -0.120348 9.175079 15.933885 11 6 0 5.127264 7.450609 1.422589 12 6 0 4.877286 5.981619 2.881335 13 6 0 4.435340 7.538624 4.812226 14 6 0 2.942172 7.316127 5.145039 15 6 0 2.031376 8.100137 4.136923 16 6 0 1.214563 7.398351 3.245319 17 6 0 0.449451 8.102327 2.327136 18 6 0 0.413380 9.500425 2.323348 19 6 0 1.258685 10.157798 3.183428 20 6 0 2.072275 9.492255 4.052231 21 6 0 2.592184 7.835273 6.479885 22 6 0 2.219632 7.112605 7.602412 23 6 0 1.741305 5.491680 9.351172 24 6 0 1.635974 6.830641 9.731954 25 6 0 1.261829 7.311130 11.071220 26 6 0 1.077594 6.430520 12.144868 27 6 0 0.721834 6.905816 13.396490 28 6 0 0.545297 8.281340 13.594067 29 6 0 0.730254 9.170806 12.527539 30 6 0 1.085531 8.685400 11.280012 31 6 0 0.178141 8.775247 14.884751 32 1 0 5.305080 7.926622 0.467995 33 1 0 4.782840 5.062377 3.441029 34 1 0 1.208681 6.315913 3.197613 35 1 0 -0.322822 10.007440 1.701788 36 1 0 2.609551 8.912061 6.611822 37 1 0 1.565892 4.610394 9.952658 38 1 0 1.217662 5.362524 12.014353 39 1 0 0.581627 6.219805 14.224745 40 1 0 0.593600 10.235451 12.683781 41 1 0 1.231145 9.364582 10.447452 42 1 0 4.696047 8.585553 4.955290 43 1 0 5.025432 6.916097 5.490348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044367 0.000000 3 F 5.683734 5.442521 0.000000 4 O 2.793926 4.937806 4.250102 0.000000 5 H 2.766482 4.447761 4.573952 0.966049 0.000000 6 N 6.839424 5.609541 5.608284 4.199972 4.789732 7 N 6.513627 5.387095 3.607366 4.009736 4.663004 8 N 5.314760 5.451294 3.712461 2.862707 3.644886 9 N 2.599493 7.611008 4.763110 4.200324 4.221935 10 N 9.349515 14.561849 11.585689 11.715986 11.600841 11 C 7.264648 5.457268 4.844280 4.599686 5.189314 12 C 5.574954 5.578890 4.981170 3.042001 3.758391 13 C 4.282069 5.815537 3.000040 2.350447 3.197531 14 C 3.332846 4.913520 2.865203 1.408809 1.947186 15 C 4.526915 3.619690 2.368457 2.463279 2.521481 16 C 5.023628 2.345036 3.635331 2.784951 2.488586 17 C 6.306562 1.340953 4.102603 4.171730 3.818098 18 C 7.043319 2.370152 3.637260 5.062995 4.819851 19 C 6.683097 3.599123 2.371174 4.857617 4.804481 20 C 5.541521 4.087041 1.361269 3.763923 3.875405 21 C 2.813739 5.805899 2.887476 2.392204 2.670248 22 C 1.773153 6.638288 4.201120 2.865227 2.953902 23 C 1.694096 8.362388 6.627794 4.439387 4.342242 24 C 2.558932 8.502335 6.089822 4.897458 4.840052 25 C 3.991686 9.722401 7.087070 6.355659 6.275111 26 C 4.686114 10.801632 8.442624 7.307150 7.196148 27 C 6.063742 11.973061 9.452689 8.645472 8.526638 28 C 6.766693 12.176092 9.303029 9.133320 9.029798 29 C 6.312500 11.236038 8.095407 8.398223 8.321496 30 C 5.002896 9.982525 6.897305 7.014643 6.953337 31 C 8.191106 13.482813 10.544409 10.557657 10.447029 32 H 8.308191 5.747845 5.412442 5.616816 6.145410 33 H 5.014581 5.958879 5.580541 2.736450 3.448529 34 H 4.733079 2.553317 4.532430 2.435168 1.993163 35 H 8.021218 2.603367 4.540904 6.104245 5.796586 36 H 3.761012 6.100381 2.220374 3.374404 3.635065 37 H 2.427600 9.122927 7.695497 5.212380 5.070549 38 H 4.398888 10.842632 8.830577 7.153511 7.031745 39 H 6.753510 12.832426 10.480772 9.432429 9.299156 40 H 7.146529 11.590052 8.223554 9.028039 8.963646 41 H 4.949883 9.308539 5.951897 6.578062 6.548128 42 H 4.945010 6.221314 2.334563 3.301989 4.058881 43 H 3.936799 6.708383 3.895743 2.527621 3.468775 6 7 8 9 10 6 N 0.000000 7 N 2.262687 0.000000 8 N 2.188194 1.350167 0.000000 9 N 8.017973 6.940924 6.044039 0.000000 10 N 15.576003 14.365592 13.544948 7.600335 0.000000 11 C 1.358546 1.319558 2.078148 8.015666 15.527039 12 C 1.317693 2.206788 1.347872 6.809365 14.336791 13 C 3.591906 2.425585 1.438860 4.691821 12.129451 14 C 4.341765 3.388223 2.480082 3.777725 11.368110 15 C 4.474922 3.300350 2.944849 4.634279 12.039673 16 C 4.437378 3.837735 3.545920 5.558440 12.881710 17 C 5.136632 4.459593 4.534944 6.597937 13.660860 18 C 5.853534 4.691747 5.037101 6.835985 13.624882 19 C 5.823355 4.212208 4.584717 6.115753 12.862411 20 C 5.181610 3.488486 3.577071 5.029377 12.086434 21 C 5.770233 4.601856 3.773316 2.380755 9.926279 22 C 6.750636 5.847206 4.862616 1.337728 8.896221 23 C 8.485830 7.990984 6.839189 2.305469 7.769510 24 C 8.884990 8.033611 7.020310 1.343069 6.858936 25 C 10.306233 9.338458 8.381685 2.436505 5.387971 26 C 11.306140 10.505997 9.469053 3.717192 4.829526 27 C 12.623519 11.725353 10.734555 4.856941 3.506737 28 C 13.028558 11.907128 11.033792 5.057766 2.591640 29 C 12.177366 10.895714 10.121474 4.210641 3.510945 30 C 10.808460 9.576088 8.771664 2.826117 4.832439 31 C 14.431986 13.257020 12.415004 6.455608 1.161742 32 H 2.150371 2.097921 3.120158 8.961878 16.437386 33 H 2.148339 3.233171 2.134724 6.601633 14.036631 34 H 4.236479 4.185613 3.656821 5.769286 13.120738 35 H 6.702340 5.604486 6.056237 7.739708 14.257854 36 H 6.277391 4.756718 4.185049 2.556005 9.717118 37 H 9.207365 8.891460 7.687847 3.342599 7.710696 38 H 11.154284 10.566746 9.443463 4.076706 5.629261 39 H 13.424431 12.632371 11.593602 5.821895 3.485337 40 H 12.673411 11.239246 10.571606 4.848529 3.492461 41 H 10.207833 8.825309 8.126210 2.457655 5.653618 42 H 4.201814 2.486927 2.048608 4.798940 12.003114 43 H 3.982981 3.226767 2.077898 4.591207 11.859575 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519508 0.000000 14 C 4.318489 3.263423 1.545904 0.000000 15 C 4.168216 3.763485 2.559370 1.568604 0.000000 16 C 4.316748 3.944002 3.584449 2.569110 1.398086 17 C 4.808833 4.940674 4.730829 3.843481 2.403709 18 C 5.218603 5.711375 5.120482 4.373544 2.804954 19 C 5.039378 5.534076 4.427662 3.841503 2.395866 20 C 4.518440 4.643667 3.158851 2.585823 1.395291 21 C 5.670172 4.648364 2.503260 1.474388 2.423661 22 C 6.838040 5.534512 3.588313 2.569469 3.608362 23 C 8.841072 7.206470 5.661257 4.739435 5.837515 24 C 9.034324 7.626134 5.704508 4.793917 5.750855 25 C 10.395053 9.050599 7.021248 6.159805 7.021340 26 C 11.506854 10.022585 8.140638 7.297846 8.235563 27 C 12.770236 11.344179 9.374442 8.554806 9.427666 28 C 13.031862 11.782083 9.633525 8.835312 9.574907 29 C 12.067008 10.973515 8.713078 7.926772 8.558135 30 C 10.725162 9.603416 7.373504 6.554382 7.229169 31 C 14.404107 13.189705 11.004941 10.228924 10.927308 32 H 1.081414 3.128938 4.447397 5.275488 4.920191 33 H 3.145852 1.080363 2.851795 3.372105 4.157260 34 H 4.448994 3.697357 3.809636 2.792470 2.177748 35 H 6.026507 6.681294 6.197579 5.455211 3.887150 36 H 5.950031 5.258008 2.908330 2.192965 2.668077 37 H 9.670175 7.927749 6.575128 5.685802 6.798365 38 H 11.481749 9.858405 8.182878 7.346971 8.379174 39 H 13.640854 12.131874 10.256018 9.445378 10.363473 40 H 12.454875 11.512298 9.164782 8.418485 8.926117 41 H 10.014549 9.054551 6.734742 5.936275 6.485520 42 H 3.735509 3.333858 1.088346 2.173367 2.829457 43 H 4.103991 2.775274 1.093434 2.149240 3.492575 16 17 18 19 20 16 C 0.000000 17 C 1.387097 0.000000 18 C 2.431181 1.398569 0.000000 19 C 2.760493 2.369189 1.373468 0.000000 20 C 2.402334 2.746163 2.396046 1.363707 0.000000 21 C 3.542761 4.680593 4.979630 4.247231 2.984861 22 C 4.480633 5.651692 6.068999 5.451976 4.276474 23 C 6.418278 7.604042 8.199008 7.748977 6.647775 24 C 6.525052 7.606336 7.969311 7.354965 6.287590 25 C 7.826529 8.817310 9.057490 8.385750 7.394615 26 C 8.953068 9.978846 10.311534 9.707358 8.709442 27 C 10.175050 11.137164 11.377241 10.731740 9.789205 28 C 10.407890 11.268761 11.337225 10.602426 9.738820 29 C 9.462333 10.260054 10.214429 9.410941 8.586919 30 C 8.138147 8.994363 9.018751 8.231198 7.339312 31 C 11.766324 12.578558 12.584516 11.832159 11.020224 32 H 4.972417 5.202346 5.463325 5.359574 5.074345 33 H 4.269388 5.409280 6.327532 6.200753 5.229201 34 H 1.083505 2.127307 3.396757 3.842236 3.400782 35 H 3.399027 2.148702 1.088759 2.172332 3.395069 36 H 3.945966 4.866234 4.853900 3.889805 2.678954 37 H 7.272175 8.461006 9.134936 8.757314 7.674896 38 H 9.002253 10.096477 10.568097 10.048959 9.010018 39 H 11.060623 12.046347 12.346417 11.742099 10.789393 40 H 9.875186 10.575023 10.388037 9.523922 8.788770 41 H 7.465725 8.254930 8.166287 7.307257 6.451562 42 H 4.056375 5.017398 5.109339 4.174555 2.919213 43 H 4.449207 5.687939 6.162764 5.478950 4.174434 21 22 23 24 25 21 C 0.000000 22 C 1.386041 0.000000 23 C 3.802724 2.431945 0.000000 24 C 3.535473 2.226007 1.396032 0.000000 25 C 4.808838 3.604085 2.549286 1.471220 0.000000 26 C 6.029871 4.733222 3.021037 2.508792 1.400763 27 C 7.225062 5.988113 4.404962 3.777582 2.421313 28 C 7.416219 6.330029 5.216780 4.267321 2.796334 29 C 6.467190 5.541778 4.964624 3.756594 2.421122 30 C 5.102346 4.157476 3.788180 2.477822 1.401175 31 C 8.795051 7.743676 6.621615 5.697200 4.226232 32 H 6.596285 7.815531 9.876248 10.024193 11.364642 33 H 4.660748 5.300055 6.660708 7.252948 8.699093 34 H 3.872447 4.589008 6.231319 6.568495 7.936433 35 H 6.003814 7.047092 9.119528 8.855083 9.877624 36 H 1.084980 2.090777 4.467315 3.874969 4.926009 37 H 4.849049 3.494580 1.081305 2.232290 2.938981 38 H 6.215636 4.850974 2.717244 2.745852 2.165298 39 H 8.163022 6.880076 5.062285 4.655099 3.405640 40 H 6.945756 6.181946 5.909896 4.625210 3.405663 41 H 4.464616 3.760686 4.057272 2.663959 2.146321 42 H 2.704358 3.912731 6.134031 5.938037 7.128998 43 H 2.782941 3.517377 5.265018 5.430188 6.742914 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788593 2.425969 1.401015 0.000000 30 C 2.415061 2.789027 2.410388 1.384978 0.000000 31 C 3.716682 2.450571 1.429899 2.453109 3.718275 32 H 12.508370 13.754787 13.966930 12.957995 11.630995 33 H 9.558110 10.908769 11.463101 10.764167 9.393936 34 H 8.948949 10.227517 10.601379 9.768665 8.423468 35 H 11.127148 12.144028 12.048210 10.908978 9.771060 36 H 6.254561 7.322583 7.308263 6.212440 4.915894 37 H 2.890861 4.223905 5.270419 5.303363 4.312573 38 H 1.085020 2.130234 3.386305 3.873492 3.405616 39 H 2.148552 1.084563 2.156155 3.407493 3.873568 40 H 3.873265 3.407473 2.156271 1.084692 2.148307 41 H 3.393157 3.873210 3.397792 2.148302 1.084273 42 H 8.332310 9.479965 9.589043 8.567904 7.283399 43 H 7.752667 9.001563 9.359795 8.547182 7.223120 31 32 33 34 35 31 C 0.000000 32 H 15.324768 0.000000 33 H 12.882058 4.161198 0.000000 34 H 11.987474 5.179351 3.795421 0.000000 35 H 13.249897 6.125792 7.317540 4.267360 0.000000 36 H 8.623910 6.781119 5.440329 4.512122 5.822980 37 H 6.602832 10.720902 7.276974 6.976176 10.038536 38 H 4.578916 12.513991 9.289912 8.868142 11.414786 39 H 2.669962 14.644877 11.630922 11.045365 13.114445 40 H 2.673774 13.294893 11.390298 10.282436 11.022522 41 H 4.598451 10.874476 8.956197 7.864798 8.905881 42 H 10.910621 4.576126 3.835791 4.516904 6.147852 43 H 10.733474 5.130633 2.773957 4.492710 7.246614 36 37 38 39 40 36 H 0.000000 37 H 5.545697 0.000000 38 H 6.612406 2.222059 0.000000 39 H 8.325702 4.670086 2.454649 0.000000 40 H 6.533308 6.328164 4.958126 4.301178 0.000000 41 H 4.100833 4.791573 4.297887 4.957766 2.483153 42 H 2.684059 7.111501 8.503967 10.413838 8.904033 43 H 3.328372 6.098926 7.712026 9.824557 9.077705 41 42 43 41 H 0.000000 42 H 6.540357 0.000000 43 H 6.705562 1.783778 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179515 0.0584197 0.0553547 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3551955468 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= -0.000112 0.000068 -0.000040 Rot= 1.000000 -0.000001 0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1709 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3210 1002. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000301 0.000001753 0.000000106 2 9 -0.000001404 -0.000000741 -0.000000421 3 9 -0.000001962 -0.000000470 -0.000000978 4 8 0.000004120 0.000003881 0.000000184 5 1 -0.000004143 -0.000000535 -0.000000543 6 7 0.000000428 0.000001438 -0.000001349 7 7 0.000000837 0.000000720 0.000001197 8 7 0.000000151 0.000000930 -0.000002132 9 7 -0.000000247 0.000000492 0.000002047 10 7 0.000001114 -0.000000491 -0.000000508 11 6 -0.000002240 -0.000001713 -0.000000071 12 6 -0.000000945 0.000000977 0.000001208 13 6 -0.000000182 0.000001087 -0.000000311 14 6 -0.000002792 -0.000004828 0.000001181 15 6 -0.000000886 0.000001218 -0.000002107 16 6 0.000000140 -0.000000593 0.000000995 17 6 0.000000532 0.000002210 0.000001625 18 6 -0.000000634 -0.000000920 0.000000161 19 6 -0.000001995 -0.000001725 -0.000000254 20 6 0.000002448 0.000000934 0.000001414 21 6 0.000000902 0.000000730 0.000000611 22 6 0.000000789 -0.000002631 -0.000001682 23 6 0.000000299 -0.000000660 -0.000000225 24 6 0.000000643 0.000000880 -0.000000321 25 6 0.000000654 0.000000358 -0.000000233 26 6 0.000000483 0.000000509 0.000000465 27 6 0.000000893 0.000000371 -0.000000554 28 6 0.000000984 -0.000000427 -0.000000742 29 6 0.000000442 -0.000000977 0.000000798 30 6 0.000000470 -0.000000801 -0.000000154 31 6 0.000000253 0.000000141 0.000001844 32 1 -0.000000644 0.000000457 -0.000000687 33 1 -0.000000064 -0.000000307 -0.000000529 34 1 -0.000000338 -0.000000506 -0.000000354 35 1 -0.000000735 0.000000158 0.000000012 36 1 -0.000000465 -0.000000012 0.000000343 37 1 0.000000584 -0.000000513 0.000000294 38 1 0.000000882 -0.000000741 -0.000000183 39 1 0.000000888 -0.000000420 0.000000576 40 1 0.000000318 0.000000127 0.000000343 41 1 0.000000314 0.000000018 -0.000000130 42 1 -0.000000739 0.000000753 -0.000000490 43 1 0.000000546 -0.000000130 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004828 RMS 0.000001214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004155 RMS 0.000000575 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= -9.05D-10 DEPred=-7.46D-10 R= 1.21D+00 Trust test= 1.21D+00 RLast= 4.00D-04 DXMaxT set to 8.48D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00084 0.00319 0.00436 0.00646 0.01068 Eigenvalues --- 0.01293 0.01497 0.01543 0.01701 0.01795 Eigenvalues --- 0.01821 0.01863 0.02025 0.02033 0.02072 Eigenvalues --- 0.02075 0.02103 0.02137 0.02143 0.02178 Eigenvalues --- 0.02182 0.02208 0.02211 0.02215 0.02231 Eigenvalues --- 0.02291 0.02311 0.02384 0.02467 0.02519 Eigenvalues --- 0.02520 0.02616 0.03588 0.04685 0.04824 Eigenvalues --- 0.05546 0.06235 0.06397 0.07339 0.07749 Eigenvalues --- 0.07958 0.08221 0.09464 0.12715 0.13010 Eigenvalues --- 0.15590 0.15768 0.15964 0.15976 0.15991 Eigenvalues --- 0.16002 0.16006 0.16017 0.16028 0.16163 Eigenvalues --- 0.16428 0.16782 0.19391 0.21861 0.22096 Eigenvalues --- 0.22571 0.22979 0.23572 0.23666 0.23817 Eigenvalues --- 0.23859 0.24266 0.24453 0.24897 0.25017 Eigenvalues --- 0.25044 0.25062 0.25613 0.25874 0.26162 Eigenvalues --- 0.27430 0.28285 0.31846 0.33386 0.34297 Eigenvalues --- 0.34540 0.34827 0.34960 0.35225 0.35322 Eigenvalues --- 0.35371 0.35414 0.35463 0.35530 0.35706 Eigenvalues --- 0.35827 0.35908 0.36488 0.37584 0.39721 Eigenvalues --- 0.40024 0.41090 0.41402 0.41799 0.42460 Eigenvalues --- 0.43583 0.43931 0.44737 0.45542 0.45877 Eigenvalues --- 0.46474 0.46671 0.46881 0.47479 0.48946 Eigenvalues --- 0.49205 0.51077 0.51758 0.52416 0.52689 Eigenvalues --- 0.53977 0.54631 0.55505 0.57061 0.58520 Eigenvalues --- 0.60817 0.67006 1.26925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.42097522D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63597 0.36403 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009524 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 3.35077 -0.00000 0.00000 -0.00001 -0.00001 3.35077 R2 3.20138 0.00000 0.00000 -0.00000 -0.00000 3.20137 R3 2.53403 0.00000 -0.00000 0.00001 0.00000 2.53404 R4 2.57243 -0.00000 0.00000 -0.00001 -0.00001 2.57242 R5 1.82557 0.00000 -0.00000 0.00001 0.00001 1.82557 R6 2.66226 -0.00000 0.00000 -0.00001 -0.00001 2.66226 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49008 0.00000 -0.00000 0.00000 0.00000 2.49008 R9 2.55145 -0.00000 0.00000 -0.00000 -0.00000 2.55144 R10 2.49360 0.00000 -0.00000 0.00000 0.00000 2.49360 R11 2.54711 -0.00000 0.00000 -0.00000 -0.00000 2.54711 R12 2.71905 0.00000 -0.00000 0.00000 0.00000 2.71905 R13 2.52794 0.00000 -0.00000 0.00000 0.00000 2.52794 R14 2.53803 -0.00000 -0.00000 -0.00000 -0.00000 2.53803 R15 2.19537 -0.00000 0.00000 -0.00000 -0.00000 2.19537 R16 2.04358 0.00000 -0.00000 0.00000 0.00000 2.04358 R17 2.04159 0.00000 -0.00000 0.00000 0.00000 2.04159 R18 2.92133 0.00000 -0.00000 0.00001 0.00001 2.92134 R19 2.05668 0.00000 -0.00000 0.00000 0.00000 2.05668 R20 2.06629 0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.96423 0.00000 0.00000 -0.00001 -0.00000 2.96423 R22 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R23 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R24 2.63672 -0.00000 0.00000 -0.00000 -0.00000 2.63672 R25 2.62123 0.00000 0.00000 0.00000 0.00000 2.62123 R26 2.04753 0.00000 -0.00000 0.00000 0.00000 2.04753 R27 2.64291 -0.00000 0.00000 -0.00001 -0.00000 2.64291 R28 2.59548 -0.00000 0.00000 -0.00000 -0.00000 2.59548 R29 2.05746 0.00000 -0.00000 0.00000 0.00000 2.05746 R30 2.57703 0.00000 -0.00000 0.00000 0.00000 2.57703 R31 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R32 2.05032 -0.00000 -0.00000 0.00000 0.00000 2.05032 R33 2.63812 0.00000 -0.00000 0.00000 0.00000 2.63812 R34 2.04337 0.00000 -0.00000 0.00000 0.00000 2.04337 R35 2.78020 -0.00000 0.00000 -0.00000 -0.00000 2.78020 R36 2.64706 -0.00000 0.00000 -0.00000 -0.00000 2.64706 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.61782 -0.00000 -0.00000 0.00000 0.00000 2.61782 R39 2.05039 0.00000 -0.00000 0.00000 0.00000 2.05039 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04953 0.00000 -0.00000 0.00000 0.00000 2.04953 R42 2.64753 -0.00000 0.00000 -0.00000 -0.00000 2.64753 R43 2.70212 0.00000 -0.00000 0.00001 0.00000 2.70212 R44 2.61723 0.00000 -0.00000 0.00000 0.00000 2.61723 R45 2.04977 0.00000 -0.00000 0.00000 0.00000 2.04977 R46 2.04898 0.00000 -0.00000 0.00000 0.00000 2.04898 A1 1.55420 0.00000 -0.00000 0.00000 0.00000 1.55421 A2 1.89750 -0.00000 0.00000 -0.00000 -0.00000 1.89750 A3 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78652 A4 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A5 1.91558 0.00000 -0.00000 0.00000 0.00000 1.91558 A6 2.10857 0.00000 -0.00000 0.00000 0.00000 2.10857 A7 2.25807 -0.00000 0.00000 -0.00001 -0.00000 2.25807 A8 1.95948 -0.00000 -0.00000 0.00000 0.00000 1.95948 A9 2.01256 0.00000 -0.00000 0.00000 0.00000 2.01256 A10 2.15028 -0.00000 0.00000 -0.00000 -0.00000 2.15028 A11 2.12032 -0.00000 -0.00000 0.00000 0.00000 2.12032 A12 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A13 2.21586 -0.00000 -0.00000 0.00000 -0.00000 2.21586 A14 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A15 1.96064 0.00000 -0.00000 0.00000 0.00000 1.96064 A16 1.87629 -0.00000 0.00000 -0.00001 -0.00000 1.87629 A17 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91160 A18 1.91933 -0.00000 0.00000 -0.00000 -0.00000 1.91933 A19 1.88158 0.00000 -0.00000 0.00001 0.00001 1.88158 A20 1.91439 0.00000 -0.00000 0.00000 0.00000 1.91439 A21 1.83799 0.00000 -0.00000 0.00001 0.00000 1.83800 A22 1.94669 -0.00000 0.00000 -0.00000 -0.00000 1.94668 A23 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A24 1.92894 -0.00000 0.00001 -0.00002 -0.00001 1.92893 A25 1.95359 -0.00000 0.00001 -0.00002 -0.00001 1.95358 A26 1.84215 0.00000 -0.00001 0.00003 0.00002 1.84217 A27 2.09232 -0.00000 -0.00000 0.00000 -0.00000 2.09232 A28 2.11843 0.00000 0.00000 -0.00000 -0.00000 2.11843 A29 2.07058 0.00000 -0.00000 0.00000 0.00000 2.07058 A30 2.08248 -0.00000 -0.00000 0.00000 0.00000 2.08248 A31 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A32 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 A33 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A34 2.09072 -0.00000 -0.00000 -0.00000 -0.00000 2.09072 A35 2.12159 0.00000 -0.00000 0.00000 0.00000 2.12159 A36 2.04980 -0.00000 0.00000 -0.00001 -0.00001 2.04979 A37 2.07660 0.00000 -0.00000 0.00001 0.00000 2.07660 A38 2.15408 0.00000 -0.00000 0.00000 0.00000 2.15409 A39 2.13240 0.00000 -0.00000 0.00001 0.00001 2.13241 A40 2.06735 0.00000 -0.00000 0.00001 0.00000 2.06735 A41 2.11107 0.00000 -0.00000 0.00001 0.00000 2.11107 A42 2.10379 -0.00000 0.00000 -0.00001 -0.00001 2.10378 A43 2.23122 -0.00000 -0.00000 0.00000 -0.00000 2.23121 A44 2.04401 0.00000 -0.00000 0.00001 0.00001 2.04401 A45 2.00785 -0.00000 0.00000 -0.00001 -0.00000 2.00785 A46 1.96540 -0.00000 0.00000 -0.00000 0.00000 1.96540 A47 2.18979 0.00000 -0.00000 0.00000 0.00000 2.18979 A48 2.12685 -0.00000 0.00000 -0.00000 -0.00000 2.12684 A49 1.94507 -0.00000 -0.00000 -0.00000 -0.00000 1.94507 A50 2.10141 0.00000 -0.00000 -0.00000 -0.00000 2.10141 A51 2.23666 0.00000 0.00000 0.00000 0.00000 2.23666 A52 2.00056 0.00000 0.00000 -0.00000 -0.00000 2.00056 A53 2.09214 -0.00000 -0.00000 -0.00000 -0.00000 2.09214 A54 2.19041 0.00000 -0.00000 0.00001 0.00000 2.19042 A55 2.12452 -0.00000 0.00000 0.00000 0.00000 2.12452 A56 2.08055 0.00000 -0.00000 0.00000 -0.00000 2.08055 A57 2.07811 -0.00000 -0.00000 -0.00000 -0.00000 2.07811 A58 2.10668 0.00000 0.00000 -0.00000 0.00000 2.10668 A59 2.10554 -0.00000 0.00000 -0.00000 0.00000 2.10554 A60 2.07094 0.00000 -0.00000 0.00000 -0.00000 2.07094 A61 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A62 2.10153 0.00000 -0.00000 0.00000 0.00000 2.10153 A63 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A64 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A65 2.09307 0.00000 -0.00000 0.00000 0.00000 2.09307 A66 2.09641 -0.00000 0.00000 -0.00000 -0.00000 2.09641 A67 2.09100 0.00000 0.00000 -0.00000 0.00000 2.09100 A68 2.09077 -0.00000 0.00000 -0.00000 -0.00000 2.09077 A69 2.10142 0.00000 -0.00000 0.00000 0.00000 2.10142 A70 2.10627 -0.00000 0.00000 0.00000 0.00000 2.10627 A71 2.07493 0.00000 -0.00000 -0.00000 -0.00000 2.07493 A72 2.10198 0.00000 -0.00000 0.00000 -0.00000 2.10198 A73 3.14027 0.00000 -0.00000 0.00001 0.00000 3.14028 A74 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D1 -0.00416 0.00000 -0.00001 0.00002 0.00000 -0.00415 D2 3.08637 0.00000 -0.00002 0.00004 0.00002 3.08639 D3 -0.00258 -0.00000 0.00002 -0.00002 -0.00000 -0.00259 D4 3.12941 -0.00000 0.00001 0.00000 0.00001 3.12943 D5 -2.88586 0.00000 -0.00001 0.00002 0.00002 -2.88584 D6 -0.79291 -0.00000 -0.00000 0.00000 0.00000 -0.79291 D7 1.26880 0.00000 -0.00001 0.00004 0.00003 1.26883 D8 0.00294 0.00000 -0.00000 0.00001 0.00001 0.00294 D9 3.13751 -0.00000 0.00000 -0.00000 -0.00000 3.13751 D10 -0.00589 -0.00000 0.00000 0.00000 0.00000 -0.00589 D11 3.13454 -0.00000 0.00000 -0.00001 -0.00000 3.13453 D12 -0.00483 0.00000 -0.00000 0.00001 0.00001 -0.00482 D13 -3.10352 0.00000 -0.00000 0.00002 0.00002 -3.10350 D14 0.00115 -0.00000 0.00000 -0.00001 -0.00001 0.00114 D15 -3.13355 -0.00000 -0.00000 -0.00000 -0.00000 -3.13355 D16 0.00713 -0.00000 -0.00000 -0.00001 -0.00001 0.00712 D17 -3.13335 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D18 3.10105 -0.00000 0.00000 -0.00002 -0.00002 3.10103 D19 -0.03944 -0.00000 0.00000 -0.00001 -0.00001 -0.03945 D20 1.78455 0.00000 -0.00001 0.00003 0.00002 1.78458 D21 -0.32926 0.00000 -0.00001 0.00004 0.00003 -0.32924 D22 -2.40828 0.00000 -0.00001 0.00004 0.00003 -2.40825 D23 -1.30479 0.00000 -0.00001 0.00004 0.00003 -1.30476 D24 2.86458 0.00000 -0.00001 0.00005 0.00003 2.86461 D25 0.78556 0.00000 -0.00001 0.00005 0.00003 0.78560 D26 0.01000 -0.00000 0.00001 -0.00001 -0.00000 0.01000 D27 -3.08263 -0.00000 0.00001 -0.00003 -0.00002 -3.08265 D28 -0.01228 -0.00000 0.00000 -0.00000 0.00000 -0.01228 D29 3.14082 0.00000 -0.00000 0.00000 -0.00000 3.14081 D30 1.14398 -0.00000 0.00001 -0.00002 -0.00001 1.14398 D31 -0.96066 0.00000 0.00001 -0.00001 -0.00000 -0.96066 D32 -3.00859 -0.00000 0.00001 -0.00002 -0.00001 -3.00860 D33 -3.05027 -0.00000 0.00001 -0.00003 -0.00001 -3.05029 D34 1.12827 0.00000 0.00001 -0.00002 -0.00001 1.12826 D35 -0.91966 -0.00000 0.00002 -0.00003 -0.00002 -0.91968 D36 -0.96375 -0.00000 0.00001 -0.00002 -0.00001 -0.96376 D37 -3.06840 0.00000 0.00001 -0.00001 -0.00000 -3.06840 D38 1.16686 -0.00000 0.00001 -0.00003 -0.00001 1.16685 D39 -0.05640 0.00000 0.00001 -0.00003 -0.00002 -0.05642 D40 -3.13169 0.00000 0.00001 -0.00003 -0.00002 -3.13171 D41 1.98205 0.00000 0.00001 -0.00003 -0.00002 1.98202 D42 -1.09325 0.00000 0.00001 -0.00004 -0.00002 -1.09327 D43 -2.18572 -0.00000 0.00001 -0.00004 -0.00003 -2.18575 D44 1.02217 -0.00000 0.00002 -0.00005 -0.00003 1.02214 D45 0.09826 0.00000 -0.00001 0.00002 0.00001 0.09827 D46 -3.02621 0.00000 -0.00001 0.00001 0.00001 -3.02620 D47 -1.96282 -0.00000 -0.00001 0.00003 0.00001 -1.96280 D48 1.19590 -0.00000 -0.00001 0.00002 0.00001 1.19591 D49 2.22104 0.00000 -0.00002 0.00004 0.00002 2.22106 D50 -0.90343 0.00000 -0.00001 0.00003 0.00002 -0.90341 D51 -3.10213 -0.00000 0.00000 -0.00001 -0.00001 -3.10213 D52 -0.03733 -0.00000 -0.00000 0.00000 0.00000 -0.03733 D53 -0.02502 -0.00000 0.00000 -0.00001 -0.00001 -0.02503 D54 3.03977 -0.00000 -0.00001 0.00001 0.00000 3.03977 D55 0.06414 -0.00000 -0.00001 0.00001 -0.00000 0.06414 D56 -3.12468 0.00000 -0.00001 0.00002 0.00002 -3.12466 D57 -3.01196 -0.00000 -0.00001 0.00000 -0.00000 -3.01196 D58 0.08241 0.00000 -0.00000 0.00002 0.00002 0.08242 D59 -3.14019 -0.00000 0.00000 -0.00001 -0.00000 -3.14019 D60 -0.06778 -0.00000 -0.00000 0.00000 0.00000 -0.06778 D61 0.07526 0.00000 0.00001 -0.00002 -0.00001 0.07524 D62 -3.13552 0.00000 0.00001 -0.00001 -0.00001 -3.13553 D63 -3.10993 -0.00000 -0.00000 0.00000 0.00000 -3.10993 D64 0.10791 -0.00000 -0.00000 0.00000 -0.00000 0.10791 D65 0.10170 -0.00000 0.00000 -0.00001 -0.00000 0.10169 D66 -2.96365 -0.00000 0.00000 -0.00001 -0.00001 -2.96365 D67 -0.04349 0.00000 -0.00000 0.00002 0.00001 -0.04348 D68 3.01818 0.00000 -0.00000 0.00002 0.00001 3.01820 D69 3.04514 0.00000 0.00001 -0.00001 0.00000 3.04514 D70 -0.04803 -0.00000 0.00000 -0.00002 -0.00002 -0.04805 D71 0.08358 -0.00000 0.00001 -0.00005 -0.00004 0.08355 D72 -3.11352 -0.00000 0.00001 -0.00003 -0.00002 -3.11354 D73 -3.07483 -0.00000 0.00001 -0.00004 -0.00003 -3.07487 D74 0.01125 -0.00000 0.00001 -0.00002 -0.00001 0.01124 D75 0.00900 0.00000 -0.00001 0.00002 0.00000 0.00900 D76 3.13834 0.00000 -0.00001 0.00001 0.00001 3.13835 D77 -3.12207 0.00000 -0.00001 -0.00001 -0.00002 -3.12208 D78 0.00727 -0.00000 -0.00000 -0.00001 -0.00001 0.00726 D79 -3.05988 -0.00000 -0.00006 -0.00007 -0.00013 -3.06001 D80 0.08108 -0.00000 -0.00006 -0.00007 -0.00012 0.08095 D81 0.09456 -0.00000 -0.00006 -0.00007 -0.00013 0.09442 D82 -3.04767 -0.00000 -0.00006 -0.00007 -0.00013 -3.04780 D83 -3.13859 0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D84 0.01063 -0.00000 -0.00001 -0.00001 -0.00001 0.01062 D85 0.00364 -0.00000 -0.00000 -0.00000 -0.00000 0.00363 D86 -3.13033 -0.00000 -0.00001 -0.00001 -0.00002 -3.13034 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13890 D88 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D89 -0.00332 0.00000 0.00000 0.00000 0.00001 -0.00331 D90 3.13913 -0.00000 0.00000 0.00000 0.00000 3.13914 D91 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D92 -3.14026 -0.00000 -0.00000 -0.00000 -0.00000 -3.14026 D93 3.13276 0.00000 0.00001 0.00001 0.00001 3.13277 D94 -0.00614 0.00000 0.00000 0.00001 0.00001 -0.00613 D95 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00129 D96 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D97 3.13762 0.00000 0.00000 0.00000 0.00001 3.13763 D98 -0.00263 -0.00000 0.00000 0.00000 0.00000 -0.00263 D99 0.00161 0.00000 -0.00000 -0.00000 -0.00000 0.00161 D100 -3.14076 -0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D101 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D102 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D103 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D104 3.14144 0.00000 -0.00000 0.00000 -0.00000 3.14144 D105 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D106 0.00063 0.00000 -0.00000 -0.00000 -0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000569 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-2.438724D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190790 5.343904 7.724495 2 9 0 -0.329489 7.413412 1.480393 3 9 0 2.979728 10.161957 4.814402 4 8 0 2.742741 5.924902 5.047970 5 1 0 1.793309 5.749209 5.016870 6 7 0 5.123546 6.102769 1.592571 7 7 0 4.904780 8.157549 2.514405 8 7 0 4.748817 7.196855 3.450189 9 7 0 1.895000 7.712881 8.752991 10 7 0 -0.120275 9.175083 15.933915 11 6 0 5.127278 7.450637 1.422615 12 6 0 4.877295 5.981660 2.881374 13 6 0 4.435309 7.538676 4.812243 14 6 0 2.942141 7.316142 5.145042 15 6 0 2.031353 8.100123 4.136897 16 6 0 1.214592 7.398312 3.245267 17 6 0 0.449480 8.102263 2.327065 18 6 0 0.413355 9.500357 2.323282 19 6 0 1.258609 10.157752 3.183391 20 6 0 2.072210 9.492242 4.052210 21 6 0 2.592143 7.835285 6.479886 22 6 0 2.219619 7.112610 7.602418 23 6 0 1.741300 5.491679 9.351172 24 6 0 1.635970 6.830639 9.731962 25 6 0 1.261836 7.311126 11.071231 26 6 0 1.077459 6.430502 12.144843 27 6 0 0.721715 6.905798 13.396470 28 6 0 0.545337 8.281336 13.594089 29 6 0 0.730433 9.170815 12.527596 30 6 0 1.085692 8.685408 11.280063 31 6 0 0.178199 8.775245 14.884779 32 1 0 5.305102 7.926640 0.468018 33 1 0 4.782845 5.062422 3.441075 34 1 0 1.208745 6.315873 3.197560 35 1 0 -0.322845 10.007350 1.701699 36 1 0 2.609480 8.912074 6.611825 37 1 0 1.565903 4.610386 9.952655 38 1 0 1.217392 5.362491 12.014294 39 1 0 0.581396 6.219776 14.224698 40 1 0 0.593901 10.235471 12.683871 41 1 0 1.231413 9.364601 10.447530 42 1 0 4.695983 8.585616 4.955293 43 1 0 5.025415 6.916175 5.490379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044394 0.000000 3 F 5.683722 5.442521 0.000000 4 O 2.793921 4.937800 4.250100 0.000000 5 H 2.766496 4.447753 4.573940 0.966052 0.000000 6 N 6.839403 5.609452 5.608311 4.199959 4.789708 7 N 6.513631 5.387067 3.607417 4.009748 4.663013 8 N 5.314756 5.451256 3.712490 2.862710 3.644887 9 N 2.599490 7.611092 4.763096 4.200323 4.221961 10 N 9.349520 14.561990 11.585659 11.715985 11.600874 11 C 7.264639 5.457200 4.844321 4.599683 5.189304 12 C 5.574932 5.578822 4.981188 3.041987 3.758370 13 C 4.282067 5.815516 3.000054 2.350451 3.197535 14 C 3.332842 4.913519 2.865204 1.408805 1.947184 15 C 4.526922 3.619691 2.368456 2.463273 2.521471 16 C 5.023648 2.345037 3.635330 2.784944 2.488579 17 C 6.306580 1.340956 4.102602 4.171723 3.818087 18 C 7.043329 2.370152 3.637261 5.062988 4.819835 19 C 6.683092 3.599119 2.371174 4.857604 4.804456 20 C 5.541520 4.087045 1.361265 3.763916 3.875391 21 C 2.813737 5.805932 2.887467 2.392201 2.670256 22 C 1.773149 6.638345 4.201109 2.865224 2.953923 23 C 1.694095 8.362439 6.627781 4.439382 4.342258 24 C 2.558931 8.502415 6.089808 4.897457 4.840077 25 C 3.991686 9.722498 7.087052 6.355656 6.275137 26 C 4.686115 10.801672 8.442615 7.307147 7.196152 27 C 6.063744 11.973120 9.452676 8.645470 8.526648 28 C 6.766694 12.176216 9.303005 9.133318 9.029828 29 C 6.312501 11.236218 8.095373 8.398222 8.321545 30 C 5.002895 9.982698 6.897271 7.014641 6.953386 31 C 8.191110 13.482948 10.544384 10.557657 10.447062 32 H 8.308185 5.747776 5.412491 5.616816 6.145401 33 H 5.014546 5.958807 5.580548 2.736422 3.448497 34 H 4.733104 2.553316 4.532430 2.435163 1.993166 35 H 8.021232 2.603370 4.540904 6.104238 5.796570 36 H 3.761007 6.100420 2.220365 3.374403 3.635070 37 H 2.427597 9.122976 7.695485 5.212373 5.070563 38 H 4.398889 10.842610 8.830580 7.153507 7.031727 39 H 6.753513 12.832451 10.480766 9.432428 9.299154 40 H 7.146530 11.590280 8.223510 9.028040 8.963707 41 H 4.949882 9.308765 5.951850 6.578061 6.548195 42 H 4.945015 6.221283 2.334573 3.301991 4.058882 43 H 3.936802 6.708370 3.895751 2.527637 3.468794 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017954 6.940926 6.044027 0.000000 10 N 15.575972 14.365577 13.544920 7.600331 0.000000 11 C 1.358545 1.319559 2.078146 8.015659 15.527019 12 C 1.317695 2.206788 1.347871 6.809339 14.336752 13 C 3.591906 2.425586 1.438861 4.691802 12.129417 14 C 4.341757 3.388240 2.480088 3.777724 11.368106 15 C 4.474894 3.300358 2.944839 4.634314 12.039712 16 C 4.437313 3.837719 3.545888 5.558501 12.881792 17 C 5.136570 4.459580 4.534917 6.598005 13.660963 18 C 5.853498 4.691755 5.037090 6.836045 13.624973 19 C 5.823343 4.212234 4.584718 6.115785 12.862458 20 C 5.181602 3.488510 3.577074 5.029400 12.086458 21 C 5.770222 4.601868 3.773314 2.380755 9.926274 22 C 6.750617 5.847210 4.862607 1.337730 8.896220 23 C 8.485807 7.990986 6.839180 2.305469 7.769519 24 C 8.884969 8.033613 7.020300 1.343069 6.858938 25 C 10.306208 9.338455 8.381669 2.436502 5.387973 26 C 11.306135 10.506018 9.469064 3.717194 4.829529 27 C 12.623510 11.725368 10.734560 4.856942 3.506740 28 C 13.028530 11.907118 11.033769 5.057763 2.591642 29 C 12.177320 10.895682 10.121425 4.210633 3.510944 30 C 10.808413 9.576055 8.771614 2.826107 4.832439 31 C 14.431957 13.257008 12.414979 6.455606 1.161741 32 H 2.150369 2.097922 3.120158 8.961879 16.437375 33 H 2.148341 3.233172 2.134724 6.601593 14.036581 34 H 4.236398 4.185588 3.656783 5.769349 13.120827 35 H 6.702300 5.604491 6.056224 7.739776 14.257968 36 H 6.277390 4.756738 4.185054 2.556000 9.717103 37 H 9.207336 8.891458 7.687836 3.342600 7.710715 38 H 11.154298 10.566791 9.443503 4.076713 5.629266 39 H 13.424435 12.632402 11.593624 5.821898 3.485341 40 H 12.673352 11.239194 10.571537 4.848519 3.492457 41 H 10.207769 8.825252 8.126133 2.457639 5.653618 42 H 4.201814 2.486921 2.048606 4.798925 12.003080 43 H 3.982985 3.226760 2.077898 4.591173 11.859521 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519505 0.000000 14 C 4.318492 3.263412 1.545907 0.000000 15 C 4.168203 3.763457 2.559360 1.568603 0.000000 16 C 4.316701 3.943946 3.584429 2.569108 1.398085 17 C 4.808788 4.940623 4.730812 3.843479 2.403709 18 C 5.218585 5.711345 5.120473 4.373543 2.804956 19 C 5.039385 5.534062 4.427657 3.841496 2.395860 20 C 4.518447 4.643656 3.158846 2.585821 1.395291 21 C 5.670172 4.648348 2.503252 1.474387 2.423680 22 C 6.838034 5.534487 3.588299 2.569467 3.608387 23 C 8.841062 7.206444 5.661250 4.739432 5.837532 24 C 9.034317 7.626107 5.704494 4.793917 5.750885 25 C 10.395042 9.050568 7.021228 6.159803 7.021372 26 C 11.506862 10.022578 8.140653 7.297850 8.235578 27 C 12.770240 11.344167 9.374448 8.554808 9.427686 28 C 13.031846 11.782047 9.633496 8.835308 9.574944 29 C 12.066974 10.973458 8.713016 7.926763 8.558189 30 C 10.725127 9.603358 7.373441 6.554371 7.229222 31 C 14.404090 13.189668 11.004911 10.228921 10.927348 32 H 1.081415 3.128938 4.447399 5.275495 4.920184 33 H 3.145852 1.080364 2.851792 3.372084 4.157223 34 H 4.448934 3.697286 3.809614 2.792469 2.177748 35 H 6.026484 6.681262 6.197569 5.455212 3.887152 36 H 5.950042 5.258001 2.908327 2.192969 2.668101 37 H 9.670160 7.927719 6.575120 5.685798 6.798378 38 H 11.481778 9.858423 8.182928 7.346982 8.379173 39 H 13.640872 12.131877 10.256044 9.445385 10.363484 40 H 12.454826 11.512225 9.164696 8.418471 8.926183 41 H 10.014495 9.054472 6.734643 5.936258 6.485591 42 H 3.735506 3.333857 1.088347 2.173369 2.829440 43 H 4.103989 2.775277 1.093435 2.149247 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387098 0.000000 18 C 2.431180 1.398566 0.000000 19 C 2.760485 2.369181 1.373467 0.000000 20 C 2.402334 2.746165 2.396051 1.363707 0.000000 21 C 3.542789 4.680620 4.979654 4.247240 2.984870 22 C 4.480677 5.651739 6.069037 5.451993 4.276488 23 C 6.418313 7.604080 8.199036 7.748984 6.647782 24 C 6.525107 7.606398 7.969363 7.354990 6.287609 25 C 7.826592 8.817384 9.057554 8.385781 7.394635 26 C 8.953095 9.978873 10.311553 9.707360 8.709448 27 C 10.175088 11.137206 11.377273 10.731750 9.789215 28 C 10.407965 11.268854 11.337307 10.602468 9.738844 29 C 9.462442 10.260193 10.214557 9.411014 8.586958 30 C 8.138254 8.994498 9.018876 8.231270 7.339350 31 C 11.766405 12.578659 12.584606 11.832206 11.020250 32 H 4.972375 5.202305 5.463313 5.359591 5.074361 33 H 4.269326 5.409224 6.327494 6.200728 5.229181 34 H 1.083505 2.127307 3.396756 3.842229 3.400782 35 H 3.399029 2.148703 1.088759 2.172333 3.395074 36 H 3.945998 4.866267 4.853931 3.889823 2.678970 37 H 7.272207 8.461042 9.134962 8.757319 7.674902 38 H 9.002245 10.096457 10.568072 10.048934 9.010013 39 H 11.060641 12.046361 12.346423 11.742092 10.789396 40 H 9.875322 10.575200 10.388205 9.524022 8.788820 41 H 7.465867 8.255111 8.166460 7.307363 6.451616 42 H 4.056349 5.017370 5.109319 4.174540 2.919197 43 H 4.449197 5.687929 6.162759 5.478945 4.174430 21 22 23 24 25 21 C 0.000000 22 C 1.386041 0.000000 23 C 3.802723 2.431943 0.000000 24 C 3.535474 2.226008 1.396033 0.000000 25 C 4.808836 3.604084 2.549289 1.471219 0.000000 26 C 6.029877 4.733226 3.021038 2.508792 1.400763 27 C 7.225066 5.988116 4.404966 3.777583 2.421313 28 C 7.416216 6.330029 5.216786 4.267321 2.796335 29 C 6.467179 5.541774 4.964631 3.756593 2.421122 30 C 5.102333 4.157470 3.788185 2.477820 1.401174 31 C 8.795048 7.743677 6.621623 5.697202 4.226235 32 H 6.596291 7.815531 9.876242 10.024192 11.364638 33 H 4.660721 5.300016 6.660668 7.252908 8.699049 34 H 3.872476 4.589055 6.231360 6.568555 7.936501 35 H 6.003840 7.047136 9.119562 8.855144 9.877701 36 H 1.084981 2.090774 4.467310 3.874965 4.926001 37 H 4.849048 3.494579 1.081306 2.232294 2.938990 38 H 6.215651 4.850982 2.717239 2.745852 2.165299 39 H 8.163031 6.880081 5.062288 4.655100 3.405642 40 H 6.945739 6.181940 5.909905 4.625209 3.405663 41 H 4.464593 3.760675 4.057279 2.663957 2.146320 42 H 2.704353 3.912723 6.134032 5.938030 7.128982 43 H 2.782930 3.517355 5.265010 5.430164 6.742880 26 27 28 29 30 26 C 0.000000 27 C 1.385291 0.000000 28 C 2.410198 1.400809 0.000000 29 C 2.788591 2.425967 1.401014 0.000000 30 C 2.415059 2.789026 2.410388 1.384979 0.000000 31 C 3.716684 2.450572 1.429901 2.453110 3.718278 32 H 12.508383 13.754797 13.966922 12.957971 11.630971 33 H 9.558091 10.908745 11.463052 10.764098 9.393865 34 H 8.948980 10.227560 10.601461 9.768779 8.423580 35 H 11.127171 12.144068 12.048311 10.909135 9.771211 36 H 6.254565 7.322582 7.308251 6.212416 4.915868 37 H 2.890863 4.223912 5.270434 5.303380 4.312588 38 H 1.085021 2.130235 3.386305 3.873492 3.405615 39 H 2.148553 1.084563 2.156154 3.407491 3.873568 40 H 3.873264 3.407471 2.156270 1.084692 2.148309 41 H 3.393156 3.873209 3.397793 2.148304 1.084274 42 H 8.332338 9.479983 9.589017 8.567836 7.283329 43 H 7.752685 9.001568 9.359748 8.547087 7.223022 31 32 33 34 35 31 C 0.000000 32 H 15.324760 0.000000 33 H 12.882010 4.161198 0.000000 34 H 11.987561 5.179297 3.795342 0.000000 35 H 13.250008 6.125774 7.317500 4.267361 0.000000 36 H 8.623898 6.781138 5.440311 4.512152 5.823014 37 H 6.602849 10.720891 7.276931 6.976213 10.038569 38 H 4.578918 12.514022 9.289918 8.868135 11.414756 39 H 2.669962 14.644898 11.630914 11.045387 13.114453 40 H 2.673773 13.294856 11.390214 10.282577 11.022730 41 H 4.598454 10.874436 8.956105 7.864942 8.906088 42 H 10.910592 4.576125 3.835792 4.516878 6.147832 43 H 10.733424 5.130631 2.773966 4.492699 7.246609 36 37 38 39 40 36 H 0.000000 37 H 5.545694 0.000000 38 H 6.612422 2.222044 0.000000 39 H 8.325709 4.670090 2.454651 0.000000 40 H 6.533275 6.328184 4.958126 4.301176 0.000000 41 H 4.100791 4.791591 4.297886 4.957766 2.483155 42 H 2.684058 7.111504 8.504036 10.413880 8.903933 43 H 3.328362 6.098917 7.712097 9.824592 9.077576 41 42 43 41 H 0.000000 42 H 6.540239 0.000000 43 H 6.705415 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179542 0.0584193 0.0553546 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3553141764 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.000111 -0.000066 0.000035 Rot= 1.000000 0.000001 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2898 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2493 1708. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000333 0.000000182 -0.000000469 2 9 -0.000000718 -0.000000116 0.000000595 3 9 -0.000000026 0.000000972 0.000000130 4 8 0.000000582 0.000000971 0.000000243 5 1 -0.000000743 -0.000000152 -0.000000286 6 7 0.000000139 0.000001068 0.000000186 7 7 -0.000001042 0.000000532 0.000000162 8 7 0.000000304 0.000000958 0.000000158 9 7 -0.000000211 0.000000162 0.000001404 10 7 0.000000913 -0.000000439 0.000000076 11 6 -0.000000579 -0.000000908 -0.000000770 12 6 -0.000001540 -0.000000206 -0.000000786 13 6 0.000000773 0.000000966 -0.000000710 14 6 -0.000000300 -0.000002934 0.000000113 15 6 -0.000000945 0.000001755 -0.000001622 16 6 -0.000000174 -0.000001101 0.000001115 17 6 -0.000000761 0.000000329 0.000000197 18 6 -0.000000837 -0.000000379 -0.000000024 19 6 -0.000000796 0.000000238 -0.000000226 20 6 -0.000001111 -0.000000799 0.000000234 21 6 0.000000185 0.000001088 0.000001548 22 6 0.000000357 -0.000001085 -0.000001399 23 6 0.000000401 -0.000000568 0.000001311 24 6 0.000000658 0.000000289 -0.000001755 25 6 0.000000598 -0.000000689 0.000000257 26 6 0.000000366 0.000000016 0.000001185 27 6 0.000001180 -0.000001110 -0.000000831 28 6 0.000000507 0.000000275 0.000000688 29 6 0.000000682 -0.000000554 -0.000000544 30 6 0.000000134 0.000000988 0.000000715 31 6 0.000000799 -0.000000236 0.000000113 32 1 -0.000000769 0.000000453 -0.000000143 33 1 -0.000000007 0.000000252 -0.000000782 34 1 -0.000000013 -0.000000139 -0.000000427 35 1 -0.000000519 -0.000000006 0.000000148 36 1 -0.000000067 -0.000000208 -0.000000059 37 1 0.000000678 0.000000238 -0.000000026 38 1 0.000000807 -0.000000075 0.000000077 39 1 0.000000979 -0.000000285 0.000000181 40 1 0.000000362 -0.000000092 0.000000178 41 1 0.000000175 -0.000000210 0.000000284 42 1 -0.000000722 0.000000226 -0.000000054 43 1 -0.000000030 0.000000333 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002934 RMS 0.000000725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001739 RMS 0.000000324 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= -2.49D-10 DEPred=-2.44D-10 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.94D-04 DXMaxT set to 8.48D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00087 0.00347 0.00444 0.00573 0.01062 Eigenvalues --- 0.01276 0.01499 0.01544 0.01695 0.01796 Eigenvalues --- 0.01825 0.01879 0.02015 0.02030 0.02072 Eigenvalues --- 0.02075 0.02137 0.02143 0.02165 0.02178 Eigenvalues --- 0.02183 0.02208 0.02213 0.02215 0.02259 Eigenvalues --- 0.02293 0.02339 0.02377 0.02488 0.02520 Eigenvalues --- 0.02531 0.02782 0.03655 0.04788 0.04832 Eigenvalues --- 0.05530 0.06180 0.06404 0.07146 0.07568 Eigenvalues --- 0.07903 0.08232 0.09538 0.12746 0.12845 Eigenvalues --- 0.15581 0.15684 0.15929 0.15963 0.15983 Eigenvalues --- 0.15997 0.16002 0.16007 0.16024 0.16170 Eigenvalues --- 0.16452 0.16513 0.19224 0.21294 0.22048 Eigenvalues --- 0.22614 0.22956 0.23462 0.23581 0.23805 Eigenvalues --- 0.23874 0.24270 0.24388 0.24891 0.25032 Eigenvalues --- 0.25057 0.25065 0.25782 0.25877 0.26066 Eigenvalues --- 0.27874 0.28378 0.31884 0.33489 0.34262 Eigenvalues --- 0.34547 0.34789 0.34952 0.35231 0.35325 Eigenvalues --- 0.35367 0.35390 0.35469 0.35532 0.35712 Eigenvalues --- 0.35858 0.35936 0.36554 0.37573 0.39688 Eigenvalues --- 0.40206 0.40825 0.41232 0.41809 0.42470 Eigenvalues --- 0.43560 0.43782 0.44739 0.45547 0.46131 Eigenvalues --- 0.46426 0.46694 0.46918 0.47779 0.48958 Eigenvalues --- 0.49756 0.51106 0.51800 0.52416 0.53398 Eigenvalues --- 0.54176 0.54789 0.55829 0.56508 0.57600 Eigenvalues --- 0.60909 0.66702 1.26831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-7.05009321D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.74973645D-04 Quartic linear search produced a step of -0.04217. Iteration 1 RMS(Cart)= 0.00003871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35077 -0.00000 0.00000 -0.00000 -0.00000 3.35076 R2 3.20137 0.00000 0.00000 0.00000 0.00000 3.20138 R3 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R4 2.57242 0.00000 0.00000 -0.00000 0.00000 2.57242 R5 1.82557 0.00000 -0.00000 0.00000 0.00000 1.82558 R6 2.66226 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49008 -0.00000 -0.00000 0.00000 0.00000 2.49008 R9 2.55144 -0.00000 0.00000 -0.00000 -0.00000 2.55144 R10 2.49360 0.00000 -0.00000 0.00000 0.00000 2.49361 R11 2.54711 0.00000 0.00000 0.00000 0.00000 2.54711 R12 2.71905 -0.00000 -0.00000 0.00000 0.00000 2.71905 R13 2.52794 0.00000 -0.00000 0.00000 0.00000 2.52795 R14 2.53803 -0.00000 0.00000 -0.00000 -0.00000 2.53803 R15 2.19537 -0.00000 0.00000 -0.00000 -0.00000 2.19537 R16 2.04358 -0.00000 -0.00000 0.00000 0.00000 2.04358 R17 2.04159 -0.00000 -0.00000 0.00000 -0.00000 2.04159 R18 2.92134 0.00000 -0.00000 0.00000 0.00000 2.92134 R19 2.05668 -0.00000 -0.00000 0.00000 0.00000 2.05668 R20 2.06629 -0.00000 -0.00000 0.00000 0.00000 2.06629 R21 2.96423 0.00000 0.00000 0.00000 0.00000 2.96423 R22 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R23 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R24 2.63672 0.00000 0.00000 -0.00000 -0.00000 2.63672 R25 2.62123 0.00000 -0.00000 0.00000 0.00000 2.62124 R26 2.04753 0.00000 -0.00000 0.00000 0.00000 2.04753 R27 2.64291 -0.00000 0.00000 -0.00000 -0.00000 2.64291 R28 2.59548 -0.00000 0.00000 -0.00000 0.00000 2.59548 R29 2.05746 -0.00000 -0.00000 0.00000 0.00000 2.05746 R30 2.57703 0.00000 -0.00000 0.00000 0.00000 2.57703 R31 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R32 2.05032 -0.00000 -0.00000 -0.00000 -0.00000 2.05032 R33 2.63812 -0.00000 -0.00000 0.00000 0.00000 2.63812 R34 2.04337 -0.00000 -0.00000 -0.00000 -0.00000 2.04337 R35 2.78020 0.00000 0.00000 0.00000 0.00000 2.78020 R36 2.64706 0.00000 0.00000 0.00000 0.00000 2.64706 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.61782 -0.00000 -0.00000 -0.00000 -0.00000 2.61782 R39 2.05039 -0.00000 -0.00000 0.00000 0.00000 2.05039 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04953 0.00000 -0.00000 0.00000 0.00000 2.04953 R42 2.64753 0.00000 0.00000 -0.00000 -0.00000 2.64753 R43 2.70212 -0.00000 -0.00000 0.00000 0.00000 2.70212 R44 2.61723 -0.00000 -0.00000 -0.00000 -0.00000 2.61723 R45 2.04977 0.00000 -0.00000 0.00000 0.00000 2.04977 R46 2.04898 -0.00000 -0.00000 0.00000 0.00000 2.04898 A1 1.55421 -0.00000 -0.00000 0.00000 0.00000 1.55421 A2 1.89750 0.00000 0.00000 -0.00000 -0.00000 1.89750 A3 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A4 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A5 1.91558 -0.00000 -0.00000 -0.00000 -0.00000 1.91558 A6 2.10857 -0.00000 -0.00000 0.00000 0.00000 2.10857 A7 2.25807 0.00000 0.00000 -0.00000 -0.00000 2.25807 A8 1.95948 -0.00000 -0.00000 -0.00000 -0.00000 1.95948 A9 2.01256 0.00000 -0.00000 -0.00000 -0.00000 2.01256 A10 2.15028 0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12032 -0.00000 -0.00000 -0.00000 -0.00000 2.12032 A12 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A13 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A14 2.14140 0.00000 -0.00000 0.00000 0.00000 2.14141 A15 1.96064 -0.00000 -0.00000 -0.00000 -0.00000 1.96064 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.91160 0.00000 0.00000 0.00000 0.00000 1.91160 A18 1.91933 -0.00000 0.00000 -0.00000 -0.00000 1.91933 A19 1.88158 0.00000 -0.00000 0.00000 0.00000 1.88158 A20 1.91439 -0.00000 -0.00000 0.00000 0.00000 1.91439 A21 1.83800 0.00000 -0.00000 0.00000 0.00000 1.83800 A22 1.94668 -0.00000 0.00000 -0.00000 -0.00000 1.94668 A23 1.95681 -0.00000 -0.00000 0.00000 0.00000 1.95681 A24 1.92893 -0.00000 0.00000 -0.00001 -0.00001 1.92892 A25 1.95358 -0.00000 0.00000 -0.00001 -0.00001 1.95357 A26 1.84217 0.00000 -0.00000 0.00001 0.00001 1.84218 A27 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A28 2.11843 0.00000 0.00000 0.00000 0.00000 2.11843 A29 2.07058 0.00000 -0.00000 0.00000 0.00000 2.07058 A30 2.08248 -0.00000 -0.00000 -0.00000 -0.00000 2.08248 A31 2.13261 0.00000 -0.00000 0.00000 0.00000 2.13261 A32 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 A33 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A34 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A35 2.12159 0.00000 -0.00000 0.00000 0.00000 2.12160 A36 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 A37 2.07660 0.00000 -0.00000 0.00000 0.00000 2.07661 A38 2.15409 -0.00000 -0.00000 -0.00000 -0.00000 2.15408 A39 2.13241 0.00000 -0.00000 0.00000 0.00000 2.13241 A40 2.06735 0.00000 -0.00000 0.00000 0.00000 2.06735 A41 2.11107 -0.00000 -0.00000 -0.00000 -0.00000 2.11107 A42 2.10378 -0.00000 0.00000 -0.00000 -0.00000 2.10378 A43 2.23121 -0.00000 0.00000 -0.00000 -0.00000 2.23121 A44 2.04401 0.00000 -0.00000 0.00000 0.00000 2.04401 A45 2.00785 0.00000 0.00000 -0.00000 0.00000 2.00785 A46 1.96540 -0.00000 -0.00000 -0.00000 -0.00000 1.96540 A47 2.18979 0.00000 -0.00000 0.00000 0.00000 2.18979 A48 2.12684 -0.00000 0.00000 -0.00000 -0.00000 2.12684 A49 1.94507 -0.00000 0.00000 -0.00000 -0.00000 1.94506 A50 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A51 2.23666 0.00000 -0.00000 -0.00000 -0.00000 2.23666 A52 2.00056 0.00000 0.00000 0.00000 0.00000 2.00056 A53 2.09214 -0.00000 0.00000 0.00000 0.00000 2.09214 A54 2.19042 -0.00000 -0.00000 -0.00000 -0.00000 2.19042 A55 2.12452 -0.00000 -0.00000 -0.00000 -0.00000 2.12452 A56 2.08055 0.00000 0.00000 0.00000 0.00000 2.08055 A57 2.07811 -0.00000 0.00000 0.00000 0.00000 2.07811 A58 2.10668 0.00000 -0.00000 0.00000 0.00000 2.10668 A59 2.10554 -0.00000 -0.00000 -0.00000 -0.00000 2.10554 A60 2.07094 -0.00000 0.00000 0.00000 0.00000 2.07094 A61 2.09060 -0.00000 -0.00000 -0.00000 -0.00000 2.09060 A62 2.10153 -0.00000 -0.00000 0.00000 0.00000 2.10153 A63 2.09105 0.00000 0.00000 -0.00000 -0.00000 2.09105 A64 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A65 2.09307 0.00000 -0.00000 0.00000 0.00000 2.09307 A66 2.09641 -0.00000 0.00000 -0.00000 -0.00000 2.09641 A67 2.09100 0.00000 -0.00000 0.00000 0.00000 2.09100 A68 2.09077 0.00000 0.00000 -0.00000 -0.00000 2.09076 A69 2.10142 -0.00000 -0.00000 -0.00000 -0.00000 2.10142 A70 2.10627 -0.00000 -0.00000 -0.00000 -0.00000 2.10627 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A73 3.14028 -0.00000 -0.00000 0.00000 0.00000 3.14028 A74 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D1 -0.00415 -0.00000 -0.00000 0.00000 0.00000 -0.00415 D2 3.08639 -0.00000 -0.00000 -0.00000 -0.00000 3.08639 D3 -0.00259 0.00000 0.00000 -0.00000 -0.00000 -0.00259 D4 3.12943 0.00000 -0.00000 -0.00000 -0.00001 3.12942 D5 -2.88584 0.00000 -0.00000 0.00001 0.00001 -2.88583 D6 -0.79291 -0.00000 -0.00000 0.00000 0.00000 -0.79291 D7 1.26883 0.00000 -0.00000 0.00001 0.00001 1.26884 D8 0.00294 0.00000 -0.00000 0.00001 0.00001 0.00295 D9 3.13751 0.00000 0.00000 0.00000 0.00000 3.13751 D10 -0.00589 -0.00000 -0.00000 -0.00001 -0.00001 -0.00590 D11 3.13453 0.00000 0.00000 0.00000 0.00000 3.13453 D12 -0.00482 -0.00000 -0.00000 -0.00001 -0.00001 -0.00483 D13 -3.10350 -0.00000 -0.00000 -0.00000 -0.00000 -3.10350 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00115 D15 -3.13355 0.00000 0.00000 0.00001 0.00001 -3.13355 D16 0.00712 0.00000 0.00000 0.00002 0.00002 0.00714 D17 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13335 D18 3.10103 0.00000 0.00000 0.00001 0.00001 3.10104 D19 -0.03945 -0.00000 0.00000 -0.00001 -0.00001 -0.03945 D20 1.78458 -0.00000 -0.00000 0.00001 0.00001 1.78458 D21 -0.32924 0.00000 -0.00000 0.00001 0.00001 -0.32922 D22 -2.40825 -0.00000 -0.00000 0.00001 0.00001 -2.40824 D23 -1.30476 0.00000 -0.00000 0.00002 0.00002 -1.30474 D24 2.86461 0.00000 -0.00000 0.00002 0.00002 2.86463 D25 0.78560 0.00000 -0.00000 0.00002 0.00002 0.78561 D26 0.01000 0.00000 0.00000 -0.00000 -0.00000 0.01000 D27 -3.08265 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01228 0.00000 -0.00000 -0.00000 -0.00000 -0.01228 D29 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D30 1.14398 -0.00000 0.00000 0.00001 0.00001 1.14398 D31 -0.96066 0.00000 0.00000 0.00001 0.00001 -0.96065 D32 -3.00860 -0.00000 0.00000 0.00001 0.00001 -3.00859 D33 -3.05029 0.00000 0.00000 0.00001 0.00001 -3.05028 D34 1.12826 0.00000 0.00000 0.00001 0.00001 1.12827 D35 -0.91968 -0.00000 0.00000 0.00001 0.00001 -0.91967 D36 -0.96376 -0.00000 0.00000 0.00001 0.00001 -0.96375 D37 -3.06840 0.00000 0.00000 0.00001 0.00001 -3.06839 D38 1.16685 -0.00000 0.00000 0.00001 0.00001 1.16685 D39 -0.05642 0.00000 0.00000 -0.00001 -0.00001 -0.05642 D40 -3.13171 0.00000 0.00000 -0.00001 -0.00001 -3.13172 D41 1.98202 0.00000 0.00000 -0.00001 -0.00001 1.98202 D42 -1.09327 0.00000 0.00000 -0.00001 -0.00001 -1.09328 D43 -2.18575 -0.00000 0.00000 -0.00001 -0.00001 -2.18576 D44 1.02214 -0.00000 0.00000 -0.00001 -0.00001 1.02213 D45 0.09827 0.00000 -0.00000 0.00001 0.00001 0.09828 D46 -3.02620 0.00000 -0.00000 0.00000 0.00000 -3.02620 D47 -1.96280 -0.00000 -0.00000 0.00001 0.00001 -1.96280 D48 1.19591 -0.00000 -0.00000 0.00000 0.00000 1.19591 D49 2.22106 0.00000 -0.00000 0.00001 0.00001 2.22108 D50 -0.90341 0.00000 -0.00000 0.00001 0.00001 -0.90340 D51 -3.10213 0.00000 0.00000 -0.00000 0.00000 -3.10213 D52 -0.03733 -0.00000 -0.00000 -0.00000 -0.00000 -0.03734 D53 -0.02503 0.00000 0.00000 0.00000 0.00000 -0.02503 D54 3.03977 -0.00000 -0.00000 -0.00000 -0.00000 3.03977 D55 0.06414 0.00000 0.00000 -0.00000 -0.00000 0.06414 D56 -3.12466 -0.00000 -0.00000 -0.00001 -0.00001 -3.12467 D57 -3.01196 0.00000 0.00000 -0.00000 -0.00000 -3.01196 D58 0.08242 -0.00000 -0.00000 -0.00001 -0.00001 0.08241 D59 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D60 -0.06778 0.00000 -0.00000 0.00001 0.00001 -0.06777 D61 0.07524 0.00000 0.00000 0.00001 0.00001 0.07525 D62 -3.13553 0.00000 0.00000 0.00001 0.00001 -3.13552 D63 -3.10993 -0.00000 -0.00000 -0.00000 -0.00000 -3.10994 D64 0.10791 -0.00000 0.00000 -0.00001 -0.00001 0.10790 D65 0.10169 -0.00000 0.00000 -0.00001 -0.00001 0.10168 D66 -2.96365 -0.00000 0.00000 -0.00001 -0.00001 -2.96367 D67 -0.04348 0.00000 -0.00000 0.00001 0.00000 -0.04347 D68 3.01820 0.00000 -0.00000 0.00001 0.00001 3.01820 D69 3.04514 -0.00000 -0.00000 -0.00000 -0.00000 3.04514 D70 -0.04805 0.00000 0.00000 0.00000 0.00000 -0.04805 D71 0.08355 0.00000 0.00000 -0.00000 -0.00000 0.08354 D72 -3.11354 0.00000 0.00000 -0.00001 -0.00001 -3.11354 D73 -3.07487 0.00000 0.00000 -0.00000 -0.00000 -3.07487 D74 0.01124 0.00000 0.00000 -0.00000 -0.00000 0.01124 D75 0.00900 -0.00000 -0.00000 0.00000 0.00000 0.00900 D76 3.13835 -0.00000 -0.00000 0.00000 0.00000 3.13835 D77 -3.12208 -0.00000 0.00000 0.00000 0.00001 -3.12208 D78 0.00726 0.00000 0.00000 0.00000 0.00000 0.00727 D79 -3.06001 0.00000 0.00001 0.00005 0.00005 -3.05996 D80 0.08095 0.00000 0.00001 0.00005 0.00005 0.08100 D81 0.09442 0.00000 0.00001 0.00005 0.00005 0.09448 D82 -3.04780 0.00000 0.00001 0.00005 0.00005 -3.04775 D83 -3.13859 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01062 0.00000 0.00000 0.00001 0.00001 0.01062 D85 0.00363 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13034 0.00000 0.00000 0.00001 0.00001 -3.13033 D87 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13889 D88 -0.00184 0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D89 -0.00331 -0.00000 -0.00000 -0.00000 -0.00000 -0.00332 D90 3.13914 0.00000 -0.00000 -0.00000 -0.00000 3.13914 D91 -0.00135 0.00000 -0.00000 0.00000 0.00000 -0.00135 D92 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D93 3.13277 0.00000 -0.00000 -0.00000 -0.00000 3.13277 D94 -0.00613 -0.00000 -0.00000 -0.00000 -0.00000 -0.00614 D95 -0.00129 -0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D96 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D97 3.13763 -0.00000 -0.00000 -0.00000 -0.00000 3.13763 D98 -0.00263 -0.00000 -0.00000 -0.00000 -0.00000 -0.00263 D99 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D100 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D101 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D102 -0.00051 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D103 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D104 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D105 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D106 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-6.886311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190764 5.343899 7.724499 2 9 0 -0.329457 7.413425 1.480351 3 9 0 2.979723 10.161955 4.814411 4 8 0 2.742710 5.924898 5.047971 5 1 0 1.793275 5.749214 5.016857 6 7 0 5.123534 6.102781 1.592570 7 7 0 4.904793 8.157553 2.514428 8 7 0 4.748807 7.196850 3.450199 9 7 0 1.894993 7.712878 8.752996 10 7 0 -0.120253 9.175084 15.933928 11 6 0 5.127290 7.450650 1.422632 12 6 0 4.877259 5.981660 2.881367 13 6 0 4.435296 7.538658 4.812256 14 6 0 2.942122 7.316134 5.145044 15 6 0 2.031352 8.100124 4.136888 16 6 0 1.214601 7.398316 3.245246 17 6 0 0.449505 8.102272 2.327034 18 6 0 0.413391 9.500366 2.323244 19 6 0 1.258634 10.157756 3.183369 20 6 0 2.072215 9.492243 4.052205 21 6 0 2.592127 7.835278 6.479890 22 6 0 2.219602 7.112604 7.602421 23 6 0 1.741282 5.491676 9.351179 24 6 0 1.635963 6.830637 9.731968 25 6 0 1.261838 7.311126 11.071239 26 6 0 1.077520 6.430507 12.144866 27 6 0 0.721782 6.905803 13.396494 28 6 0 0.545349 8.281336 13.594100 29 6 0 0.730387 9.170810 12.527593 30 6 0 1.085642 8.685403 11.280059 31 6 0 0.178216 8.775246 14.884791 32 1 0 5.305135 7.926663 0.468042 33 1 0 4.782786 5.062415 3.441053 34 1 0 1.208753 6.315878 3.197534 35 1 0 -0.322789 10.007364 1.701643 36 1 0 2.609469 8.912067 6.611829 37 1 0 1.565878 4.610386 9.952662 38 1 0 1.217500 5.362501 12.014327 39 1 0 0.581510 6.219785 14.224734 40 1 0 0.593813 10.235463 12.683858 41 1 0 1.231317 9.364592 10.447514 42 1 0 4.695975 8.585597 4.955317 43 1 0 5.025394 6.916146 5.490387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044419 0.000000 3 F 5.683725 5.442522 0.000000 4 O 2.793924 4.937796 4.250104 0.000000 5 H 2.766515 4.447748 4.573940 0.966054 0.000000 6 N 6.839415 5.609410 5.608304 4.199971 4.789715 7 N 6.513635 5.387059 3.607415 4.009761 4.663023 8 N 5.314758 5.451236 3.712490 2.862719 3.644892 9 N 2.599490 7.611125 4.763095 4.200323 4.221974 10 N 9.349518 14.562043 11.585656 11.715986 11.600888 11 C 7.264649 5.457179 4.844315 4.599698 5.189316 12 C 5.574937 5.578771 4.981181 3.041988 3.758364 13 C 4.282062 5.815508 3.000064 2.350453 3.197537 14 C 3.332842 4.913519 2.865210 1.408803 1.947182 15 C 4.526936 3.619691 2.368458 2.463273 2.521469 16 C 5.023667 2.345037 3.635331 2.784941 2.488575 17 C 6.306603 1.340956 4.102602 4.171720 3.818082 18 C 7.043353 2.370151 3.637262 5.062987 4.819831 19 C 6.683109 3.599119 2.371174 4.857603 4.804452 20 C 5.541530 4.087046 1.361265 3.763916 3.875387 21 C 2.813737 5.805945 2.887469 2.392200 2.670261 22 C 1.773148 6.638368 4.201110 2.865223 2.953934 23 C 1.694095 8.362476 6.627783 4.439385 4.342278 24 C 2.558931 8.502453 6.089806 4.897457 4.840093 25 C 3.991685 9.722542 7.087048 6.355657 6.275153 26 C 4.686114 10.801740 8.442609 7.307148 7.196178 27 C 6.063743 11.973189 9.452670 8.645471 8.526671 28 C 6.766693 12.176266 9.303001 9.133319 9.029842 29 C 6.312500 11.236246 8.095372 8.398222 8.321550 30 C 5.002894 9.982720 6.897271 7.014641 6.953391 31 C 8.191109 13.483000 10.544380 10.557658 10.447076 32 H 8.308198 5.747765 5.412485 5.616835 6.145418 33 H 5.014551 5.958744 5.580543 2.736415 3.448481 34 H 4.733128 2.553315 4.532432 2.435160 1.993166 35 H 8.021262 2.603370 4.540904 6.104238 5.796569 36 H 3.761007 6.100433 2.220365 3.374402 3.635072 37 H 2.427599 9.123014 7.695486 5.212377 5.070583 38 H 4.398887 10.842694 8.830570 7.153508 7.031760 39 H 6.753511 12.832534 10.480758 9.432429 9.299183 40 H 7.146530 11.590293 8.223513 9.028040 8.963707 41 H 4.949881 9.308764 5.951854 6.578060 6.548190 42 H 4.945003 6.221281 2.334583 3.301991 4.058881 43 H 3.936794 6.708361 3.895765 2.527638 3.468797 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017955 6.940919 6.044022 0.000000 10 N 15.575971 14.365564 13.544912 7.600331 0.000000 11 C 1.358544 1.319559 2.078147 8.015657 15.527012 12 C 1.317695 2.206788 1.347871 6.809336 14.336750 13 C 3.591906 2.425586 1.438861 4.691794 12.129407 14 C 4.341757 3.388245 2.480089 3.777725 11.368106 15 C 4.474877 3.300354 2.944828 4.634329 12.039729 16 C 4.437285 3.837714 3.545871 5.558524 12.881824 17 C 5.136531 4.459570 4.534897 6.598034 13.661007 18 C 5.853453 4.691736 5.037067 6.836079 13.625024 19 C 5.823308 4.212217 4.584700 6.115810 12.862492 20 C 5.181582 3.488502 3.577063 5.029412 12.086473 21 C 5.770222 4.601866 3.773312 2.380754 9.926274 22 C 6.750620 5.847208 4.862605 1.337731 8.896221 23 C 8.485817 7.990986 6.839180 2.305469 7.769517 24 C 8.884972 8.033607 7.020295 1.343068 6.858938 25 C 10.306210 9.338446 8.381663 2.436502 5.387973 26 C 11.306130 10.506000 9.469047 3.717192 4.829530 27 C 12.623505 11.725349 10.734544 4.856940 3.506740 28 C 13.028530 11.907107 11.033761 5.057763 2.591642 29 C 12.177326 10.895679 10.121427 4.210635 3.510943 30 C 10.808420 9.576054 8.771617 2.826110 4.832439 31 C 14.431957 13.256996 12.414972 6.455606 1.161741 32 H 2.150369 2.097923 3.120158 8.961877 16.437366 33 H 2.148340 3.233172 2.134726 6.601594 14.036586 34 H 4.236369 4.185584 3.656766 5.769376 13.120863 35 H 6.702245 5.604465 6.056197 7.739820 14.258038 36 H 6.277386 4.756732 4.185050 2.555998 9.717102 37 H 9.207351 8.891461 7.687839 3.342600 7.710710 38 H 11.154287 10.566765 9.443476 4.076708 5.629267 39 H 13.424426 12.632378 11.593602 5.821896 3.485342 40 H 12.673362 11.239197 10.571547 4.848523 3.492456 41 H 10.207781 8.825260 8.126147 2.457644 5.653617 42 H 4.201815 2.486919 2.048607 4.798906 12.003059 43 H 3.982986 3.226758 2.077899 4.591167 11.859512 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460658 2.519505 0.000000 14 C 4.318497 3.263405 1.545908 0.000000 15 C 4.168194 3.763431 2.559358 1.568605 0.000000 16 C 4.316688 3.943905 3.584423 2.569108 1.398085 17 C 4.808766 4.940576 4.730805 3.843480 2.403709 18 C 5.218552 5.711297 5.120468 4.373546 2.804956 19 C 5.039357 5.534025 4.427654 3.841499 2.395859 20 C 4.518433 4.643633 3.158847 2.585824 1.395290 21 C 5.670172 4.648343 2.503250 1.474388 2.423689 22 C 6.838035 5.534485 3.588293 2.569467 3.608400 23 C 8.841068 7.206448 5.661243 4.739433 5.837548 24 C 9.034316 7.626106 5.704483 4.793916 5.750900 25 C 10.395038 9.050566 7.021217 6.159802 7.021389 26 C 11.506852 10.022568 8.140628 7.297847 8.235601 27 C 12.770229 11.344158 9.374425 8.554806 9.427708 28 C 13.031840 11.782045 9.633485 8.835308 9.574962 29 C 12.066974 10.973463 8.713019 7.926766 8.558201 30 C 10.725130 9.603364 7.373444 6.554374 7.229233 31 C 14.404084 13.189666 11.004901 10.228922 10.927366 32 H 1.081415 3.128938 4.447399 5.275502 4.920180 33 H 3.145851 1.080364 2.851794 3.372074 4.157193 34 H 4.448924 3.697242 3.809606 2.792468 2.177749 35 H 6.026441 6.681208 6.197563 5.455215 3.887153 36 H 5.950037 5.257994 2.908326 2.192970 2.668109 37 H 9.670170 7.927727 6.575114 5.685799 6.798395 38 H 11.481761 9.858404 8.182891 7.346975 8.379199 39 H 13.640856 12.131864 10.256014 9.445381 10.363510 40 H 12.454831 11.512236 9.164708 8.418476 8.926191 41 H 10.014504 9.054485 6.734661 5.936263 6.485595 42 H 3.735506 3.333859 1.088347 2.173368 2.829439 43 H 4.103988 2.775283 1.093435 2.149250 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387098 0.000000 18 C 2.431181 1.398565 0.000000 19 C 2.760484 2.369180 1.373467 0.000000 20 C 2.402335 2.746165 2.396053 1.363708 0.000000 21 C 3.542800 4.680633 4.979670 4.247253 2.984877 22 C 4.480695 5.651760 6.069062 5.452011 4.276498 23 C 6.418339 7.604111 8.199070 7.749008 6.647795 24 C 6.525134 7.606431 7.969399 7.355015 6.287621 25 C 7.826621 8.817422 9.057596 8.385810 7.394648 26 C 8.953137 9.978929 10.311612 9.707399 8.709466 27 C 10.175130 11.137263 11.377334 10.731790 9.789233 28 C 10.407997 11.268896 11.337356 10.602501 9.738859 29 C 9.462460 10.260218 10.214589 9.411037 8.586968 30 C 8.138270 8.994519 9.018903 8.231290 7.339359 31 C 11.766437 12.578702 12.584656 11.832240 11.020265 32 H 4.972371 5.202291 5.463284 5.359566 5.074350 33 H 4.269276 5.409168 6.327442 6.200690 5.229156 34 H 1.083506 2.127307 3.396756 3.842228 3.400783 35 H 3.399031 2.148703 1.088759 2.172332 3.395075 36 H 3.946008 4.866281 4.853949 3.889838 2.678978 37 H 7.272234 8.461074 9.134996 8.757343 7.674914 38 H 9.002296 10.096524 10.568141 10.048979 9.010033 39 H 11.060691 12.046428 12.346494 11.742139 10.789417 40 H 9.875331 10.575213 10.388226 9.524038 8.788827 41 H 7.465868 8.255113 8.166468 7.307370 6.451619 42 H 4.056345 5.017368 5.109318 4.174542 2.919200 43 H 4.449190 5.687923 6.162756 5.478946 4.174435 21 22 23 24 25 21 C 0.000000 22 C 1.386041 0.000000 23 C 3.802724 2.431944 0.000000 24 C 3.535473 2.226008 1.396034 0.000000 25 C 4.808835 3.604084 2.549289 1.471219 0.000000 26 C 6.029873 4.733224 3.021038 2.508792 1.400763 27 C 7.225062 5.988115 4.404964 3.777582 2.421313 28 C 7.416215 6.330029 5.216784 4.267320 2.796335 29 C 6.467181 5.541777 4.964629 3.756593 2.421122 30 C 5.102336 4.157473 3.788184 2.477820 1.401174 31 C 8.795048 7.743678 6.621621 5.697202 4.226235 32 H 6.596293 7.815534 9.876251 10.024192 11.364635 33 H 4.660717 5.300016 6.660675 7.252911 8.699052 34 H 3.872488 4.589076 6.231391 6.568586 7.936534 35 H 6.003860 7.047167 9.119607 8.855192 9.877757 36 H 1.084980 2.090774 4.467310 3.874962 4.925998 37 H 4.849048 3.494580 1.081306 2.232294 2.938988 38 H 6.215643 4.850977 2.717240 2.745850 2.165299 39 H 8.163026 6.880080 5.062287 4.655099 3.405642 40 H 6.945744 6.181944 5.909903 4.625210 3.405663 41 H 4.464599 3.760680 4.057277 2.663958 2.146320 42 H 2.704344 3.912708 6.134016 5.938009 7.128960 43 H 2.782932 3.517350 5.264999 5.430153 6.742868 26 27 28 29 30 26 C 0.000000 27 C 1.385291 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384979 0.000000 31 C 3.716684 2.450573 1.429901 2.453110 3.718278 32 H 12.508374 13.754786 13.966916 12.957970 11.630972 33 H 9.558086 10.908741 11.463057 10.764109 9.393877 34 H 8.949028 10.227607 10.601496 9.768801 8.423598 35 H 11.127249 12.144149 12.048376 10.909179 9.771249 36 H 6.254558 7.322577 7.308249 6.212419 4.915871 37 H 2.890863 4.223910 5.270429 5.303375 4.312584 38 H 1.085021 2.130236 3.386306 3.873492 3.405615 39 H 2.148553 1.084563 2.156154 3.407491 3.873568 40 H 3.873264 3.407471 2.156270 1.084692 2.148309 41 H 3.393157 3.873210 3.397793 2.148304 1.084274 42 H 8.332300 9.479946 9.588995 8.567830 7.283325 43 H 7.752654 9.001539 9.359738 8.547096 7.223033 31 32 33 34 35 31 C 0.000000 32 H 15.324752 0.000000 33 H 12.882015 4.161198 0.000000 34 H 11.987597 5.179295 3.795284 0.000000 35 H 13.250076 6.125733 7.317442 4.267362 0.000000 36 H 8.623897 6.781133 5.440308 4.512163 5.823036 37 H 6.602845 10.720903 7.276941 6.976245 10.038614 38 H 4.578919 12.514007 9.289905 8.868192 11.414845 39 H 2.669962 14.644884 11.630906 11.045442 13.114546 40 H 2.673773 13.294859 11.390231 10.282589 11.022760 41 H 4.598454 10.874442 8.956124 7.864947 8.906103 42 H 10.910571 4.576124 3.835798 4.516873 6.147829 43 H 10.733415 5.130629 2.773977 4.492688 7.246604 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612410 2.222050 0.000000 39 H 8.325702 4.670090 2.454652 0.000000 40 H 6.533282 6.328178 4.958126 4.301176 0.000000 41 H 4.100800 4.791586 4.297886 4.957766 2.483155 42 H 2.684049 7.111488 8.503984 10.413835 8.903939 43 H 3.328367 6.098909 7.712046 9.824552 9.077598 41 42 43 41 H 0.000000 42 H 6.540253 0.000000 43 H 6.705447 1.783783 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179560 0.0584192 0.0553545 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3550155949 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= -0.000035 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2154. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1911 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2154. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1944 1828. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 5 cycles NFock= 5 Conv=0.82D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000134 -0.000000183 -0.000000513 2 9 -0.000000516 -0.000000061 0.000000644 3 9 -0.000000193 0.000000625 0.000000267 4 8 -0.000000722 -0.000000197 0.000000099 5 1 0.000000573 0.000000018 -0.000000071 6 7 -0.000001422 0.000000490 0.000000088 7 7 -0.000000067 0.000000716 -0.000000018 8 7 -0.000001150 0.000000449 -0.000000185 9 7 -0.000000121 0.000000097 0.000000517 10 7 0.000000840 -0.000000356 0.000000344 11 6 -0.000000251 -0.000000126 -0.000000455 12 6 0.000000646 -0.000000305 -0.000000627 13 6 0.000000006 0.000000729 -0.000000734 14 6 0.000000116 -0.000000892 0.000000193 15 6 -0.000000811 0.000001177 -0.000000769 16 6 -0.000000202 -0.000000670 0.000000785 17 6 -0.000000910 -0.000000436 -0.000000236 18 6 -0.000001039 -0.000000018 0.000000155 19 6 -0.000000382 0.000000396 0.000000209 20 6 -0.000000968 -0.000000678 -0.000000331 21 6 -0.000000039 0.000000570 0.000000909 22 6 0.000000341 -0.000000355 -0.000000573 23 6 0.000000625 -0.000000304 0.000000888 24 6 0.000000630 0.000000058 -0.000001124 25 6 0.000000457 -0.000000556 0.000000264 26 6 0.000000552 -0.000000217 0.000000736 27 6 0.000000957 -0.000000938 -0.000000303 28 6 0.000000505 0.000000165 0.000000732 29 6 0.000000668 -0.000000251 -0.000000400 30 6 0.000000188 0.000000727 0.000000571 31 6 0.000000919 -0.000000371 -0.000000263 32 1 -0.000000859 0.000000445 -0.000000118 33 1 -0.000000016 0.000000411 -0.000000586 34 1 -0.000000110 -0.000000035 -0.000000154 35 1 -0.000000632 -0.000000105 0.000000195 36 1 -0.000000059 -0.000000150 -0.000000111 37 1 0.000000675 0.000000180 -0.000000061 38 1 0.000000760 0.000000020 0.000000132 39 1 0.000000982 -0.000000221 0.000000067 40 1 0.000000405 -0.000000240 0.000000153 41 1 0.000000197 -0.000000227 0.000000303 42 1 -0.000000526 0.000000134 -0.000000188 43 1 -0.000000184 0.000000486 -0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001422 RMS 0.000000525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000963 RMS 0.000000208 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 23 DE= -7.09D-11 DEPred=-6.89D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.27D-04 DXMaxT set to 8.48D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00076 0.00343 0.00446 0.00593 0.01047 Eigenvalues --- 0.01274 0.01497 0.01545 0.01715 0.01796 Eigenvalues --- 0.01827 0.01884 0.01994 0.02030 0.02072 Eigenvalues --- 0.02075 0.02135 0.02139 0.02144 0.02177 Eigenvalues --- 0.02179 0.02185 0.02209 0.02215 0.02247 Eigenvalues --- 0.02294 0.02299 0.02371 0.02483 0.02519 Eigenvalues --- 0.02534 0.02846 0.03647 0.04765 0.04837 Eigenvalues --- 0.05538 0.06183 0.06416 0.07247 0.07520 Eigenvalues --- 0.07921 0.08241 0.09516 0.12793 0.12846 Eigenvalues --- 0.15563 0.15616 0.15868 0.15964 0.15981 Eigenvalues --- 0.15998 0.16002 0.16007 0.16032 0.16137 Eigenvalues --- 0.16387 0.16590 0.19215 0.21016 0.22038 Eigenvalues --- 0.22561 0.22947 0.23368 0.23585 0.23834 Eigenvalues --- 0.23886 0.24283 0.24393 0.24888 0.25041 Eigenvalues --- 0.25066 0.25075 0.25613 0.25876 0.26078 Eigenvalues --- 0.27755 0.28431 0.31922 0.33530 0.34249 Eigenvalues --- 0.34519 0.34680 0.34955 0.35228 0.35330 Eigenvalues --- 0.35367 0.35399 0.35476 0.35533 0.35712 Eigenvalues --- 0.35865 0.35947 0.36587 0.37167 0.39642 Eigenvalues --- 0.40524 0.40604 0.41294 0.41822 0.42463 Eigenvalues --- 0.43605 0.43854 0.44683 0.45541 0.46219 Eigenvalues --- 0.46394 0.46703 0.46808 0.47926 0.48971 Eigenvalues --- 0.49722 0.51053 0.51687 0.52418 0.53657 Eigenvalues --- 0.53722 0.54312 0.55551 0.56728 0.58974 Eigenvalues --- 0.60952 0.66487 1.26864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.12021497D-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: 0.56051 0.43949 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 0.00000 0.00000 -0.00000 -0.00000 3.35076 R2 3.20138 0.00000 -0.00000 0.00000 0.00000 3.20138 R3 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R4 2.57242 0.00000 -0.00000 0.00000 0.00000 2.57242 R5 1.82558 -0.00000 -0.00000 0.00000 0.00000 1.82558 R6 2.66225 0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49008 -0.00000 -0.00000 -0.00000 -0.00000 2.49008 R9 2.55144 -0.00000 0.00000 -0.00000 -0.00000 2.55144 R10 2.49361 0.00000 -0.00000 0.00000 0.00000 2.49361 R11 2.54711 0.00000 -0.00000 0.00000 0.00000 2.54711 R12 2.71905 -0.00000 -0.00000 -0.00000 -0.00000 2.71905 R13 2.52795 0.00000 -0.00000 0.00000 0.00000 2.52795 R14 2.53803 -0.00000 0.00000 -0.00000 -0.00000 2.53803 R15 2.19537 0.00000 0.00000 -0.00000 -0.00000 2.19537 R16 2.04358 -0.00000 -0.00000 -0.00000 -0.00000 2.04358 R17 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R18 2.92134 0.00000 -0.00000 0.00000 0.00000 2.92134 R19 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R20 2.06629 -0.00000 -0.00000 0.00000 -0.00000 2.06629 R21 2.96423 0.00000 -0.00000 0.00000 0.00000 2.96424 R22 2.78619 0.00000 -0.00000 0.00000 0.00000 2.78619 R23 2.64200 -0.00000 0.00000 -0.00000 0.00000 2.64200 R24 2.63672 0.00000 0.00000 -0.00000 -0.00000 2.63672 R25 2.62124 0.00000 -0.00000 0.00000 0.00000 2.62124 R26 2.04753 -0.00000 -0.00000 0.00000 0.00000 2.04753 R27 2.64291 0.00000 0.00000 -0.00000 -0.00000 2.64291 R28 2.59548 0.00000 -0.00000 0.00000 0.00000 2.59548 R29 2.05746 -0.00000 -0.00000 0.00000 0.00000 2.05746 R30 2.57703 0.00000 -0.00000 0.00000 0.00000 2.57703 R31 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R32 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R33 2.63812 -0.00000 -0.00000 0.00000 0.00000 2.63812 R34 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R35 2.78020 0.00000 -0.00000 0.00000 0.00000 2.78020 R36 2.64706 0.00000 -0.00000 0.00000 0.00000 2.64706 R37 2.64784 0.00000 -0.00000 0.00000 0.00000 2.64784 R38 2.61782 -0.00000 0.00000 -0.00000 -0.00000 2.61782 R39 2.05039 -0.00000 -0.00000 -0.00000 -0.00000 2.05039 R40 2.64715 0.00000 -0.00000 0.00000 0.00000 2.64715 R41 2.04953 -0.00000 -0.00000 0.00000 0.00000 2.04953 R42 2.64753 0.00000 0.00000 0.00000 0.00000 2.64753 R43 2.70212 -0.00000 -0.00000 -0.00000 -0.00000 2.70212 R44 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R45 2.04977 -0.00000 -0.00000 0.00000 0.00000 2.04977 R46 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 A1 1.55421 -0.00000 -0.00000 0.00000 0.00000 1.55421 A2 1.89750 0.00000 0.00000 -0.00000 0.00000 1.89750 A3 1.78652 0.00000 -0.00000 0.00000 0.00000 1.78652 A4 1.78416 -0.00000 -0.00000 -0.00000 -0.00000 1.78416 A5 1.91558 0.00000 0.00000 0.00000 0.00000 1.91558 A6 2.10857 -0.00000 -0.00000 -0.00000 -0.00000 2.10857 A7 2.25807 0.00000 0.00000 0.00000 0.00000 2.25807 A8 1.95948 -0.00000 0.00000 -0.00000 -0.00000 1.95948 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.15028 0.00000 -0.00000 0.00000 0.00000 2.15028 A11 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A12 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A13 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A14 2.14141 0.00000 -0.00000 0.00000 0.00000 2.14141 A15 1.96064 -0.00000 0.00000 -0.00000 0.00000 1.96064 A16 1.87629 0.00000 -0.00000 0.00000 0.00000 1.87629 A17 1.91160 -0.00000 -0.00000 -0.00000 -0.00000 1.91160 A18 1.91933 -0.00000 0.00000 -0.00000 -0.00000 1.91933 A19 1.88158 -0.00000 -0.00000 0.00000 -0.00000 1.88158 A20 1.91439 -0.00000 -0.00000 0.00000 0.00000 1.91439 A21 1.83800 0.00000 -0.00000 0.00000 0.00000 1.83800 A22 1.94668 -0.00000 0.00000 -0.00000 0.00000 1.94668 A23 1.95681 -0.00000 -0.00000 0.00000 0.00000 1.95681 A24 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A25 1.95357 -0.00000 0.00000 -0.00000 -0.00000 1.95357 A26 1.84218 0.00000 -0.00000 0.00000 0.00000 1.84218 A27 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A28 2.11843 0.00000 -0.00000 0.00000 0.00000 2.11843 A29 2.07058 0.00000 -0.00000 0.00000 0.00000 2.07058 A30 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A31 2.13261 0.00000 -0.00000 0.00000 0.00000 2.13261 A32 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 A33 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06881 A34 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A35 2.12160 0.00000 -0.00000 0.00000 0.00000 2.12160 A36 2.04979 -0.00000 0.00000 -0.00000 0.00000 2.04979 A37 2.07661 0.00000 -0.00000 0.00000 0.00000 2.07661 A38 2.15408 -0.00000 0.00000 -0.00000 -0.00000 2.15408 A39 2.13241 -0.00000 -0.00000 -0.00000 -0.00000 2.13241 A40 2.06735 0.00000 -0.00000 0.00000 0.00000 2.06735 A41 2.11107 -0.00000 0.00000 -0.00000 -0.00000 2.11107 A42 2.10378 0.00000 0.00000 -0.00000 0.00000 2.10378 A43 2.23121 -0.00000 0.00000 -0.00000 -0.00000 2.23121 A44 2.04401 0.00000 -0.00000 0.00000 0.00000 2.04401 A45 2.00785 0.00000 -0.00000 0.00000 0.00000 2.00785 A46 1.96540 0.00000 0.00000 0.00000 0.00000 1.96540 A47 2.18979 0.00000 -0.00000 0.00000 0.00000 2.18979 A48 2.12684 -0.00000 0.00000 -0.00000 -0.00000 2.12684 A49 1.94506 -0.00000 0.00000 -0.00000 -0.00000 1.94506 A50 2.10141 0.00000 -0.00000 0.00000 0.00000 2.10141 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23666 A52 2.00056 0.00000 -0.00000 0.00000 0.00000 2.00056 A53 2.09214 0.00000 -0.00000 0.00000 -0.00000 2.09214 A54 2.19042 -0.00000 0.00000 -0.00000 -0.00000 2.19042 A55 2.12452 -0.00000 0.00000 -0.00000 0.00000 2.12452 A56 2.08055 0.00000 -0.00000 0.00000 0.00000 2.08055 A57 2.07811 -0.00000 -0.00000 -0.00000 -0.00000 2.07811 A58 2.10668 0.00000 -0.00000 0.00000 0.00000 2.10668 A59 2.10554 0.00000 0.00000 -0.00000 0.00000 2.10554 A60 2.07094 -0.00000 -0.00000 0.00000 -0.00000 2.07094 A61 2.09060 -0.00000 0.00000 0.00000 0.00000 2.09060 A62 2.10153 -0.00000 -0.00000 0.00000 -0.00000 2.10153 A63 2.09105 0.00000 0.00000 -0.00000 -0.00000 2.09105 A64 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A65 2.09307 -0.00000 -0.00000 0.00000 0.00000 2.09307 A66 2.09641 -0.00000 0.00000 0.00000 0.00000 2.09641 A67 2.09100 -0.00000 -0.00000 0.00000 0.00000 2.09100 A68 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10627 -0.00000 0.00000 -0.00000 -0.00000 2.10627 A71 2.07493 0.00000 -0.00000 0.00000 0.00000 2.07493 A72 2.10198 -0.00000 -0.00000 0.00000 -0.00000 2.10198 A73 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 A74 3.14139 -0.00000 0.00000 -0.00000 0.00000 3.14139 D1 -0.00415 -0.00000 -0.00000 -0.00000 -0.00000 -0.00416 D2 3.08639 -0.00000 0.00000 -0.00000 -0.00000 3.08639 D3 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00258 D4 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D5 -2.88583 0.00000 -0.00000 0.00001 0.00001 -2.88583 D6 -0.79291 -0.00000 -0.00000 0.00001 0.00001 -0.79290 D7 1.26884 0.00000 -0.00001 0.00001 0.00001 1.26885 D8 0.00295 -0.00000 -0.00000 0.00000 -0.00000 0.00295 D9 3.13751 -0.00000 -0.00000 -0.00000 -0.00000 3.13751 D10 -0.00590 0.00000 0.00001 0.00000 0.00001 -0.00590 D11 3.13453 0.00000 -0.00000 0.00000 0.00000 3.13453 D12 -0.00483 0.00000 0.00000 0.00000 0.00001 -0.00482 D13 -3.10350 0.00000 0.00000 0.00000 0.00000 -3.10350 D14 0.00115 0.00000 -0.00000 -0.00000 -0.00000 0.00114 D15 -3.13355 -0.00000 -0.00000 -0.00000 -0.00000 -3.13355 D16 0.00714 -0.00000 -0.00001 -0.00000 -0.00001 0.00713 D17 -3.13335 -0.00000 -0.00000 -0.00000 -0.00000 -3.13336 D18 3.10104 -0.00000 -0.00000 -0.00000 -0.00001 3.10104 D19 -0.03945 0.00000 0.00000 -0.00000 -0.00000 -0.03945 D20 1.78458 0.00000 -0.00000 0.00001 0.00001 1.78459 D21 -0.32922 0.00000 -0.00001 0.00001 0.00001 -0.32922 D22 -2.40824 0.00000 -0.00000 0.00001 0.00001 -2.40823 D23 -1.30474 0.00000 -0.00001 0.00001 0.00001 -1.30474 D24 2.86463 0.00000 -0.00001 0.00001 0.00001 2.86464 D25 0.78561 -0.00000 -0.00001 0.00001 0.00000 0.78562 D26 0.01000 0.00000 0.00000 0.00000 0.00000 0.01000 D27 -3.08264 0.00000 -0.00000 0.00000 0.00000 -3.08264 D28 -0.01228 0.00000 0.00000 0.00000 0.00000 -0.01228 D29 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D30 1.14398 -0.00000 -0.00000 -0.00000 -0.00000 1.14398 D31 -0.96065 -0.00000 -0.00001 0.00000 -0.00000 -0.96065 D32 -3.00859 -0.00000 -0.00000 -0.00000 -0.00000 -3.00860 D33 -3.05028 0.00000 -0.00000 -0.00000 -0.00000 -3.05028 D34 1.12827 0.00000 -0.00000 0.00000 -0.00000 1.12827 D35 -0.91967 -0.00000 -0.00000 -0.00000 -0.00000 -0.91967 D36 -0.96375 0.00000 -0.00000 -0.00000 -0.00000 -0.96376 D37 -3.06839 0.00000 -0.00000 0.00000 -0.00000 -3.06839 D38 1.16685 -0.00000 -0.00000 -0.00000 -0.00000 1.16685 D39 -0.05642 0.00000 0.00000 -0.00000 0.00000 -0.05642 D40 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D41 1.98202 0.00000 0.00000 -0.00000 0.00000 1.98202 D42 -1.09328 0.00000 0.00000 -0.00000 0.00000 -1.09328 D43 -2.18576 0.00000 0.00000 -0.00001 -0.00000 -2.18576 D44 1.02213 0.00000 0.00001 -0.00001 -0.00000 1.02213 D45 0.09828 -0.00000 -0.00000 -0.00000 -0.00001 0.09827 D46 -3.02620 -0.00000 -0.00000 -0.00000 -0.00000 -3.02620 D47 -1.96280 -0.00000 -0.00000 -0.00000 -0.00001 -1.96280 D48 1.19591 -0.00000 -0.00000 -0.00000 -0.00000 1.19591 D49 2.22108 -0.00000 -0.00001 0.00000 -0.00000 2.22107 D50 -0.90340 -0.00000 -0.00000 0.00000 -0.00000 -0.90340 D51 -3.10213 -0.00000 -0.00000 0.00000 0.00000 -3.10213 D52 -0.03734 -0.00000 0.00000 -0.00001 -0.00000 -0.03734 D53 -0.02503 -0.00000 -0.00000 0.00000 0.00000 -0.02502 D54 3.03977 -0.00000 0.00000 -0.00000 -0.00000 3.03977 D55 0.06414 -0.00000 0.00000 -0.00000 -0.00000 0.06414 D56 -3.12467 -0.00000 0.00000 -0.00001 -0.00000 -3.12467 D57 -3.01196 -0.00000 0.00000 -0.00000 -0.00000 -3.01196 D58 0.08241 -0.00000 0.00000 -0.00001 -0.00000 0.08241 D59 -3.14019 0.00000 -0.00000 0.00000 0.00000 -3.14019 D60 -0.06777 0.00000 -0.00000 0.00001 0.00000 -0.06777 D61 0.07525 0.00000 -0.00000 0.00001 0.00001 0.07526 D62 -3.13552 0.00000 -0.00001 0.00001 0.00001 -3.13551 D63 -3.10994 -0.00000 0.00000 -0.00000 -0.00000 -3.10994 D64 0.10790 -0.00000 0.00000 -0.00001 -0.00000 0.10790 D65 0.10168 -0.00000 0.00000 -0.00001 -0.00000 0.10168 D66 -2.96367 -0.00000 0.00001 -0.00001 -0.00001 -2.96367 D67 -0.04347 -0.00000 -0.00000 0.00000 0.00000 -0.04347 D68 3.01820 0.00000 -0.00000 0.00001 0.00000 3.01821 D69 3.04514 0.00000 0.00000 0.00000 0.00000 3.04514 D70 -0.04805 0.00000 -0.00000 0.00000 0.00000 -0.04804 D71 0.08354 -0.00000 0.00000 0.00000 0.00000 0.08354 D72 -3.11354 0.00000 0.00000 -0.00000 0.00000 -3.11354 D73 -3.07487 -0.00000 0.00000 -0.00000 0.00000 -3.07487 D74 0.01124 0.00000 0.00000 -0.00000 0.00000 0.01124 D75 0.00900 -0.00000 -0.00000 -0.00000 -0.00000 0.00900 D76 3.13835 -0.00000 -0.00000 -0.00000 -0.00000 3.13835 D77 -3.12208 0.00000 -0.00000 -0.00000 -0.00000 -3.12208 D78 0.00727 0.00000 -0.00000 0.00000 -0.00000 0.00727 D79 -3.05996 -0.00000 -0.00002 -0.00000 -0.00002 -3.05998 D80 0.08100 -0.00000 -0.00002 -0.00000 -0.00002 0.08098 D81 0.09448 -0.00000 -0.00002 -0.00000 -0.00003 0.09445 D82 -3.04775 -0.00000 -0.00002 -0.00000 -0.00003 -3.04778 D83 -3.13859 0.00000 -0.00000 0.00000 -0.00000 -3.13859 D84 0.01062 -0.00000 -0.00000 0.00000 -0.00000 0.01062 D85 0.00364 0.00000 -0.00000 -0.00000 -0.00000 0.00364 D86 -3.13033 -0.00000 -0.00000 -0.00000 -0.00000 -3.13034 D87 3.13889 0.00000 0.00000 -0.00000 0.00000 3.13889 D88 -0.00184 -0.00000 0.00000 -0.00000 0.00000 -0.00184 D89 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D90 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D91 -0.00135 -0.00000 -0.00000 0.00000 0.00000 -0.00135 D92 -3.14026 -0.00000 -0.00000 0.00000 -0.00000 -3.14026 D93 3.13277 -0.00000 0.00000 0.00000 0.00000 3.13277 D94 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D95 -0.00130 0.00000 0.00000 -0.00000 0.00000 -0.00130 D96 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D97 3.13763 0.00000 0.00000 -0.00000 0.00000 3.13763 D98 -0.00263 -0.00000 0.00000 -0.00000 0.00000 -0.00263 D99 0.00161 0.00000 -0.00000 0.00000 -0.00000 0.00161 D100 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D101 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D102 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D103 0.00072 -0.00000 -0.00000 0.00000 -0.00000 0.00072 D104 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D105 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D106 0.00062 0.00000 -0.00000 0.00000 -0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.267348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190766 5.343901 7.724499 2 9 0 -0.329459 7.413409 1.480356 3 9 0 2.979710 10.161961 4.814410 4 8 0 2.742718 5.924901 5.047973 5 1 0 1.793283 5.749214 5.016855 6 7 0 5.123530 6.102781 1.592573 7 7 0 4.904796 8.157556 2.514426 8 7 0 4.748809 7.196856 3.450199 9 7 0 1.894993 7.712879 8.752997 10 7 0 -0.120252 9.175081 15.933929 11 6 0 5.127289 7.450649 1.422631 12 6 0 4.877262 5.981664 2.881372 13 6 0 4.435296 7.538669 4.812254 14 6 0 2.942124 7.316138 5.145045 15 6 0 2.031349 8.100125 4.136888 16 6 0 1.214602 7.398311 3.245248 17 6 0 0.449501 8.102261 2.327035 18 6 0 0.413384 9.500355 2.323240 19 6 0 1.258623 10.157751 3.183364 20 6 0 2.072206 9.492243 4.052203 21 6 0 2.592129 7.835282 6.479891 22 6 0 2.219604 7.112606 7.602421 23 6 0 1.741287 5.491677 9.351179 24 6 0 1.635964 6.830638 9.731968 25 6 0 1.261838 7.311126 11.071239 26 6 0 1.077493 6.430504 12.144859 27 6 0 0.721756 6.905799 13.396487 28 6 0 0.545350 8.281335 13.594100 29 6 0 0.730414 9.170811 12.527600 30 6 0 1.085668 8.685406 11.280066 31 6 0 0.178218 8.775243 14.884792 32 1 0 5.305131 7.926660 0.468039 33 1 0 4.782790 5.062420 3.441060 34 1 0 1.208761 6.315872 3.197535 35 1 0 -0.322795 10.007350 1.701635 36 1 0 2.609471 8.912070 6.611831 37 1 0 1.565887 4.610386 9.952663 38 1 0 1.217450 5.362496 12.014314 39 1 0 0.581463 6.219779 14.224721 40 1 0 0.593861 10.235466 12.683871 41 1 0 1.231364 9.364597 10.447527 42 1 0 4.695968 8.585610 4.955311 43 1 0 5.025399 6.916164 5.490388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044411 0.000000 3 F 5.683728 5.442523 0.000000 4 O 2.793922 4.937795 4.250106 0.000000 5 H 2.766515 4.447742 4.573941 0.966054 0.000000 6 N 6.839409 5.609405 5.608310 4.199964 4.789704 7 N 6.513637 5.387066 3.607426 4.009762 4.663022 8 N 5.314759 5.451237 3.712496 2.862718 3.644888 9 N 2.599490 7.611122 4.763096 4.200322 4.221976 10 N 9.349518 14.562041 11.585655 11.715985 11.600892 11 C 7.264647 5.457181 4.844324 4.599695 5.189309 12 C 5.574933 5.578771 4.981188 3.041983 3.758357 13 C 4.282066 5.815508 3.000066 2.350454 3.197538 14 C 3.332842 4.913519 2.865213 1.408803 1.947182 15 C 4.526934 3.619691 2.368458 2.463274 2.521468 16 C 5.023662 2.345037 3.635332 2.784940 2.488570 17 C 6.306597 1.340956 4.102603 4.171719 3.818077 18 C 7.043351 2.370151 3.637262 5.062987 4.819828 19 C 6.683109 3.599119 2.371174 4.857604 4.804451 20 C 5.541530 4.087046 1.361266 3.763917 3.875386 21 C 2.813737 5.805946 2.887471 2.392200 2.670264 22 C 1.773147 6.638365 4.201112 2.865222 2.953936 23 C 1.694095 8.362470 6.627784 4.439384 4.342280 24 C 2.558931 8.502448 6.089807 4.897456 4.840095 25 C 3.991686 9.722538 7.087049 6.355656 6.275155 26 C 4.686114 10.801724 8.442611 7.307147 7.196176 27 C 6.063742 11.973175 9.452672 8.645469 8.526670 28 C 6.766693 12.176264 9.303001 9.133318 9.029846 29 C 6.312500 11.236254 8.095370 8.398222 8.321557 30 C 5.002895 9.982729 6.897269 7.014641 6.953399 31 C 8.191109 13.482998 10.544380 10.557657 10.447080 32 H 8.308196 5.747766 5.412494 5.616831 6.145411 33 H 5.014546 5.958742 5.580548 2.736410 3.448473 34 H 4.733124 2.553314 4.532433 2.435159 1.993161 35 H 8.021261 2.603370 4.540904 6.104239 5.796567 36 H 3.761007 6.100437 2.220367 3.374402 3.635075 37 H 2.427599 9.123008 7.695488 5.212376 5.070586 38 H 4.398887 10.842668 8.830575 7.153506 7.031754 39 H 6.753511 12.832513 10.480761 9.432427 9.299179 40 H 7.146530 11.590310 8.223509 9.028040 8.963716 41 H 4.949883 9.308785 5.951850 6.578061 6.548202 42 H 4.945009 6.221277 2.334584 3.301991 4.058881 43 H 3.936801 6.708362 3.895766 2.527641 3.468801 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017951 6.940924 6.044022 0.000000 10 N 15.575968 14.365568 13.544912 7.600331 0.000000 11 C 1.358544 1.319559 2.078146 8.015658 15.527013 12 C 1.317695 2.206788 1.347872 6.809333 14.336747 13 C 3.591906 2.425586 1.438861 4.691795 12.129407 14 C 4.341754 3.388248 2.480089 3.777724 11.368106 15 C 4.474874 3.300360 2.944829 4.634330 12.039730 16 C 4.437280 3.837719 3.545872 5.558523 12.881823 17 C 5.136526 4.459577 4.534898 6.598033 13.661007 18 C 5.853449 4.691742 5.037068 6.836081 13.625029 19 C 5.823307 4.212225 4.584702 6.115813 12.862497 20 C 5.181584 3.488512 3.577067 5.029413 12.086475 21 C 5.770219 4.601870 3.773313 2.380754 9.926273 22 C 6.750616 5.847211 4.862605 1.337731 8.896221 23 C 8.485811 7.990989 6.839180 2.305469 7.769517 24 C 8.884967 8.033610 7.020295 1.343068 6.858938 25 C 10.306206 9.338450 8.381663 2.436502 5.387973 26 C 11.306129 10.506007 9.469052 3.717192 4.829529 27 C 12.623504 11.725356 10.734548 4.856940 3.506740 28 C 13.028526 11.907111 11.033761 5.057763 2.591642 29 C 12.177319 10.895679 10.121423 4.210634 3.510944 30 C 10.808414 9.576054 8.771613 2.826109 4.832439 31 C 14.431953 13.257000 12.414972 6.455606 1.161741 32 H 2.150369 2.097922 3.120158 8.961878 16.437368 33 H 2.148339 3.233172 2.134727 6.601589 14.036580 34 H 4.236358 4.185585 3.656763 5.769376 13.120864 35 H 6.702238 5.604469 6.056196 7.739824 14.258047 36 H 6.277385 4.756737 4.185050 2.555998 9.717101 37 H 9.207344 8.891463 7.687838 3.342600 7.710709 38 H 11.154289 10.566776 9.443486 4.076709 5.629266 39 H 13.424427 12.632387 11.593609 5.821896 3.485342 40 H 12.673354 11.239195 10.571539 4.848522 3.492456 41 H 10.207773 8.825257 8.126138 2.457643 5.653617 42 H 4.201816 2.486918 2.048607 4.798910 12.003062 43 H 3.982987 3.226756 2.077898 4.591167 11.859510 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519505 0.000000 14 C 4.318497 3.263403 1.545909 0.000000 15 C 4.168196 3.763431 2.559358 1.568607 0.000000 16 C 4.316688 3.943904 3.584422 2.569108 1.398085 17 C 4.808768 4.940576 4.730805 3.843480 2.403709 18 C 5.218553 5.711297 5.120467 4.373547 2.804956 19 C 5.039361 5.534027 4.427654 3.841502 2.395859 20 C 4.518439 4.643636 3.158848 2.585826 1.395290 21 C 5.670173 4.648341 2.503250 1.474388 2.423691 22 C 6.838035 5.534481 3.588294 2.569466 3.608400 23 C 8.841067 7.206444 5.661246 4.739433 5.837548 24 C 9.034315 7.626102 5.704485 4.793915 5.750899 25 C 10.395039 9.050563 7.021218 6.159802 7.021388 26 C 11.506855 10.022569 8.140636 7.297848 8.235597 27 C 12.770232 11.344158 9.374432 8.554806 9.427705 28 C 13.031841 11.782042 9.633486 8.835308 9.574962 29 C 12.066972 10.973456 8.713014 7.926764 8.558204 30 C 10.725127 9.603357 7.373439 6.554373 7.229236 31 C 14.404084 13.189663 11.004901 10.228921 10.927366 32 H 1.081415 3.128938 4.447398 5.275502 4.920182 33 H 3.145851 1.080363 2.851795 3.372071 4.157193 34 H 4.448918 3.697237 3.809604 2.792468 2.177750 35 H 6.026439 6.681206 6.197561 5.455217 3.887153 36 H 5.950039 5.257993 2.908324 2.192971 2.668112 37 H 9.670168 7.927722 6.575117 5.685799 6.798395 38 H 11.481767 9.858409 8.182905 7.346977 8.379193 39 H 13.640861 12.131866 10.256024 9.445382 10.363505 40 H 12.454827 11.512226 9.164698 8.418475 8.926196 41 H 10.014499 9.054475 6.734649 5.936262 6.485602 42 H 3.735506 3.333861 1.088347 2.173368 2.829436 43 H 4.103987 2.775284 1.093435 2.149250 3.492572 16 17 18 19 20 16 C 0.000000 17 C 1.387098 0.000000 18 C 2.431181 1.398565 0.000000 19 C 2.760485 2.369180 1.373467 0.000000 20 C 2.402335 2.746165 2.396053 1.363708 0.000000 21 C 3.542801 4.680635 4.979674 4.247257 2.984880 22 C 4.480693 5.651759 6.069063 5.452014 4.276499 23 C 6.418336 7.604108 8.199070 7.749010 6.647795 24 C 6.525130 7.606428 7.969400 7.355017 6.287621 25 C 7.826619 8.817420 9.057598 8.385813 7.394649 26 C 8.953128 9.978918 10.311606 9.707397 8.709464 27 C 10.175122 11.137253 11.377329 10.731789 9.789231 28 C 10.407995 11.268896 11.337359 10.602505 9.738860 29 C 9.462466 10.260226 10.214601 9.411047 8.586972 30 C 8.138276 8.994528 9.018915 8.231300 7.339363 31 C 11.766436 12.578702 12.584660 11.832245 11.020266 32 H 4.972371 5.202292 5.463285 5.359569 5.074356 33 H 4.269273 5.409166 6.327440 6.200690 5.229158 34 H 1.083506 2.127307 3.396756 3.842229 3.400784 35 H 3.399032 2.148704 1.088759 2.172332 3.395075 36 H 3.946012 4.866286 4.853956 3.889845 2.678983 37 H 7.272231 8.461070 9.134996 8.757344 7.674915 38 H 9.002281 10.096506 10.568127 10.048972 9.010029 39 H 11.060679 12.046414 12.346484 11.742135 10.789414 40 H 9.875342 10.575228 10.388245 9.524053 8.788833 41 H 7.465881 8.255131 8.166490 7.307387 6.451626 42 H 4.056342 5.017364 5.109314 4.174538 2.919198 43 H 4.449190 5.687923 6.162755 5.478946 4.174435 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802724 2.431944 0.000000 24 C 3.535472 2.226008 1.396034 0.000000 25 C 4.808834 3.604084 2.549289 1.471219 0.000000 26 C 6.029873 4.733225 3.021037 2.508792 1.400763 27 C 7.225063 5.988115 4.404964 3.777582 2.421313 28 C 7.416214 6.330030 5.216784 4.267321 2.796335 29 C 6.467179 5.541777 4.964630 3.756593 2.421122 30 C 5.102334 4.157473 3.788185 2.477821 1.401174 31 C 8.795047 7.743678 6.621621 5.697202 4.226235 32 H 6.596294 7.815534 9.876249 10.024192 11.364636 33 H 4.660714 5.300011 6.660669 7.252905 8.699047 34 H 3.872490 4.589075 6.231389 6.568584 7.936533 35 H 6.003865 7.047170 9.119608 8.855195 9.877762 36 H 1.084980 2.090774 4.467310 3.874961 4.925998 37 H 4.849048 3.494580 1.081306 2.232294 2.938988 38 H 6.215645 4.850979 2.717237 2.745851 2.165299 39 H 8.163027 6.880080 5.062286 4.655100 3.405642 40 H 6.945742 6.181944 5.909904 4.625210 3.405663 41 H 4.464597 3.760680 4.057279 2.663959 2.146320 42 H 2.704344 3.912712 6.134021 5.938013 7.128965 43 H 2.782929 3.517351 5.265004 5.430155 6.742869 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384979 0.000000 31 C 3.716683 2.450573 1.429901 2.453110 3.718277 32 H 12.508378 13.754790 13.966918 12.957969 11.630971 33 H 9.558085 10.908739 11.463051 10.764100 9.393868 34 H 8.949020 10.227600 10.601496 9.768808 8.423606 35 H 11.127244 12.144146 12.048383 10.909197 9.771267 36 H 6.254559 7.322578 7.308249 6.212417 4.915869 37 H 2.890861 4.223908 5.270429 5.303376 4.312585 38 H 1.085021 2.130235 3.386306 3.873491 3.405615 39 H 2.148553 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407471 2.156270 1.084692 2.148309 41 H 3.393157 3.873209 3.397793 2.148303 1.084274 42 H 8.332313 9.479957 9.588999 8.567826 7.283320 43 H 7.752664 9.001547 9.359737 8.547086 7.223023 31 32 33 34 35 31 C 0.000000 32 H 15.324754 0.000000 33 H 12.882009 4.161197 0.000000 34 H 11.987598 5.179289 3.795278 0.000000 35 H 13.250084 6.125731 7.317440 4.267363 0.000000 36 H 8.623896 6.781136 5.440305 4.512167 5.823045 37 H 6.602844 10.720901 7.276935 6.976244 10.038616 38 H 4.578919 12.514013 9.289907 8.868178 11.414831 39 H 2.669963 14.644889 11.630906 11.045432 13.114536 40 H 2.673773 13.294856 11.390220 10.282601 11.022786 41 H 4.598453 10.874439 8.956112 7.864962 8.906131 42 H 10.910574 4.576123 3.835800 4.516869 6.147824 43 H 10.733414 5.130627 2.773981 4.492689 7.246603 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612414 2.222044 0.000000 39 H 8.325703 4.670087 2.454651 0.000000 40 H 6.533278 6.328180 4.958126 4.301176 0.000000 41 H 4.100795 4.791588 4.297887 4.957766 2.483155 42 H 2.684047 7.111494 8.504003 10.413850 8.903929 43 H 3.328361 6.098913 7.712066 9.824566 9.077582 41 42 43 41 H 0.000000 42 H 6.540240 0.000000 43 H 6.705428 1.783783 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179559 0.0584191 0.0553545 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3548593830 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.000018 -0.000011 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3163 470. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3022 2916. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000324 -0.000000197 -0.000000328 2 9 -0.000000521 -0.000000119 0.000000503 3 9 -0.000000375 0.000000332 0.000000181 4 8 -0.000000952 -0.000000362 0.000000076 5 1 0.000000782 0.000000068 -0.000000037 6 7 -0.000000676 0.000000395 -0.000000106 7 7 -0.000000707 0.000000393 -0.000000290 8 7 -0.000000409 0.000000406 0.000000021 9 7 0.000000064 0.000000048 0.000000122 10 7 0.000000826 -0.000000317 0.000000396 11 6 -0.000000262 0.000000274 -0.000000474 12 6 -0.000000365 -0.000000029 -0.000000612 13 6 0.000000008 0.000000420 -0.000000490 14 6 0.000000023 -0.000000168 0.000000192 15 6 -0.000000751 0.000000785 -0.000000574 16 6 -0.000000210 -0.000000296 0.000000515 17 6 -0.000000767 -0.000000361 -0.000000117 18 6 -0.000000997 0.000000008 0.000000218 19 6 -0.000000408 0.000000077 0.000000273 20 6 -0.000000695 -0.000000472 -0.000000290 21 6 -0.000000029 0.000000201 0.000000400 22 6 0.000000230 0.000000015 -0.000000371 23 6 0.000000461 -0.000000184 0.000000478 24 6 0.000000579 0.000000004 -0.000000458 25 6 0.000000463 -0.000000352 0.000000212 26 6 0.000000655 -0.000000257 0.000000394 27 6 0.000000860 -0.000000597 0.000000047 28 6 0.000000574 -0.000000020 0.000000545 29 6 0.000000555 -0.000000155 -0.000000140 30 6 0.000000272 0.000000316 0.000000360 31 6 0.000000904 -0.000000389 -0.000000194 32 1 -0.000000802 0.000000409 -0.000000189 33 1 -0.000000085 0.000000409 -0.000000433 34 1 -0.000000197 0.000000004 0.000000006 35 1 -0.000000684 -0.000000174 0.000000256 36 1 -0.000000098 -0.000000073 -0.000000100 37 1 0.000000646 0.000000001 0.000000001 38 1 0.000000783 -0.000000044 0.000000127 39 1 0.000000992 -0.000000206 0.000000071 40 1 0.000000398 -0.000000276 0.000000162 41 1 0.000000196 -0.000000191 0.000000227 42 1 -0.000000446 0.000000170 -0.000000231 43 1 -0.000000156 0.000000505 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000997 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000810 RMS 0.000000125 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 24 DE= -3.18D-12 DEPred=-3.27D-11 R= 9.74D-02 Trust test= 9.74D-02 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00083 0.00337 0.00452 0.00557 0.01030 Eigenvalues --- 0.01263 0.01507 0.01543 0.01711 0.01795 Eigenvalues --- 0.01827 0.01887 0.01947 0.02030 0.02070 Eigenvalues --- 0.02075 0.02089 0.02138 0.02143 0.02176 Eigenvalues --- 0.02179 0.02185 0.02209 0.02215 0.02240 Eigenvalues --- 0.02294 0.02299 0.02381 0.02485 0.02515 Eigenvalues --- 0.02528 0.02793 0.03631 0.04767 0.04844 Eigenvalues --- 0.05548 0.06182 0.06414 0.07216 0.07506 Eigenvalues --- 0.07923 0.08238 0.09484 0.12745 0.12831 Eigenvalues --- 0.15512 0.15614 0.15837 0.15964 0.15982 Eigenvalues --- 0.15998 0.16002 0.16007 0.16034 0.16116 Eigenvalues --- 0.16362 0.16556 0.19205 0.20949 0.22035 Eigenvalues --- 0.22571 0.22944 0.23309 0.23587 0.23844 Eigenvalues --- 0.23891 0.24301 0.24406 0.24880 0.25036 Eigenvalues --- 0.25061 0.25075 0.25474 0.25876 0.26139 Eigenvalues --- 0.27572 0.28397 0.31929 0.33493 0.34265 Eigenvalues --- 0.34441 0.34659 0.34956 0.35225 0.35328 Eigenvalues --- 0.35368 0.35404 0.35475 0.35534 0.35713 Eigenvalues --- 0.35857 0.35930 0.36612 0.36822 0.39627 Eigenvalues --- 0.40351 0.40619 0.41250 0.41821 0.42458 Eigenvalues --- 0.43638 0.43952 0.44640 0.45534 0.46135 Eigenvalues --- 0.46359 0.46703 0.46751 0.47882 0.48990 Eigenvalues --- 0.49325 0.50923 0.51635 0.52418 0.52933 Eigenvalues --- 0.53735 0.54333 0.55417 0.56843 0.59280 Eigenvalues --- 0.60574 0.66317 1.26912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-9.12915383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.26781370D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 0.00000 0.00000 0.00000 0.00000 3.35076 R2 3.20138 0.00000 0.00000 0.00000 0.00000 3.20138 R3 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R4 2.57242 0.00000 0.00000 0.00000 0.00000 2.57242 R5 1.82558 -0.00000 0.00000 -0.00000 -0.00000 1.82558 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49008 -0.00000 0.00000 -0.00000 -0.00000 2.49008 R9 2.55144 -0.00000 0.00000 -0.00000 -0.00000 2.55144 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.54711 0.00000 0.00000 0.00000 0.00000 2.54711 R12 2.71905 -0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.52795 0.00000 0.00000 0.00000 0.00000 2.52795 R14 2.53803 -0.00000 0.00000 -0.00000 -0.00000 2.53803 R15 2.19537 0.00000 0.00000 0.00000 0.00000 2.19537 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R18 2.92134 -0.00000 0.00000 0.00000 0.00000 2.92134 R19 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.96424 0.00000 0.00000 0.00000 0.00000 2.96424 R22 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R23 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R24 2.63672 -0.00000 0.00000 -0.00000 -0.00000 2.63672 R25 2.62124 0.00000 0.00000 0.00000 0.00000 2.62124 R26 2.04753 -0.00000 0.00000 -0.00000 -0.00000 2.04753 R27 2.64291 0.00000 0.00000 -0.00000 -0.00000 2.64291 R28 2.59548 0.00000 0.00000 0.00000 0.00000 2.59548 R29 2.05746 -0.00000 0.00000 -0.00000 -0.00000 2.05746 R30 2.57703 -0.00000 0.00000 -0.00000 -0.00000 2.57703 R31 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R32 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R33 2.63812 0.00000 0.00000 0.00000 0.00000 2.63812 R34 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R35 2.78020 0.00000 0.00000 0.00000 0.00000 2.78020 R36 2.64706 0.00000 0.00000 0.00000 0.00000 2.64706 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.61782 -0.00000 0.00000 -0.00000 -0.00000 2.61782 R39 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.64753 0.00000 0.00000 0.00000 0.00000 2.64753 R43 2.70212 -0.00000 0.00000 -0.00000 -0.00000 2.70212 R44 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R45 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 A1 1.55421 -0.00000 0.00000 -0.00000 -0.00000 1.55421 A2 1.89750 0.00000 0.00000 -0.00000 -0.00000 1.89750 A3 1.78652 0.00000 0.00000 0.00000 0.00000 1.78653 A4 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A5 1.91558 -0.00000 0.00000 0.00000 0.00000 1.91558 A6 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A7 2.25807 0.00000 0.00000 0.00000 0.00000 2.25807 A8 1.95948 -0.00000 0.00000 -0.00000 -0.00000 1.95948 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.15028 0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A12 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A13 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.91160 0.00000 0.00000 0.00000 0.00000 1.91160 A18 1.91933 -0.00000 0.00000 -0.00000 -0.00000 1.91933 A19 1.88158 -0.00000 0.00000 0.00000 0.00000 1.88158 A20 1.91439 -0.00000 0.00000 0.00000 0.00000 1.91439 A21 1.83800 0.00000 0.00000 0.00000 0.00000 1.83800 A22 1.94668 0.00000 0.00000 0.00000 0.00000 1.94668 A23 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A24 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A25 1.95357 -0.00000 0.00000 -0.00000 -0.00000 1.95357 A26 1.84218 0.00000 0.00000 0.00000 0.00000 1.84219 A27 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A28 2.11843 0.00000 0.00000 0.00000 0.00000 2.11843 A29 2.07058 0.00000 0.00000 0.00000 0.00000 2.07059 A30 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A31 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A32 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 A33 2.06881 -0.00000 0.00000 -0.00000 -0.00000 2.06880 A34 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A35 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A36 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 A37 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A38 2.15408 -0.00000 0.00000 -0.00000 -0.00000 2.15408 A39 2.13241 -0.00000 0.00000 -0.00000 -0.00000 2.13241 A40 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 A41 2.11107 -0.00000 0.00000 -0.00000 -0.00000 2.11107 A42 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A43 2.23121 -0.00000 0.00000 -0.00000 -0.00000 2.23121 A44 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 A45 2.00785 0.00000 0.00000 0.00000 0.00000 2.00785 A46 1.96540 0.00000 0.00000 0.00000 0.00000 1.96540 A47 2.18979 0.00000 0.00000 0.00000 0.00000 2.18979 A48 2.12684 -0.00000 0.00000 -0.00000 -0.00000 2.12684 A49 1.94506 -0.00000 0.00000 -0.00000 -0.00000 1.94506 A50 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A51 2.23666 -0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 2.00056 0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A54 2.19042 -0.00000 0.00000 -0.00000 -0.00000 2.19042 A55 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A56 2.08055 0.00000 0.00000 0.00000 0.00000 2.08055 A57 2.07811 -0.00000 0.00000 0.00000 0.00000 2.07811 A58 2.10668 0.00000 0.00000 -0.00000 -0.00000 2.10668 A59 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A60 2.07094 -0.00000 0.00000 0.00000 0.00000 2.07094 A61 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09060 A62 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10153 A63 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A64 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A65 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A66 2.09641 -0.00000 0.00000 -0.00000 -0.00000 2.09641 A67 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A68 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10627 -0.00000 0.00000 -0.00000 -0.00000 2.10627 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10198 -0.00000 0.00000 0.00000 0.00000 2.10198 A73 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D2 3.08639 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D4 3.12942 0.00000 0.00000 -0.00000 -0.00000 3.12942 D5 -2.88583 0.00000 0.00000 0.00000 0.00000 -2.88582 D6 -0.79290 -0.00000 0.00000 0.00000 0.00000 -0.79290 D7 1.26885 0.00000 0.00000 0.00001 0.00001 1.26885 D8 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D9 3.13751 0.00000 0.00000 0.00000 0.00000 3.13751 D10 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00590 D11 3.13453 0.00000 0.00000 0.00000 0.00000 3.13453 D12 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00482 D13 -3.10350 -0.00000 0.00000 -0.00000 -0.00000 -3.10350 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13355 -0.00000 0.00000 0.00000 0.00000 -3.13355 D16 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D17 -3.13336 0.00000 0.00000 -0.00000 -0.00000 -3.13336 D18 3.10104 0.00000 0.00000 0.00000 0.00000 3.10104 D19 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D20 1.78459 0.00000 0.00000 0.00001 0.00001 1.78460 D21 -0.32922 0.00000 0.00000 0.00001 0.00001 -0.32921 D22 -2.40823 0.00000 0.00000 0.00001 0.00001 -2.40822 D23 -1.30474 0.00000 0.00000 0.00001 0.00001 -1.30473 D24 2.86464 0.00000 0.00000 0.00001 0.00001 2.86465 D25 0.78562 0.00000 0.00000 0.00001 0.00001 0.78563 D26 0.01000 0.00000 0.00000 0.00000 0.00000 0.01000 D27 -3.08264 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01228 -0.00000 0.00000 -0.00000 -0.00000 -0.01228 D29 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D30 1.14398 0.00000 0.00000 0.00000 0.00000 1.14398 D31 -0.96065 0.00000 0.00000 0.00000 0.00000 -0.96065 D32 -3.00860 -0.00000 0.00000 -0.00000 -0.00000 -3.00860 D33 -3.05028 0.00000 0.00000 -0.00000 -0.00000 -3.05028 D34 1.12827 0.00000 0.00000 0.00000 0.00000 1.12827 D35 -0.91967 -0.00000 0.00000 -0.00000 -0.00000 -0.91968 D36 -0.96376 0.00000 0.00000 -0.00000 -0.00000 -0.96376 D37 -3.06839 -0.00000 0.00000 0.00000 0.00000 -3.06839 D38 1.16685 -0.00000 0.00000 -0.00000 -0.00000 1.16685 D39 -0.05642 -0.00000 0.00000 -0.00000 -0.00000 -0.05642 D40 -3.13172 0.00000 0.00000 -0.00000 -0.00000 -3.13172 D41 1.98202 0.00000 0.00000 -0.00000 -0.00000 1.98202 D42 -1.09328 0.00000 0.00000 -0.00000 -0.00000 -1.09328 D43 -2.18576 -0.00000 0.00000 -0.00000 -0.00000 -2.18576 D44 1.02213 -0.00000 0.00000 -0.00000 -0.00000 1.02213 D45 0.09827 -0.00000 0.00000 0.00000 0.00000 0.09828 D46 -3.02620 -0.00000 0.00000 0.00000 0.00000 -3.02620 D47 -1.96280 -0.00000 0.00000 0.00001 0.00001 -1.96280 D48 1.19591 -0.00000 0.00000 0.00000 0.00000 1.19591 D49 2.22107 0.00000 0.00000 0.00001 0.00001 2.22108 D50 -0.90340 0.00000 0.00000 0.00000 0.00000 -0.90340 D51 -3.10213 0.00000 0.00000 0.00000 0.00000 -3.10213 D52 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D53 -0.02502 -0.00000 0.00000 -0.00000 -0.00000 -0.02502 D54 3.03977 -0.00000 0.00000 -0.00000 -0.00000 3.03977 D55 0.06414 -0.00000 0.00000 -0.00001 -0.00001 0.06413 D56 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01196 -0.00000 0.00000 -0.00000 -0.00000 -3.01197 D58 0.08241 -0.00000 0.00000 -0.00000 -0.00000 0.08241 D59 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14019 D60 -0.06777 0.00000 0.00000 0.00000 0.00000 -0.06776 D61 0.07526 0.00000 0.00000 0.00000 0.00000 0.07526 D62 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13551 D63 -3.10994 -0.00000 0.00000 -0.00000 -0.00000 -3.10994 D64 0.10790 -0.00000 0.00000 -0.00001 -0.00001 0.10789 D65 0.10168 -0.00000 0.00000 -0.00000 -0.00000 0.10168 D66 -2.96367 -0.00000 0.00000 -0.00001 -0.00001 -2.96368 D67 -0.04347 -0.00000 0.00000 0.00000 0.00000 -0.04347 D68 3.01821 0.00000 0.00000 0.00001 0.00001 3.01821 D69 3.04514 0.00000 0.00000 0.00000 0.00000 3.04514 D70 -0.04804 0.00000 0.00000 0.00000 0.00000 -0.04804 D71 0.08354 0.00000 0.00000 -0.00000 -0.00000 0.08354 D72 -3.11354 0.00000 0.00000 -0.00000 -0.00000 -3.11354 D73 -3.07487 0.00000 0.00000 -0.00000 -0.00000 -3.07487 D74 0.01124 0.00000 0.00000 -0.00000 -0.00000 0.01123 D75 0.00900 -0.00000 0.00000 0.00000 0.00000 0.00900 D76 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D77 -3.12208 0.00000 0.00000 0.00000 0.00000 -3.12207 D78 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D79 -3.05998 0.00000 0.00000 0.00003 0.00003 -3.05995 D80 0.08098 0.00000 0.00000 0.00003 0.00003 0.08101 D81 0.09445 0.00000 0.00000 0.00003 0.00003 0.09448 D82 -3.04778 0.00000 0.00000 0.00003 0.00003 -3.04774 D83 -3.13859 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01062 0.00000 0.00000 0.00000 0.00000 0.01063 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13034 0.00000 0.00000 0.00000 0.00000 -3.13033 D87 3.13889 0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D89 -0.00332 0.00000 0.00000 -0.00000 -0.00000 -0.00332 D90 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D91 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D92 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D93 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D94 -0.00614 0.00000 0.00000 -0.00000 -0.00000 -0.00614 D95 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D96 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D97 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13762 D98 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D99 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D100 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D101 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D102 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D103 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D104 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D105 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D106 0.00062 0.00000 0.00000 0.00000 0.00000 0.00063 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 0.000025 0.000004 NO Predicted change in Energy=-1.084743D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190751 5.343902 7.724497 2 9 0 -0.329444 7.413421 1.480333 3 9 0 2.979707 10.161963 4.814413 4 8 0 2.742699 5.924902 5.047973 5 1 0 1.793264 5.749220 5.016848 6 7 0 5.123522 6.102775 1.592580 7 7 0 4.904809 8.157550 2.514437 8 7 0 4.748803 7.196849 3.450207 9 7 0 1.894986 7.712881 8.752998 10 7 0 -0.120239 9.175073 15.933938 11 6 0 5.127300 7.450643 1.422642 12 6 0 4.877244 5.981657 2.881377 13 6 0 4.435287 7.538664 4.812261 14 6 0 2.942112 7.316138 5.145046 15 6 0 2.031348 8.100129 4.136881 16 6 0 1.214604 7.398317 3.245236 17 6 0 0.449513 8.102271 2.327017 18 6 0 0.413403 9.500365 2.323219 19 6 0 1.258639 10.157758 3.183349 20 6 0 2.072211 9.492247 4.052196 21 6 0 2.592117 7.835283 6.479892 22 6 0 2.219592 7.112607 7.602420 23 6 0 1.741279 5.491678 9.351179 24 6 0 1.635961 6.830639 9.731969 25 6 0 1.261840 7.311126 11.071243 26 6 0 1.077535 6.430506 12.144870 27 6 0 0.721801 6.905799 13.396500 28 6 0 0.545358 8.281331 13.594107 29 6 0 0.730382 9.170806 12.527598 30 6 0 1.085634 8.685402 11.280063 31 6 0 0.178228 8.775238 14.884799 32 1 0 5.305155 7.926654 0.468054 33 1 0 4.782757 5.062412 3.441062 34 1 0 1.208761 6.315879 3.197523 35 1 0 -0.322764 10.007362 1.701602 36 1 0 2.609461 8.912072 6.611832 37 1 0 1.565877 4.610388 9.952664 38 1 0 1.217524 5.362501 12.014331 39 1 0 0.581540 6.219780 14.224741 40 1 0 0.593801 10.235458 12.683864 41 1 0 1.231299 9.364592 10.447517 42 1 0 4.695961 8.585603 4.955319 43 1 0 5.025384 6.916157 5.490398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044421 0.000000 3 F 5.683727 5.442523 0.000000 4 O 2.793919 4.937794 4.250107 0.000000 5 H 2.766521 4.447740 4.573940 0.966054 0.000000 6 N 6.839403 5.609388 5.608312 4.199964 4.789700 7 N 6.513635 5.387069 3.607434 4.009768 4.663027 8 N 5.314752 5.451230 3.712500 2.862719 3.644887 9 N 2.599491 7.611138 4.763095 4.200320 4.221982 10 N 9.349517 14.562070 11.585657 11.715983 11.600897 11 C 7.264644 5.457177 4.844329 4.599699 5.189311 12 C 5.574924 5.578752 4.981188 3.041980 3.758350 13 C 4.282060 5.815504 3.000069 2.350455 3.197538 14 C 3.332840 4.913518 2.865214 1.408803 1.947182 15 C 4.526939 3.619690 2.368458 2.463275 2.521468 16 C 5.023670 2.345037 3.635333 2.784939 2.488569 17 C 6.306607 1.340956 4.102604 4.171719 3.818076 18 C 7.043362 2.370151 3.637262 5.062987 4.819828 19 C 6.683118 3.599119 2.371174 4.857605 4.804451 20 C 5.541535 4.087046 1.361266 3.763918 3.875386 21 C 2.813737 5.805952 2.887470 2.392200 2.670267 22 C 1.773148 6.638376 4.201111 2.865220 2.953941 23 C 1.694095 8.362488 6.627784 4.439381 4.342287 24 C 2.558931 8.502467 6.089806 4.897453 4.840101 25 C 3.991686 9.722561 7.087049 6.355654 6.275162 26 C 4.686114 10.801762 8.442609 7.307144 7.196188 27 C 6.063742 11.973213 9.452670 8.645467 8.526681 28 C 6.766693 12.176291 9.303003 9.133316 9.029852 29 C 6.312500 11.236267 8.095374 8.398220 8.321559 30 C 5.002895 9.982739 6.897273 7.014639 6.953399 31 C 8.191108 13.483026 10.544381 10.557655 10.447085 32 H 8.308194 5.747767 5.412500 5.616837 6.145415 33 H 5.014533 5.958716 5.580547 2.736401 3.448459 34 H 4.733132 2.553314 4.532434 2.435159 1.993161 35 H 8.021276 2.603370 4.540904 6.104240 5.796568 36 H 3.761007 6.100443 2.220366 3.374402 3.635077 37 H 2.427600 9.123027 7.695488 5.212374 5.070594 38 H 4.398886 10.842717 8.830569 7.153502 7.031771 39 H 6.753510 12.832560 10.480758 9.432424 9.299193 40 H 7.146530 11.590314 8.223516 9.028038 8.963714 41 H 4.949883 9.308780 5.951857 6.578060 6.548198 42 H 4.945003 6.221273 2.334586 3.301992 4.058880 43 H 3.936792 6.708359 3.895768 2.527642 3.468802 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017946 6.940922 6.044018 0.000000 10 N 15.575962 14.365565 13.544906 7.600331 0.000000 11 C 1.358544 1.319559 2.078146 8.015656 15.527010 12 C 1.317695 2.206788 1.347872 6.809327 14.336739 13 C 3.591906 2.425585 1.438860 4.691789 12.129400 14 C 4.341752 3.388252 2.480089 3.777723 11.368105 15 C 4.474867 3.300364 2.944826 4.634338 12.039741 16 C 4.437267 3.837722 3.545866 5.558535 12.881840 17 C 5.136511 4.459579 4.534891 6.598049 13.661033 18 C 5.853432 4.691742 5.037060 6.836099 13.625060 19 C 5.823294 4.212224 4.584696 6.115828 12.862523 20 C 5.181576 3.488514 3.577064 5.029422 12.086489 21 C 5.770217 4.601872 3.773312 2.380753 9.926273 22 C 6.750611 5.847210 4.862600 1.337732 8.896222 23 C 8.485804 7.990984 6.839173 2.305470 7.769515 24 C 8.884960 8.033606 7.020287 1.343067 6.858937 25 C 10.306199 9.338446 8.381656 2.436502 5.387972 26 C 11.306115 10.505996 9.469037 3.717191 4.829529 27 C 12.623491 11.725346 10.734533 4.856940 3.506740 28 C 13.028520 11.907107 11.033755 5.057763 2.591641 29 C 12.177319 10.895683 10.121425 4.210636 3.510944 30 C 10.808414 9.576059 8.771615 2.826111 4.832438 31 C 14.431946 13.256997 12.414965 6.455606 1.161741 32 H 2.150369 2.097922 3.120157 8.961878 16.437367 33 H 2.148339 3.233173 2.134727 6.601581 14.036570 34 H 4.236344 4.185586 3.656755 5.769387 13.120880 35 H 6.702218 5.604465 6.056186 7.739848 14.258089 36 H 6.277383 4.756739 4.185050 2.555998 9.717103 37 H 9.207337 8.891459 7.687831 3.342600 7.710706 38 H 11.154269 10.566757 9.443463 4.076707 5.629266 39 H 13.424410 12.632372 11.593590 5.821895 3.485341 40 H 12.673358 11.239205 10.571547 4.848524 3.492456 41 H 10.207780 8.825270 8.126149 2.457647 5.653617 42 H 4.201816 2.486915 2.048607 4.798903 12.003056 43 H 3.982989 3.226753 2.077899 4.591157 11.859497 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519506 0.000000 14 C 4.318499 3.263399 1.545909 0.000000 15 C 4.168195 3.763422 2.559356 1.568607 0.000000 16 C 4.316686 3.943888 3.584419 2.569107 1.398084 17 C 4.808764 4.940559 4.730801 3.843480 2.403709 18 C 5.218546 5.711280 5.120463 4.373548 2.804955 19 C 5.039356 5.534014 4.427652 3.841502 2.395859 20 C 4.518437 4.643627 3.158847 2.585826 1.395290 21 C 5.670174 4.648338 2.503248 1.474388 2.423696 22 C 6.838033 5.534475 3.588289 2.569465 3.608406 23 C 8.841063 7.206434 5.661238 4.739432 5.837556 24 C 9.034311 7.626093 5.704477 4.793913 5.750908 25 C 10.395035 9.050554 7.021210 6.159801 7.021398 26 C 11.506844 10.022553 8.140619 7.297845 8.235611 27 C 12.770222 11.344142 9.374416 8.554804 9.427719 28 C 13.031838 11.782033 9.633479 8.835307 9.574973 29 C 12.066976 10.973455 8.713015 7.926766 8.558212 30 C 10.725131 9.603357 7.373442 6.554374 7.229243 31 C 14.404081 13.189655 11.004894 10.228921 10.927377 32 H 1.081415 3.128938 4.447397 5.275506 4.920184 33 H 3.145850 1.080363 2.851797 3.372064 4.157180 34 H 4.448915 3.697218 3.809600 2.792467 2.177750 35 H 6.026428 6.681187 6.197557 5.455218 3.887154 36 H 5.950041 5.257991 2.908324 2.192971 2.668117 37 H 9.670163 7.927712 6.575109 5.685798 6.798403 38 H 11.481749 9.858385 8.182879 7.346971 8.379208 39 H 13.640847 12.131846 10.256003 9.445378 10.363521 40 H 12.454836 11.512231 9.164707 8.418478 8.926202 41 H 10.014510 9.054482 6.734662 5.936266 6.485605 42 H 3.735504 3.333862 1.088347 2.173368 2.829433 43 H 4.103986 2.775288 1.093435 2.149250 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387098 0.000000 18 C 2.431181 1.398565 0.000000 19 C 2.760486 2.369181 1.373467 0.000000 20 C 2.402335 2.746165 2.396053 1.363708 0.000000 21 C 3.542806 4.680641 4.979681 4.247263 2.984885 22 C 4.480701 5.651769 6.069075 5.452024 4.276506 23 C 6.418349 7.604125 8.199089 7.749024 6.647804 24 C 6.525144 7.606446 7.969421 7.355033 6.287630 25 C 7.826634 8.817441 9.057623 8.385833 7.394661 26 C 8.953152 9.978951 10.311641 9.707424 8.709479 27 C 10.175146 11.137286 11.377366 10.731817 9.789246 28 C 10.408012 11.268920 11.337388 10.602529 9.738873 29 C 9.462475 10.260239 10.214619 9.411064 8.586982 30 C 8.138283 8.994538 9.018931 8.231314 7.339372 31 C 11.766453 12.578727 12.584690 11.832269 11.020280 32 H 4.972373 5.202292 5.463281 5.359566 5.074356 33 H 4.269252 5.409144 6.327420 6.200675 5.229148 34 H 1.083506 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395076 36 H 3.946016 4.866292 4.853964 3.889852 2.678988 37 H 7.272243 8.461088 9.135015 8.757359 7.674923 38 H 9.002310 10.096546 10.568169 10.049001 9.010044 39 H 11.060707 12.046453 12.346527 11.742166 10.789430 40 H 9.875345 10.575234 10.388256 9.524065 8.788842 41 H 7.465880 8.255130 8.166494 7.307394 6.451633 42 H 4.056338 5.017360 5.109309 4.174534 2.919195 43 H 4.449188 5.687921 6.162753 5.478944 4.174434 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802723 2.431944 0.000000 24 C 3.535471 2.226007 1.396034 0.000000 25 C 4.808834 3.604085 2.549288 1.471220 0.000000 26 C 6.029871 4.733224 3.021037 2.508792 1.400763 27 C 7.225061 5.988114 4.404963 3.777582 2.421313 28 C 7.416214 6.330030 5.216783 4.267321 2.796335 29 C 6.467181 5.541778 4.964628 3.756593 2.421122 30 C 5.102336 4.157475 3.788184 2.477821 1.401175 31 C 8.795047 7.743678 6.621619 5.697202 4.226234 32 H 6.596296 7.815533 9.876246 10.024189 11.364633 33 H 4.660709 5.300002 6.660657 7.252894 8.699036 34 H 3.872494 4.589083 6.231402 6.568597 7.936548 35 H 6.003874 7.047186 9.119633 8.855222 9.877794 36 H 1.084980 2.090774 4.467310 3.874961 4.925998 37 H 4.849048 3.494580 1.081306 2.232294 2.938987 38 H 6.215640 4.850976 2.717238 2.745851 2.165299 39 H 8.163024 6.880079 5.062285 4.655099 3.405642 40 H 6.945745 6.181946 5.909902 4.625210 3.405663 41 H 4.464601 3.760683 4.057278 2.663959 2.146320 42 H 2.704342 3.912706 6.134013 5.938004 7.128956 43 H 2.782927 3.517343 5.264990 5.430141 6.742855 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384979 0.000000 31 C 3.716683 2.450573 1.429901 2.453109 3.718277 32 H 12.508368 13.754782 13.966916 12.957973 11.630976 33 H 9.558066 10.908721 11.463041 10.764097 9.393866 34 H 8.949044 10.227623 10.601512 9.768816 8.423613 35 H 11.127290 12.144194 12.048422 10.909222 9.771288 36 H 6.254557 7.322576 7.308250 6.212421 4.915873 37 H 2.890861 4.223907 5.270426 5.303372 4.312582 38 H 1.085021 2.130235 3.386306 3.873491 3.405616 39 H 2.148553 1.084563 2.156154 3.407492 3.873569 40 H 3.873264 3.407472 2.156270 1.084692 2.148309 41 H 3.393157 3.873210 3.397792 2.148303 1.084273 42 H 8.332293 9.479939 9.588991 8.567829 7.283324 43 H 7.752637 9.001522 9.359724 8.547086 7.223025 31 32 33 34 35 31 C 0.000000 32 H 15.324752 0.000000 33 H 12.881999 4.161197 0.000000 34 H 11.987614 5.179290 3.795252 0.000000 35 H 13.250125 6.125721 7.317417 4.267364 0.000000 36 H 8.623897 6.781138 5.440301 4.512171 5.823054 37 H 6.602841 10.720898 7.276923 6.976257 10.038641 38 H 4.578919 12.513998 9.289881 8.868208 11.414885 39 H 2.669963 14.644876 11.630884 11.045460 13.114593 40 H 2.673773 13.294866 11.390221 10.282604 11.022803 41 H 4.598453 10.874450 8.956117 7.864959 8.906138 42 H 10.910567 4.576120 3.835803 4.516864 6.147818 43 H 10.733401 5.130625 2.773989 4.492686 7.246600 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612408 2.222048 0.000000 39 H 8.325700 4.670086 2.454652 0.000000 40 H 6.533284 6.328175 4.958126 4.301177 0.000000 41 H 4.100803 4.791585 4.297887 4.957766 2.483154 42 H 2.684046 7.111486 8.503974 10.413826 8.903940 43 H 3.328359 6.098900 7.712027 9.824533 9.077590 41 42 43 41 H 0.000000 42 H 6.540257 0.000000 43 H 6.705442 1.783783 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179566 0.0584191 0.0553544 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3547493929 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= -0.000028 0.000016 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3184 1089. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 942 571. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000331 -0.000000170 -0.000000160 2 9 -0.000000524 -0.000000134 0.000000411 3 9 -0.000000369 0.000000197 0.000000049 4 8 -0.000000665 -0.000000220 0.000000010 5 1 0.000000526 0.000000031 0.000000017 6 7 -0.000000615 0.000000303 -0.000000228 7 7 -0.000000613 0.000000275 -0.000000365 8 7 -0.000000420 0.000000296 -0.000000042 9 7 0.000000178 -0.000000028 -0.000000037 10 7 0.000000828 -0.000000306 0.000000376 11 6 -0.000000374 0.000000460 -0.000000447 12 6 -0.000000272 0.000000170 -0.000000540 13 6 -0.000000210 0.000000279 -0.000000365 14 6 0.000000083 0.000000146 0.000000146 15 6 -0.000000565 0.000000434 -0.000000306 16 6 -0.000000294 -0.000000133 0.000000262 17 6 -0.000000748 -0.000000326 -0.000000040 18 6 -0.000000817 -0.000000050 0.000000185 19 6 -0.000000517 0.000000041 0.000000177 20 6 -0.000000708 -0.000000276 0.000000026 21 6 -0.000000051 0.000000034 -0.000000042 22 6 0.000000107 0.000000098 -0.000000018 23 6 0.000000483 -0.000000067 0.000000225 24 6 0.000000421 -0.000000102 -0.000000093 25 6 0.000000469 -0.000000241 0.000000176 26 6 0.000000709 -0.000000245 0.000000156 27 6 0.000000800 -0.000000377 0.000000170 28 6 0.000000622 -0.000000130 0.000000382 29 6 0.000000514 -0.000000136 0.000000045 30 6 0.000000359 0.000000030 0.000000221 31 6 0.000000864 -0.000000366 -0.000000023 32 1 -0.000000786 0.000000395 -0.000000294 33 1 -0.000000116 0.000000408 -0.000000351 34 1 -0.000000273 0.000000011 0.000000078 35 1 -0.000000778 -0.000000208 0.000000315 36 1 -0.000000121 0.000000019 -0.000000090 37 1 0.000000653 -0.000000047 0.000000005 38 1 0.000000777 -0.000000076 0.000000111 39 1 0.000000968 -0.000000218 0.000000108 40 1 0.000000401 -0.000000264 0.000000186 41 1 0.000000216 -0.000000163 0.000000173 42 1 -0.000000368 0.000000220 -0.000000271 43 1 -0.000000108 0.000000437 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000968 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000554 RMS 0.000000070 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 25 DE= -6.37D-12 DEPred=-1.08D-11 R= 5.87D-01 Trust test= 5.87D-01 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00334 0.00451 0.00537 0.01017 Eigenvalues --- 0.01263 0.01505 0.01545 0.01714 0.01795 Eigenvalues --- 0.01827 0.01875 0.01923 0.02030 0.02066 Eigenvalues --- 0.02074 0.02075 0.02137 0.02143 0.02178 Eigenvalues --- 0.02179 0.02185 0.02209 0.02215 0.02232 Eigenvalues --- 0.02294 0.02298 0.02383 0.02486 0.02513 Eigenvalues --- 0.02531 0.02782 0.03670 0.04753 0.04851 Eigenvalues --- 0.05556 0.06175 0.06417 0.07257 0.07472 Eigenvalues --- 0.07912 0.08227 0.09460 0.12786 0.12846 Eigenvalues --- 0.15518 0.15609 0.15838 0.15964 0.15982 Eigenvalues --- 0.15999 0.16002 0.16007 0.16032 0.16108 Eigenvalues --- 0.16347 0.16628 0.19189 0.20913 0.22033 Eigenvalues --- 0.22543 0.22946 0.23299 0.23592 0.23849 Eigenvalues --- 0.23906 0.24322 0.24412 0.24882 0.25021 Eigenvalues --- 0.25062 0.25085 0.25346 0.25875 0.26220 Eigenvalues --- 0.27480 0.28362 0.31951 0.33454 0.34261 Eigenvalues --- 0.34403 0.34663 0.34956 0.35225 0.35327 Eigenvalues --- 0.35369 0.35409 0.35469 0.35536 0.35712 Eigenvalues --- 0.35844 0.35917 0.36579 0.36737 0.39679 Eigenvalues --- 0.40218 0.40648 0.41243 0.41818 0.42458 Eigenvalues --- 0.43646 0.43987 0.44623 0.45533 0.46019 Eigenvalues --- 0.46344 0.46704 0.46754 0.47846 0.49009 Eigenvalues --- 0.49148 0.50811 0.51635 0.52418 0.52692 Eigenvalues --- 0.53779 0.54357 0.55388 0.56876 0.59442 Eigenvalues --- 0.60400 0.66426 1.26943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.72107734D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.00959365D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 0.00000 0.00000 0.00000 0.00000 3.35076 R2 3.20138 0.00000 0.00000 0.00000 0.00000 3.20138 R3 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R4 2.57242 0.00000 0.00000 0.00000 0.00000 2.57242 R5 1.82558 -0.00000 0.00000 -0.00000 -0.00000 1.82558 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49008 -0.00000 0.00000 -0.00000 -0.00000 2.49008 R9 2.55144 0.00000 0.00000 0.00000 0.00000 2.55144 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.54711 0.00000 0.00000 0.00000 0.00000 2.54711 R12 2.71905 -0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.52795 -0.00000 0.00000 -0.00000 -0.00000 2.52795 R14 2.53803 0.00000 0.00000 0.00000 0.00000 2.53803 R15 2.19537 0.00000 0.00000 0.00000 0.00000 2.19537 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R18 2.92134 -0.00000 0.00000 -0.00000 -0.00000 2.92134 R19 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.96424 0.00000 0.00000 0.00000 0.00000 2.96424 R22 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R23 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R24 2.63672 -0.00000 0.00000 -0.00000 -0.00000 2.63671 R25 2.62124 0.00000 0.00000 0.00000 0.00000 2.62124 R26 2.04753 -0.00000 0.00000 -0.00000 -0.00000 2.04753 R27 2.64291 0.00000 0.00000 0.00000 0.00000 2.64291 R28 2.59548 0.00000 0.00000 0.00000 0.00000 2.59548 R29 2.05746 -0.00000 0.00000 -0.00000 -0.00000 2.05746 R30 2.57703 -0.00000 0.00000 0.00000 0.00000 2.57703 R31 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R32 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R33 2.63812 -0.00000 0.00000 0.00000 0.00000 2.63812 R34 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R35 2.78020 0.00000 0.00000 0.00000 0.00000 2.78020 R36 2.64706 0.00000 0.00000 0.00000 0.00000 2.64706 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.61782 -0.00000 0.00000 -0.00000 -0.00000 2.61782 R39 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.64753 0.00000 0.00000 0.00000 0.00000 2.64753 R43 2.70212 -0.00000 0.00000 -0.00000 -0.00000 2.70212 R44 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R45 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 A1 1.55421 -0.00000 0.00000 -0.00000 -0.00000 1.55421 A2 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A3 1.78653 0.00000 0.00000 0.00000 0.00000 1.78653 A4 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A5 1.91558 -0.00000 0.00000 -0.00000 -0.00000 1.91558 A6 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A7 2.25807 0.00000 0.00000 0.00000 0.00000 2.25807 A8 1.95948 -0.00000 0.00000 0.00000 0.00000 1.95948 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.15028 0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A12 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A13 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.91160 0.00000 0.00000 0.00000 0.00000 1.91160 A18 1.91933 -0.00000 0.00000 -0.00000 -0.00000 1.91933 A19 1.88158 -0.00000 0.00000 0.00000 0.00000 1.88158 A20 1.91439 -0.00000 0.00000 -0.00000 -0.00000 1.91439 A21 1.83800 0.00000 0.00000 0.00000 0.00000 1.83800 A22 1.94668 0.00000 0.00000 0.00000 0.00000 1.94668 A23 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A24 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92892 A25 1.95357 0.00000 0.00000 0.00000 0.00000 1.95357 A26 1.84219 0.00000 0.00000 -0.00000 -0.00000 1.84219 A27 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A28 2.11843 -0.00000 0.00000 0.00000 0.00000 2.11843 A29 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A30 2.08248 0.00000 0.00000 -0.00000 -0.00000 2.08248 A31 2.13261 -0.00000 0.00000 0.00000 0.00000 2.13261 A32 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 A33 2.06880 0.00000 0.00000 -0.00000 -0.00000 2.06880 A34 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A35 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A36 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 A37 2.07661 0.00000 0.00000 -0.00000 -0.00000 2.07661 A38 2.15408 -0.00000 0.00000 -0.00000 -0.00000 2.15408 A39 2.13241 -0.00000 0.00000 -0.00000 -0.00000 2.13241 A40 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06735 A41 2.11107 -0.00000 0.00000 -0.00000 -0.00000 2.11107 A42 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A43 2.23121 -0.00000 0.00000 0.00000 0.00000 2.23121 A44 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 A45 2.00785 0.00000 0.00000 0.00000 0.00000 2.00785 A46 1.96540 0.00000 0.00000 -0.00000 -0.00000 1.96540 A47 2.18979 -0.00000 0.00000 0.00000 0.00000 2.18980 A48 2.12684 -0.00000 0.00000 -0.00000 -0.00000 2.12684 A49 1.94506 0.00000 0.00000 0.00000 0.00000 1.94506 A50 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23666 A52 2.00057 0.00000 0.00000 -0.00000 -0.00000 2.00056 A53 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A54 2.19042 -0.00000 0.00000 0.00000 0.00000 2.19042 A55 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A56 2.08055 -0.00000 0.00000 -0.00000 -0.00000 2.08055 A57 2.07811 0.00000 0.00000 -0.00000 -0.00000 2.07811 A58 2.10668 -0.00000 0.00000 0.00000 0.00000 2.10668 A59 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A60 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 A61 2.09060 -0.00000 0.00000 0.00000 0.00000 2.09060 A62 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A63 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A64 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A65 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A66 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A67 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A68 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10627 0.00000 0.00000 0.00000 0.00000 2.10627 A71 2.07493 0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A73 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00416 -0.00000 0.00000 0.00000 0.00000 -0.00416 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08639 D3 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D4 3.12942 0.00000 0.00000 0.00001 0.00001 3.12943 D5 -2.88582 0.00000 0.00000 0.00000 0.00000 -2.88582 D6 -0.79290 -0.00000 0.00000 0.00000 0.00000 -0.79290 D7 1.26885 0.00000 0.00000 0.00000 0.00000 1.26886 D8 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D9 3.13751 0.00000 0.00000 0.00000 0.00000 3.13751 D10 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00589 D11 3.13453 0.00000 0.00000 0.00000 0.00000 3.13453 D12 -0.00482 -0.00000 0.00000 0.00000 0.00000 -0.00482 D13 -3.10350 -0.00000 0.00000 -0.00000 -0.00000 -3.10350 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13355 -0.00000 0.00000 -0.00000 -0.00000 -3.13355 D16 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D17 -3.13336 0.00000 0.00000 -0.00000 -0.00000 -3.13336 D18 3.10104 -0.00000 0.00000 -0.00000 -0.00000 3.10104 D19 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D20 1.78460 0.00000 0.00000 0.00000 0.00000 1.78461 D21 -0.32921 0.00000 0.00000 0.00000 0.00000 -0.32920 D22 -2.40822 0.00000 0.00000 0.00000 0.00000 -2.40822 D23 -1.30473 0.00000 0.00000 0.00000 0.00000 -1.30473 D24 2.86465 0.00000 0.00000 0.00000 0.00000 2.86465 D25 0.78563 0.00000 0.00000 0.00000 0.00000 0.78563 D26 0.01000 0.00000 0.00000 -0.00000 -0.00000 0.01000 D27 -3.08264 -0.00000 0.00000 -0.00000 -0.00000 -3.08264 D28 -0.01228 0.00000 0.00000 0.00000 0.00000 -0.01228 D29 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D30 1.14398 0.00000 0.00000 0.00000 0.00000 1.14398 D31 -0.96065 0.00000 0.00000 -0.00000 -0.00000 -0.96065 D32 -3.00860 0.00000 0.00000 0.00000 0.00000 -3.00860 D33 -3.05028 0.00000 0.00000 -0.00000 -0.00000 -3.05028 D34 1.12827 -0.00000 0.00000 -0.00000 -0.00000 1.12827 D35 -0.91968 0.00000 0.00000 0.00000 0.00000 -0.91967 D36 -0.96376 -0.00000 0.00000 -0.00000 -0.00000 -0.96376 D37 -3.06839 -0.00000 0.00000 -0.00000 -0.00000 -3.06839 D38 1.16685 -0.00000 0.00000 -0.00000 -0.00000 1.16685 D39 -0.05642 -0.00000 0.00000 0.00000 0.00000 -0.05642 D40 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D41 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 D42 -1.09328 0.00000 0.00000 0.00000 0.00000 -1.09328 D43 -2.18576 0.00000 0.00000 0.00000 0.00000 -2.18576 D44 1.02213 0.00000 0.00000 0.00000 0.00000 1.02213 D45 0.09828 -0.00000 0.00000 -0.00000 -0.00000 0.09827 D46 -3.02620 -0.00000 0.00000 -0.00000 -0.00000 -3.02620 D47 -1.96280 -0.00000 0.00000 -0.00001 -0.00001 -1.96280 D48 1.19591 -0.00000 0.00000 -0.00000 -0.00000 1.19590 D49 2.22108 -0.00000 0.00000 -0.00001 -0.00001 2.22107 D50 -0.90340 0.00000 0.00000 -0.00000 -0.00000 -0.90340 D51 -3.10213 0.00000 0.00000 0.00000 0.00000 -3.10213 D52 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D53 -0.02502 0.00000 0.00000 0.00000 0.00000 -0.02502 D54 3.03977 0.00000 0.00000 -0.00000 -0.00000 3.03976 D55 0.06413 -0.00000 0.00000 0.00000 0.00000 0.06414 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01197 -0.00000 0.00000 0.00000 0.00000 -3.01197 D58 0.08241 -0.00000 0.00000 -0.00000 -0.00000 0.08241 D59 -3.14019 0.00000 0.00000 0.00000 0.00000 -3.14018 D60 -0.06776 0.00000 0.00000 0.00000 0.00000 -0.06776 D61 0.07526 0.00000 0.00000 0.00000 0.00000 0.07526 D62 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13550 D63 -3.10994 -0.00000 0.00000 -0.00000 -0.00000 -3.10994 D64 0.10789 -0.00000 0.00000 -0.00000 -0.00000 0.10789 D65 0.10168 -0.00000 0.00000 -0.00000 -0.00000 0.10167 D66 -2.96368 -0.00000 0.00000 -0.00000 -0.00000 -2.96368 D67 -0.04347 -0.00000 0.00000 -0.00000 -0.00000 -0.04347 D68 3.01821 -0.00000 0.00000 -0.00000 -0.00000 3.01821 D69 3.04514 0.00000 0.00000 -0.00000 -0.00000 3.04514 D70 -0.04804 0.00000 0.00000 0.00000 0.00000 -0.04804 D71 0.08354 -0.00000 0.00000 0.00000 0.00000 0.08354 D72 -3.11354 0.00000 0.00000 0.00000 0.00000 -3.11354 D73 -3.07487 -0.00000 0.00000 -0.00000 -0.00000 -3.07487 D74 0.01123 0.00000 0.00000 0.00000 0.00000 0.01124 D75 0.00900 -0.00000 0.00000 -0.00000 -0.00000 0.00900 D76 3.13834 -0.00000 0.00000 0.00000 0.00000 3.13835 D77 -3.12207 -0.00000 0.00000 -0.00001 -0.00001 -3.12208 D78 0.00727 -0.00000 0.00000 -0.00000 -0.00000 0.00727 D79 -3.05995 -0.00000 0.00000 -0.00005 -0.00005 -3.06000 D80 0.08101 -0.00000 0.00000 -0.00005 -0.00005 0.08096 D81 0.09448 -0.00000 0.00000 -0.00005 -0.00005 0.09443 D82 -3.04774 -0.00000 0.00000 -0.00005 -0.00005 -3.04779 D83 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D84 0.01063 -0.00000 0.00000 -0.00001 -0.00001 0.01062 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00363 D86 -3.13033 -0.00000 0.00000 -0.00001 -0.00001 -3.13034 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D89 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00331 D90 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D91 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D92 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D93 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D94 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00613 D95 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00129 D96 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D97 3.13762 0.00000 0.00000 0.00000 0.00000 3.13763 D98 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D99 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D100 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D101 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D102 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D103 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D104 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D105 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D106 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-6.877564D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190766 5.343902 7.724500 2 9 0 -0.329451 7.413393 1.480344 3 9 0 2.979692 10.161964 4.814410 4 8 0 2.742715 5.924902 5.047977 5 1 0 1.793282 5.749212 5.016850 6 7 0 5.123526 6.102789 1.592576 7 7 0 4.904806 8.157563 2.514433 8 7 0 4.748805 7.196862 3.450203 9 7 0 1.894990 7.712880 8.752998 10 7 0 -0.120241 9.175078 15.933935 11 6 0 5.127298 7.450657 1.422637 12 6 0 4.877251 5.981670 2.881373 13 6 0 4.435290 7.538676 4.812257 14 6 0 2.942118 7.316139 5.145047 15 6 0 2.031345 8.100123 4.136884 16 6 0 1.214604 7.398303 3.245243 17 6 0 0.449505 8.102250 2.327024 18 6 0 0.413386 9.500344 2.323223 19 6 0 1.258619 10.157744 3.183350 20 6 0 2.072197 9.492240 4.052197 21 6 0 2.592122 7.835284 6.479893 22 6 0 2.219600 7.112607 7.602422 23 6 0 1.741290 5.491678 9.351181 24 6 0 1.635964 6.830639 9.731970 25 6 0 1.261840 7.311126 11.071242 26 6 0 1.077477 6.430501 12.144857 27 6 0 0.721742 6.905796 13.396486 28 6 0 0.545357 8.281334 13.594105 29 6 0 0.730438 9.170812 12.527610 30 6 0 1.085689 8.685407 11.280075 31 6 0 0.178226 8.775241 14.884797 32 1 0 5.305149 7.926669 0.468049 33 1 0 4.782769 5.062425 3.441058 34 1 0 1.208768 6.315865 3.197530 35 1 0 -0.322787 10.007335 1.701608 36 1 0 2.609462 8.912072 6.611832 37 1 0 1.565894 4.610387 9.952667 38 1 0 1.217417 5.362492 12.014307 39 1 0 0.581435 6.219773 14.224715 40 1 0 0.593900 10.235469 12.683885 41 1 0 1.231398 9.364601 10.447540 42 1 0 4.695957 8.585618 4.955313 43 1 0 5.025394 6.916175 5.490394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044413 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793919 4.937794 4.250107 0.000000 5 H 2.766520 4.447737 4.573941 0.966053 0.000000 6 N 6.839407 5.609387 5.608310 4.199964 4.789697 7 N 6.513639 5.387074 3.607434 4.009770 4.663027 8 N 5.314757 5.451230 3.712499 2.862719 3.644886 9 N 2.599491 7.611131 4.763095 4.200320 4.221983 10 N 9.349518 14.562060 11.585654 11.715983 11.600899 11 C 7.264648 5.457181 4.844328 4.599702 5.189311 12 C 5.574928 5.578750 4.981187 3.041979 3.758346 13 C 4.282065 5.815505 3.000069 2.350455 3.197537 14 C 3.332841 4.913519 2.865214 1.408803 1.947182 15 C 4.526937 3.619690 2.368458 2.463275 2.521467 16 C 5.023664 2.345037 3.635333 2.784940 2.488567 17 C 6.306601 1.340956 4.102604 4.171720 3.818074 18 C 7.043357 2.370151 3.637263 5.062988 4.819826 19 C 6.683114 3.599119 2.371174 4.857606 4.804450 20 C 5.541532 4.087046 1.361266 3.763918 3.875385 21 C 2.813738 5.805951 2.887471 2.392200 2.670268 22 C 1.773148 6.638371 4.201111 2.865219 2.953942 23 C 1.694096 8.362478 6.627784 4.439381 4.342287 24 C 2.558931 8.502457 6.089806 4.897453 4.840101 25 C 3.991686 9.722550 7.087048 6.355653 6.275162 26 C 4.686114 10.801729 8.442612 7.307144 7.196180 27 C 6.063742 11.973182 9.452672 8.645466 8.526674 28 C 6.766694 12.176281 9.303000 9.133316 9.029854 29 C 6.312501 11.236279 8.095368 8.398220 8.321568 30 C 5.002896 9.982753 6.897267 7.014640 6.953410 31 C 8.191109 13.483016 10.544378 10.557654 10.447087 32 H 8.308198 5.747774 5.412499 5.616839 6.145415 33 H 5.014537 5.958711 5.580545 2.736398 3.448453 34 H 4.733126 2.553314 4.532434 2.435159 1.993158 35 H 8.021270 2.603371 4.540904 6.104240 5.796567 36 H 3.761007 6.100444 2.220367 3.374402 3.635079 37 H 2.427599 9.123016 7.695487 5.212374 5.070593 38 H 4.398887 10.842664 8.830576 7.153502 7.031755 39 H 6.753510 12.832515 10.480762 9.432423 9.299182 40 H 7.146531 11.590341 8.223506 9.028039 8.963729 41 H 4.949884 9.308816 5.951847 6.578061 6.548216 42 H 4.945008 6.221273 2.334585 3.301992 4.058880 43 H 3.936800 6.708360 3.895767 2.527643 3.468803 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017948 6.940924 6.044019 0.000000 10 N 15.575963 14.365565 13.544907 7.600331 0.000000 11 C 1.358544 1.319559 2.078147 8.015658 15.527011 12 C 1.317695 2.206788 1.347872 6.809328 14.336742 13 C 3.591906 2.425585 1.438860 4.691792 12.129402 14 C 4.341752 3.388254 2.480089 3.777723 11.368105 15 C 4.474866 3.300367 2.944826 4.634335 12.039737 16 C 4.437266 3.837727 3.545866 5.558530 12.881834 17 C 5.136509 4.459584 4.534892 6.598043 13.661025 18 C 5.853430 4.691745 5.037060 6.836094 13.625052 19 C 5.823292 4.212226 4.584695 6.115824 12.862516 20 C 5.181575 3.488517 3.577064 5.029419 12.086484 21 C 5.770217 4.601873 3.773312 2.380753 9.926272 22 C 6.750612 5.847212 4.862602 1.337732 8.896221 23 C 8.485808 7.990989 6.839177 2.305469 7.769516 24 C 8.884964 8.033610 7.020291 1.343067 6.858938 25 C 10.306203 9.338449 8.381660 2.436502 5.387973 26 C 11.306128 10.506010 9.469053 3.717193 4.829528 27 C 12.623503 11.725358 10.734547 4.856941 3.506740 28 C 13.028522 11.907109 11.033757 5.057763 2.591641 29 C 12.177313 10.895675 10.121416 4.210634 3.510944 30 C 10.808408 9.576051 8.771606 2.826109 4.832438 31 C 14.431948 13.256998 12.414967 6.455606 1.161741 32 H 2.150369 2.097922 3.120157 8.961879 16.437367 33 H 2.148338 3.233172 2.134727 6.601583 14.036574 34 H 4.236343 4.185590 3.656756 5.769383 13.120876 35 H 6.702215 5.604468 6.056186 7.739842 14.258079 36 H 6.277382 4.756739 4.185048 2.555998 9.717101 37 H 9.207341 8.891463 7.687835 3.342600 7.710708 38 H 11.154291 10.566781 9.443490 4.076711 5.629265 39 H 13.424427 12.632390 11.593610 5.821897 3.485341 40 H 12.673346 11.239188 10.571530 4.848521 3.492457 41 H 10.207765 8.825251 8.126129 2.457642 5.653616 42 H 4.201815 2.486914 2.048607 4.798906 12.003057 43 H 3.982990 3.226752 2.077899 4.591161 11.859501 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519506 0.000000 14 C 4.318500 3.263398 1.545909 0.000000 15 C 4.168197 3.763420 2.559356 1.568608 0.000000 16 C 4.316689 3.943886 3.584419 2.569107 1.398084 17 C 4.808767 4.940556 4.730802 3.843480 2.403708 18 C 5.218548 5.711277 5.120463 4.373548 2.804955 19 C 5.039356 5.534011 4.427651 3.841502 2.395859 20 C 4.518438 4.643625 3.158847 2.585827 1.395289 21 C 5.670175 4.648337 2.503248 1.474388 2.423696 22 C 6.838035 5.534476 3.588292 2.569465 3.608404 23 C 8.841067 7.206439 5.661243 4.739432 5.837552 24 C 9.034315 7.626097 5.704482 4.793914 5.750904 25 C 10.395038 9.050558 7.021215 6.159801 7.021394 26 C 11.506857 10.022567 8.140637 7.297847 8.235601 27 C 12.770233 11.344155 9.374431 8.554805 9.427709 28 C 13.031840 11.782037 9.633482 8.835307 9.574969 29 C 12.066969 10.973448 8.713006 7.926763 8.558214 30 C 10.725124 9.603350 7.373431 6.554372 7.229246 31 C 14.404082 13.189657 11.004897 10.228920 10.927373 32 H 1.081415 3.128938 4.447397 5.275507 4.920186 33 H 3.145850 1.080363 2.851797 3.372062 4.157176 34 H 4.448919 3.697216 3.809600 2.792467 2.177750 35 H 6.026429 6.681183 6.197557 5.455218 3.887153 36 H 5.950040 5.257989 2.908322 2.192971 2.668117 37 H 9.670168 7.927717 6.575114 5.685798 6.798399 38 H 11.481772 9.858410 8.182910 7.346977 8.379195 39 H 13.640863 12.131865 10.256026 9.445381 10.363508 40 H 12.454821 11.512217 9.164687 8.418473 8.926207 41 H 10.014494 9.054466 6.734637 5.936261 6.485615 42 H 3.735504 3.333862 1.088347 2.173367 2.829433 43 H 4.103986 2.775290 1.093435 2.149250 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398566 0.000000 19 C 2.760486 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542805 4.680641 4.979680 4.247263 2.984884 22 C 4.480697 5.651765 6.069072 5.452022 4.276503 23 C 6.418342 7.604116 8.199081 7.749019 6.647800 24 C 6.525137 7.606438 7.969413 7.355028 6.287626 25 C 7.826628 8.817432 9.057615 8.385827 7.394656 26 C 8.953132 9.978924 10.311616 9.707407 8.709470 27 C 10.175127 11.137262 11.377342 10.731801 9.789237 28 C 10.408006 11.268912 11.337380 10.602522 9.738868 29 C 9.462481 10.260248 10.214628 9.411068 8.586982 30 C 8.138291 8.994549 9.018941 8.231320 7.339373 31 C 11.766447 12.578719 12.584681 11.832262 11.020274 32 H 4.972377 5.202297 5.463284 5.359567 5.074358 33 H 4.269247 5.409139 6.327415 6.200671 5.229144 34 H 1.083506 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395075 36 H 3.946017 4.866293 4.853965 3.889854 2.678989 37 H 7.272237 8.461079 9.135007 8.757354 7.674919 38 H 9.002279 10.096505 10.568131 10.048977 9.010032 39 H 11.060681 12.046418 12.346493 11.742144 10.789419 40 H 9.875361 10.575256 10.388277 9.524078 8.788845 41 H 7.465902 8.255160 8.166523 7.307412 6.451640 42 H 4.056337 5.017360 5.109308 4.174533 2.919195 43 H 4.449188 5.687921 6.162752 5.478943 4.174434 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802724 2.431944 0.000000 24 C 3.535471 2.226008 1.396034 0.000000 25 C 4.808834 3.604085 2.549289 1.471220 0.000000 26 C 6.029874 4.733226 3.021036 2.508793 1.400763 27 C 7.225063 5.988115 4.404963 3.777583 2.421313 28 C 7.416214 6.330030 5.216784 4.267321 2.796335 29 C 6.467178 5.541777 4.964630 3.756594 2.421122 30 C 5.102333 4.157474 3.788186 2.477821 1.401175 31 C 8.795046 7.743678 6.621621 5.697202 4.226234 32 H 6.596297 7.815535 9.876251 10.024192 11.364636 33 H 4.660708 5.300003 6.660662 7.252898 8.699041 34 H 3.872494 4.589079 6.231395 6.568591 7.936542 35 H 6.003874 7.047183 9.119624 8.855214 9.877785 36 H 1.084980 2.090774 4.467310 3.874961 4.925998 37 H 4.849048 3.494580 1.081306 2.232294 2.938988 38 H 6.215647 4.850980 2.717236 2.745852 2.165299 39 H 8.163028 6.880081 5.062284 4.655100 3.405642 40 H 6.945740 6.181944 5.909904 4.625210 3.405663 41 H 4.464595 3.760680 4.057281 2.663959 2.146320 42 H 2.704342 3.912709 6.134019 5.938009 7.128961 43 H 2.782927 3.517347 5.264999 5.430149 6.742863 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450573 1.429901 2.453109 3.718277 32 H 12.508380 13.754792 13.966917 12.957966 11.630969 33 H 9.558082 10.908735 11.463045 10.764091 9.393859 34 H 8.949024 10.227605 10.601507 9.768824 8.423622 35 H 11.127260 12.144165 12.048412 10.909233 9.771301 36 H 6.254561 7.322579 7.308249 6.212416 4.915867 37 H 2.890859 4.223906 5.270429 5.303376 4.312586 38 H 1.085021 2.130234 3.386305 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873209 3.397792 2.148303 1.084273 42 H 8.332314 9.479957 9.588994 8.567816 7.283310 43 H 7.752664 9.001546 9.359729 8.547073 7.223010 31 32 33 34 35 31 C 0.000000 32 H 15.324753 0.000000 33 H 12.882003 4.161197 0.000000 34 H 11.987609 5.179295 3.795247 0.000000 35 H 13.250115 6.125724 7.317412 4.267364 0.000000 36 H 8.623896 6.781137 5.440299 4.512172 5.823056 37 H 6.602844 10.720902 7.276928 6.976250 10.038632 38 H 4.578918 12.514018 9.289908 8.868177 11.414840 39 H 2.669963 14.644892 11.630904 11.045433 13.114551 40 H 2.673773 13.294851 11.390209 10.282621 11.022829 41 H 4.598452 10.874435 8.956101 7.864982 8.906173 42 H 10.910569 4.576119 3.835804 4.516864 6.147817 43 H 10.733405 5.130625 2.773992 4.492686 7.246600 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612417 2.222040 0.000000 39 H 8.325705 4.670084 2.454650 0.000000 40 H 6.533276 6.328181 4.958126 4.301177 0.000000 41 H 4.100792 4.791590 4.297887 4.957766 2.483154 42 H 2.684044 7.111491 8.504010 10.413853 8.903915 43 H 3.328357 6.098908 7.712073 9.824568 9.077564 41 42 43 41 H 0.000000 42 H 6.540225 0.000000 43 H 6.705408 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179565 0.0584191 0.0553545 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3547853057 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.000045 -0.000027 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1781 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2886 2694. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000333 -0.000000086 -0.000000104 2 9 -0.000000544 -0.000000143 0.000000345 3 9 -0.000000472 0.000000149 0.000000023 4 8 -0.000000255 -0.000000016 -0.000000052 5 1 0.000000171 0.000000006 0.000000028 6 7 -0.000000451 0.000000293 -0.000000294 7 7 -0.000000593 0.000000290 -0.000000335 8 7 -0.000000334 0.000000292 -0.000000204 9 7 0.000000190 -0.000000043 -0.000000024 10 7 0.000000846 -0.000000317 0.000000316 11 6 -0.000000540 0.000000474 -0.000000342 12 6 -0.000000379 0.000000276 -0.000000420 13 6 -0.000000241 0.000000226 -0.000000319 14 6 -0.000000048 0.000000116 0.000000104 15 6 -0.000000530 0.000000255 -0.000000191 16 6 -0.000000348 -0.000000060 0.000000181 17 6 -0.000000637 -0.000000181 0.000000090 18 6 -0.000000757 -0.000000095 0.000000265 19 6 -0.000000615 -0.000000128 0.000000150 20 6 -0.000000539 -0.000000121 -0.000000062 21 6 -0.000000040 -0.000000054 -0.000000106 22 6 0.000000117 0.000000113 0.000000010 23 6 0.000000472 -0.000000060 0.000000105 24 6 0.000000395 -0.000000082 0.000000002 25 6 0.000000498 -0.000000163 0.000000132 26 6 0.000000708 -0.000000194 0.000000106 27 6 0.000000810 -0.000000217 0.000000200 28 6 0.000000663 -0.000000208 0.000000259 29 6 0.000000459 -0.000000194 0.000000153 30 6 0.000000379 -0.000000115 0.000000149 31 6 0.000000816 -0.000000326 0.000000135 32 1 -0.000000762 0.000000388 -0.000000338 33 1 -0.000000142 0.000000326 -0.000000318 34 1 -0.000000290 -0.000000025 0.000000100 35 1 -0.000000798 -0.000000205 0.000000307 36 1 -0.000000140 0.000000052 -0.000000053 37 1 0.000000647 -0.000000104 0.000000036 38 1 0.000000809 -0.000000139 0.000000092 39 1 0.000000973 -0.000000228 0.000000147 40 1 0.000000385 -0.000000241 0.000000200 41 1 0.000000211 -0.000000144 0.000000123 42 1 -0.000000351 0.000000263 -0.000000287 43 1 -0.000000077 0.000000369 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000973 RMS 0.000000346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000035 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 26 DE= -5.91D-12 DEPred=-6.88D-12 R= 8.60D-01 Trust test= 8.60D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00087 0.00330 0.00455 0.00510 0.01005 Eigenvalues --- 0.01257 0.01509 0.01546 0.01714 0.01796 Eigenvalues --- 0.01827 0.01877 0.01906 0.02030 0.02066 Eigenvalues --- 0.02074 0.02075 0.02137 0.02143 0.02179 Eigenvalues --- 0.02179 0.02188 0.02209 0.02215 0.02237 Eigenvalues --- 0.02293 0.02299 0.02387 0.02487 0.02510 Eigenvalues --- 0.02531 0.02792 0.03676 0.04748 0.04857 Eigenvalues --- 0.05559 0.06180 0.06413 0.07256 0.07425 Eigenvalues --- 0.07899 0.08219 0.09446 0.12754 0.12840 Eigenvalues --- 0.15522 0.15604 0.15831 0.15966 0.15983 Eigenvalues --- 0.16000 0.16002 0.16007 0.16026 0.16104 Eigenvalues --- 0.16338 0.16640 0.19188 0.20910 0.22033 Eigenvalues --- 0.22523 0.22942 0.23303 0.23593 0.23854 Eigenvalues --- 0.23916 0.24339 0.24420 0.24875 0.24992 Eigenvalues --- 0.25062 0.25091 0.25254 0.25876 0.26307 Eigenvalues --- 0.27395 0.28367 0.31971 0.33420 0.34247 Eigenvalues --- 0.34390 0.34674 0.34956 0.35227 0.35325 Eigenvalues --- 0.35369 0.35408 0.35461 0.35536 0.35711 Eigenvalues --- 0.35832 0.35910 0.36512 0.36739 0.39768 Eigenvalues --- 0.40224 0.40647 0.41212 0.41821 0.42458 Eigenvalues --- 0.43647 0.43957 0.44608 0.45527 0.45902 Eigenvalues --- 0.46332 0.46696 0.46754 0.47752 0.49042 Eigenvalues --- 0.49083 0.50853 0.51637 0.52419 0.52683 Eigenvalues --- 0.53802 0.54379 0.55354 0.56866 0.59098 Eigenvalues --- 0.60267 0.66434 1.26947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.23061773D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.69508452D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 0.00000 0.00000 0.00000 0.00000 3.35076 R2 3.20138 0.00000 0.00000 0.00000 0.00000 3.20138 R3 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R4 2.57242 0.00000 0.00000 0.00000 0.00000 2.57242 R5 1.82558 -0.00000 0.00000 0.00000 0.00000 1.82558 R6 2.66225 0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49008 -0.00000 0.00000 -0.00000 -0.00000 2.49008 R9 2.55144 0.00000 0.00000 -0.00000 -0.00000 2.55144 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.54711 0.00000 0.00000 0.00000 0.00000 2.54711 R12 2.71905 -0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.52795 -0.00000 0.00000 0.00000 0.00000 2.52795 R14 2.53803 0.00000 0.00000 -0.00000 -0.00000 2.53803 R15 2.19537 0.00000 0.00000 -0.00000 -0.00000 2.19537 R16 2.04358 -0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R18 2.92134 -0.00000 0.00000 0.00000 0.00000 2.92134 R19 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R20 2.06629 -0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.96424 0.00000 0.00000 0.00000 0.00000 2.96424 R22 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R23 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R24 2.63671 -0.00000 0.00000 -0.00000 -0.00000 2.63671 R25 2.62124 0.00000 0.00000 0.00000 0.00000 2.62124 R26 2.04753 -0.00000 0.00000 -0.00000 -0.00000 2.04753 R27 2.64291 0.00000 0.00000 -0.00000 -0.00000 2.64291 R28 2.59548 -0.00000 0.00000 -0.00000 -0.00000 2.59548 R29 2.05746 -0.00000 0.00000 -0.00000 -0.00000 2.05746 R30 2.57703 -0.00000 0.00000 -0.00000 -0.00000 2.57703 R31 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R32 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R33 2.63812 0.00000 0.00000 0.00000 0.00000 2.63812 R34 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R35 2.78020 0.00000 0.00000 -0.00000 -0.00000 2.78020 R36 2.64706 0.00000 0.00000 -0.00000 -0.00000 2.64706 R37 2.64784 0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.61782 0.00000 0.00000 0.00000 0.00000 2.61782 R39 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.64715 0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.64753 0.00000 0.00000 0.00000 0.00000 2.64753 R43 2.70212 -0.00000 0.00000 -0.00000 -0.00000 2.70212 R44 2.61723 -0.00000 0.00000 0.00000 0.00000 2.61723 R45 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R46 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 A1 1.55421 -0.00000 0.00000 -0.00000 -0.00000 1.55421 A2 1.89750 0.00000 0.00000 -0.00000 -0.00000 1.89750 A3 1.78653 0.00000 0.00000 0.00000 0.00000 1.78653 A4 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A5 1.91558 -0.00000 0.00000 0.00000 0.00000 1.91558 A6 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A7 2.25807 0.00000 0.00000 0.00000 0.00000 2.25807 A8 1.95948 -0.00000 0.00000 -0.00000 -0.00000 1.95948 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.15028 0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A12 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A13 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A14 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.96064 -0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.91160 0.00000 0.00000 0.00000 0.00000 1.91160 A18 1.91933 0.00000 0.00000 -0.00000 -0.00000 1.91933 A19 1.88158 -0.00000 0.00000 0.00000 0.00000 1.88158 A20 1.91439 -0.00000 0.00000 -0.00000 -0.00000 1.91439 A21 1.83800 0.00000 0.00000 0.00000 0.00000 1.83800 A22 1.94668 0.00000 0.00000 0.00000 0.00000 1.94668 A23 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A24 1.92892 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A25 1.95357 0.00000 0.00000 -0.00000 -0.00000 1.95357 A26 1.84219 0.00000 0.00000 0.00000 0.00000 1.84219 A27 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A28 2.11843 -0.00000 0.00000 -0.00000 -0.00000 2.11843 A29 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A30 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A31 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A32 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 A33 2.06880 0.00000 0.00000 -0.00000 -0.00000 2.06880 A34 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A35 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A36 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 A37 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A38 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A39 2.13241 0.00000 0.00000 0.00000 0.00000 2.13241 A40 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 A41 2.11107 0.00000 0.00000 0.00000 0.00000 2.11107 A42 2.10378 -0.00000 0.00000 -0.00000 -0.00000 2.10378 A43 2.23121 -0.00000 0.00000 -0.00000 -0.00000 2.23121 A44 2.04401 -0.00000 0.00000 0.00000 0.00000 2.04401 A45 2.00785 0.00000 0.00000 0.00000 0.00000 2.00785 A46 1.96540 0.00000 0.00000 0.00000 0.00000 1.96540 A47 2.18980 -0.00000 0.00000 -0.00000 -0.00000 2.18980 A48 2.12684 0.00000 0.00000 -0.00000 -0.00000 2.12684 A49 1.94506 -0.00000 0.00000 -0.00000 -0.00000 1.94506 A50 2.10141 -0.00000 0.00000 0.00000 0.00000 2.10141 A51 2.23666 0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 2.00056 0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A54 2.19042 -0.00000 0.00000 -0.00000 -0.00000 2.19042 A55 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A56 2.08055 -0.00000 0.00000 0.00000 0.00000 2.08055 A57 2.07811 -0.00000 0.00000 0.00000 0.00000 2.07811 A58 2.10668 -0.00000 0.00000 -0.00000 -0.00000 2.10668 A59 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A60 2.07094 -0.00000 0.00000 0.00000 0.00000 2.07094 A61 2.09060 0.00000 0.00000 -0.00000 -0.00000 2.09060 A62 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10153 A63 2.09105 0.00000 0.00000 -0.00000 -0.00000 2.09105 A64 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A65 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A66 2.09641 0.00000 0.00000 -0.00000 -0.00000 2.09641 A67 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A68 2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10627 0.00000 0.00000 -0.00000 -0.00000 2.10627 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A73 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D2 3.08639 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D4 3.12943 0.00000 0.00000 -0.00001 -0.00001 3.12942 D5 -2.88582 0.00000 0.00000 -0.00000 -0.00000 -2.88582 D6 -0.79290 -0.00000 0.00000 -0.00000 -0.00000 -0.79290 D7 1.26886 0.00000 0.00000 0.00000 0.00000 1.26886 D8 0.00295 -0.00000 0.00000 0.00000 0.00000 0.00295 D9 3.13751 0.00000 0.00000 0.00000 0.00000 3.13751 D10 -0.00589 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D11 3.13453 0.00000 0.00000 0.00000 0.00000 3.13453 D12 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D13 -3.10350 -0.00000 0.00000 -0.00000 -0.00000 -3.10350 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13355 0.00000 0.00000 0.00000 0.00000 -3.13355 D16 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D17 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D18 3.10104 0.00000 0.00000 0.00000 0.00000 3.10104 D19 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D20 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 D21 -0.32920 0.00000 0.00000 0.00001 0.00001 -0.32920 D22 -2.40822 0.00000 0.00000 0.00001 0.00001 -2.40821 D23 -1.30473 0.00000 0.00000 0.00000 0.00000 -1.30472 D24 2.86465 0.00000 0.00000 0.00001 0.00001 2.86466 D25 0.78563 0.00000 0.00000 0.00001 0.00001 0.78564 D26 0.01000 0.00000 0.00000 0.00000 0.00000 0.01000 D27 -3.08264 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01228 -0.00000 0.00000 -0.00000 -0.00000 -0.01228 D29 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D30 1.14398 0.00000 0.00000 0.00000 0.00000 1.14398 D31 -0.96065 0.00000 0.00000 0.00000 0.00000 -0.96065 D32 -3.00860 0.00000 0.00000 -0.00000 -0.00000 -3.00860 D33 -3.05028 0.00000 0.00000 0.00000 0.00000 -3.05028 D34 1.12827 -0.00000 0.00000 0.00000 0.00000 1.12827 D35 -0.91967 -0.00000 0.00000 -0.00000 -0.00000 -0.91968 D36 -0.96376 0.00000 0.00000 0.00000 0.00000 -0.96376 D37 -3.06839 -0.00000 0.00000 0.00000 0.00000 -3.06839 D38 1.16685 -0.00000 0.00000 -0.00000 -0.00000 1.16685 D39 -0.05642 -0.00000 0.00000 -0.00000 -0.00000 -0.05642 D40 -3.13172 0.00000 0.00000 -0.00000 -0.00000 -3.13172 D41 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 D42 -1.09328 0.00000 0.00000 -0.00000 -0.00000 -1.09328 D43 -2.18576 0.00000 0.00000 -0.00000 -0.00000 -2.18576 D44 1.02213 0.00000 0.00000 -0.00000 -0.00000 1.02213 D45 0.09827 0.00000 0.00000 0.00000 0.00000 0.09828 D46 -3.02620 0.00000 0.00000 0.00000 0.00000 -3.02620 D47 -1.96280 0.00000 0.00000 0.00001 0.00001 -1.96280 D48 1.19590 -0.00000 0.00000 0.00000 0.00000 1.19591 D49 2.22107 0.00000 0.00000 0.00001 0.00001 2.22108 D50 -0.90340 0.00000 0.00000 0.00000 0.00000 -0.90340 D51 -3.10213 0.00000 0.00000 0.00000 0.00000 -3.10213 D52 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D53 -0.02502 0.00000 0.00000 -0.00000 -0.00000 -0.02502 D54 3.03976 -0.00000 0.00000 -0.00000 -0.00000 3.03976 D55 0.06414 -0.00000 0.00000 -0.00000 -0.00000 0.06413 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01197 -0.00000 0.00000 -0.00000 -0.00000 -3.01197 D58 0.08241 -0.00000 0.00000 -0.00000 -0.00000 0.08241 D59 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D60 -0.06776 -0.00000 0.00000 0.00000 0.00000 -0.06776 D61 0.07526 0.00000 0.00000 0.00000 0.00000 0.07526 D62 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D63 -3.10994 0.00000 0.00000 -0.00000 -0.00000 -3.10994 D64 0.10789 -0.00000 0.00000 -0.00000 -0.00000 0.10789 D65 0.10167 0.00000 0.00000 -0.00000 -0.00000 0.10167 D66 -2.96368 -0.00000 0.00000 -0.00000 -0.00000 -2.96368 D67 -0.04347 -0.00000 0.00000 0.00000 0.00000 -0.04347 D68 3.01821 0.00000 0.00000 0.00000 0.00000 3.01821 D69 3.04514 0.00000 0.00000 0.00000 0.00000 3.04514 D70 -0.04804 0.00000 0.00000 0.00000 0.00000 -0.04804 D71 0.08354 0.00000 0.00000 -0.00000 -0.00000 0.08354 D72 -3.11354 0.00000 0.00000 -0.00000 -0.00000 -3.11354 D73 -3.07487 0.00000 0.00000 0.00000 0.00000 -3.07487 D74 0.01124 0.00000 0.00000 -0.00000 -0.00000 0.01123 D75 0.00900 -0.00000 0.00000 0.00000 0.00000 0.00900 D76 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D77 -3.12208 -0.00000 0.00000 0.00001 0.00001 -3.12207 D78 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D79 -3.06000 0.00000 0.00000 0.00005 0.00005 -3.05995 D80 0.08096 0.00000 0.00000 0.00005 0.00005 0.08101 D81 0.09443 0.00000 0.00000 0.00005 0.00005 0.09449 D82 -3.04779 0.00000 0.00000 0.00005 0.00005 -3.04774 D83 -3.13859 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01062 0.00000 0.00000 0.00001 0.00001 0.01063 D85 0.00363 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13034 0.00000 0.00000 0.00001 0.00001 -3.13033 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D89 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D90 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D91 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D92 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D93 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D94 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D95 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D96 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D97 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13762 D98 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D99 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D100 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D101 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D102 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D103 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D104 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D105 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D106 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-6.453023D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190749 5.343902 7.724497 2 9 0 -0.329441 7.413417 1.480329 3 9 0 2.979704 10.161963 4.814414 4 8 0 2.742697 5.924902 5.047975 5 1 0 1.793263 5.749219 5.016846 6 7 0 5.123517 6.102778 1.592579 7 7 0 4.904816 8.157552 2.514441 8 7 0 4.748801 7.196850 3.450208 9 7 0 1.894986 7.712881 8.752999 10 7 0 -0.120236 9.175073 15.933940 11 6 0 5.127306 7.450647 1.422644 12 6 0 4.877235 5.981658 2.881375 13 6 0 4.435284 7.538664 4.812261 14 6 0 2.942110 7.316138 5.145047 15 6 0 2.031346 8.100129 4.136880 16 6 0 1.214605 7.398316 3.245234 17 6 0 0.449515 8.102268 2.327013 18 6 0 0.413407 9.500362 2.323212 19 6 0 1.258640 10.157756 3.183344 20 6 0 2.072209 9.492246 4.052194 21 6 0 2.592116 7.835283 6.479893 22 6 0 2.219591 7.112607 7.602421 23 6 0 1.741279 5.491678 9.351181 24 6 0 1.635961 6.830639 9.731970 25 6 0 1.261840 7.311126 11.071244 26 6 0 1.077537 6.430506 12.144872 27 6 0 0.721803 6.905799 13.396502 28 6 0 0.545360 8.281331 13.594109 29 6 0 0.730383 9.170806 12.527600 30 6 0 1.085633 8.685402 11.280064 31 6 0 0.178230 8.775238 14.884801 32 1 0 5.305167 7.926659 0.468058 33 1 0 4.782739 5.062413 3.441057 34 1 0 1.208762 6.315877 3.197521 35 1 0 -0.322757 10.007360 1.701592 36 1 0 2.609460 8.912071 6.611833 37 1 0 1.565877 4.610388 9.952666 38 1 0 1.217527 5.362501 12.014333 39 1 0 0.581543 6.219780 14.224743 40 1 0 0.593801 10.235458 12.683865 41 1 0 1.231298 9.364592 10.447519 42 1 0 4.695958 8.585604 4.955319 43 1 0 5.025383 6.916159 5.490399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044423 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793918 4.937794 4.250108 0.000000 5 H 2.766524 4.447739 4.573940 0.966053 0.000000 6 N 6.839404 5.609378 5.608310 4.199965 4.789697 7 N 6.513638 5.387075 3.607437 4.009773 4.663032 8 N 5.314753 5.451226 3.712500 2.862720 3.644887 9 N 2.599491 7.611142 4.763094 4.200319 4.221984 10 N 9.349517 14.562077 11.585657 11.715982 11.600900 11 C 7.264647 5.457179 4.844330 4.599705 5.189315 12 C 5.574924 5.578740 4.981186 3.041978 3.758344 13 C 4.282060 5.815503 3.000070 2.350456 3.197538 14 C 3.332840 4.913519 2.865215 1.408803 1.947182 15 C 4.526941 3.619690 2.368459 2.463276 2.521468 16 C 5.023671 2.345037 3.635333 2.784940 2.488568 17 C 6.306609 1.340956 4.102604 4.171720 3.818075 18 C 7.043365 2.370151 3.637263 5.062988 4.819828 19 C 6.683120 3.599119 2.371174 4.857605 4.804451 20 C 5.541536 4.087046 1.361266 3.763918 3.875386 21 C 2.813737 5.805954 2.887470 2.392200 2.670268 22 C 1.773148 6.638378 4.201111 2.865218 2.953943 23 C 1.694096 8.362492 6.627784 4.439380 4.342291 24 C 2.558931 8.502471 6.089805 4.897452 4.840104 25 C 3.991686 9.722566 7.087048 6.355653 6.275165 26 C 4.686114 10.801768 8.442608 7.307143 7.196191 27 C 6.063742 11.973219 9.452670 8.645465 8.526684 28 C 6.766693 12.176297 9.303002 9.133315 9.029855 29 C 6.312500 11.236273 8.095374 8.398219 8.321562 30 C 5.002895 9.982745 6.897272 7.014638 6.953403 31 C 8.191108 13.483033 10.544381 10.557653 10.447088 32 H 8.308198 5.747775 5.412502 5.616843 6.145420 33 H 5.014530 5.958696 5.580543 2.736393 3.448447 34 H 4.733133 2.553314 4.532434 2.435159 1.993159 35 H 8.021281 2.603371 4.540904 6.104241 5.796569 36 H 3.761007 6.100446 2.220366 3.374401 3.635078 37 H 2.427600 9.123031 7.695487 5.212373 5.070597 38 H 4.398886 10.842722 8.830569 7.153501 7.031774 39 H 6.753510 12.832566 10.480757 9.432423 9.299197 40 H 7.146530 11.590320 8.223515 9.028037 8.963717 41 H 4.949883 9.308785 5.951856 6.578059 6.548201 42 H 4.945003 6.221271 2.334586 3.301992 4.058880 43 H 3.936792 6.708358 3.895768 2.527644 3.468804 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017946 6.940923 6.044017 0.000000 10 N 15.575961 14.365565 13.544905 7.600332 0.000000 11 C 1.358544 1.319559 2.078146 8.015657 15.527010 12 C 1.317695 2.206788 1.347872 6.809325 14.336738 13 C 3.591906 2.425584 1.438860 4.691789 12.129400 14 C 4.341752 3.388256 2.480089 3.777723 11.368105 15 C 4.474863 3.300369 2.944824 4.634340 12.039744 16 C 4.437260 3.837728 3.545863 5.558537 12.881844 17 C 5.136501 4.459585 4.534888 6.598053 13.661039 18 C 5.853421 4.691745 5.037055 6.836104 13.625069 19 C 5.823285 4.212226 4.584692 6.115832 12.862530 20 C 5.181571 3.488518 3.577062 5.029424 12.086492 21 C 5.770217 4.601874 3.773311 2.380753 9.926273 22 C 6.750611 5.847212 4.862600 1.337732 8.896222 23 C 8.485805 7.990986 6.839173 2.305470 7.769514 24 C 8.884960 8.033607 7.020287 1.343067 6.858937 25 C 10.306199 9.338447 8.381655 2.436502 5.387972 26 C 11.306116 10.505996 9.469036 3.717192 4.829528 27 C 12.623491 11.725346 10.734533 4.856940 3.506740 28 C 13.028520 11.907108 11.033754 5.057763 2.591641 29 C 12.177319 10.895684 10.121424 4.210636 3.510944 30 C 10.808414 9.576060 8.771615 2.826112 4.832438 31 C 14.431946 13.256997 12.414965 6.455606 1.161741 32 H 2.150369 2.097922 3.120157 8.961879 16.437367 33 H 2.148338 3.233173 2.134727 6.601578 14.036569 34 H 4.236338 4.185592 3.656753 5.769389 13.120884 35 H 6.702204 5.604466 6.056180 7.739855 14.258101 36 H 6.277381 4.756740 4.185049 2.555998 9.717103 37 H 9.207338 8.891461 7.687831 3.342600 7.710705 38 H 11.154270 10.566757 9.443462 4.076707 5.629265 39 H 13.424410 12.632372 11.593589 5.821895 3.485341 40 H 12.673358 11.239205 10.571546 4.848524 3.492456 41 H 10.207779 8.825271 8.126149 2.457647 5.653617 42 H 4.201815 2.486913 2.048606 4.798902 12.003054 43 H 3.982991 3.226751 2.077899 4.591156 11.859495 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519506 0.000000 14 C 4.318502 3.263396 1.545909 0.000000 15 C 4.168197 3.763415 2.559356 1.568608 0.000000 16 C 4.316689 3.943877 3.584417 2.569107 1.398084 17 C 4.808765 4.940547 4.730800 3.843481 2.403708 18 C 5.218544 5.711268 5.120461 4.373548 2.804955 19 C 5.039353 5.534004 4.427650 3.841502 2.395858 20 C 4.518437 4.643621 3.158846 2.585827 1.395289 21 C 5.670176 4.648336 2.503247 1.474388 2.423698 22 C 6.838035 5.534473 3.588289 2.569464 3.608408 23 C 8.841065 7.206434 5.661237 4.739432 5.837558 24 C 9.034312 7.626092 5.704476 4.793913 5.750910 25 C 10.395036 9.050553 7.021210 6.159801 7.021401 26 C 11.506845 10.022552 8.140618 7.297844 8.235614 27 C 12.770223 11.344142 9.374415 8.554803 9.427721 28 C 13.031838 11.782033 9.633478 8.835307 9.574976 29 C 12.066976 10.973454 8.713015 7.926766 8.558214 30 C 10.725132 9.603356 7.373442 6.554375 7.229246 31 C 14.404081 13.189654 11.004894 10.228921 10.927379 32 H 1.081415 3.128938 4.447397 5.275509 4.920188 33 H 3.145850 1.080363 2.851797 3.372058 4.157169 34 H 4.448919 3.697207 3.809598 2.792467 2.177750 35 H 6.026423 6.681173 6.197554 5.455219 3.887153 36 H 5.950041 5.257988 2.908322 2.192971 2.668119 37 H 9.670166 7.927712 6.575109 5.685798 6.798405 38 H 11.481751 9.858385 8.182878 7.346971 8.379211 39 H 13.640847 12.131845 10.256002 9.445378 10.363523 40 H 12.454836 11.512230 9.164706 8.418478 8.926204 41 H 10.014511 9.054481 6.734662 5.936266 6.485608 42 H 3.735503 3.333863 1.088347 2.173367 2.829431 43 H 4.103985 2.775292 1.093435 2.149251 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398565 0.000000 19 C 2.760485 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542808 4.680644 4.979684 4.247266 2.984886 22 C 4.480703 5.651772 6.069079 5.452027 4.276507 23 C 6.418351 7.604129 8.199094 7.749028 6.647805 24 C 6.525147 7.606450 7.969426 7.355038 6.287632 25 C 7.826638 8.817446 9.057630 8.385838 7.394663 26 C 8.953156 9.978956 10.311649 9.707429 8.709481 27 C 10.175149 11.137292 11.377373 10.731823 9.789249 28 C 10.408016 11.268926 11.337396 10.602536 9.738876 29 C 9.462478 10.260245 10.214627 9.411070 8.586985 30 C 8.138287 8.994544 9.018938 8.231320 7.339375 31 C 11.766457 12.578733 12.584699 11.832276 11.020283 32 H 4.972379 5.202298 5.463282 5.359566 5.074358 33 H 4.269235 5.409126 6.327404 6.200662 5.229138 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395076 36 H 3.946018 4.866295 4.853968 3.889856 2.678990 37 H 7.272246 8.461091 9.135020 8.757363 7.674925 38 H 9.002313 10.096551 10.568175 10.049006 9.010046 39 H 11.060711 12.046459 12.346535 11.742172 10.789433 40 H 9.875349 10.575240 10.388264 9.524072 8.788845 41 H 7.465884 8.255136 8.166501 7.307400 6.451636 42 H 4.056336 5.017358 5.109306 4.174531 2.919193 43 H 4.449187 5.687920 6.162751 5.478942 4.174433 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802723 2.431944 0.000000 24 C 3.535470 2.226007 1.396034 0.000000 25 C 4.808834 3.604085 2.549288 1.471220 0.000000 26 C 6.029871 4.733224 3.021037 2.508793 1.400763 27 C 7.225061 5.988114 4.404963 3.777582 2.421313 28 C 7.416214 6.330030 5.216783 4.267321 2.796335 29 C 6.467181 5.541778 4.964628 3.756593 2.421122 30 C 5.102336 4.157475 3.788184 2.477821 1.401175 31 C 8.795047 7.743678 6.621619 5.697202 4.226234 32 H 6.596298 7.815536 9.876249 10.024191 11.364635 33 H 4.660705 5.299998 6.660655 7.252892 8.699035 34 H 3.872496 4.589084 6.231405 6.568600 7.936551 35 H 6.003878 7.047192 9.119640 8.855230 9.877804 36 H 1.084980 2.090774 4.467310 3.874961 4.925998 37 H 4.849048 3.494580 1.081306 2.232294 2.938986 38 H 6.215640 4.850976 2.717238 2.745851 2.165299 39 H 8.163024 6.880079 5.062285 4.655100 3.405642 40 H 6.945745 6.181947 5.909902 4.625210 3.405663 41 H 4.464602 3.760684 4.057278 2.663959 2.146320 42 H 2.704341 3.912706 6.134012 5.938003 7.128955 43 H 2.782926 3.517342 5.264990 5.430140 6.742854 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450572 1.429901 2.453109 3.718277 32 H 12.508370 13.754783 13.966916 12.957974 11.630977 33 H 9.558065 10.908720 11.463040 10.764096 9.393864 34 H 8.949047 10.227627 10.601516 9.768819 8.423616 35 H 11.127300 12.144205 12.048434 10.909233 9.771298 36 H 6.254557 7.322576 7.308250 6.212421 4.915873 37 H 2.890861 4.223906 5.270425 5.303371 4.312582 38 H 1.085021 2.130235 3.386306 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873569 40 H 3.873264 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873210 3.397792 2.148303 1.084273 42 H 8.332292 9.479938 9.588990 8.567828 7.283324 43 H 7.752635 9.001521 9.359723 8.547084 7.223023 31 32 33 34 35 31 C 0.000000 32 H 15.324753 0.000000 33 H 12.881998 4.161197 0.000000 34 H 11.987617 5.179297 3.795233 0.000000 35 H 13.250137 6.125720 7.317399 4.267364 0.000000 36 H 8.623898 6.781138 5.440297 4.512173 5.823059 37 H 6.602840 10.720901 7.276921 6.976260 10.038648 38 H 4.578918 12.513999 9.289880 8.868212 11.414895 39 H 2.669963 14.644877 11.630883 11.045463 13.114604 40 H 2.673773 13.294866 11.390220 10.282607 11.022814 41 H 4.598453 10.874452 8.956115 7.864962 8.906148 42 H 10.910566 4.576118 3.835805 4.516862 6.147815 43 H 10.733399 5.130624 2.773996 4.492685 7.246598 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612408 2.222048 0.000000 39 H 8.325700 4.670086 2.454651 0.000000 40 H 6.533285 6.328175 4.958126 4.301177 0.000000 41 H 4.100804 4.791584 4.297887 4.957766 2.483154 42 H 2.684044 7.111485 8.503973 10.413825 8.903939 43 H 3.328357 6.098900 7.712025 9.824531 9.077589 41 42 43 41 H 0.000000 42 H 6.540256 0.000000 43 H 6.705441 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179569 0.0584191 0.0553544 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3546731957 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1911 42. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2498 2422. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000320 -0.000000063 -0.000000049 2 9 -0.000000563 -0.000000172 0.000000318 3 9 -0.000000423 0.000000129 -0.000000010 4 8 -0.000000258 -0.000000051 -0.000000102 5 1 0.000000160 -0.000000004 0.000000048 6 7 -0.000000532 0.000000306 -0.000000322 7 7 -0.000000523 0.000000313 -0.000000346 8 7 -0.000000434 0.000000261 -0.000000219 9 7 0.000000226 -0.000000064 -0.000000129 10 7 0.000000849 -0.000000320 0.000000305 11 6 -0.000000534 0.000000436 -0.000000350 12 6 -0.000000215 0.000000286 -0.000000427 13 6 -0.000000297 0.000000230 -0.000000278 14 6 0.000000003 0.000000234 0.000000047 15 6 -0.000000378 0.000000078 0.000000014 16 6 -0.000000375 -0.000000076 0.000000106 17 6 -0.000000653 -0.000000204 0.000000082 18 6 -0.000000720 -0.000000098 0.000000223 19 6 -0.000000630 0.000000024 0.000000123 20 6 -0.000000621 -0.000000063 0.000000034 21 6 -0.000000111 0.000000006 -0.000000120 22 6 0.000000086 0.000000123 0.000000070 23 6 0.000000499 -0.000000046 0.000000039 24 6 0.000000396 -0.000000150 0.000000105 25 6 0.000000472 -0.000000157 0.000000117 26 6 0.000000719 -0.000000208 0.000000096 27 6 0.000000770 -0.000000223 0.000000195 28 6 0.000000667 -0.000000219 0.000000242 29 6 0.000000496 -0.000000176 0.000000173 30 6 0.000000384 -0.000000114 0.000000148 31 6 0.000000814 -0.000000317 0.000000158 32 1 -0.000000774 0.000000381 -0.000000335 33 1 -0.000000140 0.000000342 -0.000000314 34 1 -0.000000300 -0.000000041 0.000000112 35 1 -0.000000832 -0.000000211 0.000000322 36 1 -0.000000147 0.000000036 -0.000000058 37 1 0.000000645 -0.000000083 0.000000027 38 1 0.000000785 -0.000000131 0.000000089 39 1 0.000000960 -0.000000232 0.000000139 40 1 0.000000397 -0.000000238 0.000000200 41 1 0.000000231 -0.000000138 0.000000132 42 1 -0.000000329 0.000000257 -0.000000293 43 1 -0.000000090 0.000000355 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000960 RMS 0.000000344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000031 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 27 DE= 2.27D-12 DEPred=-6.45D-12 R=-3.52D-01 Trust test=-3.52D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00088 0.00336 0.00447 0.00486 0.00941 Eigenvalues --- 0.01230 0.01504 0.01545 0.01715 0.01796 Eigenvalues --- 0.01828 0.01878 0.01918 0.02030 0.02067 Eigenvalues --- 0.02073 0.02075 0.02137 0.02143 0.02178 Eigenvalues --- 0.02182 0.02188 0.02209 0.02216 0.02228 Eigenvalues --- 0.02297 0.02300 0.02387 0.02489 0.02505 Eigenvalues --- 0.02530 0.03015 0.03711 0.04791 0.04862 Eigenvalues --- 0.05564 0.06152 0.06419 0.07373 0.07407 Eigenvalues --- 0.07888 0.08218 0.09457 0.12779 0.12874 Eigenvalues --- 0.15560 0.15655 0.15819 0.15967 0.15985 Eigenvalues --- 0.16000 0.16004 0.16007 0.16026 0.16117 Eigenvalues --- 0.16313 0.16673 0.19172 0.20826 0.22037 Eigenvalues --- 0.22570 0.22930 0.23274 0.23594 0.23870 Eigenvalues --- 0.23936 0.24374 0.24493 0.24833 0.24937 Eigenvalues --- 0.25057 0.25104 0.25229 0.25875 0.26372 Eigenvalues --- 0.27319 0.28375 0.31985 0.33462 0.34160 Eigenvalues --- 0.34341 0.34701 0.34955 0.35222 0.35324 Eigenvalues --- 0.35370 0.35410 0.35458 0.35537 0.35696 Eigenvalues --- 0.35845 0.35921 0.36314 0.36671 0.39918 Eigenvalues --- 0.40229 0.40720 0.41217 0.41830 0.42463 Eigenvalues --- 0.43621 0.43969 0.44690 0.45521 0.45791 Eigenvalues --- 0.46292 0.46695 0.46821 0.47623 0.49038 Eigenvalues --- 0.49345 0.50950 0.51714 0.52422 0.52622 Eigenvalues --- 0.53878 0.54411 0.55469 0.56914 0.59596 Eigenvalues --- 0.60315 0.66401 1.26971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.10121282D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.83891201D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 0.00000 0.00000 -0.00000 -0.00000 3.35076 R2 3.20138 0.00000 0.00000 0.00000 0.00000 3.20138 R3 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R4 2.57242 0.00000 0.00000 0.00000 0.00000 2.57242 R5 1.82558 -0.00000 0.00000 -0.00000 -0.00000 1.82558 R6 2.66225 0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49008 -0.00000 0.00000 -0.00000 -0.00000 2.49008 R9 2.55144 0.00000 0.00000 -0.00000 -0.00000 2.55144 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.54711 0.00000 0.00000 0.00000 0.00000 2.54711 R12 2.71905 0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.52795 -0.00000 0.00000 -0.00000 -0.00000 2.52795 R14 2.53803 0.00000 0.00000 0.00000 0.00000 2.53803 R15 2.19537 0.00000 0.00000 0.00000 0.00000 2.19537 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R18 2.92134 -0.00000 0.00000 -0.00000 -0.00000 2.92134 R19 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.96424 0.00000 0.00000 0.00000 0.00000 2.96424 R22 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R23 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R24 2.63671 -0.00000 0.00000 -0.00000 -0.00000 2.63671 R25 2.62124 0.00000 0.00000 0.00000 0.00000 2.62124 R26 2.04753 -0.00000 0.00000 0.00000 0.00000 2.04753 R27 2.64291 0.00000 0.00000 0.00000 0.00000 2.64291 R28 2.59548 0.00000 0.00000 0.00000 0.00000 2.59548 R29 2.05746 -0.00000 0.00000 -0.00000 -0.00000 2.05746 R30 2.57703 0.00000 0.00000 0.00000 0.00000 2.57703 R31 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R32 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R33 2.63812 -0.00000 0.00000 0.00000 0.00000 2.63812 R34 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R35 2.78020 0.00000 0.00000 0.00000 0.00000 2.78020 R36 2.64706 0.00000 0.00000 0.00000 0.00000 2.64706 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.61782 0.00000 0.00000 -0.00000 -0.00000 2.61782 R39 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.64753 0.00000 0.00000 -0.00000 -0.00000 2.64753 R43 2.70212 -0.00000 0.00000 -0.00000 -0.00000 2.70212 R44 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R45 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 A1 1.55421 -0.00000 0.00000 0.00000 0.00000 1.55421 A2 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A3 1.78653 0.00000 0.00000 0.00000 0.00000 1.78653 A4 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A5 1.91558 -0.00000 0.00000 -0.00000 -0.00000 1.91558 A6 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A7 2.25807 0.00000 0.00000 0.00000 0.00000 2.25807 A8 1.95948 0.00000 0.00000 0.00000 0.00000 1.95948 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.15028 0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A12 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A13 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A14 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.96064 0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.91160 0.00000 0.00000 0.00000 0.00000 1.91160 A18 1.91933 -0.00000 0.00000 -0.00000 -0.00000 1.91933 A19 1.88158 -0.00000 0.00000 0.00000 0.00000 1.88158 A20 1.91439 -0.00000 0.00000 -0.00000 -0.00000 1.91439 A21 1.83800 -0.00000 0.00000 0.00000 0.00000 1.83800 A22 1.94668 0.00000 0.00000 -0.00000 -0.00000 1.94668 A23 1.95681 -0.00000 0.00000 0.00000 0.00000 1.95681 A24 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A25 1.95357 0.00000 0.00000 0.00000 0.00000 1.95357 A26 1.84219 -0.00000 0.00000 -0.00000 -0.00000 1.84219 A27 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.11843 -0.00000 0.00000 0.00000 0.00000 2.11843 A29 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A30 2.08248 0.00000 0.00000 -0.00000 -0.00000 2.08248 A31 2.13261 -0.00000 0.00000 0.00000 0.00000 2.13261 A32 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 A33 2.06880 0.00000 0.00000 -0.00000 -0.00000 2.06880 A34 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A35 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A36 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 A37 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07661 A38 2.15408 -0.00000 0.00000 -0.00000 -0.00000 2.15408 A39 2.13241 -0.00000 0.00000 -0.00000 -0.00000 2.13241 A40 2.06735 -0.00000 0.00000 0.00000 0.00000 2.06735 A41 2.11107 0.00000 0.00000 -0.00000 -0.00000 2.11107 A42 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A43 2.23121 -0.00000 0.00000 0.00000 0.00000 2.23121 A44 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 A45 2.00785 0.00000 0.00000 0.00000 0.00000 2.00785 A46 1.96540 0.00000 0.00000 -0.00000 -0.00000 1.96540 A47 2.18980 -0.00000 0.00000 0.00000 0.00000 2.18980 A48 2.12684 0.00000 0.00000 -0.00000 -0.00000 2.12684 A49 1.94506 0.00000 0.00000 0.00000 0.00000 1.94506 A50 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23666 A52 2.00057 -0.00000 0.00000 -0.00000 -0.00000 2.00057 A53 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A54 2.19042 0.00000 0.00000 0.00000 0.00000 2.19042 A55 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A56 2.08055 -0.00000 0.00000 -0.00000 -0.00000 2.08055 A57 2.07811 -0.00000 0.00000 -0.00000 -0.00000 2.07811 A58 2.10668 -0.00000 0.00000 0.00000 0.00000 2.10668 A59 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A60 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 A61 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A62 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A63 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A64 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A65 2.09307 -0.00000 0.00000 0.00000 0.00000 2.09307 A66 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A67 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A68 2.09076 0.00000 0.00000 0.00000 0.00000 2.09077 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10627 0.00000 0.00000 0.00000 0.00000 2.10627 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10198 0.00000 0.00000 -0.00000 -0.00000 2.10198 A73 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08639 D3 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D4 3.12942 -0.00000 0.00000 0.00001 0.00001 3.12943 D5 -2.88582 0.00000 0.00000 0.00000 0.00000 -2.88581 D6 -0.79290 0.00000 0.00000 0.00000 0.00000 -0.79289 D7 1.26886 -0.00000 0.00000 0.00000 0.00000 1.26886 D8 0.00295 -0.00000 0.00000 0.00000 0.00000 0.00295 D9 3.13751 -0.00000 0.00000 0.00000 0.00000 3.13751 D10 -0.00590 0.00000 0.00000 -0.00000 -0.00000 -0.00590 D11 3.13453 0.00000 0.00000 0.00000 0.00000 3.13453 D12 -0.00483 0.00000 0.00000 -0.00000 -0.00000 -0.00483 D13 -3.10350 -0.00000 0.00000 -0.00000 -0.00000 -3.10350 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00115 D15 -3.13355 -0.00000 0.00000 0.00000 0.00000 -3.13355 D16 0.00713 -0.00000 0.00000 0.00000 0.00000 0.00713 D17 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D18 3.10104 -0.00000 0.00000 0.00000 0.00000 3.10104 D19 -0.03945 0.00000 0.00000 -0.00000 -0.00000 -0.03945 D20 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 D21 -0.32920 0.00000 0.00000 0.00000 0.00000 -0.32919 D22 -2.40821 0.00000 0.00000 0.00000 0.00000 -2.40821 D23 -1.30472 0.00000 0.00000 0.00000 0.00000 -1.30472 D24 2.86466 0.00000 0.00000 0.00000 0.00000 2.86466 D25 0.78564 0.00000 0.00000 0.00000 0.00000 0.78564 D26 0.01000 -0.00000 0.00000 -0.00000 -0.00000 0.01000 D27 -3.08264 -0.00000 0.00000 -0.00000 -0.00000 -3.08264 D28 -0.01228 0.00000 0.00000 0.00000 0.00000 -0.01228 D29 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D30 1.14398 0.00000 0.00000 0.00000 0.00000 1.14398 D31 -0.96065 0.00000 0.00000 0.00000 0.00000 -0.96065 D32 -3.00860 0.00000 0.00000 0.00000 0.00000 -3.00859 D33 -3.05028 0.00000 0.00000 0.00000 0.00000 -3.05028 D34 1.12827 -0.00000 0.00000 0.00000 0.00000 1.12827 D35 -0.91968 0.00000 0.00000 0.00000 0.00000 -0.91967 D36 -0.96376 -0.00000 0.00000 0.00000 0.00000 -0.96376 D37 -3.06839 -0.00000 0.00000 0.00000 0.00000 -3.06839 D38 1.16685 -0.00000 0.00000 0.00000 0.00000 1.16685 D39 -0.05642 -0.00000 0.00000 0.00000 0.00000 -0.05642 D40 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D41 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 D42 -1.09328 -0.00000 0.00000 0.00000 0.00000 -1.09328 D43 -2.18576 0.00000 0.00000 0.00000 0.00000 -2.18576 D44 1.02213 0.00000 0.00000 -0.00000 -0.00000 1.02212 D45 0.09828 -0.00000 0.00000 -0.00001 -0.00001 0.09827 D46 -3.02620 -0.00000 0.00000 -0.00000 -0.00000 -3.02620 D47 -1.96280 -0.00000 0.00000 -0.00001 -0.00001 -1.96281 D48 1.19591 -0.00000 0.00000 -0.00000 -0.00000 1.19590 D49 2.22108 -0.00000 0.00000 -0.00001 -0.00001 2.22107 D50 -0.90340 -0.00000 0.00000 -0.00000 -0.00000 -0.90340 D51 -3.10213 0.00000 0.00000 -0.00000 -0.00000 -3.10213 D52 -0.03734 0.00000 0.00000 -0.00000 -0.00000 -0.03735 D53 -0.02502 0.00000 0.00000 0.00000 0.00000 -0.02502 D54 3.03976 0.00000 0.00000 -0.00000 -0.00000 3.03976 D55 0.06413 0.00000 0.00000 0.00000 0.00000 0.06413 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01197 0.00000 0.00000 0.00000 0.00000 -3.01197 D58 0.08241 -0.00000 0.00000 -0.00000 -0.00000 0.08240 D59 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D60 -0.06776 0.00000 0.00000 0.00000 0.00000 -0.06776 D61 0.07526 -0.00000 0.00000 0.00000 0.00000 0.07526 D62 -3.13550 -0.00000 0.00000 0.00000 0.00000 -3.13550 D63 -3.10994 -0.00000 0.00000 -0.00000 -0.00000 -3.10994 D64 0.10789 -0.00000 0.00000 -0.00000 -0.00000 0.10789 D65 0.10167 0.00000 0.00000 -0.00000 -0.00000 0.10167 D66 -2.96368 0.00000 0.00000 -0.00000 -0.00000 -2.96368 D67 -0.04347 -0.00000 0.00000 -0.00000 -0.00000 -0.04347 D68 3.01821 -0.00000 0.00000 -0.00000 -0.00000 3.01821 D69 3.04514 -0.00000 0.00000 -0.00000 -0.00000 3.04514 D70 -0.04804 0.00000 0.00000 0.00000 0.00000 -0.04804 D71 0.08354 -0.00000 0.00000 0.00000 0.00000 0.08354 D72 -3.11354 0.00000 0.00000 0.00000 0.00000 -3.11354 D73 -3.07487 -0.00000 0.00000 -0.00000 -0.00000 -3.07487 D74 0.01123 -0.00000 0.00000 0.00000 0.00000 0.01124 D75 0.00900 0.00000 0.00000 -0.00000 -0.00000 0.00900 D76 3.13834 -0.00000 0.00000 0.00000 0.00000 3.13835 D77 -3.12207 0.00000 0.00000 -0.00001 -0.00001 -3.12208 D78 0.00727 -0.00000 0.00000 -0.00000 -0.00000 0.00727 D79 -3.05995 -0.00000 0.00000 -0.00006 -0.00006 -3.06001 D80 0.08101 -0.00000 0.00000 -0.00006 -0.00006 0.08095 D81 0.09449 -0.00000 0.00000 -0.00007 -0.00007 0.09442 D82 -3.04774 -0.00000 0.00000 -0.00007 -0.00007 -3.04781 D83 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D84 0.01063 -0.00000 0.00000 -0.00001 -0.00001 0.01062 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00363 D86 -3.13033 -0.00000 0.00000 -0.00001 -0.00001 -3.13034 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D89 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00331 D90 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D91 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D92 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D93 3.13277 -0.00000 0.00000 0.00001 0.00001 3.13277 D94 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00613 D95 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00129 D96 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D97 3.13762 0.00000 0.00000 0.00000 0.00000 3.13763 D98 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D99 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D100 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D101 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D102 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D103 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D104 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D105 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D106 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 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=-9.020538D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190767 5.343901 7.724502 2 9 0 -0.329447 7.413382 1.480340 3 9 0 2.979684 10.161965 4.814410 4 8 0 2.742716 5.924900 5.047979 5 1 0 1.793283 5.749209 5.016850 6 7 0 5.123522 6.102799 1.592573 7 7 0 4.904810 8.157570 2.514437 8 7 0 4.748804 7.196867 3.450204 9 7 0 1.894989 7.712880 8.752999 10 7 0 -0.120237 9.175079 15.933937 11 6 0 5.127302 7.450667 1.422639 12 6 0 4.877243 5.981676 2.881369 13 6 0 4.435288 7.538679 4.812258 14 6 0 2.942117 7.316139 5.145048 15 6 0 2.031343 8.100120 4.136883 16 6 0 1.214605 7.398298 3.245241 17 6 0 0.449506 8.102242 2.327020 18 6 0 0.413386 9.500335 2.323217 19 6 0 1.258616 10.157738 3.183345 20 6 0 2.072193 9.492237 4.052195 21 6 0 2.592121 7.835283 6.479894 22 6 0 2.219600 7.112606 7.602423 23 6 0 1.741291 5.491677 9.351184 24 6 0 1.635965 6.830638 9.731971 25 6 0 1.261840 7.311125 11.071244 26 6 0 1.077464 6.430501 12.144855 27 6 0 0.721730 6.905796 13.396484 28 6 0 0.545359 8.281335 13.594107 29 6 0 0.730453 9.170814 12.527615 30 6 0 1.085704 8.685409 11.280080 31 6 0 0.178229 8.775243 14.884799 32 1 0 5.305157 7.926682 0.468053 33 1 0 4.782756 5.062430 3.441050 34 1 0 1.208773 6.315859 3.197529 35 1 0 -0.322784 10.007325 1.701598 36 1 0 2.609459 8.912072 6.611833 37 1 0 1.565897 4.610386 9.952670 38 1 0 1.217392 5.362490 12.014304 39 1 0 0.581412 6.219772 14.224712 40 1 0 0.593927 10.235472 12.683892 41 1 0 1.231423 9.364603 10.447547 42 1 0 4.695952 8.585621 4.955314 43 1 0 5.025395 6.916179 5.490394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044415 0.000000 3 F 5.683728 5.442524 0.000000 4 O 2.793918 4.937794 4.250108 0.000000 5 H 2.766523 4.447735 4.573941 0.966053 0.000000 6 N 6.839410 5.609376 5.608307 4.199966 4.789696 7 N 6.513643 5.387079 3.607435 4.009776 4.663032 8 N 5.314759 5.451226 3.712499 2.862721 3.644886 9 N 2.599491 7.611135 4.763094 4.200319 4.221985 10 N 9.349519 14.562067 11.585652 11.715982 11.600903 11 C 7.264653 5.457181 4.844328 4.599707 5.189315 12 C 5.574930 5.578735 4.981184 3.041978 3.758341 13 C 4.282066 5.815503 3.000070 2.350456 3.197538 14 C 3.332841 4.913519 2.865215 1.408803 1.947182 15 C 4.526938 3.619690 2.368459 2.463276 2.521467 16 C 5.023665 2.345037 3.635333 2.784940 2.488565 17 C 6.306603 1.340956 4.102605 4.171720 3.818073 18 C 7.043359 2.370151 3.637263 5.062988 4.819826 19 C 6.683116 3.599119 2.371174 4.857606 4.804450 20 C 5.541533 4.087046 1.361266 3.763918 3.875385 21 C 2.813738 5.805953 2.887471 2.392200 2.670270 22 C 1.773148 6.638373 4.201111 2.865219 2.953944 23 C 1.694096 8.362480 6.627784 4.439381 4.342289 24 C 2.558931 8.502461 6.089805 4.897452 4.840104 25 C 3.991686 9.722555 7.087047 6.355653 6.275166 26 C 4.686114 10.801728 8.442611 7.307143 7.196181 27 C 6.063743 11.973183 9.452671 8.645466 8.526676 28 C 6.766694 12.176287 9.302998 9.133316 9.029857 29 C 6.312502 11.236291 8.095365 8.398220 8.321573 30 C 5.002897 9.982765 6.897264 7.014640 6.953415 31 C 8.191109 13.483023 10.544376 10.557654 10.447091 32 H 8.308203 5.747779 5.412499 5.616846 6.145421 33 H 5.014538 5.958689 5.580541 2.736391 3.448442 34 H 4.733128 2.553314 4.532434 2.435159 1.993156 35 H 8.021274 2.603371 4.540904 6.104241 5.796567 36 H 3.761008 6.100447 2.220366 3.374401 3.635081 37 H 2.427599 9.123019 7.695487 5.212373 5.070596 38 H 4.398887 10.842659 8.830577 7.153502 7.031754 39 H 6.753510 12.832512 10.480761 9.432423 9.299182 40 H 7.146532 11.590357 8.223502 9.028039 8.963735 41 H 4.949885 9.308833 5.951843 6.578061 6.548224 42 H 4.945008 6.221271 2.334586 3.301992 4.058879 43 H 3.936802 6.708358 3.895768 2.527644 3.468805 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017948 6.940925 6.044019 0.000000 10 N 15.575964 14.365563 13.544906 7.600331 0.000000 11 C 1.358544 1.319559 2.078147 8.015659 15.527010 12 C 1.317695 2.206788 1.347872 6.809328 14.336742 13 C 3.591906 2.425584 1.438860 4.691791 12.129401 14 C 4.341751 3.388258 2.480089 3.777723 11.368104 15 C 4.474860 3.300370 2.944823 4.634337 12.039739 16 C 4.437258 3.837731 3.545862 5.558533 12.881839 17 C 5.136498 4.459588 4.534887 6.598047 13.661031 18 C 5.853416 4.691746 5.037054 6.836099 13.625060 19 C 5.823281 4.212226 4.584690 6.115828 12.862521 20 C 5.181568 3.488518 3.577061 5.029421 12.086486 21 C 5.770217 4.601875 3.773311 2.380753 9.926272 22 C 6.750613 5.847214 4.862602 1.337732 8.896222 23 C 8.485811 7.990992 6.839179 2.305470 7.769516 24 C 8.884965 8.033611 7.020291 1.343067 6.858938 25 C 10.306204 9.338450 8.381660 2.436502 5.387973 26 C 11.306133 10.506013 9.469056 3.717194 4.829528 27 C 12.623506 11.725360 10.734549 4.856941 3.506740 28 C 13.028523 11.907108 11.033757 5.057763 2.591641 29 C 12.177311 10.895671 10.121413 4.210634 3.510944 30 C 10.808406 9.576047 8.771603 2.826109 4.832438 31 C 14.431949 13.256996 12.414966 6.455606 1.161741 32 H 2.150369 2.097922 3.120157 8.961880 16.437366 33 H 2.148338 3.233172 2.134727 6.601582 14.036575 34 H 4.236336 4.185596 3.656753 5.769386 13.120880 35 H 6.702199 5.604467 6.056179 7.739849 14.258091 36 H 6.277380 4.756738 4.185047 2.555997 9.717101 37 H 9.207345 8.891466 7.687837 3.342600 7.710709 38 H 11.154299 10.566788 9.443496 4.076712 5.629264 39 H 13.424432 12.632394 11.593614 5.821898 3.485341 40 H 12.673341 11.239182 10.571524 4.848521 3.492457 41 H 10.207760 8.825245 8.126122 2.457641 5.653616 42 H 4.201815 2.486912 2.048606 4.798904 12.003054 43 H 3.982992 3.226750 2.077899 4.591161 11.859500 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519506 0.000000 14 C 4.318502 3.263395 1.545909 0.000000 15 C 4.168197 3.763411 2.559355 1.568609 0.000000 16 C 4.316690 3.943873 3.584417 2.569107 1.398084 17 C 4.808766 4.940542 4.730800 3.843481 2.403708 18 C 5.218543 5.711263 5.120461 4.373549 2.804955 19 C 5.039351 5.534000 4.427649 3.841503 2.395858 20 C 4.518436 4.643617 3.158846 2.585827 1.395289 21 C 5.670176 4.648335 2.503248 1.474388 2.423698 22 C 6.838037 5.534476 3.588291 2.569465 3.608406 23 C 8.841071 7.206441 5.661244 4.739432 5.837554 24 C 9.034316 7.626098 5.704482 4.793913 5.750906 25 C 10.395039 9.050559 7.021215 6.159801 7.021397 26 C 11.506861 10.022571 8.140640 7.297848 8.235602 27 C 12.770236 11.344159 9.374433 8.554806 9.427710 28 C 13.031840 11.782037 9.633481 8.835307 9.574971 29 C 12.066966 10.973446 8.713002 7.926762 8.558217 30 C 10.725122 9.603347 7.373427 6.554371 7.229250 31 C 14.404082 13.189658 11.004895 10.228920 10.927375 32 H 1.081415 3.128938 4.447397 5.275511 4.920189 33 H 3.145850 1.080363 2.851798 3.372056 4.157164 34 H 4.448921 3.697203 3.809598 2.792467 2.177750 35 H 6.026422 6.681167 6.197554 5.455219 3.887153 36 H 5.950039 5.257986 2.908320 2.192971 2.668119 37 H 9.670172 7.927720 6.575115 5.685798 6.798401 38 H 11.481779 9.858418 8.182916 7.346978 8.379194 39 H 13.640868 12.131870 10.256030 9.445382 10.363508 40 H 12.454816 11.512212 9.164681 8.418472 8.926212 41 H 10.014489 9.054460 6.734630 5.936259 6.485621 42 H 3.735502 3.333863 1.088347 2.173367 2.829431 43 H 4.103985 2.775294 1.093435 2.149251 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398565 0.000000 19 C 2.760486 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542807 4.680643 4.979684 4.247266 2.984886 22 C 4.480700 5.651768 6.069076 5.452025 4.276505 23 C 6.418344 7.604119 8.199085 7.749022 6.647801 24 C 6.525140 7.606442 7.969418 7.355032 6.287628 25 C 7.826631 8.817437 9.057621 8.385831 7.394658 26 C 8.953132 9.978924 10.311618 9.707409 8.709470 27 C 10.175128 11.137263 11.377345 10.731803 9.789238 28 C 10.408010 11.268917 11.337387 10.602527 9.738870 29 C 9.462488 10.260258 10.214639 9.411076 8.586985 30 C 8.138299 8.994560 9.018953 8.231328 7.339377 31 C 11.766451 12.578725 12.584689 11.832267 11.020276 32 H 4.972382 5.202301 5.463282 5.359564 5.074357 33 H 4.269229 5.409119 6.327397 6.200657 5.229134 34 H 1.083506 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395076 36 H 3.946019 4.866296 4.853970 3.889858 2.678991 37 H 7.272239 8.461082 9.135012 8.757357 7.674921 38 H 9.002277 10.096502 10.568129 10.048977 9.010032 39 H 11.060680 12.046416 12.346494 11.742145 10.789419 40 H 9.875370 10.575269 10.388292 9.524088 8.788849 41 H 7.465913 8.255174 8.166538 7.307423 6.451644 42 H 4.056336 5.017358 5.109306 4.174531 2.919193 43 H 4.449187 5.687920 6.162751 5.478942 4.174433 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802724 2.431944 0.000000 24 C 3.535471 2.226008 1.396034 0.000000 25 C 4.808834 3.604085 2.549289 1.471220 0.000000 26 C 6.029875 4.733226 3.021036 2.508793 1.400763 27 C 7.225063 5.988116 4.404963 3.777583 2.421313 28 C 7.416214 6.330030 5.216785 4.267322 2.796335 29 C 6.467177 5.541777 4.964631 3.756594 2.421122 30 C 5.102332 4.157474 3.788187 2.477822 1.401175 31 C 8.795046 7.743678 6.621621 5.697202 4.226234 32 H 6.596299 7.815538 9.876255 10.024194 11.364637 33 H 4.660704 5.300001 6.660663 7.252899 8.699042 34 H 3.872496 4.589082 6.231398 6.568594 7.936546 35 H 6.003878 7.047188 9.119630 8.855221 9.877793 36 H 1.084980 2.090774 4.467310 3.874961 4.925998 37 H 4.849048 3.494580 1.081306 2.232294 2.938988 38 H 6.215648 4.850981 2.717235 2.745853 2.165299 39 H 8.163028 6.880081 5.062284 4.655100 3.405642 40 H 6.945738 6.181944 5.909905 4.625210 3.405663 41 H 4.464593 3.760680 4.057281 2.663959 2.146320 42 H 2.704340 3.912708 6.134018 5.938008 7.128959 43 H 2.782927 3.517348 5.265001 5.430150 6.742863 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450572 1.429900 2.453109 3.718277 32 H 12.508384 13.754794 13.966917 12.957964 11.630967 33 H 9.558087 10.908739 11.463046 10.764090 9.393857 34 H 8.949024 10.227606 10.601511 9.768831 8.423630 35 H 11.127264 12.144170 12.048423 10.909249 9.771316 36 H 6.254562 7.322579 7.308248 6.212414 4.915866 37 H 2.890858 4.223906 5.270429 5.303377 4.312588 38 H 1.085021 2.130234 3.386305 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873209 3.397792 2.148303 1.084273 42 H 8.332317 9.479959 9.588991 8.567810 7.283303 43 H 7.752670 9.001550 9.359729 8.547068 7.223004 31 32 33 34 35 31 C 0.000000 32 H 15.324752 0.000000 33 H 12.882004 4.161197 0.000000 34 H 11.987613 5.179301 3.795226 0.000000 35 H 13.250126 6.125719 7.317392 4.267364 0.000000 36 H 8.623895 6.781137 5.440296 4.512174 5.823061 37 H 6.602844 10.720907 7.276930 6.976253 10.038638 38 H 4.578918 12.514025 9.289915 8.868174 11.414839 39 H 2.669963 14.644896 11.630910 11.045432 13.114554 40 H 2.673773 13.294846 11.390205 10.282630 11.022849 41 H 4.598452 10.874431 8.956096 7.864993 8.906194 42 H 10.910566 4.576117 3.835806 4.516863 6.147815 43 H 10.733404 5.130623 2.773999 4.492685 7.246598 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612418 2.222037 0.000000 39 H 8.325706 4.670083 2.454650 0.000000 40 H 6.533274 6.328182 4.958126 4.301177 0.000000 41 H 4.100790 4.791592 4.297887 4.957766 2.483154 42 H 2.684041 7.111490 8.504016 10.413857 8.903906 43 H 3.328356 6.098910 7.712084 9.824574 9.077556 41 42 43 41 H 0.000000 42 H 6.540214 0.000000 43 H 6.705398 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179568 0.0584190 0.0553545 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3547556635 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.000057 -0.000034 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2984 854. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2384 1830. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000301 -0.000000054 -0.000000039 2 9 -0.000000554 -0.000000167 0.000000286 3 9 -0.000000542 0.000000049 -0.000000041 4 8 -0.000000190 -0.000000058 -0.000000110 5 1 0.000000141 0.000000023 0.000000064 6 7 -0.000000569 0.000000263 -0.000000331 7 7 -0.000000451 0.000000355 -0.000000382 8 7 -0.000000485 0.000000190 -0.000000293 9 7 0.000000223 -0.000000104 -0.000000132 10 7 0.000000846 -0.000000313 0.000000312 11 6 -0.000000586 0.000000512 -0.000000277 12 6 -0.000000120 0.000000309 -0.000000371 13 6 -0.000000347 0.000000170 -0.000000231 14 6 -0.000000096 0.000000346 0.000000055 15 6 -0.000000385 0.000000006 0.000000095 16 6 -0.000000428 0.000000036 0.000000025 17 6 -0.000000594 -0.000000244 0.000000134 18 6 -0.000000737 -0.000000151 0.000000245 19 6 -0.000000593 0.000000010 0.000000218 20 6 -0.000000454 -0.000000000 -0.000000052 21 6 -0.000000098 -0.000000127 -0.000000199 22 6 0.000000127 0.000000189 0.000000117 23 6 0.000000512 0.000000005 -0.000000061 24 6 0.000000338 -0.000000104 0.000000195 25 6 0.000000503 -0.000000099 0.000000092 26 6 0.000000742 -0.000000182 0.000000004 27 6 0.000000787 -0.000000107 0.000000272 28 6 0.000000692 -0.000000269 0.000000170 29 6 0.000000430 -0.000000192 0.000000234 30 6 0.000000399 -0.000000251 0.000000097 31 6 0.000000802 -0.000000315 0.000000191 32 1 -0.000000764 0.000000386 -0.000000363 33 1 -0.000000158 0.000000323 -0.000000277 34 1 -0.000000313 -0.000000034 0.000000146 35 1 -0.000000866 -0.000000197 0.000000303 36 1 -0.000000154 0.000000063 -0.000000052 37 1 0.000000646 -0.000000127 0.000000044 38 1 0.000000816 -0.000000153 0.000000088 39 1 0.000000975 -0.000000227 0.000000155 40 1 0.000000381 -0.000000249 0.000000204 41 1 0.000000210 -0.000000135 0.000000106 42 1 -0.000000298 0.000000288 -0.000000313 43 1 -0.000000088 0.000000337 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000975 RMS 0.000000347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000043 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 28 DE= 0.00D+00 DEPred=-9.02D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00089 0.00350 0.00445 0.00482 0.00930 Eigenvalues --- 0.01240 0.01503 0.01545 0.01699 0.01796 Eigenvalues --- 0.01830 0.01887 0.01938 0.02031 0.02063 Eigenvalues --- 0.02073 0.02075 0.02138 0.02143 0.02178 Eigenvalues --- 0.02181 0.02194 0.02209 0.02215 0.02244 Eigenvalues --- 0.02296 0.02301 0.02389 0.02488 0.02505 Eigenvalues --- 0.02531 0.03097 0.03834 0.04794 0.04875 Eigenvalues --- 0.05553 0.06153 0.06434 0.07297 0.07369 Eigenvalues --- 0.07894 0.08215 0.09462 0.12739 0.12859 Eigenvalues --- 0.15580 0.15694 0.15785 0.15966 0.15987 Eigenvalues --- 0.16000 0.16005 0.16006 0.16008 0.16135 Eigenvalues --- 0.16326 0.16633 0.19200 0.20853 0.22037 Eigenvalues --- 0.22622 0.22930 0.23267 0.23591 0.23849 Eigenvalues --- 0.23879 0.24384 0.24446 0.24776 0.24915 Eigenvalues --- 0.25058 0.25112 0.25256 0.25875 0.26349 Eigenvalues --- 0.27204 0.28356 0.32002 0.33508 0.34126 Eigenvalues --- 0.34322 0.34721 0.34953 0.35220 0.35325 Eigenvalues --- 0.35370 0.35396 0.35456 0.35535 0.35684 Eigenvalues --- 0.35853 0.35934 0.36211 0.36675 0.39950 Eigenvalues --- 0.40012 0.40751 0.41130 0.41826 0.42464 Eigenvalues --- 0.43494 0.43783 0.44717 0.45492 0.45648 Eigenvalues --- 0.46337 0.46685 0.46833 0.47451 0.49002 Eigenvalues --- 0.49573 0.51108 0.51774 0.52293 0.52439 Eigenvalues --- 0.53940 0.54425 0.55349 0.56918 0.58306 Eigenvalues --- 0.60350 0.66351 1.26915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.11203823D-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: 0.45544 0.54456 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 0.00000 0.00000 0.00000 0.00000 3.35076 R2 3.20138 -0.00000 -0.00000 0.00000 -0.00000 3.20138 R3 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R4 2.57242 -0.00000 -0.00000 0.00000 0.00000 2.57242 R5 1.82558 -0.00000 0.00000 -0.00000 -0.00000 1.82558 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49008 -0.00000 0.00000 -0.00000 -0.00000 2.49008 R9 2.55144 0.00000 0.00000 0.00000 0.00000 2.55144 R10 2.49361 -0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.54711 -0.00000 -0.00000 0.00000 -0.00000 2.54711 R12 2.71905 0.00000 -0.00000 0.00000 -0.00000 2.71905 R13 2.52795 -0.00000 0.00000 -0.00000 -0.00000 2.52795 R14 2.53803 0.00000 -0.00000 0.00000 0.00000 2.53803 R15 2.19537 0.00000 -0.00000 0.00000 0.00000 2.19537 R16 2.04358 0.00000 0.00000 -0.00000 0.00000 2.04358 R17 2.04159 0.00000 0.00000 -0.00000 0.00000 2.04159 R18 2.92134 -0.00000 0.00000 -0.00000 -0.00000 2.92134 R19 2.05668 0.00000 0.00000 -0.00000 0.00000 2.05668 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.96424 -0.00000 -0.00000 0.00000 -0.00000 2.96424 R22 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R23 2.64200 0.00000 -0.00000 0.00000 0.00000 2.64200 R24 2.63671 -0.00000 0.00000 -0.00000 0.00000 2.63671 R25 2.62124 -0.00000 -0.00000 -0.00000 -0.00000 2.62124 R26 2.04753 -0.00000 -0.00000 -0.00000 -0.00000 2.04753 R27 2.64291 0.00000 -0.00000 0.00000 0.00000 2.64291 R28 2.59548 0.00000 -0.00000 0.00000 0.00000 2.59548 R29 2.05746 0.00000 0.00000 0.00000 0.00000 2.05746 R30 2.57703 -0.00000 -0.00000 -0.00000 -0.00000 2.57703 R31 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R32 2.05032 0.00000 0.00000 -0.00000 0.00000 2.05032 R33 2.63812 -0.00000 -0.00000 -0.00000 -0.00000 2.63812 R34 2.04337 0.00000 0.00000 -0.00000 0.00000 2.04337 R35 2.78020 -0.00000 -0.00000 0.00000 -0.00000 2.78020 R36 2.64706 -0.00000 -0.00000 -0.00000 -0.00000 2.64706 R37 2.64784 -0.00000 -0.00000 0.00000 -0.00000 2.64784 R38 2.61782 0.00000 0.00000 0.00000 0.00000 2.61782 R39 2.05039 0.00000 0.00000 -0.00000 0.00000 2.05039 R40 2.64715 -0.00000 -0.00000 -0.00000 -0.00000 2.64715 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.64753 -0.00000 0.00000 0.00000 0.00000 2.64753 R43 2.70212 -0.00000 0.00000 -0.00000 0.00000 2.70212 R44 2.61723 0.00000 0.00000 -0.00000 0.00000 2.61723 R45 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R46 2.04898 0.00000 0.00000 -0.00000 0.00000 2.04898 A1 1.55421 -0.00000 -0.00000 -0.00000 -0.00000 1.55421 A2 1.89750 -0.00000 -0.00000 0.00000 -0.00000 1.89750 A3 1.78653 0.00000 -0.00000 0.00000 -0.00000 1.78653 A4 1.78416 -0.00000 -0.00000 0.00000 -0.00000 1.78416 A5 1.91558 0.00000 0.00000 -0.00000 0.00000 1.91558 A6 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A7 2.25807 0.00000 -0.00000 0.00000 0.00000 2.25807 A8 1.95948 0.00000 -0.00000 0.00000 -0.00000 1.95948 A9 2.01256 -0.00000 0.00000 -0.00000 0.00000 2.01256 A10 2.15028 -0.00000 -0.00000 0.00000 -0.00000 2.15028 A11 2.12032 0.00000 0.00000 -0.00000 0.00000 2.12032 A12 1.92592 -0.00000 -0.00000 0.00000 0.00000 1.92592 A13 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A14 2.14141 -0.00000 -0.00000 -0.00000 -0.00000 2.14141 A15 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.91160 -0.00000 -0.00000 0.00000 -0.00000 1.91160 A18 1.91933 0.00000 0.00000 0.00000 0.00000 1.91933 A19 1.88158 -0.00000 -0.00000 -0.00000 -0.00000 1.88158 A20 1.91439 -0.00000 0.00000 -0.00000 -0.00000 1.91439 A21 1.83800 -0.00000 -0.00000 -0.00000 -0.00000 1.83800 A22 1.94668 0.00000 0.00000 0.00000 0.00000 1.94668 A23 1.95681 -0.00000 -0.00000 0.00000 -0.00000 1.95681 A24 1.92891 -0.00000 0.00000 0.00000 0.00000 1.92891 A25 1.95357 0.00000 -0.00000 0.00000 0.00000 1.95357 A26 1.84219 -0.00000 0.00000 -0.00000 -0.00000 1.84219 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09232 A28 2.11843 -0.00000 -0.00000 -0.00000 -0.00000 2.11843 A29 2.07059 0.00000 -0.00000 -0.00000 -0.00000 2.07059 A30 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A31 2.13261 -0.00000 -0.00000 -0.00000 -0.00000 2.13261 A32 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 A33 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 A34 2.09072 0.00000 -0.00000 0.00000 0.00000 2.09072 A35 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A36 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 A37 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07661 A38 2.15408 0.00000 0.00000 -0.00000 0.00000 2.15408 A39 2.13241 -0.00000 0.00000 -0.00000 -0.00000 2.13241 A40 2.06735 -0.00000 -0.00000 -0.00000 -0.00000 2.06735 A41 2.11107 0.00000 0.00000 -0.00000 0.00000 2.11107 A42 2.10378 0.00000 -0.00000 0.00000 0.00000 2.10378 A43 2.23121 -0.00000 -0.00000 0.00000 0.00000 2.23121 A44 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 A45 2.00785 0.00000 -0.00000 0.00000 0.00000 2.00785 A46 1.96540 0.00000 0.00000 0.00000 0.00000 1.96540 A47 2.18980 -0.00000 -0.00000 -0.00000 -0.00000 2.18980 A48 2.12684 0.00000 0.00000 0.00000 0.00000 2.12684 A49 1.94506 0.00000 -0.00000 0.00000 0.00000 1.94506 A50 2.10141 -0.00000 0.00000 -0.00000 0.00000 2.10141 A51 2.23666 -0.00000 -0.00000 -0.00000 -0.00000 2.23666 A52 2.00057 -0.00000 0.00000 -0.00000 0.00000 2.00057 A53 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A54 2.19042 0.00000 -0.00000 0.00000 -0.00000 2.19042 A55 2.12452 0.00000 -0.00000 0.00000 -0.00000 2.12452 A56 2.08055 -0.00000 0.00000 -0.00000 0.00000 2.08055 A57 2.07811 -0.00000 0.00000 -0.00000 0.00000 2.07811 A58 2.10668 -0.00000 -0.00000 -0.00000 -0.00000 2.10668 A59 2.10554 0.00000 -0.00000 0.00000 -0.00000 2.10554 A60 2.07094 0.00000 0.00000 -0.00000 0.00000 2.07094 A61 2.09060 0.00000 -0.00000 0.00000 -0.00000 2.09060 A62 2.10153 0.00000 0.00000 -0.00000 0.00000 2.10153 A63 2.09105 -0.00000 -0.00000 0.00000 0.00000 2.09105 A64 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A65 2.09307 -0.00000 -0.00000 -0.00000 -0.00000 2.09307 A66 2.09641 0.00000 -0.00000 0.00000 -0.00000 2.09641 A67 2.09100 0.00000 -0.00000 -0.00000 -0.00000 2.09100 A68 2.09077 -0.00000 -0.00000 0.00000 -0.00000 2.09077 A69 2.10142 0.00000 0.00000 -0.00000 0.00000 2.10142 A70 2.10627 0.00000 -0.00000 0.00000 -0.00000 2.10627 A71 2.07493 -0.00000 0.00000 -0.00000 0.00000 2.07493 A72 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A73 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 A74 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D1 -0.00416 -0.00000 -0.00000 -0.00000 -0.00000 -0.00416 D2 3.08639 -0.00000 -0.00000 -0.00000 -0.00000 3.08638 D3 -0.00258 0.00000 -0.00000 0.00000 0.00000 -0.00258 D4 3.12943 0.00000 -0.00000 0.00000 -0.00000 3.12942 D5 -2.88581 -0.00000 -0.00000 -0.00000 -0.00000 -2.88582 D6 -0.79289 -0.00000 -0.00000 -0.00000 -0.00000 -0.79290 D7 1.26886 -0.00000 -0.00000 -0.00000 -0.00000 1.26886 D8 0.00295 -0.00000 -0.00000 -0.00000 -0.00000 0.00295 D9 3.13751 -0.00000 -0.00000 -0.00000 -0.00000 3.13751 D10 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00589 D11 3.13453 -0.00000 -0.00000 0.00000 -0.00000 3.13453 D12 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00482 D13 -3.10350 0.00000 0.00000 -0.00000 0.00000 -3.10350 D14 0.00115 0.00000 -0.00000 -0.00000 -0.00000 0.00114 D15 -3.13355 -0.00000 -0.00000 -0.00000 -0.00000 -3.13355 D16 0.00713 -0.00000 -0.00000 -0.00000 -0.00000 0.00713 D17 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D18 3.10104 -0.00000 -0.00000 -0.00000 -0.00000 3.10104 D19 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D20 1.78461 0.00000 -0.00000 0.00000 -0.00000 1.78461 D21 -0.32919 0.00000 -0.00000 0.00000 -0.00000 -0.32919 D22 -2.40821 0.00000 -0.00000 0.00000 -0.00000 -2.40821 D23 -1.30472 0.00000 -0.00000 -0.00000 -0.00000 -1.30472 D24 2.86466 -0.00000 -0.00000 -0.00000 -0.00000 2.86466 D25 0.78564 0.00000 -0.00000 -0.00000 -0.00000 0.78564 D26 0.01000 0.00000 0.00000 0.00000 0.00000 0.01000 D27 -3.08264 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01228 -0.00000 -0.00000 0.00000 -0.00000 -0.01228 D29 3.14081 -0.00000 0.00000 -0.00000 0.00000 3.14081 D30 1.14398 0.00000 -0.00000 -0.00000 -0.00000 1.14398 D31 -0.96065 -0.00000 -0.00000 -0.00000 -0.00000 -0.96065 D32 -3.00859 0.00000 -0.00000 -0.00000 -0.00000 -3.00860 D33 -3.05028 0.00000 -0.00000 -0.00000 -0.00000 -3.05028 D34 1.12827 -0.00000 -0.00000 -0.00000 -0.00000 1.12827 D35 -0.91967 -0.00000 -0.00000 -0.00000 -0.00000 -0.91968 D36 -0.96376 0.00000 -0.00000 -0.00000 -0.00000 -0.96376 D37 -3.06839 -0.00000 -0.00000 -0.00000 -0.00000 -3.06839 D38 1.16685 -0.00000 -0.00000 -0.00000 -0.00000 1.16685 D39 -0.05642 -0.00000 -0.00000 0.00000 0.00000 -0.05642 D40 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D41 1.98202 -0.00000 -0.00000 0.00000 0.00000 1.98202 D42 -1.09328 -0.00000 -0.00000 0.00000 0.00000 -1.09328 D43 -2.18576 0.00000 -0.00000 0.00000 0.00000 -2.18576 D44 1.02212 0.00000 0.00000 0.00000 0.00000 1.02213 D45 0.09827 0.00000 0.00000 -0.00000 0.00000 0.09828 D46 -3.02620 0.00000 0.00000 -0.00000 0.00000 -3.02620 D47 -1.96281 0.00000 0.00000 -0.00000 0.00000 -1.96280 D48 1.19590 0.00000 0.00000 -0.00000 0.00000 1.19591 D49 2.22107 0.00000 0.00000 -0.00000 0.00000 2.22108 D50 -0.90340 0.00000 0.00000 -0.00000 0.00000 -0.90340 D51 -3.10213 0.00000 0.00000 0.00000 0.00000 -3.10213 D52 -0.03735 0.00000 0.00000 0.00000 0.00000 -0.03734 D53 -0.02502 -0.00000 -0.00000 0.00000 -0.00000 -0.02502 D54 3.03976 0.00000 0.00000 0.00000 0.00000 3.03976 D55 0.06413 -0.00000 -0.00000 -0.00000 -0.00000 0.06413 D56 -3.12468 0.00000 0.00000 -0.00000 0.00000 -3.12468 D57 -3.01197 -0.00000 -0.00000 -0.00000 -0.00000 -3.01197 D58 0.08240 0.00000 0.00000 -0.00000 0.00000 0.08241 D59 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D60 -0.06776 -0.00000 -0.00000 -0.00000 -0.00000 -0.06776 D61 0.07526 -0.00000 -0.00000 -0.00000 -0.00000 0.07526 D62 -3.13550 -0.00000 -0.00000 -0.00000 -0.00000 -3.13550 D63 -3.10994 0.00000 0.00000 0.00000 0.00000 -3.10994 D64 0.10789 0.00000 0.00000 0.00000 0.00000 0.10789 D65 0.10167 0.00000 0.00000 0.00000 0.00000 0.10167 D66 -2.96368 0.00000 0.00000 0.00000 0.00000 -2.96368 D67 -0.04347 -0.00000 0.00000 -0.00000 -0.00000 -0.04347 D68 3.01821 -0.00000 0.00000 -0.00000 -0.00000 3.01821 D69 3.04514 0.00000 0.00000 0.00000 0.00000 3.04514 D70 -0.04804 -0.00000 -0.00000 0.00000 -0.00000 -0.04804 D71 0.08354 0.00000 -0.00000 0.00000 0.00000 0.08354 D72 -3.11354 0.00000 -0.00000 0.00000 -0.00000 -3.11354 D73 -3.07487 0.00000 0.00000 0.00000 0.00000 -3.07486 D74 0.01124 0.00000 -0.00000 0.00000 0.00000 0.01124 D75 0.00900 -0.00000 0.00000 -0.00000 0.00000 0.00900 D76 3.13835 -0.00000 -0.00000 -0.00000 -0.00000 3.13835 D77 -3.12208 -0.00000 0.00000 -0.00000 0.00000 -3.12208 D78 0.00727 0.00000 0.00000 -0.00000 0.00000 0.00727 D79 -3.06001 0.00000 0.00003 0.00000 0.00003 -3.05998 D80 0.08095 0.00000 0.00003 0.00000 0.00003 0.08098 D81 0.09442 0.00000 0.00004 0.00000 0.00004 0.09445 D82 -3.04781 0.00000 0.00004 0.00000 0.00004 -3.04777 D83 -3.13859 -0.00000 0.00000 -0.00000 0.00000 -3.13859 D84 0.01062 0.00000 0.00000 -0.00000 0.00000 0.01062 D85 0.00363 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13034 0.00000 0.00000 0.00000 0.00000 -3.13034 D87 3.13889 -0.00000 -0.00000 0.00000 -0.00000 3.13889 D88 -0.00184 0.00000 -0.00000 0.00000 -0.00000 -0.00184 D89 -0.00331 -0.00000 -0.00000 -0.00000 -0.00000 -0.00332 D90 3.13914 0.00000 -0.00000 0.00000 -0.00000 3.13914 D91 -0.00135 0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D92 -3.14026 0.00000 0.00000 -0.00000 0.00000 -3.14026 D93 3.13277 -0.00000 -0.00000 -0.00000 -0.00000 3.13277 D94 -0.00613 -0.00000 -0.00000 -0.00000 -0.00000 -0.00614 D95 -0.00129 -0.00000 -0.00000 0.00000 -0.00000 -0.00130 D96 -3.14155 -0.00000 -0.00000 0.00000 -0.00000 -3.14155 D97 3.13763 -0.00000 -0.00000 0.00000 -0.00000 3.13763 D98 -0.00263 -0.00000 -0.00000 0.00000 -0.00000 -0.00263 D99 0.00161 -0.00000 0.00000 -0.00000 0.00000 0.00161 D100 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D101 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D102 -0.00051 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D103 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D104 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D105 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D106 0.00062 -0.00000 0.00000 -0.00000 0.00000 0.00062 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=-9.978075D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190759 5.343902 7.724499 2 9 0 -0.329447 7.413402 1.480339 3 9 0 2.979697 10.161964 4.814412 4 8 0 2.742708 5.924901 5.047977 5 1 0 1.793274 5.749215 5.016849 6 7 0 5.123518 6.102786 1.592575 7 7 0 4.904815 8.157559 2.514437 8 7 0 4.748803 7.196857 3.450205 9 7 0 1.894988 7.712881 8.752999 10 7 0 -0.120240 9.175075 15.933937 11 6 0 5.127304 7.450654 1.422640 12 6 0 4.877239 5.981665 2.881372 13 6 0 4.435288 7.538671 4.812259 14 6 0 2.942115 7.316138 5.145047 15 6 0 2.031346 8.100125 4.136882 16 6 0 1.214604 7.398308 3.245240 17 6 0 0.449509 8.102257 2.327020 18 6 0 0.413396 9.500351 2.323218 19 6 0 1.258630 10.157749 3.183346 20 6 0 2.072203 9.492242 4.052196 21 6 0 2.592120 7.835283 6.479893 22 6 0 2.219596 7.112607 7.602422 23 6 0 1.741286 5.491678 9.351182 24 6 0 1.635963 6.830639 9.731970 25 6 0 1.261840 7.311126 11.071243 26 6 0 1.077504 6.430503 12.144864 27 6 0 0.721769 6.905797 13.396493 28 6 0 0.545357 8.281333 13.594107 29 6 0 0.730413 9.170810 12.527606 30 6 0 1.085664 8.685405 11.280070 31 6 0 0.178227 8.775240 14.884799 32 1 0 5.305162 7.926667 0.468054 33 1 0 4.782747 5.062420 3.441054 34 1 0 1.208765 6.315870 3.197528 35 1 0 -0.322772 10.007345 1.701599 36 1 0 2.609463 8.912072 6.611833 37 1 0 1.565887 4.610387 9.952667 38 1 0 1.217465 5.362496 12.014319 39 1 0 0.581483 6.219777 14.224728 40 1 0 0.593856 10.235464 12.683876 41 1 0 1.231354 9.364597 10.447531 42 1 0 4.695957 8.585612 4.955314 43 1 0 5.025390 6.916169 5.490396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044417 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793918 4.937795 4.250108 0.000000 5 H 2.766522 4.447738 4.573941 0.966053 0.000000 6 N 6.839406 5.609380 5.608309 4.199965 4.789696 7 N 6.513640 5.387079 3.607436 4.009774 4.663032 8 N 5.314755 5.451228 3.712499 2.862720 3.644886 9 N 2.599491 7.611135 4.763094 4.200319 4.221983 10 N 9.349518 14.562066 11.585655 11.715982 11.600900 11 C 7.264649 5.457183 4.844330 4.599705 5.189315 12 C 5.574926 5.578740 4.981185 3.041977 3.758342 13 C 4.282063 5.815503 3.000069 2.350456 3.197537 14 C 3.332840 4.913519 2.865215 1.408803 1.947182 15 C 4.526939 3.619690 2.368459 2.463276 2.521468 16 C 5.023667 2.345037 3.635333 2.784940 2.488567 17 C 6.306604 1.340956 4.102605 4.171720 3.818075 18 C 7.043361 2.370151 3.637263 5.062988 4.819827 19 C 6.683117 3.599119 2.371174 4.857606 4.804451 20 C 5.541534 4.087046 1.361266 3.763918 3.875386 21 C 2.813737 5.805952 2.887470 2.392200 2.670269 22 C 1.773148 6.638373 4.201111 2.865219 2.953942 23 C 1.694096 8.362483 6.627784 4.439380 4.342288 24 C 2.558931 8.502463 6.089805 4.897452 4.840103 25 C 3.991686 9.722557 7.087048 6.355653 6.275164 26 C 4.686114 10.801745 8.442610 7.307143 7.196185 27 C 6.063742 11.973198 9.452671 8.645465 8.526679 28 C 6.766693 12.176287 9.303001 9.133315 9.029854 29 C 6.312501 11.236276 8.095370 8.398219 8.321565 30 C 5.002896 9.982749 6.897269 7.014639 6.953407 31 C 8.191109 13.483022 10.544379 10.557654 10.447088 32 H 8.308200 5.747780 5.412501 5.616844 6.145420 33 H 5.014533 5.958695 5.580542 2.736391 3.448444 34 H 4.733128 2.553314 4.532434 2.435159 1.993158 35 H 8.021276 2.603371 4.540904 6.104241 5.796568 36 H 3.761008 6.100445 2.220366 3.374401 3.635079 37 H 2.427600 9.123022 7.695487 5.212373 5.070595 38 H 4.398887 10.842689 8.830573 7.153502 7.031763 39 H 6.753510 12.832536 10.480759 9.432423 9.299188 40 H 7.146531 11.590331 8.223510 9.028038 8.963724 41 H 4.949884 9.308802 5.951851 6.578060 6.548210 42 H 4.945006 6.221271 2.334585 3.301992 4.058879 43 H 3.936798 6.708359 3.895767 2.527644 3.468804 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017947 6.940925 6.044019 0.000000 10 N 15.575963 14.365566 13.544907 7.600331 0.000000 11 C 1.358544 1.319559 2.078147 8.015658 15.527011 12 C 1.317695 2.206788 1.347872 6.809327 14.336741 13 C 3.591906 2.425584 1.438860 4.691791 12.129402 14 C 4.341751 3.388257 2.480089 3.777723 11.368105 15 C 4.474863 3.300371 2.944825 4.634337 12.039740 16 C 4.437261 3.837732 3.545864 5.558532 12.881838 17 C 5.136502 4.459588 4.534889 6.598047 13.661031 18 C 5.853421 4.691748 5.037056 6.836099 13.625060 19 C 5.823285 4.212228 4.584692 6.115828 12.862523 20 C 5.181571 3.488519 3.577062 5.029422 12.086488 21 C 5.770217 4.601875 3.773311 2.380753 9.926273 22 C 6.750612 5.847214 4.862601 1.337732 8.896222 23 C 8.485807 7.990989 6.839176 2.305470 7.769515 24 C 8.884963 8.033610 7.020289 1.343067 6.858938 25 C 10.306202 9.338449 8.381658 2.436502 5.387972 26 C 11.306124 10.506005 9.469046 3.717193 4.829528 27 C 12.623498 11.725354 10.734541 4.856941 3.506739 28 C 13.028522 11.907109 11.033757 5.057763 2.591641 29 C 12.177316 10.895680 10.121420 4.210635 3.510944 30 C 10.808411 9.576056 8.771611 2.826110 4.832438 31 C 14.431948 13.256998 12.414967 6.455606 1.161741 32 H 2.150369 2.097922 3.120157 8.961880 16.437368 33 H 2.148338 3.233172 2.134727 6.601580 14.036572 34 H 4.236339 4.185596 3.656754 5.769385 13.120878 35 H 6.702205 5.604469 6.056181 7.739848 14.258090 36 H 6.277381 4.756740 4.185048 2.555998 9.717103 37 H 9.207341 8.891463 7.687834 3.342600 7.710707 38 H 11.154283 10.566772 9.443478 4.076709 5.629265 39 H 13.424420 12.632383 11.593601 5.821896 3.485341 40 H 12.673351 11.239197 10.571537 4.848522 3.492457 41 H 10.207771 8.825261 8.126138 2.457645 5.653617 42 H 4.201815 2.486912 2.048606 4.798905 12.003057 43 H 3.982992 3.226750 2.077899 4.591159 11.859499 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519506 0.000000 14 C 4.318502 3.263396 1.545909 0.000000 15 C 4.168199 3.763415 2.559356 1.568608 0.000000 16 C 4.316692 3.943878 3.584418 2.569107 1.398084 17 C 4.808768 4.940547 4.730800 3.843481 2.403708 18 C 5.218546 5.711268 5.120461 4.373548 2.804955 19 C 5.039354 5.534004 4.427649 3.841503 2.395858 20 C 4.518438 4.643620 3.158846 2.585827 1.395289 21 C 5.670176 4.648336 2.503248 1.474388 2.423697 22 C 6.838036 5.534475 3.588291 2.569464 3.608406 23 C 8.841068 7.206437 5.661241 4.739432 5.837555 24 C 9.034315 7.626095 5.704480 4.793913 5.750907 25 C 10.395038 9.050557 7.021213 6.159801 7.021397 26 C 11.506853 10.022561 8.140630 7.297846 8.235607 27 C 12.770230 11.344150 9.374425 8.554804 9.427715 28 C 13.031840 11.782036 9.633481 8.835307 9.574972 29 C 12.066973 10.973451 8.713010 7.926764 8.558214 30 C 10.725129 9.603353 7.373436 6.554373 7.229246 31 C 14.404083 13.189656 11.004896 10.228920 10.927375 32 H 1.081415 3.128938 4.447397 5.275510 4.920189 33 H 3.145850 1.080363 2.851798 3.372057 4.157167 34 H 4.448922 3.697208 3.809599 2.792467 2.177750 35 H 6.026426 6.681173 6.197555 5.455219 3.887153 36 H 5.950040 5.257987 2.908321 2.192970 2.668118 37 H 9.670168 7.927715 6.575112 5.685798 6.798402 38 H 11.481764 9.858400 8.182897 7.346974 8.379202 39 H 13.640858 12.131857 10.256017 9.445379 10.363515 40 H 12.454828 11.512223 9.164696 8.418475 8.926206 41 H 10.014502 9.054473 6.734649 5.936263 6.485612 42 H 3.735502 3.333863 1.088347 2.173367 2.829431 43 H 4.103985 2.775293 1.093435 2.149250 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398565 0.000000 19 C 2.760486 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542807 4.680643 4.979683 4.247265 2.984886 22 C 4.480700 5.651768 6.069075 5.452025 4.276505 23 C 6.418345 7.604121 8.199087 7.749024 6.647803 24 C 6.525141 7.606443 7.969419 7.355033 6.287629 25 C 7.826631 8.817438 9.057622 8.385833 7.394660 26 C 8.953142 9.978938 10.311631 9.707418 8.709475 27 C 10.175136 11.137275 11.377356 10.731811 9.789243 28 C 10.408010 11.268918 11.337388 10.602529 9.738872 29 C 9.462479 10.260247 10.214628 9.411070 8.586984 30 C 8.138289 8.994547 9.018940 8.231321 7.339374 31 C 11.766450 12.578725 12.584689 11.832269 11.020278 32 H 4.972382 5.202302 5.463285 5.359567 5.074359 33 H 4.269234 5.409125 6.327402 6.200661 5.229137 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395075 36 H 3.946018 4.866294 4.853967 3.889856 2.678990 37 H 7.272240 8.461084 9.135014 8.757358 7.674922 38 H 9.002294 10.096525 10.568151 10.048991 9.010039 39 H 11.060693 12.046436 12.346512 11.742157 10.789425 40 H 9.875355 10.575249 10.388272 9.524076 8.788845 41 H 7.465893 8.255149 8.166514 7.307408 6.451638 42 H 4.056336 5.017358 5.109306 4.174530 2.919193 43 H 4.449188 5.687920 6.162751 5.478942 4.174433 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802723 2.431944 0.000000 24 C 3.535471 2.226008 1.396034 0.000000 25 C 4.808834 3.604085 2.549288 1.471220 0.000000 26 C 6.029873 4.733225 3.021036 2.508793 1.400763 27 C 7.225062 5.988115 4.404963 3.777583 2.421313 28 C 7.416214 6.330030 5.216784 4.267321 2.796335 29 C 6.467179 5.541778 4.964629 3.756594 2.421122 30 C 5.102335 4.157474 3.788185 2.477822 1.401175 31 C 8.795046 7.743678 6.621620 5.697202 4.226234 32 H 6.596299 7.815537 9.876252 10.024193 11.364637 33 H 4.660704 5.299999 6.660658 7.252895 8.699038 34 H 3.872494 4.589081 6.231399 6.568594 7.936545 35 H 6.003877 7.047187 9.119632 8.855222 9.877794 36 H 1.084980 2.090774 4.467310 3.874961 4.925998 37 H 4.849048 3.494580 1.081306 2.232294 2.938987 38 H 6.215644 4.850979 2.717237 2.745852 2.165299 39 H 8.163026 6.880080 5.062284 4.655100 3.405641 40 H 6.945742 6.181945 5.909903 4.625210 3.405663 41 H 4.464598 3.760682 4.057279 2.663959 2.146320 42 H 2.704341 3.912708 6.134017 5.938007 7.128959 43 H 2.782926 3.517346 5.264996 5.430146 6.742860 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450572 1.429900 2.453109 3.718277 32 H 12.508377 13.754789 13.966918 12.957971 11.630974 33 H 9.558075 10.908729 11.463043 10.764093 9.393861 34 H 8.949033 10.227614 10.601510 9.768821 8.423618 35 H 11.127279 12.144184 12.048423 10.909235 9.771301 36 H 6.254560 7.322578 7.308250 6.212418 4.915870 37 H 2.890859 4.223906 5.270427 5.303374 4.312584 38 H 1.085021 2.130235 3.386305 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873210 3.397792 2.148303 1.084273 42 H 8.332306 9.479950 9.588993 8.567823 7.283317 43 H 7.752653 9.001536 9.359727 8.547079 7.223017 31 32 33 34 35 31 C 0.000000 32 H 15.324754 0.000000 33 H 12.882001 4.161197 0.000000 34 H 11.987611 5.179301 3.795232 0.000000 35 H 13.250126 6.125724 7.317398 4.267364 0.000000 36 H 8.623897 6.781138 5.440296 4.512172 5.823059 37 H 6.602842 10.720904 7.276924 6.976253 10.038640 38 H 4.578918 12.514012 9.289896 8.868191 11.414865 39 H 2.669963 14.644887 11.630895 11.045445 13.114576 40 H 2.673773 13.294859 11.390214 10.282614 11.022824 41 H 4.598452 10.874443 8.956107 7.864973 8.906163 42 H 10.910568 4.576117 3.835805 4.516863 6.147814 43 H 10.733403 5.130624 2.773998 4.492686 7.246598 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612413 2.222043 0.000000 39 H 8.325703 4.670085 2.454651 0.000000 40 H 6.533280 6.328178 4.958126 4.301177 0.000000 41 H 4.100798 4.791588 4.297887 4.957766 2.483154 42 H 2.684043 7.111489 8.503995 10.413842 8.903927 43 H 3.328356 6.098906 7.712054 9.824553 9.077576 41 42 43 41 H 0.000000 42 H 6.540240 0.000000 43 H 6.705423 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179567 0.0584191 0.0553545 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3547239355 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= -0.000031 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3025. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2151 447. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3280 2801. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000333 -0.000000040 -0.000000002 2 9 -0.000000572 -0.000000174 0.000000295 3 9 -0.000000459 0.000000128 -0.000000019 4 8 -0.000000055 0.000000063 -0.000000102 5 1 -0.000000023 -0.000000018 0.000000036 6 7 -0.000000390 0.000000363 -0.000000353 7 7 -0.000000581 0.000000312 -0.000000338 8 7 -0.000000317 0.000000288 -0.000000241 9 7 0.000000212 -0.000000037 -0.000000018 10 7 0.000000859 -0.000000325 0.000000278 11 6 -0.000000605 0.000000374 -0.000000333 12 6 -0.000000376 0.000000329 -0.000000391 13 6 -0.000000266 0.000000216 -0.000000253 14 6 -0.000000105 0.000000161 -0.000000057 15 6 -0.000000377 -0.000000024 0.000000014 16 6 -0.000000397 -0.000000028 0.000000077 17 6 -0.000000573 -0.000000090 0.000000178 18 6 -0.000000700 -0.000000132 0.000000255 19 6 -0.000000718 -0.000000093 0.000000077 20 6 -0.000000541 0.000000001 0.000000001 21 6 -0.000000068 0.000000000 -0.000000148 22 6 0.000000088 0.000000044 0.000000077 23 6 0.000000473 -0.000000051 -0.000000009 24 6 0.000000393 -0.000000129 0.000000104 25 6 0.000000494 -0.000000131 0.000000101 26 6 0.000000714 -0.000000181 0.000000075 27 6 0.000000786 -0.000000196 0.000000179 28 6 0.000000686 -0.000000251 0.000000189 29 6 0.000000476 -0.000000188 0.000000198 30 6 0.000000398 -0.000000182 0.000000109 31 6 0.000000780 -0.000000286 0.000000255 32 1 -0.000000759 0.000000383 -0.000000350 33 1 -0.000000150 0.000000298 -0.000000299 34 1 -0.000000300 -0.000000047 0.000000115 35 1 -0.000000818 -0.000000212 0.000000328 36 1 -0.000000165 0.000000078 -0.000000035 37 1 0.000000644 -0.000000096 0.000000032 38 1 0.000000795 -0.000000148 0.000000082 39 1 0.000000958 -0.000000238 0.000000164 40 1 0.000000391 -0.000000217 0.000000210 41 1 0.000000229 -0.000000127 0.000000114 42 1 -0.000000325 0.000000289 -0.000000288 43 1 -0.000000068 0.000000315 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000958 RMS 0.000000341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000017 Search for a local minimum. Step number 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 29 DE= -1.82D-11 DEPred=-9.98D-12 R= 1.82D+00 Trust test= 1.82D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00337 0.00460 0.00481 0.00947 Eigenvalues --- 0.01253 0.01500 0.01546 0.01700 0.01796 Eigenvalues --- 0.01831 0.01864 0.01954 0.02029 0.02047 Eigenvalues --- 0.02072 0.02075 0.02138 0.02143 0.02178 Eigenvalues --- 0.02179 0.02188 0.02210 0.02216 0.02221 Eigenvalues --- 0.02297 0.02302 0.02395 0.02490 0.02505 Eigenvalues --- 0.02534 0.03069 0.03885 0.04795 0.04871 Eigenvalues --- 0.05540 0.06160 0.06431 0.07234 0.07401 Eigenvalues --- 0.07928 0.08223 0.09481 0.12758 0.12858 Eigenvalues --- 0.15584 0.15632 0.15820 0.15966 0.15982 Eigenvalues --- 0.15997 0.16001 0.16006 0.16009 0.16133 Eigenvalues --- 0.16308 0.16569 0.19207 0.20880 0.22038 Eigenvalues --- 0.22606 0.22946 0.23331 0.23582 0.23804 Eigenvalues --- 0.23904 0.24404 0.24425 0.24828 0.24911 Eigenvalues --- 0.25064 0.25120 0.25260 0.25877 0.26327 Eigenvalues --- 0.27339 0.28371 0.32015 0.33570 0.34241 Eigenvalues --- 0.34364 0.34706 0.34956 0.35228 0.35328 Eigenvalues --- 0.35368 0.35387 0.35458 0.35536 0.35699 Eigenvalues --- 0.35864 0.35953 0.36335 0.36714 0.39796 Eigenvalues --- 0.40278 0.40704 0.41044 0.41822 0.42468 Eigenvalues --- 0.43337 0.43753 0.44702 0.45523 0.45733 Eigenvalues --- 0.46348 0.46690 0.46820 0.47429 0.49038 Eigenvalues --- 0.49682 0.51094 0.51807 0.52416 0.52541 Eigenvalues --- 0.53981 0.54421 0.54949 0.56280 0.57093 Eigenvalues --- 0.60302 0.66463 1.26858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.36616532D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.04032456D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 0.00000 0.00000 -0.00000 -0.00000 3.35076 R2 3.20138 -0.00000 0.00000 -0.00000 -0.00000 3.20138 R3 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R4 2.57242 0.00000 0.00000 0.00000 0.00000 2.57242 R5 1.82558 -0.00000 0.00000 -0.00000 -0.00000 1.82558 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49008 0.00000 0.00000 0.00000 0.00000 2.49008 R9 2.55144 0.00000 0.00000 0.00000 0.00000 2.55144 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.54711 0.00000 0.00000 -0.00000 -0.00000 2.54711 R12 2.71905 0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.52795 -0.00000 0.00000 -0.00000 -0.00000 2.52795 R14 2.53803 0.00000 0.00000 0.00000 0.00000 2.53803 R15 2.19537 0.00000 0.00000 0.00000 0.00000 2.19537 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R18 2.92134 -0.00000 0.00000 -0.00000 -0.00000 2.92134 R19 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.96424 -0.00000 0.00000 -0.00000 -0.00000 2.96424 R22 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R23 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R24 2.63671 -0.00000 0.00000 0.00000 0.00000 2.63671 R25 2.62124 -0.00000 0.00000 -0.00000 -0.00000 2.62124 R26 2.04753 -0.00000 0.00000 -0.00000 -0.00000 2.04753 R27 2.64291 -0.00000 0.00000 -0.00000 -0.00000 2.64291 R28 2.59548 -0.00000 0.00000 -0.00000 -0.00000 2.59548 R29 2.05746 -0.00000 0.00000 -0.00000 -0.00000 2.05746 R30 2.57703 0.00000 0.00000 -0.00000 -0.00000 2.57703 R31 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R32 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R33 2.63812 -0.00000 0.00000 0.00000 0.00000 2.63812 R34 2.04337 0.00000 0.00000 -0.00000 -0.00000 2.04337 R35 2.78020 -0.00000 0.00000 0.00000 0.00000 2.78020 R36 2.64706 -0.00000 0.00000 0.00000 0.00000 2.64706 R37 2.64784 -0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.61782 0.00000 0.00000 0.00000 0.00000 2.61782 R39 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.64753 0.00000 0.00000 -0.00000 -0.00000 2.64753 R43 2.70212 0.00000 0.00000 0.00000 0.00000 2.70212 R44 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R45 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R46 2.04898 0.00000 0.00000 -0.00000 -0.00000 2.04898 A1 1.55421 0.00000 0.00000 0.00000 0.00000 1.55421 A2 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A3 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A4 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A5 1.91558 -0.00000 0.00000 -0.00000 -0.00000 1.91558 A6 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A7 2.25807 0.00000 0.00000 0.00000 0.00000 2.25807 A8 1.95948 0.00000 0.00000 0.00000 0.00000 1.95948 A9 2.01256 -0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.15028 0.00000 0.00000 -0.00000 -0.00000 2.15028 A11 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A12 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A13 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.91160 0.00000 0.00000 0.00000 0.00000 1.91160 A18 1.91933 0.00000 0.00000 -0.00000 -0.00000 1.91933 A19 1.88158 0.00000 0.00000 0.00000 0.00000 1.88158 A20 1.91439 -0.00000 0.00000 -0.00000 -0.00000 1.91439 A21 1.83800 0.00000 0.00000 0.00000 0.00000 1.83800 A22 1.94668 -0.00000 0.00000 -0.00000 -0.00000 1.94668 A23 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A24 1.92891 0.00000 0.00000 -0.00000 -0.00000 1.92891 A25 1.95357 0.00000 0.00000 0.00000 0.00000 1.95357 A26 1.84219 -0.00000 0.00000 -0.00000 -0.00000 1.84219 A27 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A28 2.11843 -0.00000 0.00000 -0.00000 -0.00000 2.11843 A29 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A30 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A31 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A32 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 A33 2.06880 -0.00000 0.00000 -0.00000 -0.00000 2.06880 A34 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A35 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A36 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 A37 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07661 A38 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A39 2.13241 0.00000 0.00000 0.00000 0.00000 2.13241 A40 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06735 A41 2.11107 0.00000 0.00000 0.00000 0.00000 2.11107 A42 2.10378 -0.00000 0.00000 -0.00000 -0.00000 2.10378 A43 2.23121 0.00000 0.00000 0.00000 0.00000 2.23121 A44 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 A45 2.00785 -0.00000 0.00000 -0.00000 -0.00000 2.00785 A46 1.96540 -0.00000 0.00000 -0.00000 -0.00000 1.96540 A47 2.18980 -0.00000 0.00000 0.00000 0.00000 2.18980 A48 2.12684 0.00000 0.00000 0.00000 0.00000 2.12684 A49 1.94506 0.00000 0.00000 0.00000 0.00000 1.94506 A50 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A51 2.23666 0.00000 0.00000 0.00000 0.00000 2.23666 A52 2.00057 -0.00000 0.00000 -0.00000 -0.00000 2.00056 A53 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A54 2.19042 0.00000 0.00000 0.00000 0.00000 2.19042 A55 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A56 2.08055 -0.00000 0.00000 -0.00000 -0.00000 2.08055 A57 2.07811 0.00000 0.00000 -0.00000 -0.00000 2.07811 A58 2.10668 -0.00000 0.00000 0.00000 0.00000 2.10668 A59 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A60 2.07094 0.00000 0.00000 -0.00000 -0.00000 2.07094 A61 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A62 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A63 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A64 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A65 2.09307 0.00000 0.00000 0.00000 0.00000 2.09307 A66 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A67 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A68 2.09077 -0.00000 0.00000 0.00000 0.00000 2.09077 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10627 0.00000 0.00000 0.00000 0.00000 2.10627 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10198 0.00000 0.00000 -0.00000 -0.00000 2.10198 A73 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08639 D3 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D4 3.12942 -0.00000 0.00000 0.00000 0.00000 3.12943 D5 -2.88582 -0.00000 0.00000 0.00000 0.00000 -2.88582 D6 -0.79290 -0.00000 0.00000 0.00000 0.00000 -0.79290 D7 1.26886 -0.00000 0.00000 -0.00000 -0.00000 1.26886 D8 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D9 3.13751 0.00000 0.00000 0.00000 0.00000 3.13751 D10 -0.00589 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D11 3.13453 0.00000 0.00000 0.00000 0.00000 3.13453 D12 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D13 -3.10350 -0.00000 0.00000 -0.00000 -0.00000 -3.10350 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00115 D15 -3.13355 0.00000 0.00000 0.00000 0.00000 -3.13355 D16 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D17 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D18 3.10104 0.00000 0.00000 0.00000 0.00000 3.10104 D19 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D20 1.78461 0.00000 0.00000 0.00000 0.00000 1.78461 D21 -0.32919 0.00000 0.00000 0.00000 0.00000 -0.32919 D22 -2.40821 0.00000 0.00000 0.00000 0.00000 -2.40821 D23 -1.30472 0.00000 0.00000 0.00000 0.00000 -1.30472 D24 2.86466 0.00000 0.00000 0.00000 0.00000 2.86466 D25 0.78564 0.00000 0.00000 0.00000 0.00000 0.78564 D26 0.01000 -0.00000 0.00000 -0.00000 -0.00000 0.01000 D27 -3.08264 -0.00000 0.00000 -0.00000 -0.00000 -3.08264 D28 -0.01228 -0.00000 0.00000 0.00000 0.00000 -0.01228 D29 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D30 1.14398 0.00000 0.00000 0.00000 0.00000 1.14398 D31 -0.96065 0.00000 0.00000 0.00000 0.00000 -0.96065 D32 -3.00860 0.00000 0.00000 0.00000 0.00000 -3.00859 D33 -3.05028 -0.00000 0.00000 0.00000 0.00000 -3.05028 D34 1.12827 -0.00000 0.00000 0.00000 0.00000 1.12827 D35 -0.91968 0.00000 0.00000 0.00000 0.00000 -0.91967 D36 -0.96376 -0.00000 0.00000 0.00000 0.00000 -0.96376 D37 -3.06839 -0.00000 0.00000 0.00000 0.00000 -3.06839 D38 1.16685 -0.00000 0.00000 0.00000 0.00000 1.16685 D39 -0.05642 -0.00000 0.00000 0.00000 0.00000 -0.05642 D40 -3.13172 -0.00000 0.00000 0.00000 0.00000 -3.13172 D41 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 D42 -1.09328 -0.00000 0.00000 0.00000 0.00000 -1.09328 D43 -2.18576 0.00000 0.00000 0.00000 0.00000 -2.18576 D44 1.02213 -0.00000 0.00000 0.00000 0.00000 1.02213 D45 0.09828 -0.00000 0.00000 -0.00000 -0.00000 0.09827 D46 -3.02620 -0.00000 0.00000 -0.00000 -0.00000 -3.02620 D47 -1.96280 -0.00000 0.00000 -0.00000 -0.00000 -1.96281 D48 1.19591 -0.00000 0.00000 -0.00000 -0.00000 1.19590 D49 2.22108 -0.00000 0.00000 -0.00000 -0.00000 2.22107 D50 -0.90340 -0.00000 0.00000 -0.00000 -0.00000 -0.90340 D51 -3.10213 -0.00000 0.00000 -0.00000 -0.00000 -3.10213 D52 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D53 -0.02502 -0.00000 0.00000 -0.00000 -0.00000 -0.02502 D54 3.03976 0.00000 0.00000 0.00000 0.00000 3.03977 D55 0.06413 -0.00000 0.00000 0.00000 0.00000 0.06413 D56 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01197 -0.00000 0.00000 0.00000 0.00000 -3.01197 D58 0.08241 0.00000 0.00000 0.00000 0.00000 0.08241 D59 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D60 -0.06776 -0.00000 0.00000 -0.00000 -0.00000 -0.06776 D61 0.07526 -0.00000 0.00000 -0.00000 -0.00000 0.07526 D62 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D63 -3.10994 0.00000 0.00000 0.00000 0.00000 -3.10994 D64 0.10789 0.00000 0.00000 0.00000 0.00000 0.10789 D65 0.10167 0.00000 0.00000 0.00000 0.00000 0.10167 D66 -2.96368 0.00000 0.00000 0.00000 0.00000 -2.96368 D67 -0.04347 -0.00000 0.00000 -0.00000 -0.00000 -0.04347 D68 3.01821 -0.00000 0.00000 -0.00000 -0.00000 3.01821 D69 3.04514 0.00000 0.00000 0.00000 0.00000 3.04514 D70 -0.04804 -0.00000 0.00000 -0.00000 -0.00000 -0.04804 D71 0.08354 -0.00000 0.00000 -0.00000 -0.00000 0.08354 D72 -3.11354 -0.00000 0.00000 0.00000 0.00000 -3.11354 D73 -3.07486 -0.00000 0.00000 -0.00000 -0.00000 -3.07487 D74 0.01124 -0.00000 0.00000 0.00000 0.00000 0.01124 D75 0.00900 0.00000 0.00000 -0.00000 -0.00000 0.00900 D76 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D77 -3.12208 0.00000 0.00000 -0.00000 -0.00000 -3.12208 D78 0.00727 -0.00000 0.00000 -0.00000 -0.00000 0.00726 D79 -3.05998 -0.00000 0.00000 -0.00004 -0.00004 -3.06002 D80 0.08098 -0.00000 0.00000 -0.00004 -0.00004 0.08094 D81 0.09445 -0.00000 0.00000 -0.00004 -0.00004 0.09441 D82 -3.04777 -0.00000 0.00000 -0.00004 -0.00004 -3.04781 D83 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D84 0.01062 -0.00000 0.00000 -0.00000 -0.00000 0.01062 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00363 D86 -3.13034 -0.00000 0.00000 -0.00000 -0.00000 -3.13034 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D89 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00331 D90 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D91 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D92 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D93 3.13277 -0.00000 0.00000 0.00000 0.00000 3.13277 D94 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00613 D95 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00129 D96 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D97 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D98 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D99 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D100 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D101 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D102 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D103 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D104 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D105 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D106 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.143632D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190769 5.343901 7.724502 2 9 0 -0.329449 7.413381 1.480344 3 9 0 2.979684 10.161964 4.814410 4 8 0 2.742719 5.924900 5.047979 5 1 0 1.793286 5.749208 5.016852 6 7 0 5.123523 6.102800 1.592572 7 7 0 4.904810 8.157571 2.514436 8 7 0 4.748804 7.196868 3.450202 9 7 0 1.894990 7.712880 8.752999 10 7 0 -0.120239 9.175080 15.933936 11 6 0 5.127303 7.450668 1.422638 12 6 0 4.877245 5.981677 2.881368 13 6 0 4.435289 7.538679 4.812257 14 6 0 2.942118 7.316139 5.145048 15 6 0 2.031343 8.100119 4.136884 16 6 0 1.214605 7.398297 3.245243 17 6 0 0.449504 8.102240 2.327023 18 6 0 0.413383 9.500334 2.323221 19 6 0 1.258614 10.157737 3.183347 20 6 0 2.072193 9.492237 4.052195 21 6 0 2.592122 7.835283 6.479893 22 6 0 2.219601 7.112606 7.602423 23 6 0 1.741292 5.491677 9.351183 24 6 0 1.635965 6.830638 9.731971 25 6 0 1.261840 7.311125 11.071243 26 6 0 1.077459 6.430500 12.144854 27 6 0 0.721724 6.905796 13.396483 28 6 0 0.545358 8.281335 13.594106 29 6 0 0.730457 9.170815 12.527615 30 6 0 1.085708 8.685409 11.280080 31 6 0 0.178228 8.775244 14.884798 32 1 0 5.305157 7.926683 0.468051 33 1 0 4.782757 5.062431 3.441049 34 1 0 1.208771 6.315858 3.197532 35 1 0 -0.322789 10.007323 1.701603 36 1 0 2.609460 8.912071 6.611832 37 1 0 1.565899 4.610386 9.952669 38 1 0 1.217382 5.362489 12.014301 39 1 0 0.581402 6.219772 14.224709 40 1 0 0.593934 10.235473 12.683893 41 1 0 1.231431 9.364603 10.447548 42 1 0 4.695953 8.585622 4.955312 43 1 0 5.025396 6.916180 5.490393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044413 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793919 4.937795 4.250108 0.000000 5 H 2.766520 4.447737 4.573941 0.966053 0.000000 6 N 6.839411 5.609378 5.608306 4.199967 4.789698 7 N 6.513643 5.387081 3.607434 4.009776 4.663034 8 N 5.314759 5.451227 3.712498 2.862721 3.644886 9 N 2.599491 7.611133 4.763094 4.200320 4.221983 10 N 9.349519 14.562063 11.585652 11.715982 11.600900 11 C 7.264653 5.457184 4.844327 4.599707 5.189317 12 C 5.574931 5.578737 4.981183 3.041978 3.758342 13 C 4.282066 5.815503 3.000069 2.350456 3.197537 14 C 3.332841 4.913519 2.865214 1.408803 1.947182 15 C 4.526937 3.619690 2.368459 2.463276 2.521467 16 C 5.023664 2.345037 3.635333 2.784940 2.488567 17 C 6.306601 1.340956 4.102605 4.171720 3.818074 18 C 7.043357 2.370151 3.637263 5.062988 4.819827 19 C 6.683115 3.599119 2.371174 4.857606 4.804451 20 C 5.541533 4.087046 1.361266 3.763918 3.875386 21 C 2.813738 5.805952 2.887470 2.392200 2.670269 22 C 1.773148 6.638372 4.201110 2.865219 2.953942 23 C 1.694096 8.362478 6.627783 4.439381 4.342286 24 C 2.558931 8.502458 6.089805 4.897453 4.840102 25 C 3.991686 9.722552 7.087047 6.355653 6.275163 26 C 4.686115 10.801723 8.442612 7.307144 7.196178 27 C 6.063743 11.973177 9.452671 8.645466 8.526673 28 C 6.766694 12.176283 9.302998 9.133316 9.029854 29 C 6.312502 11.236288 8.095365 8.398220 8.321571 30 C 5.002897 9.982763 6.897264 7.014640 6.953414 31 C 8.191109 13.483018 10.544376 10.557654 10.447088 32 H 8.308204 5.747783 5.412498 5.616847 6.145423 33 H 5.014538 5.958690 5.580540 2.736391 3.448442 34 H 4.733126 2.553314 4.532434 2.435159 1.993157 35 H 8.021271 2.603371 4.540904 6.104241 5.796568 36 H 3.761008 6.100445 2.220366 3.374402 3.635080 37 H 2.427599 9.123016 7.695487 5.212373 5.070593 38 H 4.398887 10.842652 8.830578 7.153503 7.031750 39 H 6.753511 12.832505 10.480762 9.432423 9.299178 40 H 7.146532 11.590356 8.223501 9.028039 8.963734 41 H 4.949885 9.308833 5.951842 6.578061 6.548222 42 H 4.945009 6.221272 2.334585 3.301992 4.058879 43 H 3.936803 6.708359 3.895767 2.527644 3.468804 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017949 6.940925 6.044020 0.000000 10 N 15.575965 14.365564 13.544907 7.600331 0.000000 11 C 1.358544 1.319559 2.078147 8.015659 15.527011 12 C 1.317695 2.206788 1.347872 6.809329 14.336743 13 C 3.591906 2.425584 1.438860 4.691792 12.129402 14 C 4.341752 3.388258 2.480089 3.777723 11.368104 15 C 4.474861 3.300371 2.944824 4.634336 12.039738 16 C 4.437260 3.837733 3.545863 5.558531 12.881836 17 C 5.136500 4.459589 4.534888 6.598045 13.661027 18 C 5.853419 4.691748 5.037055 6.836096 13.625054 19 C 5.823282 4.212227 4.584690 6.115826 12.862518 20 C 5.181568 3.488518 3.577060 5.029420 12.086484 21 C 5.770217 4.601875 3.773311 2.380753 9.926272 22 C 6.750614 5.847214 4.862603 1.337732 8.896221 23 C 8.485812 7.990992 6.839180 2.305470 7.769517 24 C 8.884967 8.033612 7.020292 1.343067 6.858938 25 C 10.306205 9.338451 8.381661 2.436502 5.387973 26 C 11.306135 10.506015 9.469058 3.717194 4.829528 27 C 12.623508 11.725362 10.734551 4.856941 3.506740 28 C 13.028524 11.907109 11.033758 5.057763 2.591641 29 C 12.177311 10.895671 10.121413 4.210634 3.510944 30 C 10.808406 9.576047 8.771602 2.826108 4.832438 31 C 14.431950 13.256997 12.414967 6.455606 1.161741 32 H 2.150369 2.097922 3.120158 8.961881 16.437366 33 H 2.148338 3.233172 2.134727 6.601582 14.036576 34 H 4.236340 4.185598 3.656754 5.769383 13.120877 35 H 6.702202 5.604470 6.056180 7.739845 14.258083 36 H 6.277380 4.756738 4.185047 2.555998 9.717101 37 H 9.207346 8.891466 7.687838 3.342600 7.710710 38 H 11.154302 10.566791 9.443499 4.076712 5.629264 39 H 13.424435 12.632396 11.593617 5.821898 3.485341 40 H 12.673341 11.239181 10.571523 4.848520 3.492457 41 H 10.207759 8.825243 8.126121 2.457641 5.653617 42 H 4.201815 2.486911 2.048606 4.798906 12.003055 43 H 3.982992 3.226750 2.077900 4.591162 11.859502 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519506 0.000000 14 C 4.318503 3.263395 1.545909 0.000000 15 C 4.168199 3.763412 2.559355 1.568608 0.000000 16 C 4.316693 3.943875 3.584418 2.569107 1.398084 17 C 4.808769 4.940544 4.730800 3.843481 2.403708 18 C 5.218546 5.711264 5.120461 4.373548 2.804955 19 C 5.039352 5.534000 4.427649 3.841502 2.395858 20 C 4.518437 4.643617 3.158846 2.585827 1.395289 21 C 5.670176 4.648336 2.503248 1.474388 2.423697 22 C 6.838038 5.534477 3.588292 2.569465 3.608405 23 C 8.841072 7.206442 5.661245 4.739432 5.837553 24 C 9.034317 7.626099 5.704483 4.793914 5.750905 25 C 10.395040 9.050560 7.021216 6.159801 7.021395 26 C 11.506863 10.022574 8.140643 7.297848 8.235600 27 C 12.770238 11.344161 9.374436 8.554806 9.427708 28 C 13.031840 11.782038 9.633482 8.835307 9.574970 29 C 12.066966 10.973446 8.713001 7.926762 8.558216 30 C 10.725122 9.603347 7.373427 6.554371 7.229249 31 C 14.404082 13.189659 11.004896 10.228920 10.927373 32 H 1.081415 3.128938 4.447397 5.275511 4.920190 33 H 3.145850 1.080363 2.851798 3.372056 4.157164 34 H 4.448925 3.697206 3.809599 2.792467 2.177750 35 H 6.026426 6.681170 6.197555 5.455219 3.887153 36 H 5.950039 5.257986 2.908321 2.192970 2.668118 37 H 9.670172 7.927720 6.575115 5.685798 6.798400 38 H 11.481782 9.858421 8.182920 7.346979 8.379192 39 H 13.640870 12.131873 10.256033 9.445382 10.363506 40 H 12.454815 11.512212 9.164680 8.418471 8.926211 41 H 10.014488 9.054459 6.734628 5.936258 6.485620 42 H 3.735501 3.333863 1.088347 2.173367 2.829432 43 H 4.103985 2.775294 1.093435 2.149250 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398565 0.000000 19 C 2.760485 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542806 4.680642 4.979682 4.247265 2.984885 22 C 4.480698 5.651766 6.069073 5.452023 4.276504 23 C 6.418342 7.604116 8.199082 7.749020 6.647800 24 C 6.525138 7.606439 7.969414 7.355029 6.287627 25 C 7.826628 8.817434 9.057616 8.385828 7.394657 26 C 8.953129 9.978920 10.311613 9.707405 8.709469 27 C 10.175125 11.137258 11.377339 10.731799 9.789236 28 C 10.408007 11.268914 11.337382 10.602524 9.738869 29 C 9.462486 10.260256 10.214635 9.411073 8.586984 30 C 8.138297 8.994557 9.018950 8.231326 7.339376 31 C 11.766448 12.578721 12.584684 11.832264 11.020275 32 H 4.972384 5.202304 5.463286 5.359566 5.074358 33 H 4.269230 5.409120 6.327398 6.200657 5.229134 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395075 36 H 3.946018 4.866295 4.853967 3.889856 2.678990 37 H 7.272237 8.461079 9.135008 8.757354 7.674920 38 H 9.002273 10.096496 10.568123 10.048973 9.010031 39 H 11.060676 12.046411 12.346487 11.742140 10.789417 40 H 9.875369 10.575268 10.388289 9.524086 8.788848 41 H 7.465912 8.255174 8.166537 7.307422 6.451644 42 H 4.056336 5.017359 5.109307 4.174531 2.919193 43 H 4.449188 5.687920 6.162751 5.478942 4.174433 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802724 2.431944 0.000000 24 C 3.535471 2.226008 1.396034 0.000000 25 C 4.808834 3.604085 2.549289 1.471220 0.000000 26 C 6.029875 4.733227 3.021036 2.508793 1.400763 27 C 7.225064 5.988116 4.404963 3.777583 2.421313 28 C 7.416214 6.330030 5.216785 4.267322 2.796335 29 C 6.467177 5.541776 4.964631 3.756594 2.421122 30 C 5.102332 4.157473 3.788187 2.477822 1.401175 31 C 8.795046 7.743678 6.621621 5.697202 4.226234 32 H 6.596299 7.815538 9.876255 10.024195 11.364638 33 H 4.660704 5.300002 6.660664 7.252899 8.699043 34 H 3.872494 4.589080 6.231395 6.568591 7.936542 35 H 6.003876 7.047185 9.119626 8.855216 9.877787 36 H 1.084980 2.090774 4.467310 3.874961 4.925998 37 H 4.849048 3.494580 1.081306 2.232294 2.938988 38 H 6.215649 4.850982 2.717236 2.745853 2.165299 39 H 8.163029 6.880081 5.062284 4.655100 3.405642 40 H 6.945738 6.181943 5.909905 4.625210 3.405663 41 H 4.464592 3.760679 4.057281 2.663959 2.146320 42 H 2.704341 3.912709 6.134020 5.938010 7.128961 43 H 2.782927 3.517349 5.265003 5.430151 6.742865 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450572 1.429900 2.453109 3.718277 32 H 12.508386 13.754796 13.966917 12.957963 11.630966 33 H 9.558089 10.908741 11.463047 10.764090 9.393857 34 H 8.949020 10.227602 10.601508 9.768828 8.423627 35 H 11.127257 12.144163 12.048416 10.909244 9.771312 36 H 6.254563 7.322580 7.308248 6.212414 4.915866 37 H 2.890858 4.223907 5.270430 5.303378 4.312588 38 H 1.085021 2.130234 3.386305 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873209 3.397792 2.148303 1.084273 42 H 8.332320 9.479961 9.588993 8.567810 7.283303 43 H 7.752673 9.001553 9.359731 8.547068 7.223004 31 32 33 34 35 31 C 0.000000 32 H 15.324752 0.000000 33 H 12.882005 4.161197 0.000000 34 H 11.987609 5.179305 3.795228 0.000000 35 H 13.250119 6.125724 7.317393 4.267364 0.000000 36 H 8.623895 6.781137 5.440296 4.512172 5.823058 37 H 6.602845 10.720907 7.276930 6.976250 10.038634 38 H 4.578918 12.514028 9.289918 8.868168 11.414831 39 H 2.669963 14.644898 11.630913 11.045427 13.114545 40 H 2.673773 13.294845 11.390204 10.282628 11.022845 41 H 4.598452 10.874429 8.956095 7.864992 8.906191 42 H 10.910567 4.576117 3.835805 4.516863 6.147815 43 H 10.733406 5.130623 2.773999 4.492686 7.246598 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612420 2.222037 0.000000 39 H 8.325707 4.670084 2.454650 0.000000 40 H 6.533273 6.328183 4.958126 4.301177 0.000000 41 H 4.100789 4.791592 4.297887 4.957766 2.483154 42 H 2.684041 7.111492 8.504021 10.413860 8.903905 43 H 3.328356 6.098911 7.712089 9.824579 9.077554 41 42 43 41 H 0.000000 42 H 6.540212 0.000000 43 H 6.705396 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179567 0.0584190 0.0553545 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3547911353 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.000035 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1273 287. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3210 1002. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000295 -0.000000001 -0.000000059 2 9 -0.000000589 -0.000000182 0.000000284 3 9 -0.000000520 0.000000090 -0.000000092 4 8 -0.000000060 0.000000059 -0.000000085 5 1 -0.000000003 -0.000000004 0.000000028 6 7 -0.000000544 0.000000329 -0.000000321 7 7 -0.000000458 0.000000353 -0.000000308 8 7 -0.000000457 0.000000241 -0.000000308 9 7 0.000000193 -0.000000090 0.000000006 10 7 0.000000857 -0.000000327 0.000000283 11 6 -0.000000598 0.000000392 -0.000000329 12 6 -0.000000170 0.000000292 -0.000000329 13 6 -0.000000252 0.000000257 -0.000000247 14 6 -0.000000142 0.000000061 0.000000006 15 6 -0.000000373 0.000000109 0.000000010 16 6 -0.000000419 -0.000000066 0.000000090 17 6 -0.000000605 -0.000000208 0.000000175 18 6 -0.000000710 -0.000000148 0.000000190 19 6 -0.000000603 0.000000019 0.000000201 20 6 -0.000000512 0.000000021 0.000000054 21 6 -0.000000084 0.000000000 -0.000000031 22 6 0.000000150 0.000000056 -0.000000021 23 6 0.000000517 -0.000000043 0.000000042 24 6 0.000000351 -0.000000073 0.000000045 25 6 0.000000513 -0.000000136 0.000000097 26 6 0.000000705 -0.000000154 0.000000108 27 6 0.000000819 -0.000000185 0.000000167 28 6 0.000000688 -0.000000231 0.000000185 29 6 0.000000456 -0.000000230 0.000000179 30 6 0.000000379 -0.000000154 0.000000155 31 6 0.000000789 -0.000000300 0.000000202 32 1 -0.000000765 0.000000391 -0.000000361 33 1 -0.000000141 0.000000318 -0.000000328 34 1 -0.000000292 -0.000000056 0.000000093 35 1 -0.000000861 -0.000000173 0.000000286 36 1 -0.000000154 0.000000034 -0.000000046 37 1 0.000000647 -0.000000097 0.000000040 38 1 0.000000812 -0.000000154 0.000000084 39 1 0.000000973 -0.000000236 0.000000161 40 1 0.000000379 -0.000000233 0.000000202 41 1 0.000000207 -0.000000139 0.000000125 42 1 -0.000000328 0.000000277 -0.000000288 43 1 -0.000000090 0.000000320 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000973 RMS 0.000000341 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 0.000000023 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 30 DE= -3.18D-12 DEPred=-3.14D-12 R= 1.01D+00 Trust test= 1.01D+00 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00087 0.00334 0.00454 0.00478 0.00953 Eigenvalues --- 0.01249 0.01505 0.01546 0.01712 0.01796 Eigenvalues --- 0.01830 0.01881 0.01937 0.02030 0.02069 Eigenvalues --- 0.02074 0.02075 0.02138 0.02143 0.02178 Eigenvalues --- 0.02179 0.02187 0.02209 0.02216 0.02226 Eigenvalues --- 0.02297 0.02302 0.02393 0.02490 0.02506 Eigenvalues --- 0.02536 0.03085 0.03876 0.04776 0.04870 Eigenvalues --- 0.05538 0.06168 0.06426 0.07221 0.07380 Eigenvalues --- 0.07936 0.08218 0.09466 0.12715 0.12859 Eigenvalues --- 0.15566 0.15610 0.15820 0.15965 0.15984 Eigenvalues --- 0.15996 0.16001 0.16006 0.16009 0.16129 Eigenvalues --- 0.16295 0.16558 0.19196 0.20901 0.22036 Eigenvalues --- 0.22574 0.22943 0.23329 0.23578 0.23801 Eigenvalues --- 0.23909 0.24409 0.24448 0.24808 0.24911 Eigenvalues --- 0.25066 0.25125 0.25240 0.25876 0.26290 Eigenvalues --- 0.27321 0.28395 0.32035 0.33559 0.34250 Eigenvalues --- 0.34391 0.34692 0.34958 0.35231 0.35327 Eigenvalues --- 0.35367 0.35388 0.35459 0.35537 0.35700 Eigenvalues --- 0.35858 0.35948 0.36365 0.36786 0.39684 Eigenvalues --- 0.40345 0.40626 0.41014 0.41829 0.42466 Eigenvalues --- 0.43371 0.43764 0.44665 0.45520 0.45718 Eigenvalues --- 0.46336 0.46692 0.46797 0.47438 0.49046 Eigenvalues --- 0.49541 0.51142 0.51742 0.52419 0.52583 Eigenvalues --- 0.53990 0.54304 0.54468 0.55860 0.57045 Eigenvalues --- 0.60265 0.66434 1.26841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.11850943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.68797198D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 -0.00000 0.00000 0.00000 0.00000 3.35076 R2 3.20138 0.00000 0.00000 0.00000 0.00000 3.20138 R3 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R4 2.57242 -0.00000 0.00000 -0.00000 -0.00000 2.57242 R5 1.82558 -0.00000 0.00000 0.00000 0.00000 1.82558 R6 2.66225 0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56728 0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49008 -0.00000 0.00000 -0.00000 -0.00000 2.49008 R9 2.55144 0.00000 0.00000 0.00000 0.00000 2.55144 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.54711 0.00000 0.00000 0.00000 0.00000 2.54711 R12 2.71905 0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.52795 -0.00000 0.00000 0.00000 0.00000 2.52795 R14 2.53803 -0.00000 0.00000 -0.00000 -0.00000 2.53803 R15 2.19537 0.00000 0.00000 -0.00000 -0.00000 2.19537 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R18 2.92134 -0.00000 0.00000 0.00000 0.00000 2.92134 R19 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.96424 0.00000 0.00000 0.00000 0.00000 2.96424 R22 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R23 2.64200 0.00000 0.00000 -0.00000 -0.00000 2.64200 R24 2.63671 -0.00000 0.00000 -0.00000 -0.00000 2.63671 R25 2.62124 0.00000 0.00000 0.00000 0.00000 2.62124 R26 2.04753 -0.00000 0.00000 -0.00000 -0.00000 2.04753 R27 2.64291 0.00000 0.00000 -0.00000 -0.00000 2.64291 R28 2.59548 0.00000 0.00000 0.00000 0.00000 2.59548 R29 2.05746 0.00000 0.00000 0.00000 0.00000 2.05746 R30 2.57703 -0.00000 0.00000 0.00000 0.00000 2.57703 R31 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R32 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R33 2.63812 -0.00000 0.00000 -0.00000 -0.00000 2.63812 R34 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R35 2.78020 -0.00000 0.00000 -0.00000 -0.00000 2.78020 R36 2.64706 -0.00000 0.00000 -0.00000 -0.00000 2.64706 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.61782 -0.00000 0.00000 0.00000 0.00000 2.61782 R39 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04953 -0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.64753 -0.00000 0.00000 -0.00000 -0.00000 2.64753 R43 2.70212 -0.00000 0.00000 0.00000 0.00000 2.70212 R44 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R45 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R46 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 A1 1.55421 -0.00000 0.00000 -0.00000 -0.00000 1.55421 A2 1.89750 -0.00000 0.00000 -0.00000 -0.00000 1.89750 A3 1.78653 0.00000 0.00000 0.00000 0.00000 1.78653 A4 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A5 1.91558 0.00000 0.00000 0.00000 0.00000 1.91558 A6 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A7 2.25807 0.00000 0.00000 0.00000 0.00000 2.25807 A8 1.95948 0.00000 0.00000 -0.00000 -0.00000 1.95948 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.15028 0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A12 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A13 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A14 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.91160 -0.00000 0.00000 -0.00000 -0.00000 1.91160 A18 1.91933 0.00000 0.00000 -0.00000 -0.00000 1.91933 A19 1.88158 -0.00000 0.00000 0.00000 0.00000 1.88158 A20 1.91439 0.00000 0.00000 0.00000 0.00000 1.91439 A21 1.83800 -0.00000 0.00000 0.00000 0.00000 1.83800 A22 1.94668 0.00000 0.00000 0.00000 0.00000 1.94668 A23 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A24 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A25 1.95357 0.00000 0.00000 -0.00000 -0.00000 1.95357 A26 1.84219 -0.00000 0.00000 0.00000 0.00000 1.84219 A27 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A28 2.11843 -0.00000 0.00000 -0.00000 -0.00000 2.11843 A29 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A30 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A31 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A32 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 A33 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 A34 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A35 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A36 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 A37 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A38 2.15408 -0.00000 0.00000 -0.00000 -0.00000 2.15408 A39 2.13241 -0.00000 0.00000 0.00000 0.00000 2.13241 A40 2.06735 -0.00000 0.00000 0.00000 0.00000 2.06735 A41 2.11107 -0.00000 0.00000 -0.00000 -0.00000 2.11107 A42 2.10378 0.00000 0.00000 -0.00000 -0.00000 2.10378 A43 2.23121 -0.00000 0.00000 -0.00000 -0.00000 2.23121 A44 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 A45 2.00785 0.00000 0.00000 0.00000 0.00000 2.00785 A46 1.96540 0.00000 0.00000 0.00000 0.00000 1.96540 A47 2.18980 -0.00000 0.00000 -0.00000 -0.00000 2.18980 A48 2.12684 0.00000 0.00000 -0.00000 -0.00000 2.12684 A49 1.94506 0.00000 0.00000 -0.00000 -0.00000 1.94506 A50 2.10141 -0.00000 0.00000 0.00000 0.00000 2.10141 A51 2.23666 -0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 2.00056 -0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A54 2.19042 -0.00000 0.00000 -0.00000 -0.00000 2.19042 A55 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A56 2.08055 0.00000 0.00000 0.00000 0.00000 2.08055 A57 2.07811 -0.00000 0.00000 0.00000 0.00000 2.07811 A58 2.10668 -0.00000 0.00000 -0.00000 -0.00000 2.10668 A59 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A60 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 A61 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09060 A62 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10153 A63 2.09105 0.00000 0.00000 -0.00000 -0.00000 2.09105 A64 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A65 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A66 2.09641 0.00000 0.00000 -0.00000 -0.00000 2.09641 A67 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A68 2.09077 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10627 -0.00000 0.00000 -0.00000 -0.00000 2.10627 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A73 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D2 3.08639 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D4 3.12943 0.00000 0.00000 -0.00001 -0.00001 3.12942 D5 -2.88582 0.00000 0.00000 -0.00000 -0.00000 -2.88582 D6 -0.79290 -0.00000 0.00000 -0.00000 -0.00000 -0.79290 D7 1.26886 -0.00000 0.00000 0.00000 0.00000 1.26886 D8 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D9 3.13751 -0.00000 0.00000 -0.00000 -0.00000 3.13751 D10 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00589 D11 3.13453 -0.00000 0.00000 -0.00000 -0.00000 3.13453 D12 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00482 D13 -3.10350 0.00000 0.00000 0.00000 0.00000 -3.10350 D14 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13355 -0.00000 0.00000 -0.00000 -0.00000 -3.13355 D16 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D17 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D18 3.10104 -0.00000 0.00000 -0.00000 -0.00000 3.10104 D19 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D20 1.78461 0.00000 0.00000 0.00000 0.00000 1.78462 D21 -0.32919 0.00000 0.00000 0.00000 0.00000 -0.32919 D22 -2.40821 0.00000 0.00000 0.00000 0.00000 -2.40821 D23 -1.30472 0.00000 0.00000 0.00000 0.00000 -1.30472 D24 2.86466 -0.00000 0.00000 0.00000 0.00000 2.86466 D25 0.78564 0.00000 0.00000 0.00000 0.00000 0.78565 D26 0.01000 0.00000 0.00000 0.00000 0.00000 0.01000 D27 -3.08264 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01228 0.00000 0.00000 -0.00000 -0.00000 -0.01228 D29 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D30 1.14398 -0.00000 0.00000 -0.00000 -0.00000 1.14398 D31 -0.96065 -0.00000 0.00000 -0.00000 -0.00000 -0.96065 D32 -3.00859 -0.00000 0.00000 -0.00000 -0.00000 -3.00860 D33 -3.05028 0.00000 0.00000 -0.00000 -0.00000 -3.05028 D34 1.12827 -0.00000 0.00000 -0.00000 -0.00000 1.12827 D35 -0.91967 -0.00000 0.00000 -0.00000 -0.00000 -0.91968 D36 -0.96376 0.00000 0.00000 -0.00000 -0.00000 -0.96376 D37 -3.06839 -0.00000 0.00000 -0.00000 -0.00000 -3.06839 D38 1.16685 0.00000 0.00000 -0.00000 -0.00000 1.16685 D39 -0.05642 0.00000 0.00000 -0.00000 -0.00000 -0.05642 D40 -3.13172 0.00000 0.00000 -0.00000 -0.00000 -3.13172 D41 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 D42 -1.09328 -0.00000 0.00000 -0.00000 -0.00000 -1.09328 D43 -2.18576 0.00000 0.00000 -0.00000 -0.00000 -2.18576 D44 1.02213 0.00000 0.00000 -0.00000 -0.00000 1.02212 D45 0.09827 0.00000 0.00000 0.00000 0.00000 0.09828 D46 -3.02620 0.00000 0.00000 0.00000 0.00000 -3.02620 D47 -1.96281 0.00000 0.00000 0.00001 0.00001 -1.96280 D48 1.19590 0.00000 0.00000 0.00000 0.00000 1.19591 D49 2.22107 0.00000 0.00000 0.00001 0.00001 2.22108 D50 -0.90340 0.00000 0.00000 0.00000 0.00000 -0.90340 D51 -3.10213 0.00000 0.00000 0.00000 0.00000 -3.10213 D52 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D53 -0.02502 0.00000 0.00000 0.00000 0.00000 -0.02502 D54 3.03977 0.00000 0.00000 0.00000 0.00000 3.03977 D55 0.06413 0.00000 0.00000 -0.00000 -0.00000 0.06413 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01197 0.00000 0.00000 -0.00000 -0.00000 -3.01197 D58 0.08241 -0.00000 0.00000 -0.00000 -0.00000 0.08240 D59 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D60 -0.06776 0.00000 0.00000 0.00000 0.00000 -0.06776 D61 0.07526 0.00000 0.00000 0.00000 0.00000 0.07526 D62 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D63 -3.10994 -0.00000 0.00000 -0.00000 -0.00000 -3.10994 D64 0.10789 0.00000 0.00000 -0.00000 -0.00000 0.10789 D65 0.10167 -0.00000 0.00000 -0.00000 -0.00000 0.10167 D66 -2.96368 -0.00000 0.00000 -0.00000 -0.00000 -2.96368 D67 -0.04347 0.00000 0.00000 0.00000 0.00000 -0.04347 D68 3.01821 -0.00000 0.00000 0.00000 0.00000 3.01822 D69 3.04514 -0.00000 0.00000 0.00000 0.00000 3.04514 D70 -0.04804 0.00000 0.00000 0.00000 0.00000 -0.04804 D71 0.08354 0.00000 0.00000 -0.00000 -0.00000 0.08354 D72 -3.11354 0.00000 0.00000 -0.00000 -0.00000 -3.11354 D73 -3.07487 0.00000 0.00000 0.00000 0.00000 -3.07487 D74 0.01124 0.00000 0.00000 -0.00000 -0.00000 0.01123 D75 0.00900 -0.00000 0.00000 0.00000 0.00000 0.00900 D76 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D77 -3.12208 -0.00000 0.00000 0.00001 0.00001 -3.12208 D78 0.00726 0.00000 0.00000 0.00000 0.00000 0.00727 D79 -3.06002 0.00000 0.00000 0.00007 0.00007 -3.05995 D80 0.08094 0.00000 0.00000 0.00007 0.00007 0.08101 D81 0.09441 0.00000 0.00000 0.00007 0.00007 0.09448 D82 -3.04781 0.00000 0.00000 0.00007 0.00007 -3.04774 D83 -3.13859 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01062 0.00000 0.00000 0.00001 0.00001 0.01063 D85 0.00363 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13034 0.00000 0.00000 0.00001 0.00001 -3.13033 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D89 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D90 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D91 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D92 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D93 3.13277 0.00000 0.00000 -0.00001 -0.00001 3.13277 D94 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D95 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D96 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D97 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13762 D98 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D99 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D100 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D101 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D102 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D103 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D104 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D105 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D106 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-9.628518D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190750 5.343902 7.724498 2 9 0 -0.329441 7.413415 1.480329 3 9 0 2.979702 10.161964 4.814414 4 8 0 2.742698 5.924902 5.047976 5 1 0 1.793263 5.749219 5.016847 6 7 0 5.123513 6.102779 1.592578 7 7 0 4.904823 8.157553 2.514442 8 7 0 4.748800 7.196851 3.450208 9 7 0 1.894986 7.712881 8.752999 10 7 0 -0.120236 9.175072 15.933940 11 6 0 5.127310 7.450647 1.422645 12 6 0 4.877230 5.981659 2.881373 13 6 0 4.435284 7.538665 4.812261 14 6 0 2.942110 7.316138 5.145047 15 6 0 2.031346 8.100129 4.136880 16 6 0 1.214605 7.398315 3.245235 17 6 0 0.449515 8.102267 2.327013 18 6 0 0.413407 9.500361 2.323211 19 6 0 1.258640 10.157755 3.183343 20 6 0 2.072208 9.492246 4.052194 21 6 0 2.592116 7.835283 6.479893 22 6 0 2.219591 7.112607 7.602422 23 6 0 1.741280 5.491678 9.351181 24 6 0 1.635961 6.830640 9.731971 25 6 0 1.261840 7.311126 11.071244 26 6 0 1.077536 6.430506 12.144872 27 6 0 0.721802 6.905799 13.396502 28 6 0 0.545360 8.281331 13.594109 29 6 0 0.730384 9.170806 12.527601 30 6 0 1.085635 8.685402 11.280065 31 6 0 0.178230 8.775237 14.884802 32 1 0 5.305174 7.926660 0.468059 33 1 0 4.782729 5.062413 3.441054 34 1 0 1.208762 6.315876 3.197522 35 1 0 -0.322756 10.007358 1.701590 36 1 0 2.609461 8.912072 6.611833 37 1 0 1.565878 4.610388 9.952666 38 1 0 1.217524 5.362501 12.014333 39 1 0 0.581541 6.219780 14.224743 40 1 0 0.593803 10.235458 12.683866 41 1 0 1.231300 9.364592 10.447520 42 1 0 4.695956 8.585606 4.955317 43 1 0 5.025384 6.916162 5.490399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044423 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793917 4.937795 4.250108 0.000000 5 H 2.766523 4.447739 4.573941 0.966053 0.000000 6 N 6.839403 5.609374 5.608310 4.199964 4.789696 7 N 6.513640 5.387081 3.607441 4.009777 4.663036 8 N 5.314753 5.451225 3.712501 2.862720 3.644886 9 N 2.599491 7.611142 4.763094 4.200319 4.221984 10 N 9.349517 14.562077 11.585656 11.715981 11.600900 11 C 7.264648 5.457183 4.844333 4.599707 5.189317 12 C 5.574922 5.578734 4.981186 3.041976 3.758341 13 C 4.282061 5.815502 3.000070 2.350456 3.197538 14 C 3.332840 4.913519 2.865215 1.408803 1.947182 15 C 4.526941 3.619690 2.368459 2.463276 2.521468 16 C 5.023671 2.345037 3.635333 2.784940 2.488569 17 C 6.306609 1.340956 4.102605 4.171720 3.818076 18 C 7.043365 2.370151 3.637263 5.062988 4.819828 19 C 6.683121 3.599119 2.371174 4.857606 4.804451 20 C 5.541536 4.087046 1.361266 3.763918 3.875386 21 C 2.813737 5.805955 2.887470 2.392199 2.670268 22 C 1.773148 6.638379 4.201110 2.865218 2.953943 23 C 1.694096 8.362492 6.627783 4.439380 4.342290 24 C 2.558931 8.502472 6.089804 4.897451 4.840104 25 C 3.991686 9.722567 7.087048 6.355652 6.275165 26 C 4.686114 10.801768 8.442608 7.307142 7.196191 27 C 6.063742 11.973219 9.452669 8.645465 8.526683 28 C 6.766693 12.176298 9.303001 9.133315 9.029855 29 C 6.312500 11.236275 8.095373 8.398219 8.321562 30 C 5.002895 9.982746 6.897272 7.014638 6.953403 31 C 8.191108 13.483033 10.544380 10.557653 10.447088 32 H 8.308200 5.747781 5.412505 5.616846 6.145424 33 H 5.014527 5.958686 5.580541 2.736387 3.448439 34 H 4.733132 2.553314 4.532434 2.435159 1.993160 35 H 8.021282 2.603371 4.540904 6.104241 5.796569 36 H 3.761008 6.100447 2.220365 3.374401 3.635078 37 H 2.427600 9.123031 7.695487 5.212373 5.070597 38 H 4.398886 10.842721 8.830568 7.153501 7.031773 39 H 6.753510 12.832565 10.480757 9.432422 9.299196 40 H 7.146530 11.590322 8.223514 9.028037 8.963717 41 H 4.949883 9.308787 5.951856 6.578059 6.548201 42 H 4.945004 6.221269 2.334585 3.301992 4.058879 43 H 3.936794 6.708358 3.895767 2.527645 3.468805 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017946 6.940925 6.044017 0.000000 10 N 15.575962 14.365567 13.544906 7.600332 0.000000 11 C 1.358544 1.319559 2.078147 8.015658 15.527012 12 C 1.317695 2.206788 1.347872 6.809324 14.336738 13 C 3.591906 2.425584 1.438860 4.691789 12.129400 14 C 4.341751 3.388260 2.480089 3.777723 11.368105 15 C 4.474861 3.300374 2.944824 4.634340 12.039744 16 C 4.437257 3.837734 3.545862 5.558537 12.881845 17 C 5.136497 4.459591 4.534887 6.598054 13.661040 18 C 5.853417 4.691750 5.037054 6.836105 13.625070 19 C 5.823282 4.212231 4.584691 6.115833 12.862531 20 C 5.181570 3.488523 3.577062 5.029424 12.086493 21 C 5.770216 4.601877 3.773311 2.380753 9.926273 22 C 6.750610 5.847214 4.862600 1.337732 8.896222 23 C 8.485804 7.990988 6.839173 2.305470 7.769514 24 C 8.884960 8.033609 7.020287 1.343067 6.858937 25 C 10.306199 9.338449 8.381656 2.436502 5.387972 26 C 11.306116 10.505998 9.469037 3.717192 4.829528 27 C 12.623491 11.725348 10.734534 4.856940 3.506739 28 C 13.028520 11.907110 11.033755 5.057763 2.591641 29 C 12.177319 10.895686 10.121424 4.210636 3.510944 30 C 10.808414 9.576062 8.771615 2.826112 4.832438 31 C 14.431946 13.256998 12.414965 6.455606 1.161741 32 H 2.150369 2.097922 3.120158 8.961881 16.437369 33 H 2.148338 3.233172 2.134727 6.601576 14.036568 34 H 4.236335 4.185598 3.656752 5.769389 13.120884 35 H 6.702199 5.604471 6.056179 7.739856 14.258104 36 H 6.277381 4.756742 4.185049 2.555998 9.717104 37 H 9.207338 8.891462 7.687831 3.342600 7.710705 38 H 11.154270 10.566760 9.443463 4.076707 5.629265 39 H 13.424410 12.632374 11.593590 5.821895 3.485341 40 H 12.673357 11.239207 10.571546 4.848524 3.492457 41 H 10.207779 8.825273 8.126149 2.457647 5.653617 42 H 4.201815 2.486911 2.048606 4.798903 12.003056 43 H 3.982993 3.226749 2.077900 4.591156 11.859495 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519506 0.000000 14 C 4.318504 3.263395 1.545909 0.000000 15 C 4.168200 3.763412 2.559355 1.568609 0.000000 16 C 4.316692 3.943872 3.584417 2.569107 1.398084 17 C 4.808768 4.940542 4.730799 3.843481 2.403708 18 C 5.218546 5.711263 5.120460 4.373548 2.804955 19 C 5.039355 5.534000 4.427649 3.841503 2.395858 20 C 4.518440 4.643618 3.158845 2.585827 1.395289 21 C 5.670177 4.648334 2.503247 1.474388 2.423699 22 C 6.838036 5.534472 3.588289 2.569464 3.608409 23 C 8.841066 7.206433 5.661238 4.739431 5.837558 24 C 9.034314 7.626092 5.704477 4.793913 5.750910 25 C 10.395037 9.050553 7.021210 6.159801 7.021401 26 C 11.506847 10.022552 8.140619 7.297844 8.235614 27 C 12.770224 11.344142 9.374416 8.554803 9.427721 28 C 13.031840 11.782033 9.633479 8.835307 9.574976 29 C 12.066978 10.973454 8.713015 7.926766 8.558215 30 C 10.725134 9.603356 7.373442 6.554374 7.229246 31 C 14.404083 13.189654 11.004894 10.228920 10.927380 32 H 1.081415 3.128938 4.447397 5.275512 4.920192 33 H 3.145850 1.080363 2.851798 3.372054 4.157162 34 H 4.448922 3.697202 3.809598 2.792467 2.177750 35 H 6.026425 6.681168 6.197553 5.455219 3.887153 36 H 5.950042 5.257987 2.908322 2.192970 2.668119 37 H 9.670167 7.927712 6.575109 5.685798 6.798405 38 H 11.481753 9.858385 8.182879 7.346971 8.379211 39 H 13.640849 12.131845 10.256004 9.445377 10.363523 40 H 12.454837 11.512229 9.164706 8.418477 8.926205 41 H 10.014512 9.054480 6.734661 5.936266 6.485608 42 H 3.735501 3.333863 1.088347 2.173367 2.829430 43 H 4.103985 2.775295 1.093435 2.149251 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398565 0.000000 19 C 2.760485 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542808 4.680645 4.979685 4.247267 2.984887 22 C 4.480704 5.651773 6.069080 5.452028 4.276507 23 C 6.418351 7.604129 8.199094 7.749029 6.647805 24 C 6.525147 7.606451 7.969427 7.355039 6.287632 25 C 7.826638 8.817447 9.057631 8.385839 7.394663 26 C 8.953155 9.978956 10.311649 9.707430 8.709481 27 C 10.175149 11.137292 11.377374 10.731824 9.789249 28 C 10.408016 11.268927 11.337398 10.602537 9.738876 29 C 9.462479 10.260247 10.214629 9.411072 8.586986 30 C 8.138287 8.994545 9.018940 8.231322 7.339376 31 C 11.766457 12.578734 12.584700 11.832277 11.020283 32 H 4.972384 5.202304 5.463287 5.359570 5.074362 33 H 4.269226 5.409117 6.327395 6.200655 5.229133 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395076 36 H 3.946019 4.866296 4.853969 3.889857 2.678991 37 H 7.272246 8.461092 9.135021 8.757363 7.674925 38 H 9.002313 10.096550 10.568175 10.049007 9.010046 39 H 11.060710 12.046459 12.346535 11.742173 10.789433 40 H 9.875350 10.575242 10.388267 9.524074 8.788845 41 H 7.465885 8.255137 8.166503 7.307402 6.451636 42 H 4.056334 5.017356 5.109304 4.174528 2.919191 43 H 4.449187 5.687920 6.162751 5.478941 4.174432 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802723 2.431944 0.000000 24 C 3.535470 2.226007 1.396034 0.000000 25 C 4.808834 3.604085 2.549288 1.471220 0.000000 26 C 6.029871 4.733224 3.021037 2.508793 1.400763 27 C 7.225061 5.988114 4.404963 3.777582 2.421313 28 C 7.416215 6.330030 5.216783 4.267321 2.796335 29 C 6.467181 5.541778 4.964628 3.756593 2.421122 30 C 5.102337 4.157475 3.788184 2.477822 1.401175 31 C 8.795047 7.743678 6.621619 5.697202 4.226234 32 H 6.596300 7.815538 9.876251 10.024193 11.364637 33 H 4.660701 5.299995 6.660652 7.252889 8.699033 34 H 3.872496 4.589084 6.231404 6.568599 7.936551 35 H 6.003880 7.047193 9.119641 8.855232 9.877806 36 H 1.084980 2.090774 4.467310 3.874961 4.925998 37 H 4.849048 3.494580 1.081306 2.232294 2.938986 38 H 6.215640 4.850976 2.717238 2.745851 2.165299 39 H 8.163024 6.880079 5.062285 4.655100 3.405641 40 H 6.945745 6.181947 5.909902 4.625210 3.405663 41 H 4.464602 3.760684 4.057278 2.663959 2.146320 42 H 2.704341 3.912707 6.134014 5.938005 7.128957 43 H 2.782925 3.517343 5.264991 5.430141 6.742855 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450572 1.429900 2.453109 3.718277 32 H 12.508372 13.754785 13.966918 12.957976 11.630979 33 H 9.558064 10.908719 11.463038 10.764094 9.393862 34 H 8.949046 10.227626 10.601515 9.768819 8.423616 35 H 11.127302 12.144206 12.048436 10.909236 9.771301 36 H 6.254558 7.322577 7.308251 6.212421 4.915874 37 H 2.890860 4.223906 5.270425 5.303371 4.312582 38 H 1.085021 2.130235 3.386306 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873210 3.397792 2.148303 1.084273 42 H 8.332295 9.479940 9.588992 8.567830 7.283325 43 H 7.752637 9.001522 9.359723 8.547084 7.223023 31 32 33 34 35 31 C 0.000000 32 H 15.324755 0.000000 33 H 12.881996 4.161197 0.000000 34 H 11.987617 5.179303 3.795223 0.000000 35 H 13.250139 6.125724 7.317390 4.267364 0.000000 36 H 8.623898 6.781140 5.440294 4.512173 5.823061 37 H 6.602840 10.720903 7.276919 6.976259 10.038649 38 H 4.578918 12.514002 9.289879 8.868210 11.414895 39 H 2.669963 14.644879 11.630882 11.045462 13.114605 40 H 2.673773 13.294868 11.390218 10.282608 11.022818 41 H 4.598453 10.874453 8.956113 7.864963 8.906152 42 H 10.910567 4.576116 3.835806 4.516861 6.147812 43 H 10.733399 5.130623 2.774001 4.492686 7.246597 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612409 2.222047 0.000000 39 H 8.325701 4.670086 2.454651 0.000000 40 H 6.533285 6.328175 4.958126 4.301177 0.000000 41 H 4.100804 4.791584 4.297887 4.957766 2.483154 42 H 2.684043 7.111487 8.503976 10.413828 8.903940 43 H 3.328356 6.098901 7.712027 9.824533 9.077588 41 42 43 41 H 0.000000 42 H 6.540257 0.000000 43 H 6.705440 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179569 0.0584191 0.0553544 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3546010592 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= -0.000059 0.000035 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3023. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2612 2477. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3023. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2435 2001. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 6 cycles NFock= 6 Conv=0.15D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000356 -0.000000060 0.000000013 2 9 -0.000000576 -0.000000178 0.000000294 3 9 -0.000000491 0.000000099 -0.000000051 4 8 -0.000000106 0.000000020 -0.000000117 5 1 0.000000026 -0.000000010 0.000000042 6 7 -0.000000339 0.000000336 -0.000000310 7 7 -0.000000681 0.000000343 -0.000000365 8 7 -0.000000242 0.000000277 -0.000000233 9 7 0.000000201 -0.000000081 -0.000000007 10 7 0.000000855 -0.000000322 0.000000292 11 6 -0.000000585 0.000000383 -0.000000326 12 6 -0.000000465 0.000000305 -0.000000423 13 6 -0.000000225 0.000000217 -0.000000238 14 6 -0.000000052 0.000000148 -0.000000145 15 6 -0.000000349 -0.000000028 0.000000110 16 6 -0.000000412 -0.000000050 0.000000071 17 6 -0.000000587 -0.000000193 0.000000155 18 6 -0.000000712 -0.000000111 0.000000239 19 6 -0.000000659 0.000000022 0.000000128 20 6 -0.000000527 0.000000031 0.000000003 21 6 -0.000000115 0.000000088 -0.000000105 22 6 0.000000048 0.000000042 0.000000087 23 6 0.000000451 -0.000000012 0.000000003 24 6 0.000000440 -0.000000137 0.000000105 25 6 0.000000486 -0.000000150 0.000000079 26 6 0.000000729 -0.000000170 0.000000061 27 6 0.000000790 -0.000000273 0.000000154 28 6 0.000000685 -0.000000238 0.000000187 29 6 0.000000497 -0.000000161 0.000000139 30 6 0.000000384 -0.000000181 0.000000124 31 6 0.000000776 -0.000000273 0.000000271 32 1 -0.000000759 0.000000382 -0.000000342 33 1 -0.000000146 0.000000314 -0.000000315 34 1 -0.000000293 -0.000000062 0.000000111 35 1 -0.000000842 -0.000000197 0.000000314 36 1 -0.000000158 0.000000064 -0.000000038 37 1 0.000000647 -0.000000067 0.000000009 38 1 0.000000786 -0.000000129 0.000000095 39 1 0.000000961 -0.000000239 0.000000166 40 1 0.000000388 -0.000000214 0.000000211 41 1 0.000000228 -0.000000130 0.000000137 42 1 -0.000000322 0.000000281 -0.000000274 43 1 -0.000000091 0.000000314 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000961 RMS 0.000000342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000022 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 31 DE= 1.05D-11 DEPred=-9.63D-12 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00330 0.00465 0.00480 0.00953 Eigenvalues --- 0.01247 0.01507 0.01544 0.01713 0.01796 Eigenvalues --- 0.01831 0.01875 0.01944 0.02031 0.02059 Eigenvalues --- 0.02073 0.02075 0.02138 0.02143 0.02176 Eigenvalues --- 0.02179 0.02185 0.02209 0.02216 0.02223 Eigenvalues --- 0.02296 0.02302 0.02398 0.02490 0.02507 Eigenvalues --- 0.02539 0.03093 0.03906 0.04771 0.04871 Eigenvalues --- 0.05536 0.06152 0.06429 0.07245 0.07406 Eigenvalues --- 0.07931 0.08218 0.09463 0.12723 0.12884 Eigenvalues --- 0.15566 0.15631 0.15827 0.15964 0.15985 Eigenvalues --- 0.15997 0.16001 0.16006 0.16010 0.16127 Eigenvalues --- 0.16288 0.16573 0.19200 0.20894 0.22037 Eigenvalues --- 0.22562 0.22947 0.23342 0.23576 0.23800 Eigenvalues --- 0.23909 0.24423 0.24469 0.24802 0.24910 Eigenvalues --- 0.25066 0.25134 0.25225 0.25876 0.26242 Eigenvalues --- 0.27327 0.28421 0.32042 0.33528 0.34258 Eigenvalues --- 0.34404 0.34685 0.34955 0.35233 0.35329 Eigenvalues --- 0.35368 0.35390 0.35460 0.35538 0.35698 Eigenvalues --- 0.35858 0.35942 0.36374 0.36810 0.39616 Eigenvalues --- 0.40287 0.40692 0.40997 0.41831 0.42465 Eigenvalues --- 0.43428 0.43787 0.44671 0.45521 0.45726 Eigenvalues --- 0.46336 0.46693 0.46802 0.47403 0.49056 Eigenvalues --- 0.49428 0.51171 0.51720 0.52420 0.52595 Eigenvalues --- 0.53965 0.54177 0.54462 0.55785 0.57027 Eigenvalues --- 0.60278 0.66492 1.26839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-8.47595628D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.13650260D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 0.00000 0.00000 0.00000 0.00000 3.35076 R2 3.20138 -0.00000 0.00000 -0.00000 -0.00000 3.20138 R3 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R4 2.57242 0.00000 0.00000 0.00000 0.00000 2.57242 R5 1.82558 -0.00000 0.00000 -0.00000 -0.00000 1.82558 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49008 -0.00000 0.00000 -0.00000 -0.00000 2.49008 R9 2.55144 0.00000 0.00000 0.00000 0.00000 2.55144 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.54711 0.00000 0.00000 0.00000 0.00000 2.54711 R12 2.71905 0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.52795 -0.00000 0.00000 -0.00000 -0.00000 2.52795 R14 2.53803 -0.00000 0.00000 0.00000 0.00000 2.53803 R15 2.19537 0.00000 0.00000 0.00000 0.00000 2.19537 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R18 2.92134 -0.00000 0.00000 -0.00000 -0.00000 2.92134 R19 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.96424 -0.00000 0.00000 -0.00000 -0.00000 2.96424 R22 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R23 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R24 2.63671 0.00000 0.00000 0.00000 0.00000 2.63671 R25 2.62124 -0.00000 0.00000 -0.00000 -0.00000 2.62124 R26 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R27 2.64291 0.00000 0.00000 0.00000 0.00000 2.64291 R28 2.59548 0.00000 0.00000 -0.00000 -0.00000 2.59548 R29 2.05746 0.00000 0.00000 0.00000 0.00000 2.05746 R30 2.57703 0.00000 0.00000 -0.00000 -0.00000 2.57703 R31 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R32 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R33 2.63812 -0.00000 0.00000 -0.00000 -0.00000 2.63812 R34 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R35 2.78020 -0.00000 0.00000 0.00000 0.00000 2.78020 R36 2.64706 -0.00000 0.00000 -0.00000 -0.00000 2.64706 R37 2.64784 -0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.61782 0.00000 0.00000 -0.00000 -0.00000 2.61782 R39 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.64753 0.00000 0.00000 0.00000 0.00000 2.64753 R43 2.70212 0.00000 0.00000 0.00000 0.00000 2.70212 R44 2.61723 0.00000 0.00000 -0.00000 -0.00000 2.61723 R45 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 A1 1.55421 -0.00000 0.00000 -0.00000 -0.00000 1.55421 A2 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A3 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A4 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A5 1.91558 -0.00000 0.00000 -0.00000 -0.00000 1.91558 A6 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A7 2.25807 0.00000 0.00000 0.00000 0.00000 2.25807 A8 1.95948 0.00000 0.00000 0.00000 0.00000 1.95948 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.15028 -0.00000 0.00000 -0.00000 -0.00000 2.15028 A11 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A12 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A13 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87629 0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.91160 0.00000 0.00000 0.00000 0.00000 1.91160 A18 1.91933 0.00000 0.00000 0.00000 0.00000 1.91933 A19 1.88158 0.00000 0.00000 -0.00000 -0.00000 1.88158 A20 1.91439 -0.00000 0.00000 -0.00000 -0.00000 1.91439 A21 1.83800 -0.00000 0.00000 -0.00000 -0.00000 1.83800 A22 1.94668 0.00000 0.00000 -0.00000 -0.00000 1.94668 A23 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A24 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A25 1.95357 0.00000 0.00000 0.00000 0.00000 1.95357 A26 1.84219 -0.00000 0.00000 -0.00000 -0.00000 1.84219 A27 2.09232 -0.00000 0.00000 0.00000 0.00000 2.09232 A28 2.11843 0.00000 0.00000 -0.00000 -0.00000 2.11843 A29 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A30 2.08248 0.00000 0.00000 -0.00000 -0.00000 2.08248 A31 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A32 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 A33 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 A34 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A35 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A36 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 A37 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07661 A38 2.15408 -0.00000 0.00000 -0.00000 -0.00000 2.15408 A39 2.13241 -0.00000 0.00000 -0.00000 -0.00000 2.13241 A40 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06735 A41 2.11107 0.00000 0.00000 0.00000 0.00000 2.11107 A42 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A43 2.23121 0.00000 0.00000 0.00000 0.00000 2.23121 A44 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 A45 2.00785 0.00000 0.00000 -0.00000 -0.00000 2.00785 A46 1.96540 -0.00000 0.00000 -0.00000 -0.00000 1.96540 A47 2.18980 -0.00000 0.00000 -0.00000 -0.00000 2.18979 A48 2.12684 0.00000 0.00000 0.00000 0.00000 2.12684 A49 1.94506 0.00000 0.00000 0.00000 0.00000 1.94506 A50 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23666 A52 2.00057 -0.00000 0.00000 -0.00000 -0.00000 2.00057 A53 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A54 2.19042 0.00000 0.00000 0.00000 0.00000 2.19042 A55 2.12452 -0.00000 0.00000 0.00000 0.00000 2.12452 A56 2.08055 -0.00000 0.00000 -0.00000 -0.00000 2.08055 A57 2.07811 0.00000 0.00000 -0.00000 -0.00000 2.07811 A58 2.10668 0.00000 0.00000 0.00000 0.00000 2.10668 A59 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A60 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 A61 2.09060 -0.00000 0.00000 0.00000 0.00000 2.09060 A62 2.10153 0.00000 0.00000 -0.00000 -0.00000 2.10153 A63 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A64 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A65 2.09307 0.00000 0.00000 0.00000 0.00000 2.09307 A66 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A67 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A68 2.09076 0.00000 0.00000 0.00000 0.00000 2.09077 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10627 0.00000 0.00000 0.00000 0.00000 2.10627 A71 2.07493 0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A73 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D4 3.12942 -0.00000 0.00000 0.00000 0.00000 3.12942 D5 -2.88582 -0.00000 0.00000 -0.00000 -0.00000 -2.88582 D6 -0.79290 0.00000 0.00000 0.00000 0.00000 -0.79290 D7 1.26886 -0.00000 0.00000 -0.00000 -0.00000 1.26886 D8 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D9 3.13751 0.00000 0.00000 0.00000 0.00000 3.13751 D10 -0.00589 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D11 3.13453 0.00000 0.00000 0.00000 0.00000 3.13453 D12 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D13 -3.10350 -0.00000 0.00000 -0.00000 -0.00000 -3.10350 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00115 D15 -3.13355 0.00000 0.00000 0.00000 0.00000 -3.13355 D16 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D17 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D18 3.10104 0.00000 0.00000 0.00000 0.00000 3.10104 D19 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D20 1.78462 -0.00000 0.00000 -0.00000 -0.00000 1.78462 D21 -0.32919 -0.00000 0.00000 -0.00000 -0.00000 -0.32919 D22 -2.40821 -0.00000 0.00000 -0.00000 -0.00000 -2.40821 D23 -1.30472 0.00000 0.00000 -0.00000 -0.00000 -1.30472 D24 2.86466 0.00000 0.00000 -0.00000 -0.00000 2.86466 D25 0.78565 0.00000 0.00000 -0.00000 -0.00000 0.78564 D26 0.01000 -0.00000 0.00000 -0.00000 -0.00000 0.01000 D27 -3.08264 -0.00000 0.00000 -0.00000 -0.00000 -3.08264 D28 -0.01228 -0.00000 0.00000 0.00000 0.00000 -0.01228 D29 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D30 1.14398 0.00000 0.00000 0.00000 0.00000 1.14398 D31 -0.96065 0.00000 0.00000 0.00000 0.00000 -0.96065 D32 -3.00860 0.00000 0.00000 0.00000 0.00000 -3.00859 D33 -3.05028 -0.00000 0.00000 0.00000 0.00000 -3.05028 D34 1.12827 -0.00000 0.00000 0.00000 0.00000 1.12827 D35 -0.91968 0.00000 0.00000 0.00000 0.00000 -0.91967 D36 -0.96376 -0.00000 0.00000 0.00000 0.00000 -0.96376 D37 -3.06839 -0.00000 0.00000 0.00000 0.00000 -3.06839 D38 1.16685 0.00000 0.00000 0.00000 0.00000 1.16685 D39 -0.05642 -0.00000 0.00000 0.00000 0.00000 -0.05642 D40 -3.13172 -0.00000 0.00000 0.00000 0.00000 -3.13172 D41 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 D42 -1.09328 -0.00000 0.00000 0.00000 0.00000 -1.09328 D43 -2.18576 0.00000 0.00000 0.00000 0.00000 -2.18576 D44 1.02212 0.00000 0.00000 0.00000 0.00000 1.02213 D45 0.09828 -0.00000 0.00000 -0.00000 -0.00000 0.09828 D46 -3.02620 -0.00000 0.00000 -0.00000 -0.00000 -3.02620 D47 -1.96280 -0.00000 0.00000 -0.00000 -0.00000 -1.96280 D48 1.19591 -0.00000 0.00000 -0.00000 -0.00000 1.19590 D49 2.22108 -0.00000 0.00000 -0.00000 -0.00000 2.22107 D50 -0.90340 -0.00000 0.00000 -0.00000 -0.00000 -0.90340 D51 -3.10213 -0.00000 0.00000 0.00000 0.00000 -3.10213 D52 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D53 -0.02502 -0.00000 0.00000 -0.00000 -0.00000 -0.02502 D54 3.03977 0.00000 0.00000 -0.00000 -0.00000 3.03977 D55 0.06413 -0.00000 0.00000 0.00000 0.00000 0.06413 D56 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01197 -0.00000 0.00000 0.00000 0.00000 -3.01197 D58 0.08240 0.00000 0.00000 0.00000 0.00000 0.08241 D59 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D60 -0.06776 -0.00000 0.00000 -0.00000 -0.00000 -0.06776 D61 0.07526 -0.00000 0.00000 -0.00000 -0.00000 0.07526 D62 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D63 -3.10994 0.00000 0.00000 0.00000 0.00000 -3.10994 D64 0.10789 0.00000 0.00000 0.00000 0.00000 0.10789 D65 0.10167 0.00000 0.00000 0.00000 0.00000 0.10167 D66 -2.96368 0.00000 0.00000 0.00000 0.00000 -2.96368 D67 -0.04347 -0.00000 0.00000 -0.00000 -0.00000 -0.04347 D68 3.01822 -0.00000 0.00000 -0.00000 -0.00000 3.01821 D69 3.04514 0.00000 0.00000 0.00000 0.00000 3.04514 D70 -0.04804 -0.00000 0.00000 -0.00000 -0.00000 -0.04804 D71 0.08354 -0.00000 0.00000 0.00000 0.00000 0.08354 D72 -3.11354 -0.00000 0.00000 0.00000 0.00000 -3.11354 D73 -3.07487 -0.00000 0.00000 0.00000 0.00000 -3.07486 D74 0.01123 -0.00000 0.00000 0.00000 0.00000 0.01124 D75 0.00900 0.00000 0.00000 0.00000 0.00000 0.00900 D76 3.13834 0.00000 0.00000 0.00000 0.00000 3.13835 D77 -3.12208 0.00000 0.00000 -0.00000 -0.00000 -3.12208 D78 0.00727 -0.00000 0.00000 -0.00000 -0.00000 0.00727 D79 -3.05995 -0.00000 0.00000 -0.00004 -0.00004 -3.05999 D80 0.08101 -0.00000 0.00000 -0.00004 -0.00004 0.08097 D81 0.09448 -0.00000 0.00000 -0.00004 -0.00004 0.09444 D82 -3.04774 -0.00000 0.00000 -0.00004 -0.00004 -3.04779 D83 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D84 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01062 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.13033 -0.00000 0.00000 -0.00000 -0.00000 -3.13034 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D89 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00331 D90 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D91 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D92 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D93 3.13277 -0.00000 0.00000 0.00000 0.00000 3.13277 D94 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00613 D95 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00129 D96 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D97 3.13762 0.00000 0.00000 0.00000 0.00000 3.13763 D98 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D99 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D100 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D101 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D102 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D103 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D104 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D105 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D106 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.999461D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190764 5.343901 7.724501 2 9 0 -0.329448 7.413394 1.480341 3 9 0 2.979694 10.161962 4.814411 4 8 0 2.742712 5.924900 5.047978 5 1 0 1.793279 5.749212 5.016852 6 7 0 5.123519 6.102793 1.592572 7 7 0 4.904814 8.157565 2.514438 8 7 0 4.748802 7.196861 3.450203 9 7 0 1.894989 7.712880 8.752999 10 7 0 -0.120241 9.175078 15.933936 11 6 0 5.127305 7.450662 1.422640 12 6 0 4.877237 5.981670 2.881367 13 6 0 4.435288 7.538673 4.812258 14 6 0 2.942116 7.316137 5.145048 15 6 0 2.031345 8.100122 4.136883 16 6 0 1.214604 7.398303 3.245242 17 6 0 0.449508 8.102250 2.327021 18 6 0 0.413392 9.500344 2.323219 19 6 0 1.258625 10.157744 3.183347 20 6 0 2.072201 9.492239 4.052195 21 6 0 2.592121 7.835282 6.479893 22 6 0 2.219598 7.112606 7.602423 23 6 0 1.741288 5.491677 9.351183 24 6 0 1.635964 6.830639 9.731971 25 6 0 1.261840 7.311126 11.071243 26 6 0 1.077488 6.430503 12.144861 27 6 0 0.721753 6.905797 13.396490 28 6 0 0.545357 8.281334 13.594106 29 6 0 0.730428 9.170812 12.527608 30 6 0 1.085679 8.685407 11.280073 31 6 0 0.178227 8.775242 14.884798 32 1 0 5.305164 7.926677 0.468054 33 1 0 4.782744 5.062424 3.441048 34 1 0 1.208766 6.315865 3.197531 35 1 0 -0.322777 10.007337 1.701601 36 1 0 2.609462 8.912071 6.611832 37 1 0 1.565892 4.610387 9.952669 38 1 0 1.217437 5.362494 12.014314 39 1 0 0.581454 6.219776 14.224722 40 1 0 0.593882 10.235467 12.683881 41 1 0 1.231380 9.364599 10.447537 42 1 0 4.695956 8.585614 4.955314 43 1 0 5.025393 6.916171 5.490394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044416 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793918 4.937795 4.250108 0.000000 5 H 2.766520 4.447739 4.573941 0.966053 0.000000 6 N 6.839410 5.609378 5.608305 4.199967 4.789699 7 N 6.513642 5.387082 3.607433 4.009777 4.663035 8 N 5.314757 5.451227 3.712497 2.862721 3.644887 9 N 2.599491 7.611134 4.763094 4.200320 4.221982 10 N 9.349518 14.562064 11.585654 11.715982 11.600899 11 C 7.264652 5.457185 4.844326 4.599708 5.189319 12 C 5.574929 5.578735 4.981182 3.041977 3.758342 13 C 4.282064 5.815503 3.000068 2.350456 3.197537 14 C 3.332841 4.913519 2.865214 1.408803 1.947182 15 C 4.526938 3.619690 2.368458 2.463276 2.521468 16 C 5.023666 2.345037 3.635333 2.784940 2.488568 17 C 6.306604 1.340956 4.102605 4.171720 3.818075 18 C 7.043360 2.370151 3.637263 5.062988 4.819828 19 C 6.683117 3.599119 2.371174 4.857606 4.804451 20 C 5.541534 4.087046 1.361266 3.763918 3.875386 21 C 2.813738 5.805952 2.887470 2.392200 2.670268 22 C 1.773148 6.638373 4.201110 2.865219 2.953942 23 C 1.694096 8.362481 6.627783 4.439381 4.342287 24 C 2.558931 8.502461 6.089805 4.897452 4.840101 25 C 3.991686 9.722554 7.087048 6.355653 6.275162 26 C 4.686114 10.801737 8.442610 7.307143 7.196181 27 C 6.063742 11.973190 9.452671 8.645466 8.526675 28 C 6.766694 12.176285 9.303000 9.133316 9.029853 29 C 6.312501 11.236279 8.095368 8.398220 8.321566 30 C 5.002896 9.982753 6.897267 7.014639 6.953408 31 C 8.191109 13.483020 10.544378 10.557654 10.447087 32 H 8.308203 5.747785 5.412498 5.616848 6.145425 33 H 5.014536 5.958686 5.580538 2.736389 3.448441 34 H 4.733127 2.553314 4.532434 2.435159 1.993158 35 H 8.021275 2.603371 4.540904 6.104241 5.796569 36 H 3.761008 6.100444 2.220366 3.374402 3.635079 37 H 2.427599 9.123020 7.695487 5.212373 5.070593 38 H 4.398887 10.842676 8.830575 7.153502 7.031758 39 H 6.753510 12.832525 10.480760 9.432423 9.299184 40 H 7.146531 11.590339 8.223507 9.028038 8.963726 41 H 4.949884 9.308812 5.951848 6.578061 6.548213 42 H 4.945006 6.221272 2.334584 3.301992 4.058879 43 H 3.936800 6.708359 3.895767 2.527644 3.468804 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017949 6.940925 6.044019 0.000000 10 N 15.575965 14.365565 13.544907 7.600331 0.000000 11 C 1.358544 1.319559 2.078147 8.015659 15.527011 12 C 1.317695 2.206788 1.347872 6.809328 14.336743 13 C 3.591906 2.425584 1.438860 4.691792 12.129402 14 C 4.341752 3.388258 2.480089 3.777723 11.368105 15 C 4.474861 3.300372 2.944823 4.634336 12.039739 16 C 4.437260 3.837734 3.545863 5.558532 12.881837 17 C 5.136499 4.459590 4.534887 6.598046 13.661029 18 C 5.853417 4.691748 5.037054 6.836097 13.625057 19 C 5.823280 4.212226 4.584689 6.115827 12.862521 20 C 5.181567 3.488518 3.577059 5.029421 12.086487 21 C 5.770217 4.601875 3.773311 2.380753 9.926273 22 C 6.750614 5.847214 4.862602 1.337732 8.896221 23 C 8.485811 7.990991 6.839178 2.305469 7.769516 24 C 8.884966 8.033611 7.020291 1.343067 6.858938 25 C 10.306204 9.338450 8.381660 2.436502 5.387973 26 C 11.306129 10.506009 9.469051 3.717193 4.829528 27 C 12.623504 11.725356 10.734545 4.856941 3.506740 28 C 13.028524 11.907109 11.033757 5.057763 2.591641 29 C 12.177315 10.895676 10.121418 4.210635 3.510944 30 C 10.808410 9.576052 8.771608 2.826110 4.832438 31 C 14.431950 13.256997 12.414967 6.455606 1.161741 32 H 2.150369 2.097922 3.120158 8.961881 16.437367 33 H 2.148338 3.233172 2.134727 6.601581 14.036576 34 H 4.236340 4.185600 3.656755 5.769383 13.120876 35 H 6.702200 5.604469 6.056179 7.739847 14.258087 36 H 6.277380 4.756739 4.185047 2.555998 9.717102 37 H 9.207345 8.891465 7.687836 3.342600 7.710708 38 H 11.154292 10.566779 9.443486 4.076710 5.629265 39 H 13.424427 12.632388 11.593607 5.821897 3.485341 40 H 12.673348 11.239190 10.571533 4.848522 3.492457 41 H 10.207768 8.825254 8.126132 2.457643 5.653617 42 H 4.201815 2.486911 2.048606 4.798905 12.003056 43 H 3.982993 3.226750 2.077900 4.591162 11.859502 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519506 0.000000 14 C 4.318503 3.263395 1.545909 0.000000 15 C 4.168199 3.763411 2.559355 1.568608 0.000000 16 C 4.316694 3.943873 3.584418 2.569107 1.398084 17 C 4.808769 4.940541 4.730800 3.843481 2.403708 18 C 5.218545 5.711262 5.120461 4.373548 2.804955 19 C 5.039351 5.533998 4.427649 3.841503 2.395858 20 C 4.518436 4.643615 3.158845 2.585827 1.395289 21 C 5.670177 4.648335 2.503248 1.474388 2.423697 22 C 6.838038 5.534476 3.588291 2.569465 3.608406 23 C 8.841071 7.206440 5.661243 4.739432 5.837554 24 C 9.034317 7.626098 5.704481 4.793913 5.750906 25 C 10.395039 9.050559 7.021214 6.159801 7.021396 26 C 11.506857 10.022567 8.140634 7.297847 8.235604 27 C 12.770233 11.344155 9.374429 8.554805 9.427712 28 C 13.031840 11.782038 9.633482 8.835307 9.574971 29 C 12.066970 10.973450 8.713008 7.926764 8.558214 30 C 10.725126 9.603352 7.373433 6.554372 7.229247 31 C 14.404083 13.189659 11.004896 10.228920 10.927374 32 H 1.081415 3.128938 4.447397 5.275512 4.920191 33 H 3.145850 1.080363 2.851798 3.372055 4.157162 34 H 4.448927 3.697205 3.809599 2.792467 2.177750 35 H 6.026425 6.681167 6.197554 5.455219 3.887153 36 H 5.950039 5.257986 2.908321 2.192970 2.668118 37 H 9.670172 7.927719 6.575113 5.685798 6.798401 38 H 11.481772 9.858409 8.182905 7.346976 8.379198 39 H 13.640863 12.131864 10.256023 9.445380 10.363511 40 H 12.454823 11.512220 9.164691 8.418474 8.926207 41 H 10.014497 9.054468 6.734642 5.936261 6.485614 42 H 3.735501 3.333863 1.088347 2.173367 2.829431 43 H 4.103985 2.775295 1.093435 2.149251 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398566 0.000000 19 C 2.760486 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542806 4.680642 4.979682 4.247265 2.984886 22 C 4.480699 5.651768 6.069075 5.452024 4.276505 23 C 6.418344 7.604119 8.199085 7.749022 6.647802 24 C 6.525139 7.606441 7.969417 7.355032 6.287628 25 C 7.826630 8.817436 9.057620 8.385831 7.394659 26 C 8.953137 9.978931 10.311624 9.707413 8.709473 27 C 10.175132 11.137268 11.377350 10.731807 9.789241 28 C 10.408008 11.268916 11.337385 10.602527 9.738871 29 C 9.462481 10.260249 10.214630 9.411071 8.586984 30 C 8.138291 8.994550 9.018943 8.231323 7.339375 31 C 11.766449 12.578723 12.584687 11.832267 11.020277 32 H 4.972386 5.202305 5.463286 5.359566 5.074357 33 H 4.269227 5.409116 6.327394 6.200654 5.229131 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395075 36 H 3.946017 4.866294 4.853966 3.889855 2.678990 37 H 7.272239 8.461083 9.135012 8.757357 7.674921 38 H 9.002286 10.096515 10.568141 10.048985 9.010036 39 H 11.060687 12.046426 12.346503 11.742151 10.789422 40 H 9.875359 10.575255 10.388277 9.524079 8.788846 41 H 7.465899 8.255157 8.166521 7.307412 6.451640 42 H 4.056336 5.017359 5.109306 4.174530 2.919192 43 H 4.449188 5.687920 6.162751 5.478941 4.174433 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802723 2.431944 0.000000 24 C 3.535471 2.226008 1.396034 0.000000 25 C 4.808834 3.604085 2.549288 1.471220 0.000000 26 C 6.029874 4.733225 3.021036 2.508793 1.400763 27 C 7.225062 5.988115 4.404963 3.777583 2.421313 28 C 7.416214 6.330030 5.216784 4.267321 2.796335 29 C 6.467178 5.541777 4.964630 3.756594 2.421122 30 C 5.102334 4.157474 3.788185 2.477821 1.401175 31 C 8.795046 7.743678 6.621620 5.697202 4.226234 32 H 6.596299 7.815539 9.876255 10.024195 11.364638 33 H 4.660703 5.300001 6.660662 7.252898 8.699041 34 H 3.872494 4.589080 6.231396 6.568592 7.936543 35 H 6.003876 7.047186 9.119630 8.855220 9.877791 36 H 1.084980 2.090774 4.467310 3.874961 4.925998 37 H 4.849048 3.494580 1.081306 2.232294 2.938987 38 H 6.215646 4.850980 2.717237 2.745852 2.165299 39 H 8.163027 6.880080 5.062284 4.655100 3.405641 40 H 6.945741 6.181944 5.909904 4.625210 3.405663 41 H 4.464596 3.760681 4.057280 2.663959 2.146320 42 H 2.704341 3.912708 6.134017 5.938008 7.128959 43 H 2.782927 3.517348 5.264999 5.430149 6.742863 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450572 1.429900 2.453109 3.718277 32 H 12.508381 13.754792 13.966918 12.957968 11.630971 33 H 9.558082 10.908735 11.463046 10.764093 9.393861 34 H 8.949027 10.227608 10.601508 9.768822 8.423620 35 H 11.127271 12.144176 12.048420 10.909237 9.771304 36 H 6.254561 7.322579 7.308249 6.212417 4.915869 37 H 2.890859 4.223906 5.270428 5.303375 4.312585 38 H 1.085021 2.130235 3.386305 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873209 3.397792 2.148303 1.084273 42 H 8.332310 9.479954 9.588993 8.567818 7.283312 43 H 7.752661 9.001543 9.359730 8.547076 7.223014 31 32 33 34 35 31 C 0.000000 32 H 15.324753 0.000000 33 H 12.882004 4.161197 0.000000 34 H 11.987609 5.179308 3.795225 0.000000 35 H 13.250122 6.125725 7.317389 4.267364 0.000000 36 H 8.623897 6.781137 5.440295 4.512171 5.823058 37 H 6.602843 10.720907 7.276928 6.976251 10.038638 38 H 4.578918 12.514019 9.289906 8.868182 11.414853 39 H 2.669963 14.644892 11.630904 11.045438 13.114564 40 H 2.673773 13.294853 11.390212 10.282617 11.022830 41 H 4.598453 10.874438 8.956103 7.864978 8.906172 42 H 10.910568 4.576116 3.835806 4.516864 6.147815 43 H 10.733406 5.130623 2.774000 4.492686 7.246598 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612415 2.222041 0.000000 39 H 8.325704 4.670084 2.454650 0.000000 40 H 6.533278 6.328179 4.958126 4.301177 0.000000 41 H 4.100795 4.791589 4.297887 4.957766 2.483154 42 H 2.684042 7.111489 8.504003 10.413848 8.903919 43 H 3.328357 6.098908 7.712067 9.824563 9.077570 41 42 43 41 H 0.000000 42 H 6.540230 0.000000 43 H 6.705415 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179568 0.0584191 0.0553545 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3547947623 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.000037 -0.000022 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1709 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1944 1828. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000265 -0.000000003 -0.000000029 2 9 -0.000000589 -0.000000185 0.000000285 3 9 -0.000000465 0.000000128 -0.000000066 4 8 -0.000000011 0.000000104 -0.000000061 5 1 -0.000000045 -0.000000018 0.000000025 6 7 -0.000000624 0.000000368 -0.000000392 7 7 -0.000000374 0.000000314 -0.000000275 8 7 -0.000000540 0.000000275 -0.000000310 9 7 0.000000191 -0.000000056 0.000000044 10 7 0.000000863 -0.000000332 0.000000268 11 6 -0.000000598 0.000000357 -0.000000353 12 6 -0.000000042 0.000000323 -0.000000276 13 6 -0.000000291 0.000000253 -0.000000271 14 6 -0.000000171 0.000000075 -0.000000058 15 6 -0.000000360 0.000000027 0.000000000 16 6 -0.000000410 -0.000000048 0.000000094 17 6 -0.000000584 -0.000000082 0.000000204 18 6 -0.000000693 -0.000000165 0.000000204 19 6 -0.000000714 -0.000000040 0.000000085 20 6 -0.000000555 -0.000000000 0.000000083 21 6 -0.000000058 -0.000000004 -0.000000055 22 6 0.000000164 0.000000009 -0.000000007 23 6 0.000000537 -0.000000068 0.000000042 24 6 0.000000328 -0.000000092 0.000000013 25 6 0.000000513 -0.000000141 0.000000111 26 6 0.000000703 -0.000000155 0.000000101 27 6 0.000000824 -0.000000225 0.000000155 28 6 0.000000690 -0.000000248 0.000000183 29 6 0.000000458 -0.000000198 0.000000168 30 6 0.000000396 -0.000000171 0.000000127 31 6 0.000000768 -0.000000273 0.000000269 32 1 -0.000000769 0.000000388 -0.000000357 33 1 -0.000000137 0.000000295 -0.000000316 34 1 -0.000000294 -0.000000045 0.000000088 35 1 -0.000000822 -0.000000199 0.000000317 36 1 -0.000000164 0.000000059 -0.000000041 37 1 0.000000653 -0.000000086 0.000000032 38 1 0.000000807 -0.000000146 0.000000087 39 1 0.000000967 -0.000000234 0.000000172 40 1 0.000000379 -0.000000217 0.000000211 41 1 0.000000209 -0.000000132 0.000000122 42 1 -0.000000321 0.000000281 -0.000000286 43 1 -0.000000084 0.000000307 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000967 RMS 0.000000342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000022 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 32 DE= 5.00D-12 DEPred=-4.00D-12 R=-1.25D+00 Trust test=-1.25D+00 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00087 0.00329 0.00461 0.00475 0.00947 Eigenvalues --- 0.01242 0.01506 0.01544 0.01718 0.01796 Eigenvalues --- 0.01830 0.01884 0.01941 0.02031 0.02069 Eigenvalues --- 0.02075 0.02077 0.02138 0.02143 0.02178 Eigenvalues --- 0.02179 0.02187 0.02209 0.02216 0.02233 Eigenvalues --- 0.02296 0.02302 0.02396 0.02490 0.02508 Eigenvalues --- 0.02540 0.03116 0.03910 0.04759 0.04873 Eigenvalues --- 0.05534 0.06154 0.06421 0.07242 0.07398 Eigenvalues --- 0.07928 0.08217 0.09455 0.12705 0.12879 Eigenvalues --- 0.15570 0.15634 0.15820 0.15966 0.15985 Eigenvalues --- 0.15997 0.16001 0.16006 0.16010 0.16125 Eigenvalues --- 0.16282 0.16570 0.19197 0.20919 0.22037 Eigenvalues --- 0.22536 0.22947 0.23342 0.23574 0.23783 Eigenvalues --- 0.23903 0.24427 0.24478 0.24792 0.24909 Eigenvalues --- 0.25063 0.25138 0.25218 0.25875 0.26205 Eigenvalues --- 0.27316 0.28423 0.32050 0.33509 0.34252 Eigenvalues --- 0.34412 0.34684 0.34954 0.35235 0.35328 Eigenvalues --- 0.35368 0.35388 0.35460 0.35538 0.35701 Eigenvalues --- 0.35857 0.35936 0.36369 0.36824 0.39563 Eigenvalues --- 0.40284 0.40705 0.40988 0.41831 0.42465 Eigenvalues --- 0.43433 0.43782 0.44661 0.45516 0.45715 Eigenvalues --- 0.46314 0.46690 0.46802 0.47368 0.49059 Eigenvalues --- 0.49327 0.51176 0.51723 0.52420 0.52612 Eigenvalues --- 0.53916 0.54097 0.54475 0.55771 0.57013 Eigenvalues --- 0.60284 0.66468 1.26834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.20011104D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.66134736D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 -0.00000 0.00000 -0.00000 -0.00000 3.35076 R2 3.20138 -0.00000 0.00000 -0.00000 -0.00000 3.20138 R3 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R4 2.57242 0.00000 0.00000 0.00000 0.00000 2.57242 R5 1.82558 0.00000 0.00000 0.00000 0.00000 1.82558 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49008 0.00000 0.00000 0.00000 0.00000 2.49008 R9 2.55144 0.00000 0.00000 -0.00000 -0.00000 2.55144 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.54711 0.00000 0.00000 0.00000 0.00000 2.54711 R12 2.71905 0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.52795 0.00000 0.00000 0.00000 0.00000 2.52795 R14 2.53803 -0.00000 0.00000 -0.00000 -0.00000 2.53803 R15 2.19537 -0.00000 0.00000 -0.00000 -0.00000 2.19537 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R18 2.92134 0.00000 0.00000 0.00000 0.00000 2.92134 R19 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R20 2.06629 -0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.96424 0.00000 0.00000 0.00000 0.00000 2.96424 R22 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R23 2.64200 0.00000 0.00000 -0.00000 -0.00000 2.64200 R24 2.63671 0.00000 0.00000 -0.00000 -0.00000 2.63671 R25 2.62124 0.00000 0.00000 0.00000 0.00000 2.62124 R26 2.04753 -0.00000 0.00000 -0.00000 -0.00000 2.04753 R27 2.64291 -0.00000 0.00000 -0.00000 -0.00000 2.64291 R28 2.59548 -0.00000 0.00000 0.00000 0.00000 2.59548 R29 2.05746 -0.00000 0.00000 -0.00000 -0.00000 2.05746 R30 2.57703 0.00000 0.00000 0.00000 0.00000 2.57703 R31 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R32 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R33 2.63812 -0.00000 0.00000 -0.00000 -0.00000 2.63812 R34 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R35 2.78020 0.00000 0.00000 -0.00000 -0.00000 2.78020 R36 2.64706 -0.00000 0.00000 -0.00000 -0.00000 2.64706 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.61782 0.00000 0.00000 0.00000 0.00000 2.61782 R39 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.64715 0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.64753 0.00000 0.00000 0.00000 0.00000 2.64753 R43 2.70212 0.00000 0.00000 0.00000 0.00000 2.70212 R44 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R45 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 A1 1.55421 0.00000 0.00000 0.00000 0.00000 1.55421 A2 1.89750 -0.00000 0.00000 -0.00000 -0.00000 1.89750 A3 1.78653 0.00000 0.00000 0.00000 0.00000 1.78653 A4 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A5 1.91558 -0.00000 0.00000 -0.00000 -0.00000 1.91558 A6 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A7 2.25807 0.00000 0.00000 0.00000 0.00000 2.25807 A8 1.95948 0.00000 0.00000 -0.00000 -0.00000 1.95948 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.15028 0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A12 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A13 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A14 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.91160 -0.00000 0.00000 -0.00000 -0.00000 1.91160 A18 1.91933 0.00000 0.00000 -0.00000 -0.00000 1.91933 A19 1.88158 -0.00000 0.00000 0.00000 0.00000 1.88158 A20 1.91439 0.00000 0.00000 0.00000 0.00000 1.91439 A21 1.83800 -0.00000 0.00000 0.00000 0.00000 1.83800 A22 1.94668 0.00000 0.00000 0.00000 0.00000 1.94668 A23 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A24 1.92891 0.00000 0.00000 -0.00000 -0.00000 1.92891 A25 1.95357 0.00000 0.00000 -0.00000 -0.00000 1.95357 A26 1.84219 -0.00000 0.00000 0.00000 0.00000 1.84219 A27 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A28 2.11843 -0.00000 0.00000 0.00000 0.00000 2.11843 A29 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A30 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A31 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A32 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 A33 2.06880 -0.00000 0.00000 -0.00000 -0.00000 2.06880 A34 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A35 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A36 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 A37 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A38 2.15408 -0.00000 0.00000 -0.00000 -0.00000 2.15408 A39 2.13241 0.00000 0.00000 0.00000 0.00000 2.13241 A40 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 A41 2.11107 -0.00000 0.00000 -0.00000 -0.00000 2.11107 A42 2.10378 -0.00000 0.00000 -0.00000 -0.00000 2.10378 A43 2.23121 0.00000 0.00000 -0.00000 -0.00000 2.23121 A44 2.04401 -0.00000 0.00000 0.00000 0.00000 2.04401 A45 2.00785 0.00000 0.00000 0.00000 0.00000 2.00785 A46 1.96540 -0.00000 0.00000 -0.00000 -0.00000 1.96540 A47 2.18979 -0.00000 0.00000 0.00000 0.00000 2.18979 A48 2.12684 0.00000 0.00000 -0.00000 -0.00000 2.12684 A49 1.94506 -0.00000 0.00000 -0.00000 -0.00000 1.94506 A50 2.10141 -0.00000 0.00000 0.00000 0.00000 2.10141 A51 2.23666 0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 2.00057 0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A54 2.19042 -0.00000 0.00000 -0.00000 -0.00000 2.19042 A55 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A56 2.08055 -0.00000 0.00000 0.00000 0.00000 2.08055 A57 2.07811 -0.00000 0.00000 0.00000 0.00000 2.07811 A58 2.10668 0.00000 0.00000 -0.00000 -0.00000 2.10668 A59 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A60 2.07094 -0.00000 0.00000 0.00000 0.00000 2.07094 A61 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09060 A62 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A63 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A64 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A65 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A66 2.09641 0.00000 0.00000 -0.00000 -0.00000 2.09641 A67 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A68 2.09077 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10627 0.00000 0.00000 -0.00000 -0.00000 2.10627 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10198 -0.00000 0.00000 0.00000 0.00000 2.10198 A73 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D4 3.12942 0.00000 0.00000 -0.00000 -0.00000 3.12942 D5 -2.88582 -0.00000 0.00000 -0.00000 -0.00000 -2.88582 D6 -0.79290 0.00000 0.00000 -0.00000 -0.00000 -0.79290 D7 1.26886 -0.00000 0.00000 0.00000 0.00000 1.26886 D8 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D9 3.13751 -0.00000 0.00000 -0.00000 -0.00000 3.13751 D10 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00589 D11 3.13453 -0.00000 0.00000 -0.00000 -0.00000 3.13453 D12 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00482 D13 -3.10350 0.00000 0.00000 0.00000 0.00000 -3.10350 D14 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13355 -0.00000 0.00000 -0.00000 -0.00000 -3.13355 D16 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D17 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D18 3.10104 -0.00000 0.00000 -0.00000 -0.00000 3.10104 D19 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D20 1.78462 0.00000 0.00000 0.00000 0.00000 1.78462 D21 -0.32919 0.00000 0.00000 0.00000 0.00000 -0.32919 D22 -2.40821 0.00000 0.00000 0.00000 0.00000 -2.40820 D23 -1.30472 0.00000 0.00000 0.00000 0.00000 -1.30472 D24 2.86466 -0.00000 0.00000 0.00000 0.00000 2.86466 D25 0.78564 -0.00000 0.00000 0.00000 0.00000 0.78565 D26 0.01000 0.00000 0.00000 0.00000 0.00000 0.01000 D27 -3.08264 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01228 0.00000 0.00000 -0.00000 -0.00000 -0.01228 D29 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D30 1.14398 -0.00000 0.00000 -0.00000 -0.00000 1.14398 D31 -0.96065 -0.00000 0.00000 -0.00000 -0.00000 -0.96065 D32 -3.00859 -0.00000 0.00000 -0.00000 -0.00000 -3.00860 D33 -3.05028 0.00000 0.00000 -0.00000 -0.00000 -3.05028 D34 1.12827 -0.00000 0.00000 -0.00000 -0.00000 1.12827 D35 -0.91967 -0.00000 0.00000 -0.00000 -0.00000 -0.91968 D36 -0.96376 0.00000 0.00000 -0.00000 -0.00000 -0.96376 D37 -3.06839 -0.00000 0.00000 -0.00000 -0.00000 -3.06839 D38 1.16685 -0.00000 0.00000 -0.00000 -0.00000 1.16684 D39 -0.05642 -0.00000 0.00000 -0.00000 -0.00000 -0.05642 D40 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D41 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 D42 -1.09328 -0.00000 0.00000 -0.00000 -0.00000 -1.09328 D43 -2.18576 0.00000 0.00000 -0.00000 -0.00000 -2.18576 D44 1.02213 0.00000 0.00000 -0.00000 -0.00000 1.02212 D45 0.09828 0.00000 0.00000 0.00000 0.00000 0.09828 D46 -3.02620 0.00000 0.00000 0.00000 0.00000 -3.02620 D47 -1.96280 0.00000 0.00000 0.00000 0.00000 -1.96280 D48 1.19590 0.00000 0.00000 0.00000 0.00000 1.19591 D49 2.22107 0.00000 0.00000 0.00000 0.00000 2.22108 D50 -0.90340 0.00000 0.00000 0.00000 0.00000 -0.90340 D51 -3.10213 0.00000 0.00000 0.00000 0.00000 -3.10213 D52 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D53 -0.02502 0.00000 0.00000 0.00000 0.00000 -0.02502 D54 3.03977 0.00000 0.00000 0.00000 0.00000 3.03977 D55 0.06413 0.00000 0.00000 0.00000 0.00000 0.06413 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01197 0.00000 0.00000 0.00000 0.00000 -3.01197 D58 0.08241 -0.00000 0.00000 -0.00000 -0.00000 0.08240 D59 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D60 -0.06776 0.00000 0.00000 0.00000 0.00000 -0.06776 D61 0.07526 0.00000 0.00000 -0.00000 -0.00000 0.07526 D62 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D63 -3.10994 -0.00000 0.00000 -0.00000 -0.00000 -3.10994 D64 0.10789 0.00000 0.00000 -0.00000 -0.00000 0.10789 D65 0.10167 -0.00000 0.00000 -0.00000 -0.00000 0.10167 D66 -2.96368 -0.00000 0.00000 -0.00000 -0.00000 -2.96368 D67 -0.04347 0.00000 0.00000 0.00000 0.00000 -0.04347 D68 3.01821 -0.00000 0.00000 0.00000 0.00000 3.01821 D69 3.04514 -0.00000 0.00000 -0.00000 -0.00000 3.04514 D70 -0.04804 0.00000 0.00000 0.00000 0.00000 -0.04804 D71 0.08354 0.00000 0.00000 -0.00000 -0.00000 0.08354 D72 -3.11354 0.00000 0.00000 -0.00000 -0.00000 -3.11354 D73 -3.07486 0.00000 0.00000 -0.00000 -0.00000 -3.07487 D74 0.01124 0.00000 0.00000 -0.00000 -0.00000 0.01124 D75 0.00900 -0.00000 0.00000 -0.00000 -0.00000 0.00900 D76 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D77 -3.12208 -0.00000 0.00000 0.00000 0.00000 -3.12208 D78 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D79 -3.05999 0.00000 0.00000 0.00004 0.00004 -3.05995 D80 0.08097 0.00000 0.00000 0.00004 0.00004 0.08101 D81 0.09444 0.00000 0.00000 0.00004 0.00004 0.09449 D82 -3.04779 0.00000 0.00000 0.00004 0.00004 -3.04774 D83 -3.13859 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01062 0.00000 0.00000 0.00000 0.00000 0.01063 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13034 0.00000 0.00000 0.00001 0.00001 -3.13033 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D89 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D90 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D91 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D92 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D93 3.13277 0.00000 0.00000 -0.00000 -0.00000 3.13277 D94 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D95 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D96 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D97 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13762 D98 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D99 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D100 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D101 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D102 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D103 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D104 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D105 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D106 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 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=-5.134626D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190750 5.343902 7.724498 2 9 0 -0.329441 7.413417 1.480328 3 9 0 2.979702 10.161964 4.814415 4 8 0 2.742697 5.924902 5.047976 5 1 0 1.793263 5.749219 5.016847 6 7 0 5.123513 6.102777 1.592578 7 7 0 4.904825 8.157551 2.514442 8 7 0 4.748800 7.196850 3.450208 9 7 0 1.894985 7.712881 8.752999 10 7 0 -0.120236 9.175072 15.933941 11 6 0 5.127311 7.450646 1.422645 12 6 0 4.877229 5.981657 2.881374 13 6 0 4.435284 7.538665 4.812261 14 6 0 2.942110 7.316138 5.145047 15 6 0 2.031346 8.100129 4.136880 16 6 0 1.214605 7.398316 3.245234 17 6 0 0.449515 8.102268 2.327012 18 6 0 0.413407 9.500362 2.323211 19 6 0 1.258640 10.157756 3.183343 20 6 0 2.072208 9.492246 4.052195 21 6 0 2.592116 7.835284 6.479893 22 6 0 2.219591 7.112607 7.602421 23 6 0 1.741280 5.491678 9.351181 24 6 0 1.635961 6.830640 9.731971 25 6 0 1.261840 7.311126 11.071244 26 6 0 1.077538 6.430506 12.144873 27 6 0 0.721805 6.905799 13.396503 28 6 0 0.545360 8.281331 13.594109 29 6 0 0.730381 9.170805 12.527600 30 6 0 1.085632 8.685402 11.280064 31 6 0 0.178230 8.775237 14.884802 32 1 0 5.305176 7.926658 0.468059 33 1 0 4.782727 5.062412 3.441054 34 1 0 1.208762 6.315877 3.197522 35 1 0 -0.322756 10.007359 1.701590 36 1 0 2.609460 8.912072 6.611833 37 1 0 1.565879 4.610388 9.952666 38 1 0 1.217529 5.362501 12.014334 39 1 0 0.581546 6.219780 14.224744 40 1 0 0.593798 10.235457 12.683865 41 1 0 1.231295 9.364592 10.447519 42 1 0 4.695956 8.585606 4.955316 43 1 0 5.025383 6.916162 5.490400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044424 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793918 4.937795 4.250108 0.000000 5 H 2.766523 4.447740 4.573941 0.966053 0.000000 6 N 6.839403 5.609374 5.608311 4.199964 4.789696 7 N 6.513640 5.387083 3.607442 4.009777 4.663037 8 N 5.314753 5.451226 3.712502 2.862720 3.644887 9 N 2.599491 7.611142 4.763094 4.200319 4.221983 10 N 9.349517 14.562078 11.585656 11.715981 11.600900 11 C 7.264648 5.457184 4.844334 4.599707 5.189318 12 C 5.574922 5.578734 4.981186 3.041975 3.758340 13 C 4.282061 5.815502 3.000070 2.350456 3.197538 14 C 3.332840 4.913519 2.865215 1.408803 1.947182 15 C 4.526942 3.619690 2.368459 2.463276 2.521468 16 C 5.023672 2.345037 3.635333 2.784940 2.488569 17 C 6.306610 1.340956 4.102605 4.171720 3.818077 18 C 7.043366 2.370151 3.637263 5.062988 4.819829 19 C 6.683121 3.599119 2.371174 4.857606 4.804452 20 C 5.541536 4.087046 1.361266 3.763918 3.875386 21 C 2.813737 5.805955 2.887470 2.392199 2.670268 22 C 1.773148 6.638379 4.201110 2.865218 2.953942 23 C 1.694096 8.362493 6.627783 4.439380 4.342290 24 C 2.558931 8.502472 6.089805 4.897451 4.840103 25 C 3.991686 9.722567 7.087048 6.355652 6.275164 26 C 4.686114 10.801769 8.442608 7.307142 7.196191 27 C 6.063742 11.973221 9.452669 8.645465 8.526683 28 C 6.766693 12.176298 9.303002 9.133315 9.029854 29 C 6.312500 11.236274 8.095373 8.398219 8.321561 30 C 5.002895 9.982745 6.897272 7.014638 6.953402 31 C 8.191108 13.483034 10.544380 10.557653 10.447088 32 H 8.308200 5.747783 5.412507 5.616847 6.145425 33 H 5.014526 5.958685 5.580541 2.736386 3.448438 34 H 4.733133 2.553314 4.532434 2.435159 1.993160 35 H 8.021282 2.603371 4.540904 6.104241 5.796570 36 H 3.761008 6.100446 2.220365 3.374401 3.635078 37 H 2.427600 9.123032 7.695487 5.212373 5.070596 38 H 4.398886 10.842723 8.830568 7.153501 7.031774 39 H 6.753510 12.832568 10.480757 9.432422 9.299196 40 H 7.146530 11.590320 8.223514 9.028037 8.963716 41 H 4.949883 9.308785 5.951856 6.578059 6.548200 42 H 4.945004 6.221269 2.334585 3.301992 4.058879 43 H 3.936793 6.708359 3.895767 2.527645 3.468805 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017946 6.940926 6.044017 0.000000 10 N 15.575962 14.365568 13.544906 7.600332 0.000000 11 C 1.358544 1.319559 2.078147 8.015659 15.527012 12 C 1.317695 2.206788 1.347872 6.809324 14.336738 13 C 3.591906 2.425584 1.438860 4.691789 12.129401 14 C 4.341751 3.388261 2.480089 3.777723 11.368105 15 C 4.474861 3.300376 2.944825 4.634340 12.039744 16 C 4.437257 3.837736 3.545863 5.558538 12.881845 17 C 5.136498 4.459593 4.534887 6.598054 13.661040 18 C 5.853418 4.691752 5.037055 6.836105 13.625071 19 C 5.823283 4.212233 4.584692 6.115833 12.862531 20 C 5.181571 3.488525 3.577063 5.029424 12.086492 21 C 5.770216 4.601878 3.773311 2.380753 9.926274 22 C 6.750610 5.847215 4.862600 1.337732 8.896222 23 C 8.485804 7.990989 6.839172 2.305470 7.769514 24 C 8.884960 8.033610 7.020287 1.343067 6.858938 25 C 10.306199 9.338450 8.381656 2.436502 5.387972 26 C 11.306115 10.505998 9.469036 3.717192 4.829528 27 C 12.623491 11.725348 10.734533 4.856940 3.506740 28 C 13.028520 11.907110 11.033755 5.057763 2.591641 29 C 12.177319 10.895687 10.121425 4.210636 3.510944 30 C 10.808414 9.576063 8.771616 2.826112 4.832438 31 C 14.431946 13.256999 12.414965 6.455606 1.161741 32 H 2.150369 2.097922 3.120158 8.961882 16.437370 33 H 2.148338 3.233172 2.134727 6.601575 14.036567 34 H 4.236335 4.185599 3.656752 5.769389 13.120884 35 H 6.702200 5.604473 6.056180 7.739856 14.258104 36 H 6.277381 4.756743 4.185049 2.555998 9.717104 37 H 9.207337 8.891462 7.687831 3.342600 7.710705 38 H 11.154269 10.566759 9.443462 4.076707 5.629265 39 H 13.424409 12.632374 11.593589 5.821895 3.485341 40 H 12.673358 11.239209 10.571547 4.848524 3.492457 41 H 10.207780 8.825275 8.126150 2.457647 5.653617 42 H 4.201815 2.486910 2.048606 4.798904 12.003057 43 H 3.982993 3.226749 2.077900 4.591156 11.859495 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519507 0.000000 14 C 4.318504 3.263394 1.545909 0.000000 15 C 4.168201 3.763412 2.559355 1.568609 0.000000 16 C 4.316693 3.943873 3.584417 2.569108 1.398084 17 C 4.808770 4.940542 4.730799 3.843481 2.403709 18 C 5.218548 5.711264 5.120460 4.373549 2.804955 19 C 5.039357 5.534001 4.427649 3.841503 2.395858 20 C 4.518442 4.643619 3.158846 2.585827 1.395289 21 C 5.670178 4.648334 2.503248 1.474388 2.423698 22 C 6.838037 5.534472 3.588289 2.569464 3.608409 23 C 8.841066 7.206432 5.661238 4.739431 5.837559 24 C 9.034314 7.626091 5.704477 4.793913 5.750910 25 C 10.395038 9.050553 7.021210 6.159801 7.021401 26 C 11.506847 10.022551 8.140619 7.297844 8.235614 27 C 12.770224 11.344141 9.374415 8.554803 9.427722 28 C 13.031840 11.782032 9.633479 8.835307 9.574976 29 C 12.066979 10.973454 8.713016 7.926766 8.558215 30 C 10.725135 9.603356 7.373443 6.554375 7.229246 31 C 14.404083 13.189654 11.004894 10.228921 10.927380 32 H 1.081415 3.128938 4.447397 5.275513 4.920193 33 H 3.145850 1.080363 2.851798 3.372053 4.157162 34 H 4.448923 3.697202 3.809598 2.792467 2.177750 35 H 6.026427 6.681168 6.197553 5.455219 3.887153 36 H 5.950043 5.257987 2.908322 2.192970 2.668119 37 H 9.670167 7.927711 6.575109 5.685798 6.798406 38 H 11.481752 9.858383 8.182878 7.346971 8.379211 39 H 13.640849 12.131844 10.256003 9.445377 10.363524 40 H 12.454838 11.512230 9.164707 8.418478 8.926204 41 H 10.014513 9.054481 6.734663 5.936266 6.485608 42 H 3.735501 3.333863 1.088347 2.173367 2.829430 43 H 4.103985 2.775295 1.093435 2.149251 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398565 0.000000 19 C 2.760485 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542808 4.680645 4.979685 4.247267 2.984886 22 C 4.480704 5.651773 6.069080 5.452028 4.276507 23 C 6.418352 7.604130 8.199095 7.749029 6.647805 24 C 6.525147 7.606451 7.969427 7.355039 6.287632 25 C 7.826638 8.817447 9.057631 8.385839 7.394663 26 C 8.953156 9.978957 10.311650 9.707430 8.709481 27 C 10.175150 11.137293 11.377375 10.731824 9.789249 28 C 10.408017 11.268927 11.337398 10.602537 9.738876 29 C 9.462479 10.260246 10.214628 9.411071 8.586985 30 C 8.138287 8.994544 9.018939 8.231321 7.339375 31 C 11.766457 12.578735 12.584700 11.832277 11.020283 32 H 4.972386 5.202306 5.463290 5.359572 5.074364 33 H 4.269225 5.409116 6.327395 6.200656 5.229133 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395076 36 H 3.946018 4.866295 4.853968 3.889856 2.678990 37 H 7.272247 8.461093 9.135022 8.757364 7.674925 38 H 9.002314 10.096552 10.568177 10.049008 9.010046 39 H 11.060711 12.046460 12.346537 11.742174 10.789433 40 H 9.875349 10.575241 10.388265 9.524073 8.788845 41 H 7.465884 8.255136 8.166502 7.307400 6.451635 42 H 4.056334 5.017356 5.109303 4.174528 2.919191 43 H 4.449188 5.687920 6.162751 5.478941 4.174432 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802723 2.431944 0.000000 24 C 3.535471 2.226007 1.396034 0.000000 25 C 4.808834 3.604085 2.549288 1.471220 0.000000 26 C 6.029871 4.733224 3.021037 2.508793 1.400763 27 C 7.225061 5.988114 4.404963 3.777582 2.421313 28 C 7.416215 6.330030 5.216783 4.267321 2.796335 29 C 6.467182 5.541778 4.964628 3.756593 2.421122 30 C 5.102337 4.157475 3.788184 2.477821 1.401175 31 C 8.795047 7.743678 6.621619 5.697202 4.226234 32 H 6.596301 7.815538 9.876251 10.024193 11.364637 33 H 4.660701 5.299995 6.660651 7.252888 8.699032 34 H 3.872496 4.589084 6.231405 6.568600 7.936551 35 H 6.003879 7.047193 9.119642 8.855232 9.877806 36 H 1.084980 2.090774 4.467310 3.874961 4.925999 37 H 4.849048 3.494580 1.081306 2.232293 2.938986 38 H 6.215640 4.850976 2.717238 2.745851 2.165299 39 H 8.163024 6.880079 5.062285 4.655100 3.405641 40 H 6.945746 6.181947 5.909902 4.625210 3.405663 41 H 4.464602 3.760684 4.057278 2.663959 2.146320 42 H 2.704341 3.912707 6.134014 5.938005 7.128957 43 H 2.782925 3.517342 5.264990 5.430140 6.742854 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450573 1.429901 2.453109 3.718277 32 H 12.508372 13.754785 13.966919 12.957977 11.630980 33 H 9.558062 10.908718 11.463038 10.764094 9.393862 34 H 8.949047 10.227627 10.601516 9.768819 8.423616 35 H 11.127303 12.144207 12.048436 10.909235 9.771300 36 H 6.254557 7.322577 7.308251 6.212422 4.915874 37 H 2.890860 4.223906 5.270425 5.303371 4.312582 38 H 1.085021 2.130235 3.386306 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873569 40 H 3.873264 3.407472 2.156270 1.084692 2.148309 41 H 3.393157 3.873210 3.397792 2.148303 1.084273 42 H 8.332294 9.479940 9.588992 8.567831 7.283326 43 H 7.752635 9.001520 9.359722 8.547084 7.223023 31 32 33 34 35 31 C 0.000000 32 H 15.324755 0.000000 33 H 12.881996 4.161197 0.000000 34 H 11.987617 5.179304 3.795222 0.000000 35 H 13.250139 6.125727 7.317390 4.267364 0.000000 36 H 8.623898 6.781141 5.440294 4.512172 5.823060 37 H 6.602840 10.720903 7.276917 6.976260 10.038650 38 H 4.578918 12.514001 9.289877 8.868212 11.414897 39 H 2.669963 14.644879 11.630880 11.045463 13.114606 40 H 2.673773 13.294869 11.390218 10.282607 11.022816 41 H 4.598453 10.874455 8.956113 7.864962 8.906149 42 H 10.910568 4.576116 3.835806 4.516861 6.147812 43 H 10.733399 5.130623 2.774002 4.492686 7.246597 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612408 2.222048 0.000000 39 H 8.325701 4.670086 2.454651 0.000000 40 H 6.533286 6.328174 4.958126 4.301177 0.000000 41 H 4.100805 4.791584 4.297887 4.957766 2.483154 42 H 2.684044 7.111487 8.503975 10.413827 8.903942 43 H 3.328356 6.098900 7.712025 9.824531 9.077589 41 42 43 41 H 0.000000 42 H 6.540259 0.000000 43 H 6.705441 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179569 0.0584191 0.0553544 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3545162318 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= -0.000039 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2898 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2293 1840. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 6 cycles NFock= 6 Conv=0.98D-09 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000378 -0.000000041 -0.000000034 2 9 -0.000000585 -0.000000185 0.000000288 3 9 -0.000000509 0.000000101 -0.000000040 4 8 -0.000000120 0.000000025 -0.000000130 5 1 0.000000026 -0.000000015 0.000000034 6 7 -0.000000265 0.000000333 -0.000000276 7 7 -0.000000753 0.000000356 -0.000000359 8 7 -0.000000157 0.000000292 -0.000000268 9 7 0.000000211 -0.000000037 -0.000000051 10 7 0.000000855 -0.000000325 0.000000289 11 6 -0.000000600 0.000000384 -0.000000303 12 6 -0.000000580 0.000000285 -0.000000413 13 6 -0.000000188 0.000000230 -0.000000229 14 6 -0.000000077 0.000000145 -0.000000135 15 6 -0.000000384 -0.000000002 0.000000077 16 6 -0.000000391 -0.000000051 0.000000107 17 6 -0.000000559 -0.000000195 0.000000179 18 6 -0.000000716 -0.000000073 0.000000255 19 6 -0.000000636 -0.000000046 0.000000167 20 6 -0.000000519 0.000000019 -0.000000072 21 6 -0.000000115 0.000000109 -0.000000063 22 6 0.000000064 0.000000046 0.000000031 23 6 0.000000439 -0.000000058 0.000000008 24 6 0.000000464 -0.000000108 0.000000104 25 6 0.000000481 -0.000000135 0.000000096 26 6 0.000000713 -0.000000174 0.000000125 27 6 0.000000780 -0.000000201 0.000000165 28 6 0.000000679 -0.000000222 0.000000211 29 6 0.000000490 -0.000000211 0.000000192 30 6 0.000000364 -0.000000129 0.000000154 31 6 0.000000806 -0.000000312 0.000000164 32 1 -0.000000755 0.000000385 -0.000000340 33 1 -0.000000144 0.000000315 -0.000000328 34 1 -0.000000287 -0.000000062 0.000000110 35 1 -0.000000842 -0.000000193 0.000000306 36 1 -0.000000159 0.000000033 -0.000000030 37 1 0.000000632 -0.000000107 0.000000042 38 1 0.000000794 -0.000000157 0.000000083 39 1 0.000000965 -0.000000238 0.000000149 40 1 0.000000392 -0.000000233 0.000000199 41 1 0.000000230 -0.000000131 0.000000129 42 1 -0.000000327 0.000000266 -0.000000270 43 1 -0.000000095 0.000000316 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000965 RMS 0.000000343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000026 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 33 DE= -1.96D-11 DEPred=-5.13D-12 R= 3.81D+00 Trust test= 3.81D+00 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00328 0.00469 0.00476 0.00946 Eigenvalues --- 0.01244 0.01509 0.01543 0.01712 0.01796 Eigenvalues --- 0.01832 0.01876 0.01951 0.02031 0.02058 Eigenvalues --- 0.02073 0.02075 0.02138 0.02143 0.02176 Eigenvalues --- 0.02179 0.02185 0.02209 0.02216 0.02226 Eigenvalues --- 0.02296 0.02303 0.02403 0.02490 0.02508 Eigenvalues --- 0.02542 0.03117 0.03944 0.04762 0.04874 Eigenvalues --- 0.05532 0.06153 0.06421 0.07252 0.07417 Eigenvalues --- 0.07927 0.08217 0.09460 0.12711 0.12889 Eigenvalues --- 0.15570 0.15647 0.15823 0.15966 0.15985 Eigenvalues --- 0.15998 0.16001 0.16006 0.16011 0.16124 Eigenvalues --- 0.16278 0.16570 0.19204 0.20912 0.22038 Eigenvalues --- 0.22537 0.22950 0.23353 0.23570 0.23773 Eigenvalues --- 0.23895 0.24435 0.24490 0.24787 0.24908 Eigenvalues --- 0.25063 0.25146 0.25208 0.25874 0.26166 Eigenvalues --- 0.27326 0.28458 0.32063 0.33506 0.34257 Eigenvalues --- 0.34423 0.34686 0.34954 0.35235 0.35327 Eigenvalues --- 0.35368 0.35391 0.35460 0.35538 0.35703 Eigenvalues --- 0.35853 0.35934 0.36381 0.36835 0.39553 Eigenvalues --- 0.40318 0.40730 0.40996 0.41841 0.42464 Eigenvalues --- 0.43461 0.43801 0.44661 0.45518 0.45708 Eigenvalues --- 0.46305 0.46688 0.46804 0.47336 0.49073 Eigenvalues --- 0.49270 0.51195 0.51713 0.52420 0.52664 Eigenvalues --- 0.53881 0.54101 0.54487 0.55755 0.57000 Eigenvalues --- 0.60296 0.66506 1.26832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.40185757D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.16958085D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 0.00000 0.00000 0.00000 0.00000 3.35076 R2 3.20138 0.00000 0.00000 0.00000 0.00000 3.20138 R3 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R4 2.57242 0.00000 0.00000 -0.00000 -0.00000 2.57242 R5 1.82558 -0.00000 0.00000 -0.00000 -0.00000 1.82558 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49008 -0.00000 0.00000 -0.00000 -0.00000 2.49008 R9 2.55144 0.00000 0.00000 0.00000 0.00000 2.55144 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.54711 0.00000 0.00000 -0.00000 -0.00000 2.54711 R12 2.71905 -0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.52795 -0.00000 0.00000 -0.00000 -0.00000 2.52795 R14 2.53803 0.00000 0.00000 0.00000 0.00000 2.53803 R15 2.19537 0.00000 0.00000 0.00000 0.00000 2.19537 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R18 2.92134 -0.00000 0.00000 -0.00000 -0.00000 2.92134 R19 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.96424 -0.00000 0.00000 -0.00000 -0.00000 2.96424 R22 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R23 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R24 2.63671 -0.00000 0.00000 0.00000 0.00000 2.63671 R25 2.62124 -0.00000 0.00000 -0.00000 -0.00000 2.62124 R26 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R27 2.64291 0.00000 0.00000 0.00000 0.00000 2.64291 R28 2.59548 0.00000 0.00000 -0.00000 -0.00000 2.59548 R29 2.05746 0.00000 0.00000 0.00000 0.00000 2.05746 R30 2.57703 -0.00000 0.00000 -0.00000 -0.00000 2.57703 R31 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R32 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R33 2.63812 0.00000 0.00000 0.00000 0.00000 2.63812 R34 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R35 2.78020 0.00000 0.00000 0.00000 0.00000 2.78020 R36 2.64706 0.00000 0.00000 0.00000 0.00000 2.64706 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.61782 -0.00000 0.00000 -0.00000 -0.00000 2.61782 R39 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.64753 -0.00000 0.00000 -0.00000 -0.00000 2.64753 R43 2.70212 -0.00000 0.00000 -0.00000 -0.00000 2.70212 R44 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R45 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 A1 1.55421 -0.00000 0.00000 -0.00000 -0.00000 1.55421 A2 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A3 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A4 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A5 1.91558 0.00000 0.00000 0.00000 0.00000 1.91558 A6 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A7 2.25807 0.00000 0.00000 -0.00000 -0.00000 2.25807 A8 1.95948 -0.00000 0.00000 0.00000 0.00000 1.95948 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.15028 -0.00000 0.00000 -0.00000 -0.00000 2.15028 A11 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A12 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A13 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A14 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.91160 0.00000 0.00000 0.00000 0.00000 1.91161 A18 1.91933 0.00000 0.00000 0.00000 0.00000 1.91933 A19 1.88158 0.00000 0.00000 0.00000 0.00000 1.88158 A20 1.91439 -0.00000 0.00000 -0.00000 -0.00000 1.91439 A21 1.83800 0.00000 0.00000 -0.00000 -0.00000 1.83800 A22 1.94668 -0.00000 0.00000 -0.00000 -0.00000 1.94668 A23 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A24 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A25 1.95357 0.00000 0.00000 0.00000 0.00000 1.95357 A26 1.84219 -0.00000 0.00000 -0.00000 -0.00000 1.84219 A27 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A28 2.11843 0.00000 0.00000 -0.00000 -0.00000 2.11843 A29 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A30 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A31 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A32 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 A33 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 A34 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A35 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A36 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 A37 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07661 A38 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A39 2.13241 -0.00000 0.00000 -0.00000 -0.00000 2.13241 A40 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06735 A41 2.11107 0.00000 0.00000 0.00000 0.00000 2.11107 A42 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A43 2.23121 -0.00000 0.00000 0.00000 0.00000 2.23121 A44 2.04401 0.00000 0.00000 -0.00000 -0.00000 2.04401 A45 2.00785 0.00000 0.00000 -0.00000 -0.00000 2.00785 A46 1.96540 0.00000 0.00000 0.00000 0.00000 1.96540 A47 2.18979 -0.00000 0.00000 -0.00000 -0.00000 2.18979 A48 2.12684 -0.00000 0.00000 0.00000 0.00000 2.12684 A49 1.94506 -0.00000 0.00000 0.00000 0.00000 1.94506 A50 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A51 2.23666 0.00000 0.00000 0.00000 0.00000 2.23666 A52 2.00057 -0.00000 0.00000 -0.00000 -0.00000 2.00057 A53 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A54 2.19042 0.00000 0.00000 0.00000 0.00000 2.19042 A55 2.12452 -0.00000 0.00000 0.00000 0.00000 2.12452 A56 2.08055 0.00000 0.00000 -0.00000 -0.00000 2.08055 A57 2.07811 0.00000 0.00000 -0.00000 -0.00000 2.07811 A58 2.10668 -0.00000 0.00000 0.00000 0.00000 2.10668 A59 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A60 2.07094 0.00000 0.00000 -0.00000 -0.00000 2.07094 A61 2.09060 -0.00000 0.00000 0.00000 0.00000 2.09060 A62 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A63 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A64 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A65 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A66 2.09641 -0.00000 0.00000 0.00000 0.00000 2.09641 A67 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A68 2.09076 0.00000 0.00000 0.00000 0.00000 2.09077 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10627 -0.00000 0.00000 0.00000 0.00000 2.10627 A71 2.07493 0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A73 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D4 3.12942 -0.00000 0.00000 0.00000 0.00000 3.12942 D5 -2.88582 0.00000 0.00000 0.00000 0.00000 -2.88582 D6 -0.79290 0.00000 0.00000 0.00000 0.00000 -0.79290 D7 1.26886 -0.00000 0.00000 -0.00000 -0.00000 1.26886 D8 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D9 3.13751 0.00000 0.00000 0.00000 0.00000 3.13751 D10 -0.00589 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D11 3.13453 0.00000 0.00000 0.00000 0.00000 3.13453 D12 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D13 -3.10350 -0.00000 0.00000 -0.00000 -0.00000 -3.10350 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00115 D15 -3.13355 0.00000 0.00000 0.00000 0.00000 -3.13355 D16 0.00713 0.00000 0.00000 0.00001 0.00001 0.00713 D17 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D18 3.10104 0.00000 0.00000 0.00000 0.00000 3.10104 D19 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D20 1.78462 -0.00000 0.00000 -0.00000 -0.00000 1.78462 D21 -0.32919 -0.00000 0.00000 -0.00000 -0.00000 -0.32919 D22 -2.40820 -0.00000 0.00000 -0.00000 -0.00000 -2.40821 D23 -1.30472 0.00000 0.00000 -0.00000 -0.00000 -1.30472 D24 2.86466 0.00000 0.00000 -0.00000 -0.00000 2.86466 D25 0.78565 0.00000 0.00000 -0.00000 -0.00000 0.78565 D26 0.01000 -0.00000 0.00000 -0.00000 -0.00000 0.01000 D27 -3.08264 -0.00000 0.00000 -0.00000 -0.00000 -3.08264 D28 -0.01228 -0.00000 0.00000 0.00000 0.00000 -0.01228 D29 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D30 1.14398 0.00000 0.00000 0.00000 0.00000 1.14398 D31 -0.96065 0.00000 0.00000 0.00000 0.00000 -0.96065 D32 -3.00860 0.00000 0.00000 0.00000 0.00000 -3.00859 D33 -3.05028 -0.00000 0.00000 0.00000 0.00000 -3.05028 D34 1.12827 -0.00000 0.00000 0.00000 0.00000 1.12827 D35 -0.91968 0.00000 0.00000 0.00000 0.00000 -0.91967 D36 -0.96376 -0.00000 0.00000 0.00000 0.00000 -0.96376 D37 -3.06839 0.00000 0.00000 0.00000 0.00000 -3.06839 D38 1.16684 0.00000 0.00000 0.00000 0.00000 1.16685 D39 -0.05642 0.00000 0.00000 0.00000 0.00000 -0.05642 D40 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D41 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 D42 -1.09328 0.00000 0.00000 0.00000 0.00000 -1.09328 D43 -2.18576 0.00000 0.00000 0.00000 0.00000 -2.18576 D44 1.02212 0.00000 0.00000 0.00000 0.00000 1.02213 D45 0.09828 0.00000 0.00000 -0.00000 -0.00000 0.09828 D46 -3.02620 0.00000 0.00000 -0.00000 -0.00000 -3.02620 D47 -1.96280 -0.00000 0.00000 -0.00000 -0.00000 -1.96280 D48 1.19591 -0.00000 0.00000 -0.00000 -0.00000 1.19590 D49 2.22108 -0.00000 0.00000 -0.00000 -0.00000 2.22108 D50 -0.90340 -0.00000 0.00000 -0.00000 -0.00000 -0.90340 D51 -3.10213 -0.00000 0.00000 -0.00000 -0.00000 -3.10213 D52 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D53 -0.02502 -0.00000 0.00000 -0.00000 -0.00000 -0.02502 D54 3.03977 -0.00000 0.00000 -0.00000 -0.00000 3.03977 D55 0.06413 -0.00000 0.00000 -0.00000 -0.00000 0.06413 D56 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01197 -0.00000 0.00000 -0.00000 -0.00000 -3.01197 D58 0.08240 0.00000 0.00000 0.00000 0.00000 0.08241 D59 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D60 -0.06776 -0.00000 0.00000 -0.00000 -0.00000 -0.06776 D61 0.07526 -0.00000 0.00000 -0.00000 -0.00000 0.07526 D62 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D63 -3.10994 0.00000 0.00000 0.00000 0.00000 -3.10994 D64 0.10789 0.00000 0.00000 0.00000 0.00000 0.10789 D65 0.10167 0.00000 0.00000 0.00000 0.00000 0.10167 D66 -2.96368 0.00000 0.00000 0.00000 0.00000 -2.96368 D67 -0.04347 -0.00000 0.00000 -0.00000 -0.00000 -0.04347 D68 3.01821 -0.00000 0.00000 -0.00000 -0.00000 3.01821 D69 3.04514 0.00000 0.00000 0.00000 0.00000 3.04514 D70 -0.04804 -0.00000 0.00000 -0.00000 -0.00000 -0.04804 D71 0.08354 -0.00000 0.00000 0.00000 0.00000 0.08354 D72 -3.11354 -0.00000 0.00000 0.00000 0.00000 -3.11354 D73 -3.07487 -0.00000 0.00000 0.00000 0.00000 -3.07486 D74 0.01124 -0.00000 0.00000 0.00000 0.00000 0.01124 D75 0.00900 0.00000 0.00000 0.00000 0.00000 0.00900 D76 3.13834 0.00000 0.00000 0.00000 0.00000 3.13835 D77 -3.12208 0.00000 0.00000 -0.00000 -0.00000 -3.12208 D78 0.00727 -0.00000 0.00000 -0.00000 -0.00000 0.00727 D79 -3.05995 -0.00000 0.00000 -0.00004 -0.00004 -3.05998 D80 0.08101 -0.00000 0.00000 -0.00004 -0.00004 0.08098 D81 0.09449 -0.00000 0.00000 -0.00004 -0.00004 0.09445 D82 -3.04774 -0.00000 0.00000 -0.00004 -0.00004 -3.04778 D83 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D84 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01062 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.13033 -0.00000 0.00000 -0.00000 -0.00000 -3.13034 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D89 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D90 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D91 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D92 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D93 3.13277 -0.00000 0.00000 0.00000 0.00000 3.13277 D94 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00614 D95 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00129 D96 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D97 3.13762 0.00000 0.00000 0.00000 0.00000 3.13763 D98 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D99 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D100 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D101 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D102 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D103 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D104 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D105 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D106 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 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=-4.281308D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190762 5.343901 7.724501 2 9 0 -0.329448 7.413397 1.480341 3 9 0 2.979697 10.161962 4.814411 4 8 0 2.742710 5.924899 5.047978 5 1 0 1.793276 5.749212 5.016852 6 7 0 5.123517 6.102793 1.592571 7 7 0 4.904816 8.157564 2.514439 8 7 0 4.748802 7.196860 3.450203 9 7 0 1.894989 7.712880 8.752999 10 7 0 -0.120241 9.175078 15.933936 11 6 0 5.127306 7.450662 1.422640 12 6 0 4.877234 5.981669 2.881366 13 6 0 4.435288 7.538671 4.812258 14 6 0 2.942116 7.316137 5.145048 15 6 0 2.031346 8.100122 4.136883 16 6 0 1.214604 7.398305 3.245241 17 6 0 0.449509 8.102252 2.327021 18 6 0 0.413394 9.500346 2.323219 19 6 0 1.258629 10.157745 3.183346 20 6 0 2.072203 9.492240 4.052195 21 6 0 2.592121 7.835282 6.479893 22 6 0 2.219598 7.112606 7.602423 23 6 0 1.741287 5.491677 9.351183 24 6 0 1.635964 6.830639 9.731971 25 6 0 1.261840 7.311126 11.071244 26 6 0 1.077496 6.430503 12.144863 27 6 0 0.721760 6.905798 13.396492 28 6 0 0.545357 8.281334 13.594106 29 6 0 0.730421 9.170811 12.527607 30 6 0 1.085672 8.685406 11.280072 31 6 0 0.178226 8.775242 14.884798 32 1 0 5.305166 7.926678 0.468055 33 1 0 4.782739 5.062423 3.441045 34 1 0 1.208765 6.315866 3.197530 35 1 0 -0.322774 10.007340 1.701601 36 1 0 2.609463 8.912071 6.611832 37 1 0 1.565890 4.610387 9.952668 38 1 0 1.217451 5.362495 12.014317 39 1 0 0.581467 6.219777 14.224725 40 1 0 0.593869 10.235466 12.683878 41 1 0 1.231367 9.364598 10.447534 42 1 0 4.695957 8.585612 4.955315 43 1 0 5.025392 6.916168 5.490394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044417 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793918 4.937794 4.250108 0.000000 5 H 2.766521 4.447739 4.573941 0.966053 0.000000 6 N 6.839410 5.609376 5.608304 4.199968 4.789699 7 N 6.513642 5.387083 3.607432 4.009777 4.663036 8 N 5.314757 5.451226 3.712496 2.862721 3.644887 9 N 2.599491 7.611134 4.763094 4.200320 4.221982 10 N 9.349518 14.562064 11.585654 11.715982 11.600899 11 C 7.264653 5.457186 4.844325 4.599709 5.189320 12 C 5.574929 5.578732 4.981180 3.041977 3.758341 13 C 4.282064 5.815503 3.000068 2.350456 3.197538 14 C 3.332840 4.913519 2.865214 1.408803 1.947182 15 C 4.526939 3.619690 2.368458 2.463276 2.521468 16 C 5.023667 2.345037 3.635333 2.784940 2.488568 17 C 6.306604 1.340956 4.102605 4.171720 3.818075 18 C 7.043360 2.370151 3.637263 5.062988 4.819828 19 C 6.683117 3.599119 2.371174 4.857606 4.804451 20 C 5.541534 4.087046 1.361266 3.763918 3.875386 21 C 2.813738 5.805952 2.887470 2.392200 2.670268 22 C 1.773148 6.638373 4.201110 2.865219 2.953942 23 C 1.694096 8.362482 6.627783 4.439381 4.342287 24 C 2.558931 8.502461 6.089805 4.897452 4.840101 25 C 3.991686 9.722555 7.087048 6.355653 6.275162 26 C 4.686114 10.801740 8.442610 7.307143 7.196182 27 C 6.063742 11.973193 9.452671 8.645466 8.526676 28 C 6.766694 12.176285 9.303000 9.133315 9.029853 29 C 6.312501 11.236277 8.095369 8.398220 8.321565 30 C 5.002896 9.982750 6.897268 7.014639 6.953407 31 C 8.191109 13.483020 10.544379 10.557654 10.447086 32 H 8.308204 5.747787 5.412496 5.616849 6.145427 33 H 5.014535 5.958682 5.580537 2.736388 3.448439 34 H 4.733127 2.553314 4.532434 2.435159 1.993158 35 H 8.021275 2.603371 4.540904 6.104241 5.796569 36 H 3.761008 6.100444 2.220366 3.374402 3.635079 37 H 2.427599 9.123021 7.695487 5.212373 5.070593 38 H 4.398887 10.842682 8.830574 7.153502 7.031760 39 H 6.753510 12.832530 10.480760 9.432423 9.299185 40 H 7.146531 11.590334 8.223508 9.028038 8.963724 41 H 4.949884 9.308806 5.951849 6.578061 6.548211 42 H 4.945005 6.221272 2.334584 3.301992 4.058879 43 H 3.936799 6.708358 3.895767 2.527644 3.468804 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017949 6.940925 6.044019 0.000000 10 N 15.575965 14.365564 13.544907 7.600331 0.000000 11 C 1.358544 1.319559 2.078147 8.015659 15.527011 12 C 1.317695 2.206788 1.347872 6.809328 14.336743 13 C 3.591906 2.425584 1.438860 4.691791 12.129402 14 C 4.341752 3.388258 2.480089 3.777723 11.368105 15 C 4.474860 3.300372 2.944822 4.634337 12.039739 16 C 4.437259 3.837735 3.545862 5.558532 12.881837 17 C 5.136498 4.459591 4.534886 6.598046 13.661029 18 C 5.853415 4.691748 5.037053 6.836098 13.625058 19 C 5.823278 4.212226 4.584688 6.115828 12.862522 20 C 5.181565 3.488517 3.577058 5.029422 12.086487 21 C 5.770217 4.601875 3.773311 2.380753 9.926273 22 C 6.750614 5.847214 4.862602 1.337732 8.896221 23 C 8.485812 7.990991 6.839178 2.305470 7.769515 24 C 8.884966 8.033610 7.020291 1.343067 6.858938 25 C 10.306204 9.338449 8.381659 2.436502 5.387972 26 C 11.306129 10.506007 9.469049 3.717193 4.829528 27 C 12.623503 11.725355 10.734544 4.856941 3.506740 28 C 13.028524 11.907108 11.033757 5.057763 2.591641 29 C 12.177317 10.895677 10.121419 4.210635 3.510944 30 C 10.808411 9.576053 8.771609 2.826110 4.832438 31 C 14.431950 13.256997 12.414967 6.455606 1.161741 32 H 2.150369 2.097922 3.120157 8.961881 16.437367 33 H 2.148338 3.233172 2.134727 6.601581 14.036576 34 H 4.236340 4.185601 3.656754 5.769383 13.120876 35 H 6.702198 5.604469 6.056178 7.739847 14.258087 36 H 6.277380 4.756738 4.185047 2.555998 9.717102 37 H 9.207346 8.891465 7.687836 3.342600 7.710707 38 H 11.154290 10.566776 9.443483 4.076710 5.629265 39 H 13.424426 12.632385 11.593605 5.821897 3.485341 40 H 12.673350 11.239192 10.571535 4.848522 3.492457 41 H 10.207770 8.825256 8.126135 2.457644 5.653617 42 H 4.201815 2.486911 2.048606 4.798904 12.003056 43 H 3.982993 3.226749 2.077900 4.591162 11.859502 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519506 0.000000 14 C 4.318503 3.263394 1.545909 0.000000 15 C 4.168199 3.763409 2.559355 1.568608 0.000000 16 C 4.316694 3.943871 3.584418 2.569107 1.398084 17 C 4.808769 4.940539 4.730800 3.843481 2.403708 18 C 5.218545 5.711259 5.120461 4.373548 2.804955 19 C 5.039350 5.533996 4.427649 3.841502 2.395858 20 C 4.518435 4.643613 3.158845 2.585827 1.395289 21 C 5.670177 4.648335 2.503248 1.474388 2.423697 22 C 6.838038 5.534476 3.588291 2.569465 3.608406 23 C 8.841071 7.206440 5.661242 4.739432 5.837554 24 C 9.034317 7.626098 5.704481 4.793913 5.750906 25 C 10.395039 9.050559 7.021214 6.159801 7.021397 26 C 11.506856 10.022566 8.140632 7.297846 8.235605 27 C 12.770232 11.344154 9.374427 8.554805 9.427713 28 C 13.031840 11.782038 9.633482 8.835307 9.574971 29 C 12.066971 10.973452 8.713009 7.926764 8.558214 30 C 10.725127 9.603353 7.373435 6.554373 7.229246 31 C 14.404083 13.189659 11.004896 10.228920 10.927375 32 H 1.081415 3.128938 4.447397 5.275512 4.920191 33 H 3.145850 1.080363 2.851798 3.372054 4.157159 34 H 4.448928 3.697203 3.809599 2.792467 2.177750 35 H 6.026425 6.681164 6.197554 5.455219 3.887153 36 H 5.950039 5.257986 2.908321 2.192970 2.668118 37 H 9.670172 7.927719 6.575113 5.685798 6.798401 38 H 11.481769 9.858407 8.182901 7.346975 8.379200 39 H 13.640861 12.131863 10.256020 9.445380 10.363513 40 H 12.454825 11.512222 9.164694 8.418474 8.926206 41 H 10.014499 9.054471 6.734645 5.936262 6.485613 42 H 3.735501 3.333863 1.088347 2.173367 2.829431 43 H 4.103985 2.775295 1.093435 2.149251 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398566 0.000000 19 C 2.760486 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542806 4.680642 4.979682 4.247265 2.984886 22 C 4.480699 5.651768 6.069075 5.452024 4.276505 23 C 6.418344 7.604120 8.199086 7.749023 6.647802 24 C 6.525140 7.606442 7.969418 7.355032 6.287629 25 C 7.826630 8.817437 9.057620 8.385832 7.394659 26 C 8.953139 9.978934 10.311627 9.707415 8.709474 27 C 10.175134 11.137271 11.377352 10.731809 9.789242 28 C 10.408008 11.268916 11.337386 10.602528 9.738872 29 C 9.462480 10.260247 10.214628 9.411070 8.586984 30 C 8.138289 8.994548 9.018941 8.231322 7.339375 31 C 11.766449 12.578723 12.584687 11.832268 11.020278 32 H 4.972387 5.202306 5.463286 5.359565 5.074357 33 H 4.269223 5.409113 6.327391 6.200651 5.229129 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395075 36 H 3.946017 4.866294 4.853966 3.889855 2.678990 37 H 7.272239 8.461083 9.135012 8.757358 7.674922 38 H 9.002289 10.096520 10.568146 10.048988 9.010038 39 H 11.060689 12.046430 12.346507 11.742154 10.789424 40 H 9.875356 10.575251 10.388274 9.524078 8.788846 41 H 7.465896 8.255153 8.166517 7.307410 6.451639 42 H 4.056336 5.017359 5.109306 4.174530 2.919192 43 H 4.449187 5.687920 6.162751 5.478941 4.174432 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802723 2.431944 0.000000 24 C 3.535471 2.226008 1.396034 0.000000 25 C 4.808834 3.604085 2.549288 1.471220 0.000000 26 C 6.029873 4.733225 3.021036 2.508793 1.400763 27 C 7.225062 5.988115 4.404963 3.777583 2.421313 28 C 7.416214 6.330030 5.216784 4.267321 2.796335 29 C 6.467179 5.541777 4.964629 3.756594 2.421122 30 C 5.102334 4.157474 3.788185 2.477822 1.401175 31 C 8.795046 7.743678 6.621620 5.697202 4.226234 32 H 6.596299 7.815539 9.876255 10.024195 11.364638 33 H 4.660703 5.300000 6.660662 7.252898 8.699041 34 H 3.872493 4.589080 6.231397 6.568592 7.936543 35 H 6.003876 7.047186 9.119631 8.855220 9.877792 36 H 1.084980 2.090774 4.467310 3.874961 4.925998 37 H 4.849048 3.494580 1.081306 2.232294 2.938987 38 H 6.215645 4.850979 2.717237 2.745852 2.165299 39 H 8.163026 6.880080 5.062284 4.655100 3.405641 40 H 6.945741 6.181945 5.909904 4.625210 3.405663 41 H 4.464597 3.760681 4.057280 2.663959 2.146320 42 H 2.704340 3.912707 6.134016 5.938007 7.128959 43 H 2.782928 3.517348 5.264999 5.430149 6.742863 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450572 1.429900 2.453109 3.718277 32 H 12.508380 13.754791 13.966918 12.957969 11.630972 33 H 9.558081 10.908735 11.463047 10.764095 9.393862 34 H 8.949029 10.227610 10.601508 9.768820 8.423618 35 H 11.127274 12.144179 12.048420 10.909235 9.771302 36 H 6.254560 7.322578 7.308250 6.212418 4.915870 37 H 2.890859 4.223906 5.270428 5.303375 4.312585 38 H 1.085021 2.130235 3.386305 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873209 3.397792 2.148303 1.084273 42 H 8.332307 9.479951 9.588992 8.567820 7.283314 43 H 7.752658 9.001541 9.359730 8.547079 7.223016 31 32 33 34 35 31 C 0.000000 32 H 15.324753 0.000000 33 H 12.882004 4.161197 0.000000 34 H 11.987609 5.179310 3.795221 0.000000 35 H 13.250123 6.125725 7.317386 4.267364 0.000000 36 H 8.623897 6.781137 5.440295 4.512171 5.823058 37 H 6.602842 10.720908 7.276929 6.976251 10.038639 38 H 4.578918 12.514017 9.289904 8.868186 11.414858 39 H 2.669963 14.644890 11.630902 11.045440 13.114569 40 H 2.673773 13.294855 11.390214 10.282614 11.022826 41 H 4.598452 10.874440 8.956106 7.864974 8.906167 42 H 10.910567 4.576116 3.835806 4.516864 6.147815 43 H 10.733406 5.130623 2.774001 4.492686 7.246598 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612414 2.222042 0.000000 39 H 8.325704 4.670084 2.454651 0.000000 40 H 6.533279 6.328179 4.958126 4.301177 0.000000 41 H 4.100796 4.791588 4.297887 4.957766 2.483154 42 H 2.684042 7.111489 8.503998 10.413844 8.903922 43 H 3.328358 6.098908 7.712061 9.824559 9.077574 41 42 43 41 H 0.000000 42 H 6.540234 0.000000 43 H 6.705421 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179569 0.0584191 0.0553545 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3548425980 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.000035 -0.000020 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 2612 2477. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 942 571. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000253 0.000000008 -0.000000056 2 9 -0.000000599 -0.000000188 0.000000281 3 9 -0.000000455 0.000000118 -0.000000086 4 8 -0.000000015 0.000000106 -0.000000050 5 1 -0.000000035 -0.000000018 0.000000030 6 7 -0.000000705 0.000000358 -0.000000448 7 7 -0.000000300 0.000000257 -0.000000235 8 7 -0.000000628 0.000000298 -0.000000318 9 7 0.000000197 -0.000000051 0.000000036 10 7 0.000000860 -0.000000329 0.000000273 11 6 -0.000000590 0.000000363 -0.000000373 12 6 0.000000089 0.000000362 -0.000000229 13 6 -0.000000304 0.000000263 -0.000000287 14 6 -0.000000184 0.000000095 -0.000000036 15 6 -0.000000360 0.000000061 -0.000000022 16 6 -0.000000404 -0.000000051 0.000000099 17 6 -0.000000588 -0.000000087 0.000000202 18 6 -0.000000686 -0.000000157 0.000000187 19 6 -0.000000698 -0.000000056 0.000000092 20 6 -0.000000590 -0.000000002 0.000000131 21 6 -0.000000056 -0.000000013 -0.000000051 22 6 0.000000179 -0.000000001 -0.000000017 23 6 0.000000553 -0.000000090 0.000000060 24 6 0.000000302 -0.000000077 0.000000015 25 6 0.000000512 -0.000000134 0.000000111 26 6 0.000000697 -0.000000176 0.000000128 27 6 0.000000813 -0.000000180 0.000000172 28 6 0.000000678 -0.000000232 0.000000211 29 6 0.000000454 -0.000000225 0.000000204 30 6 0.000000398 -0.000000143 0.000000132 31 6 0.000000790 -0.000000299 0.000000209 32 1 -0.000000774 0.000000384 -0.000000362 33 1 -0.000000132 0.000000295 -0.000000319 34 1 -0.000000297 -0.000000036 0.000000080 35 1 -0.000000827 -0.000000202 0.000000317 36 1 -0.000000165 0.000000048 -0.000000048 37 1 0.000000653 -0.000000094 0.000000042 38 1 0.000000809 -0.000000152 0.000000078 39 1 0.000000967 -0.000000237 0.000000160 40 1 0.000000384 -0.000000225 0.000000203 41 1 0.000000213 -0.000000137 0.000000116 42 1 -0.000000319 0.000000267 -0.000000286 43 1 -0.000000092 0.000000307 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000967 RMS 0.000000345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000031 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 34 DE= 2.77D-11 DEPred=-4.28D-12 R=-6.48D+00 Trust test=-6.48D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00085 0.00328 0.00460 0.00476 0.00942 Eigenvalues --- 0.01245 0.01505 0.01545 0.01719 0.01796 Eigenvalues --- 0.01831 0.01883 0.01949 0.02031 0.02070 Eigenvalues --- 0.02075 0.02077 0.02138 0.02143 0.02179 Eigenvalues --- 0.02180 0.02188 0.02209 0.02216 0.02236 Eigenvalues --- 0.02297 0.02305 0.02399 0.02490 0.02509 Eigenvalues --- 0.02544 0.03148 0.03942 0.04751 0.04877 Eigenvalues --- 0.05530 0.06157 0.06416 0.07246 0.07405 Eigenvalues --- 0.07928 0.08216 0.09454 0.12689 0.12877 Eigenvalues --- 0.15570 0.15646 0.15819 0.15968 0.15986 Eigenvalues --- 0.15999 0.16001 0.16006 0.16010 0.16124 Eigenvalues --- 0.16272 0.16589 0.19204 0.20933 0.22038 Eigenvalues --- 0.22513 0.22948 0.23348 0.23569 0.23758 Eigenvalues --- 0.23899 0.24436 0.24494 0.24787 0.24907 Eigenvalues --- 0.25062 0.25149 0.25211 0.25874 0.26156 Eigenvalues --- 0.27314 0.28439 0.32074 0.33515 0.34248 Eigenvalues --- 0.34425 0.34692 0.34954 0.35236 0.35325 Eigenvalues --- 0.35368 0.35392 0.35459 0.35539 0.35707 Eigenvalues --- 0.35853 0.35934 0.36381 0.36834 0.39543 Eigenvalues --- 0.40312 0.40705 0.41007 0.41853 0.42464 Eigenvalues --- 0.43471 0.43792 0.44662 0.45516 0.45707 Eigenvalues --- 0.46293 0.46686 0.46808 0.47323 0.49073 Eigenvalues --- 0.49246 0.51216 0.51724 0.52421 0.52652 Eigenvalues --- 0.53834 0.54083 0.54487 0.55742 0.56998 Eigenvalues --- 0.60303 0.66460 1.26828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.12430592D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.52681673D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 -0.00000 0.00000 -0.00000 -0.00000 3.35076 R2 3.20138 0.00000 0.00000 0.00000 0.00000 3.20138 R3 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R4 2.57242 0.00000 0.00000 0.00000 0.00000 2.57242 R5 1.82558 0.00000 0.00000 0.00000 0.00000 1.82558 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49008 0.00000 0.00000 0.00000 0.00000 2.49008 R9 2.55144 -0.00000 0.00000 -0.00000 -0.00000 2.55144 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.54711 -0.00000 0.00000 -0.00000 -0.00000 2.54711 R12 2.71905 0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.52795 0.00000 0.00000 0.00000 0.00000 2.52795 R14 2.53803 0.00000 0.00000 -0.00000 -0.00000 2.53803 R15 2.19537 -0.00000 0.00000 -0.00000 -0.00000 2.19537 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R18 2.92134 0.00000 0.00000 0.00000 0.00000 2.92134 R19 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R20 2.06629 -0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.96424 0.00000 0.00000 0.00000 0.00000 2.96424 R22 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R23 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R24 2.63671 -0.00000 0.00000 -0.00000 -0.00000 2.63671 R25 2.62124 0.00000 0.00000 0.00000 0.00000 2.62124 R26 2.04753 -0.00000 0.00000 -0.00000 -0.00000 2.04753 R27 2.64291 -0.00000 0.00000 -0.00000 -0.00000 2.64291 R28 2.59548 -0.00000 0.00000 0.00000 0.00000 2.59548 R29 2.05746 -0.00000 0.00000 -0.00000 -0.00000 2.05746 R30 2.57703 0.00000 0.00000 0.00000 0.00000 2.57703 R31 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R32 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R33 2.63812 0.00000 0.00000 0.00000 0.00000 2.63812 R34 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R35 2.78020 0.00000 0.00000 -0.00000 -0.00000 2.78020 R36 2.64706 0.00000 0.00000 -0.00000 -0.00000 2.64706 R37 2.64784 0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.61782 0.00000 0.00000 0.00000 0.00000 2.61782 R39 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.64753 -0.00000 0.00000 -0.00000 -0.00000 2.64753 R43 2.70212 -0.00000 0.00000 -0.00000 -0.00000 2.70212 R44 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R45 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 A1 1.55421 0.00000 0.00000 0.00000 0.00000 1.55421 A2 1.89750 -0.00000 0.00000 -0.00000 -0.00000 1.89750 A3 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A4 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A5 1.91558 -0.00000 0.00000 -0.00000 -0.00000 1.91558 A6 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A7 2.25807 0.00000 0.00000 0.00000 0.00000 2.25807 A8 1.95948 0.00000 0.00000 -0.00000 -0.00000 1.95948 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.15028 0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A12 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A13 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91160 A18 1.91933 -0.00000 0.00000 -0.00000 -0.00000 1.91933 A19 1.88158 -0.00000 0.00000 -0.00000 -0.00000 1.88158 A20 1.91439 0.00000 0.00000 -0.00000 -0.00000 1.91439 A21 1.83800 -0.00000 0.00000 -0.00000 -0.00000 1.83800 A22 1.94668 0.00000 0.00000 0.00000 0.00000 1.94668 A23 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A24 1.92891 0.00000 0.00000 -0.00000 -0.00000 1.92891 A25 1.95357 0.00000 0.00000 -0.00000 -0.00000 1.95357 A26 1.84219 -0.00000 0.00000 0.00000 0.00000 1.84219 A27 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A28 2.11843 -0.00000 0.00000 -0.00000 -0.00000 2.11843 A29 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A30 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A31 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A32 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 A33 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 A34 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A35 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A36 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 A37 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A38 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A39 2.13241 0.00000 0.00000 0.00000 0.00000 2.13241 A40 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 A41 2.11107 -0.00000 0.00000 -0.00000 -0.00000 2.11107 A42 2.10378 -0.00000 0.00000 -0.00000 -0.00000 2.10378 A43 2.23121 0.00000 0.00000 -0.00000 -0.00000 2.23121 A44 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 A45 2.00785 0.00000 0.00000 0.00000 0.00000 2.00785 A46 1.96540 -0.00000 0.00000 -0.00000 -0.00000 1.96540 A47 2.18979 0.00000 0.00000 0.00000 0.00000 2.18979 A48 2.12684 0.00000 0.00000 0.00000 0.00000 2.12684 A49 1.94506 -0.00000 0.00000 -0.00000 -0.00000 1.94506 A50 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A51 2.23666 0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 2.00057 -0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A54 2.19042 -0.00000 0.00000 -0.00000 -0.00000 2.19042 A55 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A56 2.08055 -0.00000 0.00000 0.00000 0.00000 2.08055 A57 2.07811 -0.00000 0.00000 0.00000 0.00000 2.07811 A58 2.10668 0.00000 0.00000 -0.00000 -0.00000 2.10668 A59 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A60 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 A61 2.09060 0.00000 0.00000 -0.00000 -0.00000 2.09060 A62 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10153 A63 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A64 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A65 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A66 2.09641 0.00000 0.00000 -0.00000 -0.00000 2.09641 A67 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A68 2.09077 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10627 -0.00000 0.00000 -0.00000 -0.00000 2.10627 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A73 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D4 3.12942 0.00000 0.00000 -0.00000 -0.00000 3.12942 D5 -2.88582 -0.00000 0.00000 -0.00000 -0.00000 -2.88582 D6 -0.79290 0.00000 0.00000 -0.00000 -0.00000 -0.79290 D7 1.26886 -0.00000 0.00000 0.00000 0.00000 1.26886 D8 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D9 3.13751 -0.00000 0.00000 -0.00000 -0.00000 3.13751 D10 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00589 D11 3.13453 -0.00000 0.00000 -0.00000 -0.00000 3.13453 D12 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00482 D13 -3.10350 0.00000 0.00000 0.00000 0.00000 -3.10350 D14 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13355 -0.00000 0.00000 -0.00000 -0.00000 -3.13355 D16 0.00713 -0.00000 0.00000 -0.00001 -0.00001 0.00713 D17 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D18 3.10104 -0.00000 0.00000 -0.00000 -0.00000 3.10104 D19 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D20 1.78462 0.00000 0.00000 0.00000 0.00000 1.78462 D21 -0.32919 0.00000 0.00000 0.00000 0.00000 -0.32919 D22 -2.40821 0.00000 0.00000 0.00000 0.00000 -2.40820 D23 -1.30472 -0.00000 0.00000 0.00000 0.00000 -1.30472 D24 2.86466 -0.00000 0.00000 0.00000 0.00000 2.86466 D25 0.78565 -0.00000 0.00000 0.00000 0.00000 0.78565 D26 0.01000 0.00000 0.00000 0.00000 0.00000 0.01000 D27 -3.08264 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01228 0.00000 0.00000 -0.00000 -0.00000 -0.01228 D29 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D30 1.14398 0.00000 0.00000 -0.00000 -0.00000 1.14398 D31 -0.96065 -0.00000 0.00000 -0.00000 -0.00000 -0.96065 D32 -3.00859 -0.00000 0.00000 -0.00000 -0.00000 -3.00860 D33 -3.05028 0.00000 0.00000 -0.00000 -0.00000 -3.05029 D34 1.12827 -0.00000 0.00000 -0.00000 -0.00000 1.12827 D35 -0.91967 -0.00000 0.00000 -0.00000 -0.00000 -0.91968 D36 -0.96376 0.00000 0.00000 -0.00000 -0.00000 -0.96376 D37 -3.06839 -0.00000 0.00000 -0.00000 -0.00000 -3.06840 D38 1.16685 -0.00000 0.00000 -0.00000 -0.00000 1.16684 D39 -0.05642 -0.00000 0.00000 -0.00000 -0.00000 -0.05642 D40 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D41 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 D42 -1.09328 -0.00000 0.00000 -0.00000 -0.00000 -1.09328 D43 -2.18576 0.00000 0.00000 -0.00000 -0.00000 -2.18576 D44 1.02213 0.00000 0.00000 -0.00000 -0.00000 1.02212 D45 0.09828 -0.00000 0.00000 0.00000 0.00000 0.09828 D46 -3.02620 -0.00000 0.00000 0.00000 0.00000 -3.02620 D47 -1.96280 0.00000 0.00000 0.00000 0.00000 -1.96280 D48 1.19590 0.00000 0.00000 0.00000 0.00000 1.19591 D49 2.22108 0.00000 0.00000 0.00000 0.00000 2.22108 D50 -0.90340 0.00000 0.00000 0.00000 0.00000 -0.90340 D51 -3.10213 0.00000 0.00000 0.00000 0.00000 -3.10213 D52 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D53 -0.02502 0.00000 0.00000 0.00000 0.00000 -0.02502 D54 3.03977 0.00000 0.00000 0.00000 0.00000 3.03977 D55 0.06413 0.00000 0.00000 0.00000 0.00000 0.06413 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01197 0.00000 0.00000 0.00000 0.00000 -3.01197 D58 0.08241 -0.00000 0.00000 -0.00000 -0.00000 0.08240 D59 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D60 -0.06776 0.00000 0.00000 0.00000 0.00000 -0.06776 D61 0.07526 0.00000 0.00000 0.00000 0.00000 0.07526 D62 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D63 -3.10994 -0.00000 0.00000 -0.00000 -0.00000 -3.10994 D64 0.10789 0.00000 0.00000 -0.00000 -0.00000 0.10789 D65 0.10167 -0.00000 0.00000 -0.00000 -0.00000 0.10167 D66 -2.96368 -0.00000 0.00000 -0.00000 -0.00000 -2.96368 D67 -0.04347 0.00000 0.00000 0.00000 0.00000 -0.04347 D68 3.01821 -0.00000 0.00000 0.00000 0.00000 3.01821 D69 3.04514 -0.00000 0.00000 -0.00000 -0.00000 3.04514 D70 -0.04804 0.00000 0.00000 0.00000 0.00000 -0.04804 D71 0.08354 0.00000 0.00000 -0.00000 -0.00000 0.08354 D72 -3.11354 0.00000 0.00000 -0.00000 -0.00000 -3.11354 D73 -3.07486 0.00000 0.00000 -0.00000 -0.00000 -3.07486 D74 0.01124 0.00000 0.00000 -0.00000 -0.00000 0.01124 D75 0.00900 -0.00000 0.00000 -0.00000 -0.00000 0.00900 D76 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D77 -3.12208 -0.00000 0.00000 0.00000 0.00000 -3.12208 D78 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D79 -3.05998 0.00000 0.00000 0.00003 0.00003 -3.05995 D80 0.08098 0.00000 0.00000 0.00003 0.00003 0.08100 D81 0.09445 0.00000 0.00000 0.00003 0.00003 0.09448 D82 -3.04778 0.00000 0.00000 0.00003 0.00003 -3.04775 D83 -3.13859 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01062 0.00000 0.00000 0.00000 0.00000 0.01062 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13034 0.00000 0.00000 0.00000 0.00000 -3.13033 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D89 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D90 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D91 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D92 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D93 3.13277 0.00000 0.00000 -0.00000 -0.00000 3.13277 D94 -0.00614 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D95 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D96 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D97 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13763 D98 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D99 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D100 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D101 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D102 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D103 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D104 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D105 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D106 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.489681D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190753 5.343902 7.724498 2 9 0 -0.329443 7.413414 1.480331 3 9 0 2.979701 10.161964 4.814414 4 8 0 2.742700 5.924902 5.047976 5 1 0 1.793266 5.749218 5.016849 6 7 0 5.123513 6.102779 1.592577 7 7 0 4.904825 8.157553 2.514441 8 7 0 4.748801 7.196852 3.450207 9 7 0 1.894986 7.712881 8.752999 10 7 0 -0.120238 9.175073 15.933940 11 6 0 5.127311 7.450647 1.422643 12 6 0 4.877231 5.981659 2.881373 13 6 0 4.435285 7.538667 4.812260 14 6 0 2.942111 7.316139 5.145047 15 6 0 2.031346 8.100128 4.136881 16 6 0 1.214604 7.398314 3.245236 17 6 0 0.449513 8.102266 2.327014 18 6 0 0.413404 9.500360 2.323213 19 6 0 1.258637 10.157755 3.183344 20 6 0 2.072207 9.492246 4.052195 21 6 0 2.592117 7.835284 6.479893 22 6 0 2.219592 7.112607 7.602422 23 6 0 1.741283 5.491678 9.351182 24 6 0 1.635961 6.830639 9.731970 25 6 0 1.261840 7.311125 11.071244 26 6 0 1.077530 6.430505 12.144871 27 6 0 0.721795 6.905798 13.396501 28 6 0 0.545359 8.281331 13.594108 29 6 0 0.730389 9.170806 12.527601 30 6 0 1.085640 8.685403 11.280066 31 6 0 0.178229 8.775238 14.884801 32 1 0 5.305175 7.926660 0.468058 33 1 0 4.782730 5.062414 3.441054 34 1 0 1.208762 6.315876 3.197523 35 1 0 -0.322761 10.007356 1.701593 36 1 0 2.609461 8.912072 6.611832 37 1 0 1.565883 4.610388 9.952667 38 1 0 1.217513 5.362500 12.014330 39 1 0 0.581530 6.219779 14.224740 40 1 0 0.593812 10.235459 12.683868 41 1 0 1.231310 9.364593 10.447522 42 1 0 4.695956 8.585608 4.955315 43 1 0 5.025385 6.916164 5.490399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044423 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793918 4.937795 4.250108 0.000000 5 H 2.766522 4.447740 4.573941 0.966053 0.000000 6 N 6.839403 5.609375 5.608311 4.199964 4.789696 7 N 6.513641 5.387085 3.607443 4.009778 4.663037 8 N 5.314753 5.451226 3.712502 2.862720 3.644887 9 N 2.599491 7.611140 4.763094 4.200319 4.221983 10 N 9.349517 14.562074 11.585656 11.715981 11.600899 11 C 7.264649 5.457186 4.844334 4.599707 5.189319 12 C 5.574922 5.578735 4.981186 3.041975 3.758341 13 C 4.282061 5.815502 3.000070 2.350456 3.197538 14 C 3.332840 4.913519 2.865215 1.408803 1.947182 15 C 4.526941 3.619690 2.368459 2.463276 2.521468 16 C 5.023671 2.345037 3.635333 2.784940 2.488570 17 C 6.306609 1.340956 4.102605 4.171721 3.818077 18 C 7.043365 2.370151 3.637263 5.062988 4.819829 19 C 6.683120 3.599119 2.371174 4.857606 4.804452 20 C 5.541536 4.087046 1.361266 3.763918 3.875386 21 C 2.813738 5.805954 2.887470 2.392199 2.670268 22 C 1.773148 6.638378 4.201110 2.865218 2.953942 23 C 1.694096 8.362491 6.627783 4.439380 4.342289 24 C 2.558931 8.502470 6.089805 4.897452 4.840102 25 C 3.991686 9.722564 7.087048 6.355652 6.275163 26 C 4.686114 10.801763 8.442608 7.307143 7.196188 27 C 6.063742 11.973215 9.452670 8.645465 8.526681 28 C 6.766693 12.176295 9.303001 9.133315 9.029853 29 C 6.312500 11.236274 8.095372 8.398219 8.321561 30 C 5.002895 9.982746 6.897271 7.014638 6.953402 31 C 8.191108 13.483030 10.544380 10.557653 10.447087 32 H 8.308200 5.747785 5.412507 5.616847 6.145425 33 H 5.014526 5.958686 5.580541 2.736386 3.448438 34 H 4.733132 2.553314 4.532434 2.435159 1.993161 35 H 8.021281 2.603371 4.540904 6.104241 5.796570 36 H 3.761008 6.100446 2.220365 3.374401 3.635078 37 H 2.427600 9.123031 7.695487 5.212373 5.070595 38 H 4.398886 10.842715 8.830570 7.153501 7.031770 39 H 6.753510 12.832560 10.480758 9.432423 9.299193 40 H 7.146530 11.590322 8.223513 9.028037 8.963717 41 H 4.949883 9.308789 5.951855 6.578059 6.548201 42 H 4.945005 6.221269 2.334584 3.301992 4.058879 43 H 3.936794 6.708359 3.895766 2.527645 3.468805 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017946 6.940927 6.044018 0.000000 10 N 15.575962 14.365568 13.544906 7.600332 0.000000 11 C 1.358544 1.319559 2.078147 8.015660 15.527013 12 C 1.317695 2.206788 1.347872 6.809325 14.336739 13 C 3.591906 2.425584 1.438860 4.691790 12.129401 14 C 4.341751 3.388261 2.480089 3.777723 11.368105 15 C 4.474862 3.300377 2.944825 4.634339 12.039743 16 C 4.437258 3.837738 3.545863 5.558536 12.881843 17 C 5.136499 4.459595 4.534888 6.598052 13.661038 18 C 5.853419 4.691754 5.037056 6.836103 13.625067 19 C 5.823284 4.212235 4.584693 6.115832 12.862528 20 C 5.181571 3.488527 3.577063 5.029423 12.086491 21 C 5.770216 4.601878 3.773312 2.380753 9.926273 22 C 6.750610 5.847216 4.862600 1.337732 8.896222 23 C 8.485804 7.990989 6.839173 2.305470 7.769515 24 C 8.884961 8.033611 7.020288 1.343067 6.858938 25 C 10.306200 9.338451 8.381657 2.436502 5.387972 26 C 11.306117 10.506001 9.469039 3.717192 4.829528 27 C 12.623493 11.725351 10.734535 4.856940 3.506739 28 C 13.028520 11.907111 11.033756 5.057763 2.591641 29 C 12.177319 10.895686 10.121424 4.210636 3.510944 30 C 10.808413 9.576063 8.771615 2.826111 4.832438 31 C 14.431947 13.257000 12.414966 6.455606 1.161741 32 H 2.150369 2.097922 3.120158 8.961883 16.437370 33 H 2.148339 3.233172 2.134727 6.601575 14.036568 34 H 4.236335 4.185601 3.656753 5.769388 13.120882 35 H 6.702202 5.604475 6.056181 7.739854 14.258100 36 H 6.277381 4.756744 4.185049 2.555998 9.717104 37 H 9.207337 8.891463 7.687831 3.342600 7.710705 38 H 11.154272 10.566764 9.443466 4.076708 5.629265 39 H 13.424412 12.632377 11.593593 5.821896 3.485341 40 H 12.673357 11.239207 10.571545 4.848524 3.492457 41 H 10.207778 8.825272 8.126147 2.457646 5.653617 42 H 4.201815 2.486910 2.048606 4.798905 12.003058 43 H 3.982994 3.226748 2.077900 4.591156 11.859496 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519507 0.000000 14 C 4.318504 3.263395 1.545909 0.000000 15 C 4.168202 3.763413 2.559355 1.568609 0.000000 16 C 4.316695 3.943874 3.584417 2.569108 1.398084 17 C 4.808771 4.940543 4.730799 3.843481 2.403709 18 C 5.218550 5.711265 5.120461 4.373549 2.804955 19 C 5.039358 5.534002 4.427649 3.841503 2.395858 20 C 4.518443 4.643620 3.158846 2.585827 1.395289 21 C 5.670178 4.648334 2.503248 1.474388 2.423698 22 C 6.838037 5.534472 3.588290 2.569464 3.608408 23 C 8.841067 7.206433 5.661239 4.739432 5.837558 24 C 9.034315 7.626092 5.704478 4.793913 5.750909 25 C 10.395038 9.050554 7.021212 6.159801 7.021400 26 C 11.506849 10.022554 8.140622 7.297845 8.235612 27 C 12.770226 11.344143 9.374418 8.554804 9.427720 28 C 13.031841 11.782033 9.633480 8.835307 9.574975 29 C 12.066978 10.973453 8.713015 7.926766 8.558214 30 C 10.725134 9.603355 7.373441 6.554374 7.229246 31 C 14.404084 13.189654 11.004895 10.228921 10.927378 32 H 1.081415 3.128938 4.447397 5.275513 4.920194 33 H 3.145850 1.080363 2.851798 3.372053 4.157162 34 H 4.448924 3.697203 3.809598 2.792467 2.177750 35 H 6.026429 6.681169 6.197554 5.455219 3.887153 36 H 5.950043 5.257987 2.908322 2.192970 2.668118 37 H 9.670167 7.927711 6.575110 5.685798 6.798405 38 H 11.481756 9.858388 8.182883 7.346972 8.379209 39 H 13.640852 12.131847 10.256007 9.445378 10.363522 40 H 12.454837 11.512228 9.164705 8.418477 8.926204 41 H 10.014511 9.054479 6.734660 5.936265 6.485608 42 H 3.735501 3.333863 1.088347 2.173367 2.829430 43 H 4.103985 2.775296 1.093435 2.149251 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398565 0.000000 19 C 2.760485 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542808 4.680644 4.979684 4.247266 2.984886 22 C 4.480703 5.651772 6.069079 5.452027 4.276506 23 C 6.418351 7.604128 8.199093 7.749028 6.647805 24 C 6.525145 7.606449 7.969425 7.355037 6.287631 25 C 7.826636 8.817445 9.057629 8.385837 7.394662 26 C 8.953153 9.978952 10.311645 9.707427 8.709479 27 C 10.175147 11.137289 11.377370 10.731821 9.789247 28 C 10.408015 11.268924 11.337395 10.602534 9.738875 29 C 9.462479 10.260246 10.214628 9.411071 8.586984 30 C 8.138287 8.994545 9.018939 8.231321 7.339374 31 C 11.766455 12.578732 12.584697 11.832274 11.020281 32 H 4.972387 5.202308 5.463291 5.359574 5.074366 33 H 4.269226 5.409117 6.327395 6.200656 5.229133 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395076 36 H 3.946018 4.866295 4.853968 3.889856 2.678990 37 H 7.272246 8.461091 9.135020 8.757363 7.674924 38 H 9.002309 10.096546 10.568171 10.049004 9.010044 39 H 11.060707 12.046454 12.346530 11.742169 10.789431 40 H 9.875350 10.575242 10.388267 9.524073 8.788844 41 H 7.465886 8.255139 8.166504 7.307402 6.451635 42 H 4.056334 5.017356 5.109303 4.174528 2.919191 43 H 4.449188 5.687920 6.162751 5.478941 4.174432 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802723 2.431944 0.000000 24 C 3.535471 2.226008 1.396034 0.000000 25 C 4.808834 3.604085 2.549288 1.471220 0.000000 26 C 6.029872 4.733225 3.021037 2.508793 1.400763 27 C 7.225061 5.988115 4.404963 3.777582 2.421313 28 C 7.416215 6.330030 5.216783 4.267321 2.796335 29 C 6.467181 5.541778 4.964628 3.756594 2.421122 30 C 5.102336 4.157475 3.788184 2.477822 1.401175 31 C 8.795047 7.743678 6.621619 5.697202 4.226234 32 H 6.596302 7.815539 9.876252 10.024194 11.364638 33 H 4.660701 5.299995 6.660651 7.252889 8.699033 34 H 3.872495 4.589083 6.231404 6.568598 7.936549 35 H 6.003879 7.047192 9.119640 8.855229 9.877803 36 H 1.084980 2.090774 4.467310 3.874961 4.925999 37 H 4.849048 3.494580 1.081306 2.232294 2.938986 38 H 6.215641 4.850977 2.717238 2.745851 2.165299 39 H 8.163025 6.880079 5.062285 4.655100 3.405641 40 H 6.945745 6.181946 5.909902 4.625210 3.405663 41 H 4.464601 3.760683 4.057278 2.663959 2.146320 42 H 2.704342 3.912708 6.134015 5.938007 7.128959 43 H 2.782925 3.517343 5.264992 5.430142 6.742856 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450572 1.429900 2.453109 3.718277 32 H 12.508374 13.754787 13.966920 12.957977 11.630979 33 H 9.558065 10.908720 11.463038 10.764093 9.393861 34 H 8.949044 10.227623 10.601514 9.768819 8.423616 35 H 11.127296 12.144201 12.048432 10.909234 9.771299 36 H 6.254558 7.322577 7.308251 6.212421 4.915873 37 H 2.890860 4.223906 5.270426 5.303372 4.312582 38 H 1.085021 2.130235 3.386306 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873210 3.397792 2.148303 1.084273 42 H 8.332298 9.479944 9.588994 8.567830 7.283325 43 H 7.752640 9.001524 9.359724 8.547083 7.223022 31 32 33 34 35 31 C 0.000000 32 H 15.324756 0.000000 33 H 12.881996 4.161197 0.000000 34 H 11.987615 5.179305 3.795223 0.000000 35 H 13.250135 6.125729 7.317391 4.267364 0.000000 36 H 8.623898 6.781142 5.440294 4.512172 5.823059 37 H 6.602841 10.720904 7.276918 6.976259 10.038648 38 H 4.578918 12.514005 9.289881 8.868207 11.414889 39 H 2.669963 14.644882 11.630884 11.045459 13.114598 40 H 2.673773 13.294868 11.390216 10.282608 11.022817 41 H 4.598453 10.874453 8.956111 7.864964 8.906152 42 H 10.910569 4.576116 3.835806 4.516861 6.147812 43 H 10.733400 5.130623 2.774002 4.492687 7.246598 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612410 2.222047 0.000000 39 H 8.325701 4.670086 2.454651 0.000000 40 H 6.533284 6.328175 4.958126 4.301177 0.000000 41 H 4.100803 4.791585 4.297887 4.957766 2.483154 42 H 2.684044 7.111488 8.503981 10.413832 8.903939 43 H 3.328356 6.098901 7.712033 9.824537 9.077585 41 42 43 41 H 0.000000 42 H 6.540255 0.000000 43 H 6.705437 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179568 0.0584191 0.0553544 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3544972003 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= -0.000028 0.000017 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1709 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 408. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3072 2926. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000387 -0.000000036 -0.000000005 2 9 -0.000000576 -0.000000179 0.000000296 3 9 -0.000000491 0.000000137 0.000000008 4 8 -0.000000093 0.000000042 -0.000000133 5 1 -0.000000009 -0.000000023 0.000000024 6 7 -0.000000165 0.000000366 -0.000000258 7 7 -0.000000842 0.000000375 -0.000000365 8 7 -0.000000062 0.000000317 -0.000000258 9 7 0.000000200 -0.000000029 -0.000000011 10 7 0.000000861 -0.000000329 0.000000276 11 6 -0.000000613 0.000000346 -0.000000302 12 6 -0.000000723 0.000000270 -0.000000430 13 6 -0.000000157 0.000000227 -0.000000229 14 6 -0.000000078 0.000000117 -0.000000158 15 6 -0.000000386 -0.000000068 0.000000089 16 6 -0.000000397 -0.000000065 0.000000109 17 6 -0.000000551 -0.000000184 0.000000181 18 6 -0.000000735 -0.000000075 0.000000273 19 6 -0.000000672 -0.000000024 0.000000141 20 6 -0.000000491 0.000000018 -0.000000139 21 6 -0.000000105 0.000000113 -0.000000056 22 6 0.000000053 0.000000011 0.000000041 23 6 0.000000419 -0.000000063 -0.000000005 24 6 0.000000494 -0.000000102 0.000000066 25 6 0.000000485 -0.000000143 0.000000096 26 6 0.000000711 -0.000000177 0.000000113 27 6 0.000000789 -0.000000254 0.000000136 28 6 0.000000686 -0.000000232 0.000000198 29 6 0.000000501 -0.000000187 0.000000151 30 6 0.000000369 -0.000000136 0.000000135 31 6 0.000000777 -0.000000277 0.000000250 32 1 -0.000000750 0.000000387 -0.000000332 33 1 -0.000000147 0.000000300 -0.000000327 34 1 -0.000000282 -0.000000066 0.000000111 35 1 -0.000000832 -0.000000191 0.000000304 36 1 -0.000000161 0.000000050 -0.000000023 37 1 0.000000633 -0.000000088 0.000000029 38 1 0.000000791 -0.000000147 0.000000084 39 1 0.000000960 -0.000000243 0.000000160 40 1 0.000000392 -0.000000214 0.000000206 41 1 0.000000232 -0.000000131 0.000000134 42 1 -0.000000328 0.000000278 -0.000000263 43 1 -0.000000095 0.000000309 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000960 RMS 0.000000346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000036 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 35 DE= -1.14D-11 DEPred=-4.49D-12 R= 2.53D+00 Trust test= 2.53D+00 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00333 0.00469 0.00476 0.00942 Eigenvalues --- 0.01245 0.01509 0.01544 0.01711 0.01796 Eigenvalues --- 0.01833 0.01872 0.01954 0.02031 0.02055 Eigenvalues --- 0.02073 0.02075 0.02138 0.02143 0.02176 Eigenvalues --- 0.02179 0.02185 0.02209 0.02216 0.02225 Eigenvalues --- 0.02296 0.02305 0.02409 0.02490 0.02509 Eigenvalues --- 0.02545 0.03142 0.03980 0.04764 0.04879 Eigenvalues --- 0.05529 0.06161 0.06416 0.07255 0.07432 Eigenvalues --- 0.07926 0.08217 0.09460 0.12704 0.12897 Eigenvalues --- 0.15568 0.15653 0.15822 0.15966 0.15986 Eigenvalues --- 0.16000 0.16001 0.16007 0.16011 0.16122 Eigenvalues --- 0.16268 0.16575 0.19210 0.20920 0.22039 Eigenvalues --- 0.22534 0.22949 0.23357 0.23562 0.23757 Eigenvalues --- 0.23896 0.24448 0.24502 0.24781 0.24907 Eigenvalues --- 0.25063 0.25156 0.25206 0.25873 0.26119 Eigenvalues --- 0.27329 0.28484 0.32085 0.33516 0.34252 Eigenvalues --- 0.34428 0.34696 0.34954 0.35237 0.35325 Eigenvalues --- 0.35368 0.35392 0.35459 0.35539 0.35705 Eigenvalues --- 0.35854 0.35934 0.36386 0.36832 0.39541 Eigenvalues --- 0.40365 0.40720 0.40996 0.41854 0.42465 Eigenvalues --- 0.43498 0.43808 0.44674 0.45519 0.45715 Eigenvalues --- 0.46299 0.46685 0.46811 0.47306 0.49075 Eigenvalues --- 0.49265 0.51218 0.51729 0.52423 0.52714 Eigenvalues --- 0.53787 0.54093 0.54497 0.55752 0.56995 Eigenvalues --- 0.60305 0.66517 1.26826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.90951433D-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= 7.91743385D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 0.00000 0.00000 -0.00000 -0.00000 3.35076 R2 3.20138 -0.00000 0.00000 -0.00000 -0.00000 3.20138 R3 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R4 2.57242 0.00000 0.00000 -0.00000 -0.00000 2.57242 R5 1.82558 -0.00000 0.00000 -0.00000 -0.00000 1.82558 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49008 -0.00000 0.00000 -0.00000 -0.00000 2.49008 R9 2.55144 0.00000 0.00000 0.00000 0.00000 2.55144 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.54711 0.00000 0.00000 -0.00000 -0.00000 2.54711 R12 2.71905 -0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.52795 -0.00000 0.00000 -0.00000 -0.00000 2.52795 R14 2.53803 -0.00000 0.00000 0.00000 0.00000 2.53803 R15 2.19537 -0.00000 0.00000 -0.00000 -0.00000 2.19537 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04159 -0.00000 0.00000 0.00000 0.00000 2.04159 R18 2.92134 -0.00000 0.00000 -0.00000 -0.00000 2.92134 R19 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R20 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.96424 -0.00000 0.00000 -0.00000 -0.00000 2.96424 R22 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R23 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R24 2.63671 0.00000 0.00000 0.00000 0.00000 2.63671 R25 2.62124 -0.00000 0.00000 -0.00000 -0.00000 2.62124 R26 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R27 2.64291 0.00000 0.00000 0.00000 0.00000 2.64291 R28 2.59548 -0.00000 0.00000 -0.00000 -0.00000 2.59548 R29 2.05746 0.00000 0.00000 0.00000 0.00000 2.05746 R30 2.57703 -0.00000 0.00000 -0.00000 -0.00000 2.57703 R31 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R32 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R33 2.63812 -0.00000 0.00000 0.00000 0.00000 2.63812 R34 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R35 2.78020 -0.00000 0.00000 0.00000 0.00000 2.78020 R36 2.64706 -0.00000 0.00000 0.00000 0.00000 2.64706 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.61782 -0.00000 0.00000 -0.00000 -0.00000 2.61782 R39 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.64753 0.00000 0.00000 -0.00000 -0.00000 2.64753 R43 2.70212 0.00000 0.00000 0.00000 0.00000 2.70212 R44 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R45 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 A1 1.55421 -0.00000 0.00000 -0.00000 -0.00000 1.55421 A2 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A3 1.78653 0.00000 0.00000 0.00000 0.00000 1.78653 A4 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A5 1.91558 0.00000 0.00000 0.00000 0.00000 1.91558 A6 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A7 2.25807 0.00000 0.00000 -0.00000 -0.00000 2.25807 A8 1.95948 -0.00000 0.00000 0.00000 0.00000 1.95948 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.15028 -0.00000 0.00000 -0.00000 -0.00000 2.15028 A11 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A12 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A13 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87629 0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.91160 0.00000 0.00000 0.00000 0.00000 1.91161 A18 1.91933 0.00000 0.00000 0.00000 0.00000 1.91933 A19 1.88158 0.00000 0.00000 0.00000 0.00000 1.88158 A20 1.91439 -0.00000 0.00000 0.00000 0.00000 1.91439 A21 1.83800 0.00000 0.00000 0.00000 0.00000 1.83800 A22 1.94668 -0.00000 0.00000 -0.00000 -0.00000 1.94668 A23 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A24 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A25 1.95357 -0.00000 0.00000 0.00000 0.00000 1.95357 A26 1.84219 -0.00000 0.00000 -0.00000 -0.00000 1.84219 A27 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A28 2.11843 0.00000 0.00000 0.00000 0.00000 2.11843 A29 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A30 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A31 2.13261 -0.00000 0.00000 0.00000 0.00000 2.13261 A32 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 A33 2.06880 -0.00000 0.00000 -0.00000 -0.00000 2.06880 A34 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A35 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A36 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 A37 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07661 A38 2.15408 -0.00000 0.00000 0.00000 0.00000 2.15408 A39 2.13241 -0.00000 0.00000 -0.00000 -0.00000 2.13241 A40 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06735 A41 2.11107 -0.00000 0.00000 0.00000 0.00000 2.11107 A42 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A43 2.23121 -0.00000 0.00000 0.00000 0.00000 2.23121 A44 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 A45 2.00785 -0.00000 0.00000 -0.00000 -0.00000 2.00785 A46 1.96540 0.00000 0.00000 0.00000 0.00000 1.96540 A47 2.18979 0.00000 0.00000 0.00000 0.00000 2.18979 A48 2.12684 -0.00000 0.00000 -0.00000 -0.00000 2.12684 A49 1.94506 0.00000 0.00000 0.00000 0.00000 1.94506 A50 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23666 A52 2.00057 0.00000 0.00000 -0.00000 -0.00000 2.00056 A53 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A54 2.19042 0.00000 0.00000 0.00000 0.00000 2.19042 A55 2.12452 -0.00000 0.00000 0.00000 0.00000 2.12452 A56 2.08055 -0.00000 0.00000 -0.00000 -0.00000 2.08055 A57 2.07811 0.00000 0.00000 -0.00000 -0.00000 2.07811 A58 2.10668 -0.00000 0.00000 0.00000 0.00000 2.10668 A59 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A60 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 A61 2.09060 -0.00000 0.00000 0.00000 0.00000 2.09060 A62 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A63 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A64 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A65 2.09307 0.00000 0.00000 0.00000 0.00000 2.09307 A66 2.09641 -0.00000 0.00000 0.00000 0.00000 2.09641 A67 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A68 2.09076 0.00000 0.00000 0.00000 0.00000 2.09077 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10627 -0.00000 0.00000 0.00000 0.00000 2.10627 A71 2.07493 0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A73 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08639 D3 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D4 3.12942 -0.00000 0.00000 0.00000 0.00000 3.12943 D5 -2.88582 0.00000 0.00000 0.00000 0.00000 -2.88582 D6 -0.79290 0.00000 0.00000 0.00000 0.00000 -0.79290 D7 1.26886 -0.00000 0.00000 0.00000 0.00000 1.26886 D8 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D9 3.13751 0.00000 0.00000 0.00000 0.00000 3.13751 D10 -0.00589 -0.00000 0.00000 -0.00001 -0.00001 -0.00590 D11 3.13453 0.00000 0.00000 0.00000 0.00000 3.13453 D12 -0.00482 -0.00000 0.00000 -0.00001 -0.00001 -0.00483 D13 -3.10350 -0.00000 0.00000 -0.00000 -0.00000 -3.10350 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00115 D15 -3.13355 0.00000 0.00000 0.00000 0.00000 -3.13355 D16 0.00713 0.00000 0.00000 0.00001 0.00001 0.00714 D17 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D18 3.10104 0.00000 0.00000 0.00001 0.00001 3.10104 D19 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D20 1.78462 -0.00000 0.00000 -0.00000 -0.00000 1.78462 D21 -0.32919 -0.00000 0.00000 -0.00000 -0.00000 -0.32919 D22 -2.40820 -0.00000 0.00000 -0.00000 -0.00000 -2.40821 D23 -1.30472 0.00000 0.00000 0.00000 0.00000 -1.30471 D24 2.86466 0.00000 0.00000 0.00000 0.00000 2.86466 D25 0.78565 0.00000 0.00000 0.00000 0.00000 0.78565 D26 0.01000 -0.00000 0.00000 -0.00000 -0.00000 0.01000 D27 -3.08264 -0.00000 0.00000 -0.00000 -0.00000 -3.08264 D28 -0.01228 -0.00000 0.00000 0.00000 0.00000 -0.01228 D29 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D30 1.14398 0.00000 0.00000 0.00000 0.00000 1.14398 D31 -0.96065 0.00000 0.00000 0.00000 0.00000 -0.96065 D32 -3.00860 0.00000 0.00000 0.00001 0.00001 -3.00859 D33 -3.05029 -0.00000 0.00000 0.00000 0.00000 -3.05028 D34 1.12827 0.00000 0.00000 0.00000 0.00000 1.12827 D35 -0.91968 0.00000 0.00000 0.00001 0.00001 -0.91967 D36 -0.96376 -0.00000 0.00000 0.00000 0.00000 -0.96376 D37 -3.06840 0.00000 0.00000 0.00000 0.00000 -3.06839 D38 1.16684 0.00000 0.00000 0.00001 0.00001 1.16685 D39 -0.05642 0.00000 0.00000 0.00000 0.00000 -0.05642 D40 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D41 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 D42 -1.09328 0.00000 0.00000 0.00000 0.00000 -1.09328 D43 -2.18576 -0.00000 0.00000 0.00000 0.00000 -2.18576 D44 1.02212 -0.00000 0.00000 0.00000 0.00000 1.02213 D45 0.09828 -0.00000 0.00000 -0.00000 -0.00000 0.09827 D46 -3.02620 0.00000 0.00000 -0.00000 -0.00000 -3.02620 D47 -1.96280 -0.00000 0.00000 -0.00001 -0.00001 -1.96281 D48 1.19591 -0.00000 0.00000 -0.00000 -0.00000 1.19590 D49 2.22108 -0.00000 0.00000 -0.00000 -0.00000 2.22107 D50 -0.90340 -0.00000 0.00000 -0.00000 -0.00000 -0.90340 D51 -3.10213 -0.00000 0.00000 -0.00000 -0.00000 -3.10213 D52 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D53 -0.02502 -0.00000 0.00000 -0.00000 -0.00000 -0.02502 D54 3.03977 -0.00000 0.00000 -0.00000 -0.00000 3.03977 D55 0.06413 -0.00000 0.00000 -0.00000 -0.00000 0.06413 D56 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01197 -0.00000 0.00000 -0.00000 -0.00000 -3.01197 D58 0.08240 0.00000 0.00000 0.00000 0.00000 0.08241 D59 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D60 -0.06776 -0.00000 0.00000 -0.00000 -0.00000 -0.06776 D61 0.07526 -0.00000 0.00000 -0.00000 -0.00000 0.07526 D62 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D63 -3.10994 0.00000 0.00000 0.00000 0.00000 -3.10994 D64 0.10789 -0.00000 0.00000 0.00000 0.00000 0.10789 D65 0.10167 0.00000 0.00000 0.00000 0.00000 0.10168 D66 -2.96368 0.00000 0.00000 0.00000 0.00000 -2.96368 D67 -0.04347 -0.00000 0.00000 -0.00000 -0.00000 -0.04347 D68 3.01821 0.00000 0.00000 -0.00000 -0.00000 3.01821 D69 3.04514 0.00000 0.00000 0.00000 0.00000 3.04514 D70 -0.04804 -0.00000 0.00000 -0.00000 -0.00000 -0.04804 D71 0.08354 -0.00000 0.00000 0.00000 0.00000 0.08354 D72 -3.11354 -0.00000 0.00000 0.00000 0.00000 -3.11354 D73 -3.07486 -0.00000 0.00000 -0.00000 -0.00000 -3.07487 D74 0.01124 -0.00000 0.00000 0.00000 0.00000 0.01124 D75 0.00900 0.00000 0.00000 0.00000 0.00000 0.00900 D76 3.13834 0.00000 0.00000 0.00000 0.00000 3.13835 D77 -3.12208 0.00000 0.00000 -0.00001 -0.00001 -3.12208 D78 0.00727 -0.00000 0.00000 -0.00000 -0.00000 0.00726 D79 -3.05995 -0.00000 0.00000 -0.00006 -0.00006 -3.06001 D80 0.08100 -0.00000 0.00000 -0.00005 -0.00005 0.08095 D81 0.09448 -0.00000 0.00000 -0.00006 -0.00006 0.09442 D82 -3.04775 -0.00000 0.00000 -0.00006 -0.00006 -3.04781 D83 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D84 0.01062 -0.00000 0.00000 -0.00001 -0.00001 0.01062 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00363 D86 -3.13033 -0.00000 0.00000 -0.00001 -0.00001 -3.13034 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D89 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00331 D90 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D91 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D92 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D93 3.13277 -0.00000 0.00000 0.00000 0.00000 3.13277 D94 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00613 D95 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00129 D96 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D97 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D98 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D99 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D100 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D101 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D102 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D103 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D104 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D105 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D106 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-9.266856D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190769 5.343900 7.724503 2 9 0 -0.329449 7.413382 1.480345 3 9 0 2.979688 10.161961 4.814410 4 8 0 2.742718 5.924898 5.047980 5 1 0 1.793285 5.749207 5.016853 6 7 0 5.123520 6.102803 1.592568 7 7 0 4.904813 8.157573 2.514438 8 7 0 4.748803 7.196867 3.450202 9 7 0 1.894991 7.712879 8.752999 10 7 0 -0.120241 9.175081 15.933935 11 6 0 5.127304 7.450672 1.422638 12 6 0 4.877238 5.981677 2.881363 13 6 0 4.435290 7.538676 4.812257 14 6 0 2.942119 7.316137 5.145049 15 6 0 2.031345 8.100118 4.136884 16 6 0 1.214605 7.398297 3.245244 17 6 0 0.449505 8.102241 2.327024 18 6 0 0.413385 9.500335 2.323221 19 6 0 1.258618 10.157737 3.183347 20 6 0 2.072196 9.492235 4.052195 21 6 0 2.592123 7.835282 6.479894 22 6 0 2.219601 7.112605 7.602424 23 6 0 1.741291 5.491677 9.351184 24 6 0 1.635965 6.830638 9.731971 25 6 0 1.261840 7.311126 11.071243 26 6 0 1.077465 6.430501 12.144856 27 6 0 0.721729 6.905797 13.396484 28 6 0 0.545357 8.281336 13.594105 29 6 0 0.730451 9.170815 12.527613 30 6 0 1.085702 8.685409 11.280078 31 6 0 0.178226 8.775245 14.884797 32 1 0 5.305163 7.926689 0.468054 33 1 0 4.782746 5.062430 3.441042 34 1 0 1.208770 6.315858 3.197534 35 1 0 -0.322787 10.007325 1.701604 36 1 0 2.609462 8.912070 6.611832 37 1 0 1.565897 4.610386 9.952670 38 1 0 1.217394 5.362490 12.014305 39 1 0 0.581412 6.219774 14.224712 40 1 0 0.593923 10.235472 12.683889 41 1 0 1.231420 9.364602 10.447545 42 1 0 4.695955 8.585618 4.955314 43 1 0 5.025397 6.916175 5.490392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044413 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793919 4.937794 4.250108 0.000000 5 H 2.766520 4.447737 4.573941 0.966053 0.000000 6 N 6.839414 5.609375 5.608301 4.199969 4.789700 7 N 6.513644 5.387084 3.607430 4.009779 4.663036 8 N 5.314760 5.451225 3.712494 2.862722 3.644887 9 N 2.599491 7.611132 4.763093 4.200320 4.221983 10 N 9.349519 14.562061 11.585652 11.715982 11.600900 11 C 7.264656 5.457186 4.844322 4.599711 5.189320 12 C 5.574932 5.578729 4.981178 3.041977 3.758340 13 C 4.282066 5.815503 3.000068 2.350456 3.197537 14 C 3.332841 4.913519 2.865214 1.408803 1.947182 15 C 4.526937 3.619690 2.368459 2.463276 2.521467 16 C 5.023664 2.345037 3.635333 2.784940 2.488567 17 C 6.306601 1.340956 4.102605 4.171720 3.818074 18 C 7.043357 2.370151 3.637263 5.062988 4.819827 19 C 6.683115 3.599119 2.371174 4.857606 4.804451 20 C 5.541533 4.087046 1.361266 3.763918 3.875386 21 C 2.813738 5.805951 2.887470 2.392200 2.670269 22 C 1.773148 6.638371 4.201110 2.865219 2.953942 23 C 1.694096 8.362477 6.627783 4.439381 4.342286 24 C 2.558931 8.502457 6.089804 4.897453 4.840101 25 C 3.991686 9.722550 7.087047 6.355653 6.275163 26 C 4.686114 10.801724 8.442611 7.307144 7.196178 27 C 6.063743 11.973178 9.452671 8.645466 8.526673 28 C 6.766694 12.176281 9.302998 9.133316 9.029854 29 C 6.312501 11.236284 8.095365 8.398220 8.321570 30 C 5.002896 9.982759 6.897265 7.014640 6.953412 31 C 8.191109 13.483016 10.544376 10.557654 10.447087 32 H 8.308207 5.747789 5.412493 5.616851 6.145428 33 H 5.014539 5.958678 5.580535 2.736387 3.448437 34 H 4.733125 2.553314 4.532434 2.435159 1.993157 35 H 8.021271 2.603371 4.540904 6.104240 5.796568 36 H 3.761008 6.100445 2.220366 3.374402 3.635080 37 H 2.427599 9.123015 7.695486 5.212373 5.070593 38 H 4.398887 10.842656 8.830577 7.153503 7.031752 39 H 6.753511 12.832508 10.480761 9.432423 9.299179 40 H 7.146532 11.590350 8.223502 9.028039 8.963732 41 H 4.949885 9.308826 5.951843 6.578061 6.548220 42 H 4.945007 6.221273 2.334584 3.301992 4.058879 43 H 3.936803 6.708358 3.895767 2.527643 3.468804 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017950 6.940924 6.044020 0.000000 10 N 15.575966 14.365563 13.544907 7.600331 0.000000 11 C 1.358544 1.319559 2.078146 8.015659 15.527010 12 C 1.317695 2.206788 1.347872 6.809329 14.336745 13 C 3.591906 2.425584 1.438860 4.691792 12.129402 14 C 4.341752 3.388258 2.480088 3.777723 11.368104 15 C 4.474859 3.300372 2.944821 4.634335 12.039737 16 C 4.437258 3.837735 3.545862 5.558530 12.881834 17 C 5.136496 4.459591 4.534886 6.598044 13.661026 18 C 5.853413 4.691747 5.037052 6.836095 13.625053 19 C 5.823276 4.212224 4.584687 6.115826 12.862517 20 C 5.181563 3.488515 3.577056 5.029420 12.086485 21 C 5.770217 4.601874 3.773311 2.380753 9.926272 22 C 6.750615 5.847214 4.862603 1.337731 8.896221 23 C 8.485816 7.990993 6.839181 2.305469 7.769516 24 C 8.884969 8.033611 7.020293 1.343067 6.858938 25 C 10.306207 9.338450 8.381661 2.436502 5.387973 26 C 11.306136 10.506013 9.469057 3.717194 4.829528 27 C 12.623510 11.725360 10.734551 4.856941 3.506740 28 C 13.028526 11.907108 11.033758 5.057763 2.591641 29 C 12.177313 10.895670 10.121414 4.210634 3.510944 30 C 10.808408 9.576047 8.771604 2.826109 4.832438 31 C 14.431951 13.256995 12.414967 6.455606 1.161741 32 H 2.150369 2.097922 3.120157 8.961881 16.437365 33 H 2.148339 3.233173 2.134727 6.601583 14.036579 34 H 4.236340 4.185603 3.656754 5.769382 13.120875 35 H 6.702196 5.604469 6.056177 7.739844 14.258081 36 H 6.277379 4.756736 4.185046 2.555998 9.717101 37 H 9.207350 8.891467 7.687839 3.342600 7.710709 38 H 11.154303 10.566788 9.443498 4.076712 5.629264 39 H 13.424436 12.632394 11.593616 5.821897 3.485341 40 H 12.673343 11.239181 10.571525 4.848520 3.492457 41 H 10.207761 8.825244 8.126123 2.457641 5.653617 42 H 4.201814 2.486910 2.048606 4.798904 12.003055 43 H 3.982993 3.226749 2.077900 4.591164 11.859504 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519506 0.000000 14 C 4.318504 3.263393 1.545909 0.000000 15 C 4.168198 3.763407 2.559355 1.568608 0.000000 16 C 4.316695 3.943868 3.584418 2.569107 1.398084 17 C 4.808769 4.940536 4.730800 3.843481 2.403708 18 C 5.218544 5.711256 5.120461 4.373548 2.804955 19 C 5.039348 5.533993 4.427649 3.841502 2.395858 20 C 4.518433 4.643611 3.158845 2.585827 1.395289 21 C 5.670176 4.648335 2.503248 1.474388 2.423697 22 C 6.838039 5.534477 3.588292 2.569465 3.608405 23 C 8.841074 7.206444 5.661245 4.739432 5.837552 24 C 9.034318 7.626100 5.704483 4.793913 5.750905 25 C 10.395040 9.050562 7.021216 6.159801 7.021395 26 C 11.506863 10.022575 8.140641 7.297848 8.235600 27 C 12.770238 11.344162 9.374435 8.554806 9.427709 28 C 13.031840 11.782040 9.633482 8.835307 9.574969 29 C 12.066966 10.973448 8.713003 7.926762 8.558215 30 C 10.725122 9.603349 7.373428 6.554371 7.229248 31 C 14.404082 13.189660 11.004897 10.228920 10.927373 32 H 1.081415 3.128938 4.447397 5.275513 4.920191 33 H 3.145850 1.080363 2.851798 3.372053 4.157157 34 H 4.448929 3.697201 3.809600 2.792467 2.177750 35 H 6.026424 6.681161 6.197554 5.455218 3.887153 36 H 5.950038 5.257985 2.908321 2.192970 2.668118 37 H 9.670175 7.927723 6.575115 5.685798 6.798399 38 H 11.481781 9.858421 8.182917 7.346978 8.379193 39 H 13.640870 12.131874 10.256031 9.445381 10.363506 40 H 12.454816 11.512214 9.164682 8.418472 8.926210 41 H 10.014489 9.054461 6.734631 5.936259 6.485618 42 H 3.735500 3.333863 1.088347 2.173367 2.829432 43 H 4.103985 2.775296 1.093435 2.149251 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398566 0.000000 19 C 2.760486 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542806 4.680642 4.979681 4.247264 2.984885 22 C 4.480698 5.651766 6.069073 5.452023 4.276504 23 C 6.418341 7.604116 8.199081 7.749019 6.647800 24 C 6.525137 7.606438 7.969414 7.355029 6.287627 25 C 7.826628 8.817433 9.057616 8.385828 7.394657 26 C 8.953129 9.978921 10.311614 9.707406 8.709470 27 C 10.175125 11.137259 11.377339 10.731800 9.789237 28 C 10.408006 11.268912 11.337381 10.602524 9.738869 29 C 9.462484 10.260253 10.214632 9.411072 8.586984 30 C 8.138294 8.994554 9.018946 8.231324 7.339376 31 C 11.766447 12.578720 12.584683 11.832263 11.020275 32 H 4.972389 5.202307 5.463286 5.359563 5.074355 33 H 4.269220 5.409109 6.327387 6.200648 5.229126 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395075 36 H 3.946017 4.866294 4.853966 3.889855 2.678990 37 H 7.272236 8.461079 9.135008 8.757354 7.674920 38 H 9.002274 10.096499 10.568126 10.048975 9.010032 39 H 11.060677 12.046412 12.346489 11.742142 10.789418 40 H 9.875365 10.575263 10.388285 9.524083 8.788848 41 H 7.465908 8.255169 8.166532 7.307419 6.451643 42 H 4.056337 5.017359 5.109307 4.174531 2.919193 43 H 4.449187 5.687920 6.162751 5.478942 4.174433 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802723 2.431944 0.000000 24 C 3.535471 2.226008 1.396034 0.000000 25 C 4.808834 3.604085 2.549289 1.471220 0.000000 26 C 6.029875 4.733226 3.021036 2.508793 1.400763 27 C 7.225063 5.988116 4.404963 3.777583 2.421313 28 C 7.416214 6.330030 5.216785 4.267321 2.796335 29 C 6.467177 5.541776 4.964631 3.756594 2.421122 30 C 5.102332 4.157473 3.788186 2.477822 1.401175 31 C 8.795046 7.743678 6.621621 5.697202 4.226234 32 H 6.596299 7.815539 9.876258 10.024196 11.364638 33 H 4.660703 5.300002 6.660666 7.252901 8.699045 34 H 3.872493 4.589079 6.231394 6.568590 7.936541 35 H 6.003875 7.047184 9.119625 8.855215 9.877786 36 H 1.084980 2.090774 4.467310 3.874961 4.925998 37 H 4.849048 3.494580 1.081306 2.232294 2.938988 38 H 6.215648 4.850981 2.717236 2.745852 2.165299 39 H 8.163028 6.880081 5.062284 4.655100 3.405641 40 H 6.945738 6.181943 5.909905 4.625210 3.405663 41 H 4.464593 3.760679 4.057281 2.663959 2.146320 42 H 2.704340 3.912707 6.134018 5.938008 7.128959 43 H 2.782929 3.517350 5.265003 5.430153 6.742867 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450572 1.429900 2.453109 3.718277 32 H 12.508386 13.754796 13.966917 12.957963 11.630966 33 H 9.558091 10.908744 11.463050 10.764093 9.393860 34 H 8.949020 10.227601 10.601506 9.768825 8.423624 35 H 11.127258 12.144163 12.048415 10.909240 9.771308 36 H 6.254562 7.322579 7.308249 6.212414 4.915866 37 H 2.890859 4.223907 5.270429 5.303377 4.312587 38 H 1.085021 2.130234 3.386305 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873209 3.397792 2.148303 1.084273 42 H 8.332317 9.479959 9.588992 8.567811 7.283304 43 H 7.752673 9.001553 9.359733 8.547072 7.223008 31 32 33 34 35 31 C 0.000000 32 H 15.324752 0.000000 33 H 12.882008 4.161197 0.000000 34 H 11.987607 5.179312 3.795218 0.000000 35 H 13.250117 6.125725 7.317382 4.267364 0.000000 36 H 8.623896 6.781135 5.440294 4.512172 5.823058 37 H 6.602844 10.720910 7.276933 6.976248 10.038633 38 H 4.578918 12.514027 9.289920 8.868170 11.414834 39 H 2.669963 14.644897 11.630915 11.045428 13.114547 40 H 2.673773 13.294845 11.390208 10.282624 11.022839 41 H 4.598452 10.874430 8.956098 7.864987 8.906185 42 H 10.910566 4.576115 3.835806 4.516864 6.147816 43 H 10.733408 5.130623 2.774002 4.492685 7.246598 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612419 2.222038 0.000000 39 H 8.325706 4.670084 2.454650 0.000000 40 H 6.533274 6.328182 4.958126 4.301177 0.000000 41 H 4.100790 4.791591 4.297887 4.957766 2.483154 42 H 2.684041 7.111490 8.504016 10.413857 8.903907 43 H 3.328358 6.098912 7.712086 9.824577 9.077560 41 42 43 41 H 0.000000 42 H 6.540215 0.000000 43 H 6.705402 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179569 0.0584190 0.0553545 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3549490681 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.000052 -0.000031 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3215. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3184 1089. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3215. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2493 1708. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000215 0.000000005 -0.000000060 2 9 -0.000000601 -0.000000187 0.000000288 3 9 -0.000000422 0.000000134 -0.000000095 4 8 -0.000000019 0.000000086 -0.000000042 5 1 -0.000000015 -0.000000007 0.000000036 6 7 -0.000000851 0.000000368 -0.000000442 7 7 -0.000000178 0.000000277 -0.000000235 8 7 -0.000000777 0.000000281 -0.000000291 9 7 0.000000183 -0.000000085 0.000000077 10 7 0.000000855 -0.000000327 0.000000279 11 6 -0.000000573 0.000000334 -0.000000393 12 6 0.000000310 0.000000342 -0.000000251 13 6 -0.000000341 0.000000278 -0.000000302 14 6 -0.000000187 0.000000089 -0.000000015 15 6 -0.000000334 0.000000104 -0.000000014 16 6 -0.000000422 -0.000000061 0.000000090 17 6 -0.000000616 -0.000000096 0.000000178 18 6 -0.000000680 -0.000000193 0.000000152 19 6 -0.000000678 0.000000011 0.000000099 20 6 -0.000000652 -0.000000038 0.000000179 21 6 -0.000000058 -0.000000036 -0.000000039 22 6 0.000000206 0.000000011 -0.000000039 23 6 0.000000586 -0.000000059 0.000000098 24 6 0.000000262 -0.000000097 -0.000000009 25 6 0.000000516 -0.000000159 0.000000118 26 6 0.000000701 -0.000000155 0.000000091 27 6 0.000000829 -0.000000246 0.000000149 28 6 0.000000679 -0.000000237 0.000000198 29 6 0.000000461 -0.000000196 0.000000146 30 6 0.000000407 -0.000000168 0.000000130 31 6 0.000000777 -0.000000274 0.000000272 32 1 -0.000000783 0.000000388 -0.000000359 33 1 -0.000000129 0.000000307 -0.000000319 34 1 -0.000000294 -0.000000036 0.000000075 35 1 -0.000000832 -0.000000199 0.000000317 36 1 -0.000000159 0.000000053 -0.000000059 37 1 0.000000662 -0.000000066 0.000000027 38 1 0.000000808 -0.000000134 0.000000088 39 1 0.000000963 -0.000000233 0.000000175 40 1 0.000000380 -0.000000216 0.000000215 41 1 0.000000207 -0.000000137 0.000000124 42 1 -0.000000309 0.000000272 -0.000000286 43 1 -0.000000097 0.000000302 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000963 RMS 0.000000351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000045 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 36 DE= -5.00D-12 DEPred=-9.27D-12 R= 5.40D-01 Trust test= 5.40D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00083 0.00335 0.00456 0.00479 0.00935 Eigenvalues --- 0.01244 0.01504 0.01545 0.01720 0.01796 Eigenvalues --- 0.01831 0.01883 0.01947 0.02031 0.02070 Eigenvalues --- 0.02075 0.02077 0.02138 0.02143 0.02179 Eigenvalues --- 0.02180 0.02190 0.02209 0.02216 0.02235 Eigenvalues --- 0.02297 0.02310 0.02403 0.02490 0.02509 Eigenvalues --- 0.02547 0.03195 0.03970 0.04753 0.04883 Eigenvalues --- 0.05527 0.06161 0.06412 0.07250 0.07418 Eigenvalues --- 0.07928 0.08217 0.09451 0.12689 0.12885 Eigenvalues --- 0.15570 0.15647 0.15815 0.15967 0.15987 Eigenvalues --- 0.15998 0.16001 0.16007 0.16011 0.16122 Eigenvalues --- 0.16264 0.16596 0.19212 0.20944 0.22037 Eigenvalues --- 0.22511 0.22946 0.23347 0.23562 0.23747 Eigenvalues --- 0.23899 0.24446 0.24508 0.24775 0.24906 Eigenvalues --- 0.25062 0.25159 0.25212 0.25873 0.26119 Eigenvalues --- 0.27306 0.28450 0.32093 0.33522 0.34242 Eigenvalues --- 0.34424 0.34699 0.34954 0.35238 0.35326 Eigenvalues --- 0.35368 0.35390 0.35459 0.35540 0.35706 Eigenvalues --- 0.35856 0.35937 0.36384 0.36835 0.39517 Eigenvalues --- 0.40321 0.40709 0.40986 0.41850 0.42465 Eigenvalues --- 0.43487 0.43796 0.44670 0.45517 0.45718 Eigenvalues --- 0.46289 0.46686 0.46815 0.47307 0.49048 Eigenvalues --- 0.49275 0.51233 0.51729 0.52424 0.52654 Eigenvalues --- 0.53717 0.54077 0.54504 0.55729 0.56991 Eigenvalues --- 0.60304 0.66452 1.26822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.69347453D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.31029233D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 -0.00000 0.00000 0.00000 0.00000 3.35076 R2 3.20138 0.00000 0.00000 0.00000 0.00000 3.20138 R3 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R4 2.57242 0.00000 0.00000 0.00000 0.00000 2.57242 R5 1.82558 -0.00000 0.00000 0.00000 0.00000 1.82558 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49008 0.00000 0.00000 0.00000 0.00000 2.49008 R9 2.55144 0.00000 0.00000 0.00000 0.00000 2.55144 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.54711 0.00000 0.00000 0.00000 0.00000 2.54711 R12 2.71905 0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.52795 0.00000 0.00000 0.00000 0.00000 2.52795 R14 2.53803 -0.00000 0.00000 -0.00000 -0.00000 2.53803 R15 2.19537 0.00000 0.00000 0.00000 0.00000 2.19537 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04159 -0.00000 0.00000 0.00000 0.00000 2.04159 R18 2.92134 0.00000 0.00000 0.00000 0.00000 2.92134 R19 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R20 2.06629 -0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.96424 0.00000 0.00000 0.00000 0.00000 2.96424 R22 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R23 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R24 2.63671 0.00000 0.00000 -0.00000 -0.00000 2.63671 R25 2.62124 0.00000 0.00000 0.00000 0.00000 2.62124 R26 2.04753 -0.00000 0.00000 -0.00000 -0.00000 2.04753 R27 2.64291 -0.00000 0.00000 -0.00000 -0.00000 2.64291 R28 2.59548 0.00000 0.00000 0.00000 0.00000 2.59548 R29 2.05746 -0.00000 0.00000 -0.00000 -0.00000 2.05746 R30 2.57703 0.00000 0.00000 0.00000 0.00000 2.57703 R31 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R32 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R33 2.63812 -0.00000 0.00000 -0.00000 -0.00000 2.63812 R34 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R35 2.78020 0.00000 0.00000 -0.00000 -0.00000 2.78020 R36 2.64706 -0.00000 0.00000 -0.00000 -0.00000 2.64706 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.61782 0.00000 0.00000 0.00000 0.00000 2.61782 R39 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.64753 0.00000 0.00000 0.00000 0.00000 2.64753 R43 2.70212 0.00000 0.00000 0.00000 0.00000 2.70212 R44 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R45 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R46 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 A1 1.55421 0.00000 0.00000 0.00000 0.00000 1.55421 A2 1.89750 -0.00000 0.00000 -0.00000 -0.00000 1.89750 A3 1.78653 0.00000 0.00000 -0.00000 -0.00000 1.78653 A4 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A5 1.91558 -0.00000 0.00000 -0.00000 -0.00000 1.91558 A6 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A7 2.25807 0.00000 0.00000 0.00000 0.00000 2.25807 A8 1.95948 0.00000 0.00000 -0.00000 -0.00000 1.95948 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.15028 0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A12 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A13 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91160 A18 1.91933 -0.00000 0.00000 0.00000 0.00000 1.91933 A19 1.88158 -0.00000 0.00000 -0.00000 -0.00000 1.88158 A20 1.91439 0.00000 0.00000 -0.00000 -0.00000 1.91439 A21 1.83800 -0.00000 0.00000 -0.00000 -0.00000 1.83800 A22 1.94668 0.00000 0.00000 0.00000 0.00000 1.94668 A23 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A24 1.92891 0.00000 0.00000 -0.00000 -0.00000 1.92891 A25 1.95357 0.00000 0.00000 -0.00000 -0.00000 1.95357 A26 1.84219 -0.00000 0.00000 0.00000 0.00000 1.84219 A27 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A28 2.11843 -0.00000 0.00000 0.00000 0.00000 2.11843 A29 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A30 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A31 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A32 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 A33 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 A34 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A35 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A36 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 A37 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A38 2.15408 -0.00000 0.00000 -0.00000 -0.00000 2.15408 A39 2.13241 -0.00000 0.00000 0.00000 0.00000 2.13241 A40 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 A41 2.11107 -0.00000 0.00000 -0.00000 -0.00000 2.11107 A42 2.10378 0.00000 0.00000 -0.00000 -0.00000 2.10378 A43 2.23121 0.00000 0.00000 -0.00000 -0.00000 2.23121 A44 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 A45 2.00785 0.00000 0.00000 0.00000 0.00000 2.00785 A46 1.96540 -0.00000 0.00000 -0.00000 -0.00000 1.96540 A47 2.18979 -0.00000 0.00000 0.00000 0.00000 2.18980 A48 2.12684 0.00000 0.00000 0.00000 0.00000 2.12684 A49 1.94506 0.00000 0.00000 -0.00000 -0.00000 1.94506 A50 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A51 2.23666 -0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 2.00056 -0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A54 2.19042 -0.00000 0.00000 -0.00000 -0.00000 2.19042 A55 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A56 2.08055 -0.00000 0.00000 0.00000 0.00000 2.08055 A57 2.07811 -0.00000 0.00000 0.00000 0.00000 2.07811 A58 2.10668 0.00000 0.00000 -0.00000 -0.00000 2.10668 A59 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A60 2.07094 -0.00000 0.00000 0.00000 0.00000 2.07094 A61 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09060 A62 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A63 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A64 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A65 2.09307 0.00000 0.00000 0.00000 0.00000 2.09307 A66 2.09641 0.00000 0.00000 -0.00000 -0.00000 2.09641 A67 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A68 2.09077 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10627 0.00000 0.00000 -0.00000 -0.00000 2.10627 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10198 -0.00000 0.00000 0.00000 0.00000 2.10198 A73 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D2 3.08639 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D4 3.12943 0.00000 0.00000 -0.00000 -0.00000 3.12942 D5 -2.88582 -0.00000 0.00000 -0.00000 -0.00000 -2.88582 D6 -0.79290 0.00000 0.00000 -0.00000 -0.00000 -0.79290 D7 1.26886 -0.00000 0.00000 0.00000 0.00000 1.26886 D8 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D9 3.13751 -0.00000 0.00000 -0.00000 -0.00000 3.13751 D10 -0.00590 0.00000 0.00000 0.00001 0.00001 -0.00589 D11 3.13453 -0.00000 0.00000 -0.00000 -0.00000 3.13453 D12 -0.00483 0.00000 0.00000 0.00001 0.00001 -0.00482 D13 -3.10350 0.00000 0.00000 0.00000 0.00000 -3.10350 D14 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13355 -0.00000 0.00000 -0.00000 -0.00000 -3.13355 D16 0.00714 -0.00000 0.00000 -0.00001 -0.00001 0.00713 D17 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D18 3.10104 -0.00000 0.00000 -0.00001 -0.00001 3.10104 D19 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D20 1.78462 0.00000 0.00000 0.00000 0.00000 1.78462 D21 -0.32919 0.00000 0.00000 0.00000 0.00000 -0.32919 D22 -2.40821 0.00000 0.00000 0.00000 0.00000 -2.40820 D23 -1.30471 -0.00000 0.00000 -0.00000 -0.00000 -1.30471 D24 2.86466 -0.00000 0.00000 -0.00000 -0.00000 2.86466 D25 0.78565 -0.00000 0.00000 -0.00000 -0.00000 0.78565 D26 0.01000 0.00000 0.00000 0.00000 0.00000 0.01000 D27 -3.08264 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01228 0.00000 0.00000 0.00000 0.00000 -0.01228 D29 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D30 1.14398 -0.00000 0.00000 -0.00001 -0.00001 1.14398 D31 -0.96065 -0.00000 0.00000 -0.00001 -0.00001 -0.96065 D32 -3.00859 -0.00000 0.00000 -0.00001 -0.00001 -3.00860 D33 -3.05028 0.00000 0.00000 -0.00000 -0.00000 -3.05029 D34 1.12827 -0.00000 0.00000 -0.00001 -0.00001 1.12827 D35 -0.91967 -0.00000 0.00000 -0.00001 -0.00001 -0.91968 D36 -0.96376 0.00000 0.00000 -0.00001 -0.00001 -0.96376 D37 -3.06839 -0.00000 0.00000 -0.00001 -0.00001 -3.06840 D38 1.16685 -0.00000 0.00000 -0.00001 -0.00001 1.16684 D39 -0.05642 -0.00000 0.00000 -0.00000 -0.00000 -0.05642 D40 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D41 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 D42 -1.09328 -0.00000 0.00000 -0.00000 -0.00000 -1.09328 D43 -2.18576 0.00000 0.00000 -0.00000 -0.00000 -2.18576 D44 1.02213 0.00000 0.00000 -0.00000 -0.00000 1.02212 D45 0.09827 -0.00000 0.00000 0.00000 0.00000 0.09828 D46 -3.02620 -0.00000 0.00000 0.00000 0.00000 -3.02620 D47 -1.96281 0.00000 0.00000 0.00000 0.00000 -1.96280 D48 1.19590 0.00000 0.00000 0.00000 0.00000 1.19591 D49 2.22107 0.00000 0.00000 0.00000 0.00000 2.22108 D50 -0.90340 0.00000 0.00000 0.00000 0.00000 -0.90340 D51 -3.10213 0.00000 0.00000 0.00000 0.00000 -3.10213 D52 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D53 -0.02502 0.00000 0.00000 0.00000 0.00000 -0.02502 D54 3.03977 0.00000 0.00000 0.00000 0.00000 3.03977 D55 0.06413 0.00000 0.00000 0.00000 0.00000 0.06413 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01197 0.00000 0.00000 0.00000 0.00000 -3.01197 D58 0.08241 -0.00000 0.00000 -0.00000 -0.00000 0.08240 D59 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D60 -0.06776 0.00000 0.00000 0.00000 0.00000 -0.06776 D61 0.07526 0.00000 0.00000 0.00000 0.00000 0.07526 D62 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D63 -3.10994 -0.00000 0.00000 -0.00000 -0.00000 -3.10994 D64 0.10789 0.00000 0.00000 -0.00000 -0.00000 0.10789 D65 0.10168 -0.00000 0.00000 -0.00000 -0.00000 0.10167 D66 -2.96368 -0.00000 0.00000 -0.00000 -0.00000 -2.96368 D67 -0.04347 0.00000 0.00000 0.00000 0.00000 -0.04347 D68 3.01821 -0.00000 0.00000 -0.00000 -0.00000 3.01821 D69 3.04514 -0.00000 0.00000 -0.00000 -0.00000 3.04514 D70 -0.04804 0.00000 0.00000 0.00000 0.00000 -0.04804 D71 0.08354 0.00000 0.00000 -0.00000 -0.00000 0.08354 D72 -3.11354 0.00000 0.00000 -0.00000 -0.00000 -3.11354 D73 -3.07487 0.00000 0.00000 0.00000 0.00000 -3.07487 D74 0.01124 0.00000 0.00000 -0.00000 -0.00000 0.01124 D75 0.00900 -0.00000 0.00000 -0.00000 -0.00000 0.00900 D76 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D77 -3.12208 -0.00000 0.00000 0.00000 0.00000 -3.12208 D78 0.00726 0.00000 0.00000 0.00000 0.00000 0.00727 D79 -3.06001 0.00000 0.00000 0.00003 0.00003 -3.05998 D80 0.08095 0.00000 0.00000 0.00003 0.00003 0.08098 D81 0.09442 0.00000 0.00000 0.00003 0.00003 0.09445 D82 -3.04781 0.00000 0.00000 0.00003 0.00003 -3.04777 D83 -3.13859 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01062 0.00000 0.00000 0.00000 0.00000 0.01062 D85 0.00363 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13034 0.00000 0.00000 0.00000 0.00000 -3.13034 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D89 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D90 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D91 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D92 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D93 3.13277 0.00000 0.00000 -0.00000 -0.00000 3.13277 D94 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D95 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D96 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D97 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13763 D98 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D99 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D100 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D101 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D102 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D103 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D104 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D105 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D106 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 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=-8.570094D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190759 5.343902 7.724499 2 9 0 -0.329445 7.413403 1.480335 3 9 0 2.979694 10.161965 4.814412 4 8 0 2.742707 5.924902 5.047977 5 1 0 1.793273 5.749216 5.016850 6 7 0 5.123516 6.102783 1.592576 7 7 0 4.904823 8.157558 2.514439 8 7 0 4.748803 7.196857 3.450205 9 7 0 1.894987 7.712881 8.752999 10 7 0 -0.120238 9.175074 15.933939 11 6 0 5.127310 7.450652 1.422642 12 6 0 4.877236 5.981664 2.881373 13 6 0 4.435286 7.538673 4.812258 14 6 0 2.942113 7.316140 5.145047 15 6 0 2.031344 8.100126 4.136882 16 6 0 1.214604 7.398309 3.245238 17 6 0 0.449510 8.102257 2.327017 18 6 0 0.413396 9.500351 2.323215 19 6 0 1.258628 10.157749 3.183346 20 6 0 2.072200 9.492243 4.052196 21 6 0 2.592118 7.835284 6.479893 22 6 0 2.219595 7.112607 7.602422 23 6 0 1.741287 5.491678 9.351182 24 6 0 1.635962 6.830639 9.731970 25 6 0 1.261840 7.311125 11.071244 26 6 0 1.077505 6.430503 12.144864 27 6 0 0.721771 6.905797 13.396494 28 6 0 0.545359 8.281332 13.594108 29 6 0 0.730413 9.170809 12.527606 30 6 0 1.085664 8.685405 11.280071 31 6 0 0.178229 8.775239 14.884800 32 1 0 5.305171 7.926664 0.468055 33 1 0 4.782738 5.062419 3.441055 34 1 0 1.208765 6.315870 3.197526 35 1 0 -0.322772 10.007345 1.701596 36 1 0 2.609460 8.912072 6.611832 37 1 0 1.565890 4.610387 9.952667 38 1 0 1.217468 5.362496 12.014320 39 1 0 0.581486 6.219776 14.224729 40 1 0 0.593854 10.235463 12.683877 41 1 0 1.231351 9.364596 10.447531 42 1 0 4.695954 8.585614 4.955312 43 1 0 5.025389 6.916173 5.490397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044420 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793918 4.937795 4.250108 0.000000 5 H 2.766521 4.447740 4.573941 0.966053 0.000000 6 N 6.839403 5.609377 5.608312 4.199963 4.789695 7 N 6.513642 5.387087 3.607444 4.009778 4.663037 8 N 5.314755 5.451228 3.712502 2.862720 3.644886 9 N 2.599491 7.611138 4.763094 4.200319 4.221983 10 N 9.349518 14.562071 11.585655 11.715982 11.600899 11 C 7.264650 5.457187 4.844335 4.599707 5.189318 12 C 5.574923 5.578737 4.981187 3.041975 3.758340 13 C 4.282063 5.815503 3.000070 2.350456 3.197538 14 C 3.332841 4.913519 2.865215 1.408803 1.947182 15 C 4.526940 3.619690 2.368459 2.463276 2.521468 16 C 5.023669 2.345037 3.635333 2.784941 2.488569 17 C 6.306607 1.340956 4.102605 4.171721 3.818076 18 C 7.043362 2.370151 3.637263 5.062988 4.819828 19 C 6.683118 3.599119 2.371174 4.857606 4.804451 20 C 5.541535 4.087046 1.361266 3.763919 3.875386 21 C 2.813738 5.805954 2.887470 2.392199 2.670268 22 C 1.773148 6.638376 4.201110 2.865218 2.953942 23 C 1.694096 8.362487 6.627783 4.439380 4.342288 24 C 2.558931 8.502466 6.089805 4.897452 4.840102 25 C 3.991686 9.722560 7.087048 6.355652 6.275163 26 C 4.686114 10.801749 8.442610 7.307143 7.196185 27 C 6.063742 11.973202 9.452670 8.645465 8.526678 28 C 6.766694 12.176291 9.303000 9.133315 9.029854 29 C 6.312501 11.236279 8.095370 8.398219 8.321565 30 C 5.002896 9.982752 6.897269 7.014639 6.953406 31 C 8.191109 13.483027 10.544379 10.557654 10.447087 32 H 8.308201 5.747787 5.412508 5.616846 6.145424 33 H 5.014527 5.958688 5.580542 2.736385 3.448437 34 H 4.733130 2.553314 4.532434 2.435160 1.993160 35 H 8.021278 2.603371 4.540904 6.104241 5.796569 36 H 3.761008 6.100446 2.220365 3.374401 3.635078 37 H 2.427599 9.123026 7.695487 5.212373 5.070595 38 H 4.398887 10.842693 8.830573 7.153501 7.031763 39 H 6.753510 12.832541 10.480759 9.432423 9.299188 40 H 7.146531 11.590335 8.223509 9.028038 8.963723 41 H 4.949884 9.308805 5.951850 6.578060 6.548209 42 H 4.945008 6.221268 2.334584 3.301992 4.058879 43 H 3.936798 6.708360 3.895766 2.527646 3.468805 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017946 6.940928 6.044019 0.000000 10 N 15.575962 14.365569 13.544907 7.600332 0.000000 11 C 1.358544 1.319559 2.078147 8.015660 15.527013 12 C 1.317695 2.206788 1.347872 6.809325 14.336739 13 C 3.591906 2.425584 1.438860 4.691791 12.129402 14 C 4.341751 3.388262 2.480089 3.777723 11.368105 15 C 4.474862 3.300379 2.944826 4.634338 12.039742 16 C 4.437259 3.837739 3.545864 5.558534 12.881841 17 C 5.136500 4.459597 4.534890 6.598050 13.661035 18 C 5.853421 4.691757 5.037057 6.836101 13.625064 19 C 5.823286 4.212238 4.584694 6.115829 12.862525 20 C 5.181573 3.488529 3.577065 5.029422 12.086488 21 C 5.770216 4.601879 3.773312 2.380753 9.926273 22 C 6.750611 5.847217 4.862601 1.337732 8.896222 23 C 8.485805 7.990991 6.839175 2.305470 7.769515 24 C 8.884961 8.033612 7.020289 1.343067 6.858938 25 C 10.306200 9.338452 8.381658 2.436502 5.387973 26 C 11.306122 10.506007 9.469045 3.717193 4.829528 27 C 12.623497 11.725356 10.734541 4.856941 3.506740 28 C 13.028521 11.907112 11.033756 5.057763 2.591641 29 C 12.177316 10.895683 10.121420 4.210635 3.510944 30 C 10.808410 9.576059 8.771611 2.826110 4.832439 31 C 14.431947 13.257001 12.414966 6.455606 1.161741 32 H 2.150369 2.097922 3.120158 8.961883 16.437371 33 H 2.148339 3.233172 2.134727 6.601576 14.036568 34 H 4.236336 4.185602 3.656754 5.769386 13.120881 35 H 6.702204 5.604478 6.056182 7.739851 14.258095 36 H 6.277381 4.756745 4.185049 2.555998 9.717103 37 H 9.207338 8.891464 7.687832 3.342600 7.710707 38 H 11.154281 10.566774 9.443477 4.076709 5.629265 39 H 13.424418 12.632385 11.593601 5.821896 3.485341 40 H 12.673351 11.239200 10.571538 4.848523 3.492457 41 H 10.207771 8.825264 8.126138 2.457644 5.653617 42 H 4.201815 2.486910 2.048606 4.798907 12.003059 43 H 3.982994 3.226748 2.077900 4.591158 11.859497 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519507 0.000000 14 C 4.318504 3.263395 1.545909 0.000000 15 C 4.168203 3.763414 2.559355 1.568609 0.000000 16 C 4.316696 3.943875 3.584417 2.569108 1.398084 17 C 4.808773 4.940545 4.730800 3.843481 2.403709 18 C 5.218552 5.711267 5.120461 4.373549 2.804955 19 C 5.039361 5.534004 4.427649 3.841503 2.395858 20 C 4.518445 4.643621 3.158846 2.585827 1.395289 21 C 5.670179 4.648335 2.503248 1.474388 2.423698 22 C 6.838038 5.534473 3.588291 2.569465 3.608407 23 C 8.841068 7.206434 5.661241 4.739432 5.837556 24 C 9.034316 7.626093 5.704480 4.793913 5.750908 25 C 10.395039 9.050555 7.021213 6.159801 7.021398 26 C 11.506854 10.022559 8.140629 7.297846 8.235608 27 C 12.770231 11.344148 9.374424 8.554805 9.427716 28 C 13.031841 11.782034 9.633481 8.835307 9.574973 29 C 12.066975 10.973450 8.713010 7.926764 8.558215 30 C 10.725131 9.603351 7.373436 6.554373 7.229247 31 C 14.404084 13.189655 11.004896 10.228921 10.927377 32 H 1.081415 3.128938 4.447397 5.275513 4.920195 33 H 3.145850 1.080363 2.851798 3.372053 4.157163 34 H 4.448925 3.697205 3.809599 2.792467 2.177750 35 H 6.026432 6.681172 6.197554 5.455219 3.887153 36 H 5.950043 5.257987 2.908322 2.192970 2.668118 37 H 9.670168 7.927712 6.575111 5.685798 6.798403 38 H 11.481764 9.858397 8.182896 7.346974 8.379203 39 H 13.640858 12.131854 10.256016 9.445380 10.363516 40 H 12.454831 11.512222 9.164696 8.418475 8.926207 41 H 10.014505 9.054471 6.734649 5.936263 6.485613 42 H 3.735501 3.333863 1.088347 2.173367 2.829430 43 H 4.103985 2.775296 1.093435 2.149251 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398565 0.000000 19 C 2.760485 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542808 4.680644 4.979684 4.247266 2.984886 22 C 4.480701 5.651770 6.069077 5.452026 4.276505 23 C 6.418348 7.604124 8.199090 7.749025 6.647803 24 C 6.525143 7.606446 7.969422 7.355034 6.287629 25 C 7.826634 8.817441 9.057625 8.385834 7.394660 26 C 8.953145 9.978941 10.311634 9.707419 8.709475 27 C 10.175139 11.137278 11.377360 10.731813 9.789243 28 C 10.408013 11.268921 11.337391 10.602531 9.738872 29 C 9.462482 10.260250 10.214631 9.411072 8.586984 30 C 8.138291 8.994550 9.018943 8.231323 7.339375 31 C 11.766453 12.578729 12.584693 11.832271 11.020279 32 H 4.972388 5.202309 5.463294 5.359577 5.074368 33 H 4.269227 5.409119 6.327397 6.200658 5.229135 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395076 36 H 3.946018 4.866295 4.853968 3.889856 2.678989 37 H 7.272243 8.461088 9.135017 8.757360 7.674922 38 H 9.002296 10.096529 10.568154 10.048993 9.010039 39 H 11.060696 12.046439 12.346516 11.742159 10.789426 40 H 9.875357 10.575252 10.388275 9.524078 8.788845 41 H 7.465895 8.255151 8.166516 7.307409 6.451638 42 H 4.056334 5.017356 5.109303 4.174528 2.919191 43 H 4.449189 5.687921 6.162751 5.478941 4.174433 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802723 2.431944 0.000000 24 C 3.535471 2.226008 1.396034 0.000000 25 C 4.808834 3.604085 2.549288 1.471220 0.000000 26 C 6.029873 4.733225 3.021036 2.508793 1.400763 27 C 7.225062 5.988115 4.404963 3.777583 2.421313 28 C 7.416215 6.330030 5.216784 4.267321 2.796335 29 C 6.467180 5.541778 4.964629 3.756594 2.421122 30 C 5.102335 4.157474 3.788185 2.477821 1.401175 31 C 8.795047 7.743678 6.621620 5.697202 4.226234 32 H 6.596302 7.815539 9.876253 10.024195 11.364639 33 H 4.660700 5.299995 6.660652 7.252890 8.699033 34 H 3.872495 4.589082 6.231401 6.568596 7.936547 35 H 6.003878 7.047189 9.119635 8.855225 9.877798 36 H 1.084980 2.090774 4.467310 3.874961 4.925999 37 H 4.849048 3.494580 1.081306 2.232294 2.938987 38 H 6.215644 4.850979 2.717237 2.745852 2.165299 39 H 8.163026 6.880080 5.062285 4.655100 3.405642 40 H 6.945742 6.181945 5.909903 4.625210 3.405663 41 H 4.464598 3.760682 4.057279 2.663959 2.146320 42 H 2.704342 3.912709 6.134018 5.938009 7.128961 43 H 2.782925 3.517345 5.264995 5.430145 6.742858 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450573 1.429901 2.453110 3.718277 32 H 12.508379 13.754791 13.966920 12.957974 11.630977 33 H 9.558070 10.908724 11.463039 10.764089 9.393857 34 H 8.949036 10.227616 10.601512 9.768823 8.423620 35 H 11.127283 12.144188 12.048427 10.909238 9.771304 36 H 6.254560 7.322578 7.308250 6.212419 4.915871 37 H 2.890860 4.223906 5.270427 5.303374 4.312584 38 H 1.085021 2.130235 3.386305 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148309 41 H 3.393157 3.873210 3.397792 2.148303 1.084273 42 H 8.332307 9.479951 9.588995 8.567824 7.283319 43 H 7.752651 9.001533 9.359725 8.547076 7.223014 31 32 33 34 35 31 C 0.000000 32 H 15.324756 0.000000 33 H 12.881997 4.161197 0.000000 34 H 11.987614 5.179306 3.795224 0.000000 35 H 13.250130 6.125733 7.317393 4.267364 0.000000 36 H 8.623897 6.781142 5.440294 4.512172 5.823059 37 H 6.602842 10.720904 7.276918 6.976256 10.038644 38 H 4.578918 12.514012 9.289891 8.868194 11.414869 39 H 2.669963 14.644888 11.630891 11.045448 13.114580 40 H 2.673773 13.294862 11.390210 10.282616 11.022828 41 H 4.598453 10.874447 8.956103 7.864974 8.906166 42 H 10.910570 4.576116 3.835806 4.516861 6.147812 43 H 10.733401 5.130623 2.774002 4.492687 7.246598 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612413 2.222043 0.000000 39 H 8.325703 4.670085 2.454651 0.000000 40 H 6.533281 6.328178 4.958126 4.301177 0.000000 41 H 4.100798 4.791587 4.297887 4.957766 2.483154 42 H 2.684044 7.111490 8.503996 10.413843 8.903928 43 H 3.328355 6.098904 7.712052 9.824550 9.077573 41 42 43 41 H 0.000000 42 H 6.540241 0.000000 43 H 6.705421 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179566 0.0584191 0.0553544 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3544631890 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= -0.000034 0.000020 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1007. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3295 2511. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1007. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3164 3044. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000465 -0.000000064 -0.000000178 2 9 -0.000000559 -0.000000146 0.000000325 3 9 -0.000000576 0.000000068 -0.000000046 4 8 -0.000000100 0.000000055 -0.000000146 5 1 -0.000000015 -0.000000033 0.000000032 6 7 -0.000000032 0.000000281 -0.000000294 7 7 -0.000000979 0.000000263 -0.000000333 8 7 0.000000080 0.000000379 -0.000000347 9 7 0.000000219 0.000000106 -0.000000128 10 7 0.000000856 -0.000000322 0.000000292 11 6 -0.000000627 0.000000495 -0.000000247 12 6 -0.000000928 0.000000326 -0.000000316 13 6 -0.000000081 0.000000229 -0.000000272 14 6 -0.000000037 0.000000115 -0.000000214 15 6 -0.000000527 0.000000090 -0.000000028 16 6 -0.000000380 -0.000000039 0.000000147 17 6 -0.000000482 -0.000000128 0.000000214 18 6 -0.000000637 0.000000163 0.000000426 19 6 -0.000000659 -0.000000625 0.000000151 20 6 -0.000000534 0.000000209 -0.000000264 21 6 -0.000000088 0.000000159 -0.000000095 22 6 0.000000028 0.000000028 0.000000057 23 6 0.000000374 -0.000000163 0.000000061 24 6 0.000000527 -0.000000061 0.000000118 25 6 0.000000474 -0.000000087 0.000000097 26 6 0.000000673 -0.000000210 0.000000268 27 6 0.000000741 -0.000000039 0.000000213 28 6 0.000000668 -0.000000186 0.000000263 29 6 0.000000476 -0.000000307 0.000000320 30 6 0.000000335 -0.000000013 0.000000203 31 6 0.000000859 -0.000000391 -0.000000044 32 1 -0.000000739 0.000000374 -0.000000345 33 1 -0.000000147 0.000000279 -0.000000340 34 1 -0.000000276 -0.000000061 0.000000111 35 1 -0.000000795 -0.000000237 0.000000334 36 1 -0.000000159 0.000000043 -0.000000009 37 1 0.000000598 -0.000000224 0.000000120 38 1 0.000000795 -0.000000232 0.000000052 39 1 0.000000959 -0.000000248 0.000000114 40 1 0.000000417 -0.000000258 0.000000176 41 1 0.000000255 -0.000000128 0.000000103 42 1 -0.000000344 0.000000236 -0.000000249 43 1 -0.000000099 0.000000306 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000979 RMS 0.000000363 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 0.000000079 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 37 DE= -3.18D-12 DEPred=-8.57D-12 R= 3.71D-01 Trust test= 3.71D-01 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00070 0.00348 0.00473 0.00495 0.00936 Eigenvalues --- 0.01244 0.01507 0.01544 0.01709 0.01796 Eigenvalues --- 0.01836 0.01864 0.01952 0.02031 0.02053 Eigenvalues --- 0.02072 0.02075 0.02138 0.02143 0.02175 Eigenvalues --- 0.02179 0.02185 0.02210 0.02217 0.02221 Eigenvalues --- 0.02298 0.02308 0.02418 0.02491 0.02509 Eigenvalues --- 0.02548 0.03189 0.04022 0.04774 0.04886 Eigenvalues --- 0.05529 0.06170 0.06414 0.07268 0.07457 Eigenvalues --- 0.07924 0.08218 0.09461 0.12609 0.12860 Eigenvalues --- 0.15571 0.15655 0.15816 0.15970 0.15986 Eigenvalues --- 0.15998 0.16004 0.16007 0.16013 0.16122 Eigenvalues --- 0.16260 0.16590 0.19252 0.20930 0.22039 Eigenvalues --- 0.22542 0.22950 0.23359 0.23551 0.23733 Eigenvalues --- 0.23896 0.24466 0.24517 0.24769 0.24905 Eigenvalues --- 0.25063 0.25166 0.25203 0.25873 0.26090 Eigenvalues --- 0.27333 0.28509 0.32101 0.33548 0.34258 Eigenvalues --- 0.34441 0.34707 0.34957 0.35240 0.35320 Eigenvalues --- 0.35369 0.35398 0.35457 0.35540 0.35722 Eigenvalues --- 0.35841 0.35935 0.36398 0.36830 0.39519 Eigenvalues --- 0.40393 0.40713 0.41045 0.41899 0.42463 Eigenvalues --- 0.43487 0.43795 0.44661 0.45507 0.45700 Eigenvalues --- 0.46285 0.46669 0.46792 0.47235 0.49164 Eigenvalues --- 0.49174 0.51230 0.51712 0.52423 0.52868 Eigenvalues --- 0.53675 0.54128 0.54499 0.55732 0.56995 Eigenvalues --- 0.60301 0.66507 1.26825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-8.72015828D-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: 0.28306 0.71694 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 0.00000 -0.00000 0.00000 0.00000 3.35076 R2 3.20138 0.00000 -0.00000 0.00000 0.00000 3.20138 R3 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R4 2.57242 -0.00000 -0.00000 0.00000 -0.00000 2.57242 R5 1.82558 -0.00000 -0.00000 -0.00000 -0.00000 1.82558 R6 2.66225 0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56728 0.00000 0.00000 -0.00000 0.00000 2.56728 R8 2.49008 0.00000 -0.00000 0.00000 -0.00000 2.49008 R9 2.55144 -0.00000 -0.00000 -0.00000 -0.00000 2.55144 R10 2.49361 -0.00000 -0.00000 0.00000 -0.00000 2.49361 R11 2.54711 -0.00000 -0.00000 0.00000 -0.00000 2.54711 R12 2.71905 -0.00000 -0.00000 -0.00000 -0.00000 2.71905 R13 2.52795 -0.00000 -0.00000 -0.00000 -0.00000 2.52795 R14 2.53803 0.00000 0.00000 0.00000 0.00000 2.53803 R15 2.19537 0.00000 -0.00000 0.00000 0.00000 2.19537 R16 2.04358 -0.00000 -0.00000 -0.00000 -0.00000 2.04358 R17 2.04159 0.00000 -0.00000 0.00000 0.00000 2.04159 R18 2.92134 -0.00000 -0.00000 -0.00000 -0.00000 2.92134 R19 2.05668 -0.00000 -0.00000 -0.00000 -0.00000 2.05668 R20 2.06629 0.00000 -0.00000 -0.00000 -0.00000 2.06629 R21 2.96424 -0.00000 -0.00000 0.00000 0.00000 2.96424 R22 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R23 2.64200 -0.00000 -0.00000 0.00000 -0.00000 2.64200 R24 2.63671 -0.00000 0.00000 -0.00000 -0.00000 2.63671 R25 2.62124 -0.00000 -0.00000 -0.00000 -0.00000 2.62124 R26 2.04753 0.00000 0.00000 -0.00000 -0.00000 2.04753 R27 2.64291 -0.00000 0.00000 -0.00000 0.00000 2.64291 R28 2.59548 -0.00000 -0.00000 -0.00000 -0.00000 2.59548 R29 2.05746 -0.00000 0.00000 -0.00000 -0.00000 2.05746 R30 2.57703 -0.00000 -0.00000 -0.00000 -0.00000 2.57703 R31 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R32 2.05032 -0.00000 -0.00000 0.00000 0.00000 2.05032 R33 2.63812 0.00000 0.00000 -0.00000 0.00000 2.63812 R34 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R35 2.78020 0.00000 0.00000 0.00000 0.00000 2.78020 R36 2.64706 0.00000 0.00000 0.00000 0.00000 2.64706 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.61782 -0.00000 -0.00000 0.00000 -0.00000 2.61782 R39 2.05039 0.00000 -0.00000 0.00000 -0.00000 2.05039 R40 2.64715 -0.00000 -0.00000 -0.00000 -0.00000 2.64715 R41 2.04953 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R42 2.64753 -0.00000 -0.00000 -0.00000 -0.00000 2.64753 R43 2.70212 -0.00000 -0.00000 -0.00000 -0.00000 2.70212 R44 2.61723 -0.00000 -0.00000 -0.00000 -0.00000 2.61723 R45 2.04977 -0.00000 -0.00000 -0.00000 -0.00000 2.04977 R46 2.04898 0.00000 -0.00000 0.00000 -0.00000 2.04898 A1 1.55421 0.00000 -0.00000 0.00000 -0.00000 1.55421 A2 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A3 1.78653 -0.00000 0.00000 -0.00000 0.00000 1.78653 A4 1.78416 -0.00000 -0.00000 0.00000 -0.00000 1.78416 A5 1.91558 0.00000 0.00000 -0.00000 0.00000 1.91558 A6 2.10857 -0.00000 -0.00000 0.00000 -0.00000 2.10857 A7 2.25807 -0.00000 -0.00000 0.00000 -0.00000 2.25807 A8 1.95948 -0.00000 0.00000 0.00000 0.00000 1.95948 A9 2.01256 0.00000 0.00000 -0.00000 0.00000 2.01256 A10 2.15028 -0.00000 -0.00000 0.00000 -0.00000 2.15028 A11 2.12032 0.00000 -0.00000 0.00000 -0.00000 2.12032 A12 1.92592 -0.00000 -0.00000 0.00000 -0.00000 1.92592 A13 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A14 2.14141 0.00000 0.00000 -0.00000 0.00000 2.14141 A15 1.96064 -0.00000 -0.00000 0.00000 -0.00000 1.96064 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.91160 0.00000 0.00000 -0.00000 0.00000 1.91160 A18 1.91933 0.00000 -0.00000 0.00000 0.00000 1.91933 A19 1.88158 0.00000 0.00000 -0.00000 -0.00000 1.88158 A20 1.91439 -0.00000 0.00000 -0.00000 -0.00000 1.91439 A21 1.83800 0.00000 0.00000 -0.00000 0.00000 1.83800 A22 1.94668 -0.00000 -0.00000 0.00000 -0.00000 1.94668 A23 1.95681 0.00000 0.00000 -0.00000 0.00000 1.95681 A24 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A25 1.95357 -0.00000 0.00000 0.00000 0.00000 1.95357 A26 1.84219 0.00000 -0.00000 -0.00000 -0.00000 1.84219 A27 2.09232 -0.00000 -0.00000 -0.00000 -0.00000 2.09232 A28 2.11843 0.00000 -0.00000 0.00000 0.00000 2.11843 A29 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A30 2.08248 -0.00000 -0.00000 0.00000 -0.00000 2.08248 A31 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A32 2.06562 0.00000 0.00000 -0.00000 0.00000 2.06562 A33 2.06880 0.00000 -0.00000 0.00000 0.00000 2.06880 A34 2.09072 0.00000 -0.00000 -0.00000 -0.00000 2.09072 A35 2.12160 -0.00000 -0.00000 -0.00000 -0.00000 2.12160 A36 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 A37 2.07661 0.00000 -0.00000 -0.00000 -0.00000 2.07661 A38 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A39 2.13241 0.00000 -0.00000 0.00000 0.00000 2.13241 A40 2.06735 0.00000 -0.00000 0.00000 -0.00000 2.06735 A41 2.11107 0.00000 0.00000 0.00000 0.00000 2.11107 A42 2.10378 -0.00000 0.00000 -0.00000 -0.00000 2.10378 A43 2.23121 0.00000 0.00000 0.00000 0.00000 2.23121 A44 2.04401 0.00000 0.00000 -0.00000 -0.00000 2.04401 A45 2.00785 -0.00000 -0.00000 0.00000 -0.00000 2.00785 A46 1.96540 0.00000 0.00000 -0.00000 0.00000 1.96540 A47 2.18980 0.00000 -0.00000 -0.00000 -0.00000 2.18979 A48 2.12684 -0.00000 -0.00000 0.00000 0.00000 2.12684 A49 1.94506 -0.00000 0.00000 -0.00000 -0.00000 1.94506 A50 2.10141 0.00000 -0.00000 0.00000 -0.00000 2.10141 A51 2.23666 0.00000 0.00000 0.00000 0.00000 2.23666 A52 2.00057 0.00000 -0.00000 0.00000 -0.00000 2.00056 A53 2.09214 -0.00000 -0.00000 -0.00000 -0.00000 2.09214 A54 2.19042 0.00000 0.00000 0.00000 0.00000 2.19042 A55 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A56 2.08055 -0.00000 -0.00000 -0.00000 -0.00000 2.08055 A57 2.07811 -0.00000 -0.00000 -0.00000 -0.00000 2.07811 A58 2.10668 -0.00000 0.00000 0.00000 0.00000 2.10668 A59 2.10554 0.00000 0.00000 -0.00000 0.00000 2.10554 A60 2.07094 0.00000 -0.00000 0.00000 -0.00000 2.07094 A61 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A62 2.10153 -0.00000 -0.00000 -0.00000 -0.00000 2.10153 A63 2.09105 0.00000 0.00000 -0.00000 0.00000 2.09105 A64 2.09371 0.00000 -0.00000 -0.00000 -0.00000 2.09371 A65 2.09307 -0.00000 -0.00000 -0.00000 -0.00000 2.09307 A66 2.09641 -0.00000 0.00000 0.00000 0.00000 2.09641 A67 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A68 2.09076 0.00000 0.00000 -0.00000 0.00000 2.09076 A69 2.10142 -0.00000 -0.00000 -0.00000 -0.00000 2.10142 A70 2.10627 -0.00000 0.00000 0.00000 0.00000 2.10627 A71 2.07493 -0.00000 -0.00000 -0.00000 -0.00000 2.07493 A72 2.10198 0.00000 -0.00000 0.00000 -0.00000 2.10198 A73 3.14028 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 A74 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D1 -0.00416 0.00000 0.00000 -0.00000 0.00000 -0.00416 D2 3.08638 0.00000 0.00000 -0.00000 0.00000 3.08638 D3 -0.00258 -0.00000 -0.00000 0.00000 -0.00000 -0.00258 D4 3.12942 -0.00000 0.00000 0.00000 0.00000 3.12943 D5 -2.88582 -0.00000 0.00000 -0.00000 -0.00000 -2.88582 D6 -0.79290 0.00000 0.00000 -0.00000 0.00000 -0.79290 D7 1.26886 -0.00000 -0.00000 -0.00000 -0.00000 1.26886 D8 0.00295 0.00000 0.00000 -0.00000 0.00000 0.00295 D9 3.13751 0.00000 0.00000 -0.00000 0.00000 3.13751 D10 -0.00589 -0.00000 -0.00001 0.00000 -0.00000 -0.00589 D11 3.13453 0.00000 0.00000 -0.00000 0.00000 3.13453 D12 -0.00482 -0.00000 -0.00001 0.00000 -0.00000 -0.00482 D13 -3.10350 -0.00000 -0.00000 0.00000 -0.00000 -3.10350 D14 0.00114 0.00000 0.00000 -0.00000 0.00000 0.00114 D15 -3.13355 0.00000 0.00000 -0.00000 0.00000 -3.13355 D16 0.00713 0.00000 0.00001 -0.00000 0.00000 0.00713 D17 -3.13336 0.00000 0.00000 -0.00000 0.00000 -3.13336 D18 3.10104 0.00000 0.00000 -0.00000 0.00000 3.10104 D19 -0.03945 -0.00000 -0.00000 0.00000 -0.00000 -0.03945 D20 1.78462 -0.00000 -0.00000 0.00000 -0.00000 1.78462 D21 -0.32919 -0.00000 -0.00000 -0.00000 -0.00000 -0.32919 D22 -2.40820 -0.00000 -0.00000 0.00000 -0.00000 -2.40821 D23 -1.30471 -0.00000 0.00000 -0.00000 -0.00000 -1.30472 D24 2.86466 0.00000 0.00000 -0.00000 -0.00000 2.86466 D25 0.78565 0.00000 0.00000 -0.00000 -0.00000 0.78565 D26 0.01000 -0.00000 -0.00000 0.00000 -0.00000 0.01000 D27 -3.08264 -0.00000 -0.00000 0.00000 -0.00000 -3.08264 D28 -0.01228 -0.00000 -0.00000 0.00000 0.00000 -0.01228 D29 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D30 1.14398 0.00000 0.00000 -0.00000 0.00000 1.14398 D31 -0.96065 0.00000 0.00000 -0.00000 0.00000 -0.96065 D32 -3.00860 0.00000 0.00000 -0.00000 0.00000 -3.00860 D33 -3.05029 -0.00000 0.00000 -0.00000 0.00000 -3.05028 D34 1.12827 0.00000 0.00000 -0.00000 0.00000 1.12827 D35 -0.91968 0.00000 0.00000 -0.00000 0.00000 -0.91968 D36 -0.96376 -0.00000 0.00000 -0.00000 0.00000 -0.96376 D37 -3.06840 0.00000 0.00000 -0.00000 0.00000 -3.06839 D38 1.16684 0.00000 0.00000 -0.00000 0.00000 1.16685 D39 -0.05642 0.00000 0.00000 0.00000 0.00000 -0.05642 D40 -3.13172 0.00000 0.00000 -0.00000 0.00000 -3.13172 D41 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 D42 -1.09328 0.00000 0.00000 0.00000 0.00000 -1.09328 D43 -2.18576 -0.00000 0.00000 0.00000 0.00000 -2.18576 D44 1.02212 0.00000 0.00000 0.00000 0.00000 1.02213 D45 0.09828 -0.00000 -0.00000 -0.00000 -0.00000 0.09827 D46 -3.02620 0.00000 -0.00000 -0.00000 -0.00000 -3.02620 D47 -1.96280 -0.00000 -0.00000 -0.00000 -0.00000 -1.96281 D48 1.19591 -0.00000 -0.00000 -0.00000 -0.00000 1.19590 D49 2.22108 -0.00000 -0.00000 -0.00000 -0.00000 2.22107 D50 -0.90340 -0.00000 -0.00000 -0.00000 -0.00000 -0.90340 D51 -3.10213 -0.00000 -0.00000 0.00000 0.00000 -3.10213 D52 -0.03734 -0.00000 -0.00000 -0.00000 -0.00000 -0.03734 D53 -0.02502 -0.00000 -0.00000 0.00000 -0.00000 -0.02502 D54 3.03977 -0.00000 -0.00000 0.00000 -0.00000 3.03977 D55 0.06413 -0.00000 -0.00000 0.00000 -0.00000 0.06413 D56 -3.12468 0.00000 0.00000 -0.00000 0.00000 -3.12468 D57 -3.01197 -0.00000 -0.00000 0.00000 -0.00000 -3.01197 D58 0.08240 0.00000 0.00000 -0.00000 0.00000 0.08240 D59 -3.14018 0.00000 -0.00000 0.00000 0.00000 -3.14018 D60 -0.06776 -0.00000 -0.00000 0.00000 -0.00000 -0.06776 D61 0.07526 0.00000 -0.00000 0.00000 0.00000 0.07526 D62 -3.13550 -0.00000 -0.00000 0.00000 -0.00000 -3.13550 D63 -3.10994 0.00000 0.00000 -0.00000 0.00000 -3.10994 D64 0.10789 -0.00000 0.00000 0.00000 0.00000 0.10789 D65 0.10167 0.00000 0.00000 -0.00000 0.00000 0.10167 D66 -2.96368 0.00000 0.00000 0.00000 0.00000 -2.96368 D67 -0.04347 -0.00000 -0.00000 -0.00000 -0.00000 -0.04347 D68 3.01821 0.00000 0.00000 -0.00000 -0.00000 3.01821 D69 3.04514 0.00000 0.00000 -0.00000 0.00000 3.04514 D70 -0.04804 -0.00000 -0.00000 0.00000 -0.00000 -0.04804 D71 0.08354 -0.00000 0.00000 0.00000 0.00000 0.08354 D72 -3.11354 -0.00000 0.00000 0.00000 0.00000 -3.11354 D73 -3.07487 -0.00000 -0.00000 0.00000 0.00000 -3.07487 D74 0.01124 -0.00000 0.00000 0.00000 0.00000 0.01124 D75 0.00900 0.00000 0.00000 -0.00000 0.00000 0.00900 D76 3.13835 0.00000 0.00000 -0.00000 0.00000 3.13835 D77 -3.12208 0.00000 -0.00000 -0.00000 -0.00000 -3.12208 D78 0.00727 -0.00000 -0.00000 0.00000 -0.00000 0.00727 D79 -3.05998 -0.00000 -0.00002 -0.00000 -0.00002 -3.06000 D80 0.08098 -0.00000 -0.00002 -0.00000 -0.00002 0.08096 D81 0.09445 -0.00000 -0.00002 -0.00000 -0.00003 0.09443 D82 -3.04777 -0.00000 -0.00002 -0.00000 -0.00002 -3.04780 D83 -3.13859 0.00000 -0.00000 0.00000 -0.00000 -3.13859 D84 0.01062 -0.00000 -0.00000 0.00000 -0.00000 0.01062 D85 0.00364 0.00000 -0.00000 -0.00000 -0.00000 0.00363 D86 -3.13034 -0.00000 -0.00000 -0.00000 -0.00000 -3.13034 D87 3.13889 0.00000 0.00000 -0.00000 0.00000 3.13889 D88 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D89 -0.00332 0.00000 0.00000 -0.00000 0.00000 -0.00331 D90 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D91 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D92 -3.14026 -0.00000 -0.00000 -0.00000 -0.00000 -3.14026 D93 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D94 -0.00614 0.00000 0.00000 -0.00000 0.00000 -0.00613 D95 -0.00130 0.00000 0.00000 -0.00000 0.00000 -0.00129 D96 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D97 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D98 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D99 0.00161 0.00000 -0.00000 -0.00000 -0.00000 0.00161 D100 -3.14076 0.00000 -0.00000 0.00000 -0.00000 -3.14076 D101 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D102 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D103 0.00072 -0.00000 -0.00000 0.00000 -0.00000 0.00072 D104 3.14144 0.00000 -0.00000 -0.00000 -0.00000 3.14144 D105 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D106 0.00062 0.00000 -0.00000 -0.00000 -0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.372463D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190767 5.343901 7.724501 2 9 0 -0.329452 7.413389 1.480347 3 9 0 2.979692 10.161964 4.814410 4 8 0 2.742717 5.924900 5.047979 5 1 0 1.793284 5.749210 5.016853 6 7 0 5.123518 6.102794 1.592570 7 7 0 4.904817 8.157566 2.514435 8 7 0 4.748804 7.196864 3.450201 9 7 0 1.894990 7.712880 8.752999 10 7 0 -0.120243 9.175079 15.933935 11 6 0 5.127305 7.450663 1.422637 12 6 0 4.877240 5.981672 2.881367 13 6 0 4.435290 7.538676 4.812256 14 6 0 2.942119 7.316138 5.145048 15 6 0 2.031345 8.100121 4.136885 16 6 0 1.214603 7.398301 3.245244 17 6 0 0.449504 8.102247 2.327026 18 6 0 0.413386 9.500341 2.323223 19 6 0 1.258620 10.157742 3.183349 20 6 0 2.072197 9.492239 4.052197 21 6 0 2.592124 7.835283 6.479893 22 6 0 2.219601 7.112606 7.602423 23 6 0 1.741291 5.491677 9.351183 24 6 0 1.635965 6.830638 9.731970 25 6 0 1.261840 7.311125 11.071243 26 6 0 1.077475 6.430502 12.144857 27 6 0 0.721739 6.905797 13.396486 28 6 0 0.545356 8.281335 13.594105 29 6 0 0.730439 9.170813 12.527610 30 6 0 1.085691 8.685408 11.280075 31 6 0 0.178225 8.775243 14.884797 32 1 0 5.305162 7.926677 0.468051 33 1 0 4.782748 5.062426 3.441048 34 1 0 1.208767 6.315863 3.197533 35 1 0 -0.322786 10.007332 1.701607 36 1 0 2.609464 8.912071 6.611832 37 1 0 1.565897 4.610386 9.952669 38 1 0 1.217413 5.362492 12.014308 39 1 0 0.581430 6.219774 14.224716 40 1 0 0.593903 10.235470 12.683885 41 1 0 1.231401 9.364601 10.447541 42 1 0 4.695956 8.585618 4.955310 43 1 0 5.025397 6.916177 5.490392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044413 0.000000 3 F 5.683728 5.442524 0.000000 4 O 2.793919 4.937795 4.250108 0.000000 5 H 2.766519 4.447738 4.573941 0.966053 0.000000 6 N 6.839410 5.609380 5.608306 4.199965 4.789697 7 N 6.513644 5.387087 3.607436 4.009777 4.663036 8 N 5.314759 5.451229 3.712498 2.862720 3.644886 9 N 2.599491 7.611130 4.763095 4.200320 4.221981 10 N 9.349519 14.562057 11.585653 11.715982 11.600898 11 C 7.264653 5.457189 4.844328 4.599708 5.189318 12 C 5.574930 5.578738 4.981183 3.041976 3.758341 13 C 4.282067 5.815504 3.000068 2.350456 3.197537 14 C 3.332841 4.913519 2.865215 1.408803 1.947182 15 C 4.526937 3.619690 2.368459 2.463276 2.521468 16 C 5.023664 2.345037 3.635333 2.784940 2.488568 17 C 6.306601 1.340956 4.102605 4.171720 3.818075 18 C 7.043357 2.370151 3.637263 5.062988 4.819828 19 C 6.683115 3.599119 2.371174 4.857606 4.804451 20 C 5.541533 4.087046 1.361266 3.763919 3.875386 21 C 2.813738 5.805951 2.887471 2.392200 2.670268 22 C 1.773148 6.638370 4.201111 2.865219 2.953941 23 C 1.694096 8.362477 6.627784 4.439381 4.342285 24 C 2.558931 8.502456 6.089806 4.897453 4.840100 25 C 3.991686 9.722549 7.087048 6.355653 6.275161 26 C 4.686115 10.801726 8.442612 7.307144 7.196178 27 C 6.063743 11.973179 9.452672 8.645466 8.526673 28 C 6.766694 12.176278 9.303000 9.133316 9.029852 29 C 6.312501 11.236277 8.095367 8.398220 8.321567 30 C 5.002896 9.982752 6.897267 7.014639 6.953409 31 C 8.191109 13.483014 10.544378 10.557654 10.447086 32 H 8.308204 5.747789 5.412500 5.616847 6.145425 33 H 5.014535 5.958689 5.580539 2.736387 3.448439 34 H 4.733125 2.553314 4.532434 2.435159 1.993158 35 H 8.021271 2.603371 4.540904 6.104241 5.796569 36 H 3.761008 6.100444 2.220366 3.374401 3.635079 37 H 2.427599 9.123015 7.695488 5.212374 5.070592 38 H 4.398887 10.842662 8.830577 7.153503 7.031753 39 H 6.753511 12.832512 10.480762 9.432423 9.299180 40 H 7.146531 11.590340 8.223505 9.028038 8.963728 41 H 4.949884 9.308816 5.951846 6.578061 6.548215 42 H 4.945010 6.221271 2.334583 3.301992 4.058879 43 H 3.936803 6.708360 3.895766 2.527644 3.468804 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017949 6.940927 6.044021 0.000000 10 N 15.575965 14.365567 13.544909 7.600331 0.000000 11 C 1.358544 1.319559 2.078147 8.015661 15.527013 12 C 1.317695 2.206788 1.347872 6.809329 14.336744 13 C 3.591906 2.425584 1.438860 4.691793 12.129404 14 C 4.341751 3.388260 2.480089 3.777723 11.368105 15 C 4.474862 3.300376 2.944825 4.634335 12.039736 16 C 4.437261 3.837739 3.545865 5.558529 12.881833 17 C 5.136501 4.459596 4.534890 6.598043 13.661023 18 C 5.853420 4.691754 5.037056 6.836094 13.625051 19 C 5.823283 4.212232 4.584692 6.115825 12.862516 20 C 5.181569 3.488523 3.577062 5.029419 12.086483 21 C 5.770217 4.601877 3.773312 2.380753 9.926273 22 C 6.750613 5.847216 4.862603 1.337732 8.896221 23 C 8.485811 7.990994 6.839180 2.305470 7.769516 24 C 8.884966 8.033613 7.020293 1.343067 6.858938 25 C 10.306205 9.338453 8.381661 2.436502 5.387973 26 C 11.306132 10.506014 9.469055 3.717194 4.829528 27 C 12.623506 11.725361 10.734550 4.856941 3.506739 28 C 13.028525 11.907111 11.033759 5.057763 2.591641 29 C 12.177314 10.895676 10.121417 4.210634 3.510944 30 C 10.808409 9.576053 8.771607 2.826109 4.832438 31 C 14.431950 13.257000 12.414969 6.455606 1.161741 32 H 2.150369 2.097922 3.120158 8.961883 16.437369 33 H 2.148339 3.233172 2.134727 6.601581 14.036576 34 H 4.236340 4.185603 3.656756 5.769381 13.120873 35 H 6.702203 5.604476 6.056182 7.739843 14.258079 36 H 6.277380 4.756741 4.185047 2.555998 9.717102 37 H 9.207345 8.891467 7.687838 3.342600 7.710709 38 H 11.154296 10.566786 9.443494 4.076711 5.629264 39 H 13.424431 12.632394 11.593613 5.821897 3.485341 40 H 12.673345 11.239189 10.571530 4.848521 3.492457 41 H 10.207764 8.825252 8.126128 2.457642 5.653617 42 H 4.201815 2.486910 2.048606 4.798908 12.003059 43 H 3.982993 3.226749 2.077900 4.591163 11.859504 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519507 0.000000 14 C 4.318504 3.263395 1.545909 0.000000 15 C 4.168202 3.763413 2.559356 1.568609 0.000000 16 C 4.316697 3.943876 3.584418 2.569108 1.398084 17 C 4.808773 4.940545 4.730801 3.843481 2.403709 18 C 5.218550 5.711265 5.120462 4.373549 2.804955 19 C 5.039356 5.534001 4.427649 3.841503 2.395858 20 C 4.518440 4.643618 3.158846 2.585827 1.395289 21 C 5.670178 4.648335 2.503248 1.474388 2.423696 22 C 6.838039 5.534476 3.588293 2.569465 3.608404 23 C 8.841072 7.206441 5.661245 4.739432 5.837553 24 C 9.034318 7.626099 5.704484 4.793914 5.750904 25 C 10.395041 9.050560 7.021217 6.159801 7.021394 26 C 11.506861 10.022571 8.140640 7.297848 8.235601 27 C 12.770237 11.344159 9.374434 8.554806 9.427709 28 C 13.031842 11.782039 9.633484 8.835307 9.574969 29 C 12.066970 10.973449 8.713007 7.926763 8.558213 30 C 10.725126 9.603350 7.373432 6.554372 7.229246 31 C 14.404084 13.189659 11.004898 10.228920 10.927372 32 H 1.081415 3.128938 4.447397 5.275512 4.920193 33 H 3.145850 1.080363 2.851798 3.372054 4.157163 34 H 4.448928 3.697207 3.809600 2.792467 2.177750 35 H 6.026431 6.681171 6.197555 5.455219 3.887153 36 H 5.950040 5.257986 2.908321 2.192970 2.668118 37 H 9.670173 7.927720 6.575116 5.685798 6.798400 38 H 11.481777 9.858415 8.182913 7.346978 8.379195 39 H 13.640868 12.131869 10.256029 9.445381 10.363508 40 H 12.454822 11.512217 9.164688 8.418473 8.926207 41 H 10.014495 9.054465 6.734637 5.936260 6.485615 42 H 3.735501 3.333863 1.088347 2.173367 2.829431 43 H 4.103985 2.775295 1.093435 2.149250 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398565 0.000000 19 C 2.760485 2.369181 1.373467 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542806 4.680641 4.979681 4.247264 2.984885 22 C 4.480697 5.651765 6.069072 5.452022 4.276504 23 C 6.418341 7.604116 8.199081 7.749020 6.647800 24 C 6.525136 7.606437 7.969413 7.355029 6.287626 25 C 7.826626 8.817431 9.057615 8.385827 7.394656 26 C 8.953131 9.978923 10.311616 9.707407 8.709469 27 C 10.175126 11.137260 11.377341 10.731801 9.789237 28 C 10.408004 11.268910 11.337379 10.602523 9.738868 29 C 9.462480 10.260248 10.214628 9.411069 8.586982 30 C 8.138290 8.994549 9.018942 8.231321 7.339373 31 C 11.766445 12.578717 12.584681 11.832262 11.020274 32 H 4.972389 5.202310 5.463292 5.359571 5.074362 33 H 4.269228 5.409118 6.327396 6.200656 5.229133 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399032 2.148704 1.088759 2.172332 3.395075 36 H 3.946017 4.866294 4.853966 3.889855 2.678989 37 H 7.272236 8.461079 9.135008 8.757355 7.674920 38 H 9.002278 10.096504 10.568130 10.048978 9.010032 39 H 11.060679 12.046416 12.346492 11.742144 10.789418 40 H 9.875360 10.575256 10.388278 9.524078 8.788844 41 H 7.465901 8.255160 8.166524 7.307413 6.451639 42 H 4.056336 5.017358 5.109306 4.174530 2.919192 43 H 4.449189 5.687921 6.162752 5.478942 4.174433 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802724 2.431944 0.000000 24 C 3.535471 2.226008 1.396034 0.000000 25 C 4.808834 3.604085 2.549289 1.471220 0.000000 26 C 6.029875 4.733226 3.021036 2.508793 1.400763 27 C 7.225063 5.988116 4.404963 3.777583 2.421313 28 C 7.416214 6.330030 5.216785 4.267322 2.796335 29 C 6.467178 5.541777 4.964630 3.756594 2.421122 30 C 5.102333 4.157474 3.788186 2.477822 1.401175 31 C 8.795046 7.743678 6.621621 5.697202 4.226234 32 H 6.596300 7.815540 9.876256 10.024196 11.364640 33 H 4.660703 5.300000 6.660662 7.252898 8.699041 34 H 3.872493 4.589078 6.231394 6.568589 7.936540 35 H 6.003875 7.047184 9.119625 8.855214 9.877785 36 H 1.084980 2.090774 4.467310 3.874961 4.925998 37 H 4.849048 3.494580 1.081306 2.232294 2.938988 38 H 6.215647 4.850981 2.717236 2.745852 2.165299 39 H 8.163028 6.880081 5.062284 4.655100 3.405642 40 H 6.945740 6.181944 5.909905 4.625210 3.405663 41 H 4.464595 3.760680 4.057281 2.663959 2.146320 42 H 2.704342 3.912710 6.134021 5.938011 7.128963 43 H 2.782927 3.517349 5.265003 5.430152 6.742866 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450572 1.429900 2.453109 3.718277 32 H 12.508385 13.754796 13.966920 12.957968 11.630971 33 H 9.558085 10.908738 11.463047 10.764091 9.393859 34 H 8.949021 10.227603 10.601505 9.768821 8.423620 35 H 11.127260 12.144165 12.048413 10.909234 9.771302 36 H 6.254562 7.322579 7.308249 6.212416 4.915868 37 H 2.890859 4.223907 5.270429 5.303377 4.312587 38 H 1.085021 2.130234 3.386305 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873209 3.397792 2.148303 1.084273 42 H 8.332318 9.479960 9.588996 8.567817 7.283311 43 H 7.752669 9.001550 9.359732 8.547074 7.223011 31 32 33 34 35 31 C 0.000000 32 H 15.324755 0.000000 33 H 12.882004 4.161197 0.000000 34 H 11.987606 5.179309 3.795226 0.000000 35 H 13.250115 6.125731 7.317392 4.267364 0.000000 36 H 8.623896 6.781138 5.440294 4.512171 5.823058 37 H 6.602844 10.720908 7.276928 6.976249 10.038633 38 H 4.578918 12.514024 9.289911 8.868174 11.414839 39 H 2.669963 14.644896 11.630908 11.045430 13.114551 40 H 2.673773 13.294852 11.390208 10.282619 11.022831 41 H 4.598452 10.874436 8.956099 7.864981 8.906175 42 H 10.910570 4.576116 3.835806 4.516863 6.147814 43 H 10.733408 5.130623 2.774001 4.492687 7.246598 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612418 2.222040 0.000000 39 H 8.325706 4.670084 2.454650 0.000000 40 H 6.533276 6.328181 4.958126 4.301177 0.000000 41 H 4.100792 4.791590 4.297887 4.957766 2.483154 42 H 2.684042 7.111493 8.504014 10.413857 8.903915 43 H 3.328356 6.098912 7.712079 9.824572 9.077565 41 42 43 41 H 0.000000 42 H 6.540225 0.000000 43 H 6.705408 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179565 0.0584191 0.0553545 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3546736810 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1829. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3197 1118. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3059. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2442 2014. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000348 0.000000011 0.000000018 2 9 -0.000000615 -0.000000215 0.000000250 3 9 -0.000000553 0.000000083 -0.000000054 4 8 -0.000000062 0.000000057 -0.000000103 5 1 -0.000000016 -0.000000011 0.000000012 6 7 -0.000000290 0.000000365 -0.000000212 7 7 -0.000000708 0.000000455 -0.000000391 8 7 -0.000000164 0.000000234 -0.000000270 9 7 0.000000183 -0.000000062 0.000000066 10 7 0.000000858 -0.000000323 0.000000290 11 6 -0.000000619 0.000000318 -0.000000312 12 6 -0.000000547 0.000000239 -0.000000464 13 6 -0.000000198 0.000000257 -0.000000174 14 6 -0.000000216 0.000000079 -0.000000081 15 6 -0.000000351 0.000000022 0.000000053 16 6 -0.000000378 -0.000000073 0.000000126 17 6 -0.000000565 -0.000000161 0.000000199 18 6 -0.000000763 -0.000000137 0.000000203 19 6 -0.000000626 0.000000053 0.000000206 20 6 -0.000000404 0.000000004 -0.000000028 21 6 -0.000000078 0.000000063 -0.000000005 22 6 0.000000123 -0.000000003 -0.000000083 23 6 0.000000446 -0.000000038 -0.000000012 24 6 0.000000441 -0.000000090 0.000000085 25 6 0.000000499 -0.000000144 0.000000090 26 6 0.000000723 -0.000000150 0.000000068 27 6 0.000000813 -0.000000245 0.000000136 28 6 0.000000692 -0.000000235 0.000000177 29 6 0.000000476 -0.000000190 0.000000154 30 6 0.000000374 -0.000000192 0.000000128 31 6 0.000000773 -0.000000281 0.000000248 32 1 -0.000000753 0.000000393 -0.000000340 33 1 -0.000000144 0.000000329 -0.000000331 34 1 -0.000000291 -0.000000074 0.000000097 35 1 -0.000000851 -0.000000172 0.000000277 36 1 -0.000000165 0.000000032 -0.000000031 37 1 0.000000644 -0.000000072 0.000000017 38 1 0.000000806 -0.000000134 0.000000091 39 1 0.000000973 -0.000000239 0.000000171 40 1 0.000000377 -0.000000219 0.000000207 41 1 0.000000213 -0.000000130 0.000000130 42 1 -0.000000322 0.000000296 -0.000000279 43 1 -0.000000086 0.000000302 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000973 RMS 0.000000343 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 0.000000030 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 38 DE= 3.05D-11 DEPred=-1.37D-11 R=-2.22D+00 Trust test=-2.22D+00 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00341 0.00463 0.00473 0.00924 Eigenvalues --- 0.01240 0.01511 0.01545 0.01713 0.01796 Eigenvalues --- 0.01830 0.01892 0.01933 0.02031 0.02070 Eigenvalues --- 0.02075 0.02086 0.02138 0.02143 0.02177 Eigenvalues --- 0.02179 0.02187 0.02209 0.02216 0.02239 Eigenvalues --- 0.02297 0.02310 0.02412 0.02490 0.02510 Eigenvalues --- 0.02548 0.03176 0.04016 0.04764 0.04889 Eigenvalues --- 0.05523 0.06167 0.06409 0.07206 0.07414 Eigenvalues --- 0.07926 0.08217 0.09447 0.12669 0.12886 Eigenvalues --- 0.15570 0.15643 0.15802 0.15964 0.15987 Eigenvalues --- 0.15997 0.16002 0.16007 0.16012 0.16118 Eigenvalues --- 0.16257 0.16568 0.19208 0.20937 0.22037 Eigenvalues --- 0.22538 0.22941 0.23335 0.23542 0.23730 Eigenvalues --- 0.23889 0.24461 0.24524 0.24734 0.24903 Eigenvalues --- 0.25061 0.25166 0.25210 0.25872 0.26068 Eigenvalues --- 0.27271 0.28489 0.32106 0.33519 0.34219 Eigenvalues --- 0.34404 0.34710 0.34956 0.35235 0.35323 Eigenvalues --- 0.35369 0.35392 0.35460 0.35541 0.35701 Eigenvalues --- 0.35853 0.35936 0.36384 0.36849 0.39432 Eigenvalues --- 0.40333 0.40622 0.40997 0.41874 0.42467 Eigenvalues --- 0.43507 0.43830 0.44699 0.45514 0.45690 Eigenvalues --- 0.46274 0.46683 0.46841 0.47289 0.49020 Eigenvalues --- 0.49354 0.51281 0.51715 0.52427 0.52579 Eigenvalues --- 0.53578 0.54095 0.54530 0.55774 0.56977 Eigenvalues --- 0.60307 0.66452 1.26823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.50987162D-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: 0.65522 0.34478 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 3.35076 -0.00000 -0.00000 0.00000 -0.00000 3.35076 R2 3.20138 -0.00000 -0.00000 0.00000 0.00000 3.20138 R3 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R4 2.57242 -0.00000 0.00000 -0.00000 -0.00000 2.57242 R5 1.82558 -0.00000 0.00000 0.00000 0.00000 1.82558 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56728 0.00000 -0.00000 0.00000 0.00000 2.56728 R8 2.49008 -0.00000 0.00000 -0.00000 -0.00000 2.49008 R9 2.55144 0.00000 0.00000 0.00000 0.00000 2.55144 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.54711 0.00000 0.00000 -0.00000 0.00000 2.54711 R12 2.71905 0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.52795 -0.00000 0.00000 -0.00000 0.00000 2.52795 R14 2.53803 -0.00000 -0.00000 0.00000 -0.00000 2.53803 R15 2.19537 0.00000 -0.00000 0.00000 0.00000 2.19537 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04159 -0.00000 -0.00000 -0.00000 -0.00000 2.04159 R18 2.92134 -0.00000 0.00000 -0.00000 -0.00000 2.92134 R19 2.05668 0.00000 0.00000 -0.00000 0.00000 2.05668 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.96424 -0.00000 -0.00000 -0.00000 -0.00000 2.96424 R22 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R23 2.64200 0.00000 0.00000 -0.00000 -0.00000 2.64200 R24 2.63671 -0.00000 0.00000 -0.00000 -0.00000 2.63671 R25 2.62124 0.00000 0.00000 0.00000 0.00000 2.62124 R26 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R27 2.64291 0.00000 -0.00000 0.00000 0.00000 2.64291 R28 2.59548 0.00000 0.00000 -0.00000 -0.00000 2.59548 R29 2.05746 0.00000 0.00000 0.00000 0.00000 2.05746 R30 2.57703 0.00000 0.00000 -0.00000 -0.00000 2.57703 R31 2.61924 -0.00000 -0.00000 -0.00000 -0.00000 2.61924 R32 2.05032 -0.00000 -0.00000 -0.00000 -0.00000 2.05032 R33 2.63812 -0.00000 -0.00000 0.00000 0.00000 2.63812 R34 2.04337 -0.00000 -0.00000 0.00000 0.00000 2.04337 R35 2.78020 -0.00000 -0.00000 -0.00000 -0.00000 2.78020 R36 2.64706 -0.00000 -0.00000 0.00000 -0.00000 2.64706 R37 2.64784 -0.00000 -0.00000 0.00000 -0.00000 2.64784 R38 2.61782 -0.00000 0.00000 -0.00000 -0.00000 2.61782 R39 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.64715 0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04953 0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.64753 0.00000 0.00000 -0.00000 -0.00000 2.64753 R43 2.70212 0.00000 0.00000 -0.00000 -0.00000 2.70212 R44 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R45 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R46 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 A1 1.55421 -0.00000 0.00000 -0.00000 -0.00000 1.55421 A2 1.89750 -0.00000 -0.00000 0.00000 -0.00000 1.89750 A3 1.78653 0.00000 -0.00000 0.00000 0.00000 1.78653 A4 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A5 1.91558 0.00000 -0.00000 0.00000 0.00000 1.91558 A6 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A7 2.25807 -0.00000 0.00000 -0.00000 -0.00000 2.25807 A8 1.95948 -0.00000 -0.00000 -0.00000 -0.00000 1.95948 A9 2.01256 0.00000 -0.00000 0.00000 0.00000 2.01256 A10 2.15028 -0.00000 0.00000 -0.00000 -0.00000 2.15028 A11 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A12 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A13 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A14 2.14141 -0.00000 -0.00000 0.00000 0.00000 2.14141 A15 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87629 0.00000 -0.00000 0.00000 -0.00000 1.87629 A17 1.91160 0.00000 -0.00000 0.00000 0.00000 1.91161 A18 1.91933 0.00000 -0.00000 -0.00000 -0.00000 1.91933 A19 1.88158 0.00000 0.00000 0.00000 0.00000 1.88158 A20 1.91439 -0.00000 0.00000 0.00000 0.00000 1.91439 A21 1.83800 0.00000 -0.00000 0.00000 0.00000 1.83800 A22 1.94668 0.00000 0.00000 -0.00000 -0.00000 1.94668 A23 1.95681 0.00000 -0.00000 0.00000 0.00000 1.95681 A24 1.92891 -0.00000 -0.00000 -0.00000 -0.00000 1.92891 A25 1.95357 -0.00000 -0.00000 -0.00000 -0.00000 1.95357 A26 1.84219 0.00000 0.00000 0.00000 0.00000 1.84219 A27 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09231 A28 2.11843 -0.00000 -0.00000 -0.00000 -0.00000 2.11843 A29 2.07059 0.00000 -0.00000 0.00000 0.00000 2.07059 A30 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A31 2.13261 0.00000 -0.00000 -0.00000 -0.00000 2.13261 A32 2.06562 0.00000 -0.00000 0.00000 0.00000 2.06562 A33 2.06880 0.00000 -0.00000 0.00000 -0.00000 2.06880 A34 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A35 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A36 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 A37 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A38 2.15408 -0.00000 -0.00000 0.00000 0.00000 2.15408 A39 2.13241 -0.00000 -0.00000 0.00000 0.00000 2.13241 A40 2.06735 -0.00000 0.00000 0.00000 0.00000 2.06735 A41 2.11107 -0.00000 -0.00000 0.00000 0.00000 2.11107 A42 2.10378 0.00000 0.00000 -0.00000 -0.00000 2.10378 A43 2.23121 -0.00000 -0.00000 -0.00000 -0.00000 2.23121 A44 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 A45 2.00785 0.00000 0.00000 -0.00000 -0.00000 2.00785 A46 1.96540 0.00000 -0.00000 0.00000 0.00000 1.96540 A47 2.18979 -0.00000 0.00000 -0.00000 -0.00000 2.18979 A48 2.12684 0.00000 -0.00000 -0.00000 -0.00000 2.12684 A49 1.94506 0.00000 0.00000 -0.00000 -0.00000 1.94506 A50 2.10141 -0.00000 0.00000 0.00000 0.00000 2.10141 A51 2.23666 -0.00000 -0.00000 0.00000 -0.00000 2.23666 A52 2.00056 0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A54 2.19042 -0.00000 -0.00000 -0.00000 -0.00000 2.19042 A55 2.12452 -0.00000 -0.00000 -0.00000 -0.00000 2.12452 A56 2.08055 0.00000 0.00000 0.00000 0.00000 2.08055 A57 2.07811 0.00000 0.00000 0.00000 0.00000 2.07811 A58 2.10668 0.00000 -0.00000 -0.00000 -0.00000 2.10668 A59 2.10554 0.00000 -0.00000 -0.00000 -0.00000 2.10554 A60 2.07094 -0.00000 0.00000 0.00000 0.00000 2.07094 A61 2.09060 -0.00000 -0.00000 0.00000 -0.00000 2.09060 A62 2.10153 0.00000 0.00000 -0.00000 -0.00000 2.10153 A63 2.09105 0.00000 -0.00000 0.00000 0.00000 2.09105 A64 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A65 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A66 2.09641 0.00000 -0.00000 -0.00000 -0.00000 2.09641 A67 2.09100 -0.00000 -0.00000 0.00000 -0.00000 2.09100 A68 2.09076 0.00000 -0.00000 0.00000 0.00000 2.09077 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10627 0.00000 -0.00000 -0.00000 -0.00000 2.10627 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10198 -0.00000 0.00000 0.00000 0.00000 2.10198 A73 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A74 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D1 -0.00416 0.00000 -0.00000 0.00000 0.00000 -0.00416 D2 3.08638 -0.00000 -0.00000 0.00000 0.00000 3.08639 D3 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D4 3.12943 -0.00000 -0.00000 -0.00000 -0.00000 3.12942 D5 -2.88582 0.00000 0.00000 -0.00000 -0.00000 -2.88582 D6 -0.79290 -0.00000 -0.00000 -0.00000 -0.00000 -0.79290 D7 1.26886 0.00000 0.00000 -0.00000 -0.00000 1.26886 D8 0.00295 0.00000 -0.00000 0.00000 0.00000 0.00295 D9 3.13751 0.00000 -0.00000 0.00000 0.00000 3.13751 D10 -0.00589 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D11 3.13453 0.00000 -0.00000 0.00000 0.00000 3.13453 D12 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D13 -3.10350 -0.00000 0.00000 -0.00000 -0.00000 -3.10350 D14 0.00114 0.00000 -0.00000 0.00000 0.00000 0.00115 D15 -3.13355 0.00000 -0.00000 0.00000 0.00000 -3.13355 D16 0.00713 0.00000 -0.00000 0.00001 0.00001 0.00713 D17 -3.13336 0.00000 -0.00000 0.00000 0.00000 -3.13336 D18 3.10104 0.00000 -0.00000 0.00000 0.00000 3.10104 D19 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D20 1.78462 -0.00000 0.00000 -0.00000 -0.00000 1.78462 D21 -0.32919 -0.00000 0.00000 -0.00000 -0.00000 -0.32919 D22 -2.40821 -0.00000 0.00000 -0.00000 -0.00000 -2.40821 D23 -1.30472 0.00000 0.00000 0.00000 0.00000 -1.30471 D24 2.86466 0.00000 0.00000 0.00000 0.00000 2.86466 D25 0.78565 0.00000 0.00000 0.00000 0.00000 0.78565 D26 0.01000 0.00000 0.00000 -0.00000 -0.00000 0.01000 D27 -3.08264 0.00000 0.00000 -0.00000 0.00000 -3.08264 D28 -0.01228 -0.00000 -0.00000 -0.00000 -0.00000 -0.01228 D29 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D30 1.14398 -0.00000 -0.00000 0.00000 0.00000 1.14398 D31 -0.96065 0.00000 -0.00000 0.00000 0.00000 -0.96065 D32 -3.00860 0.00000 -0.00000 0.00000 0.00000 -3.00859 D33 -3.05028 -0.00000 -0.00000 0.00000 0.00000 -3.05028 D34 1.12827 -0.00000 -0.00000 0.00000 0.00000 1.12827 D35 -0.91968 -0.00000 -0.00000 0.00000 0.00000 -0.91967 D36 -0.96376 0.00000 -0.00000 0.00000 0.00000 -0.96376 D37 -3.06839 0.00000 -0.00000 0.00000 0.00000 -3.06839 D38 1.16685 0.00000 -0.00000 0.00000 0.00000 1.16685 D39 -0.05642 0.00000 -0.00000 0.00000 0.00000 -0.05642 D40 -3.13172 0.00000 -0.00000 0.00000 0.00000 -3.13172 D41 1.98202 0.00000 -0.00000 0.00000 0.00000 1.98202 D42 -1.09328 0.00000 -0.00000 0.00000 0.00000 -1.09328 D43 -2.18576 -0.00000 -0.00000 0.00000 -0.00000 -2.18576 D44 1.02213 -0.00000 -0.00000 0.00000 0.00000 1.02213 D45 0.09827 0.00000 0.00000 0.00000 0.00000 0.09827 D46 -3.02620 0.00000 0.00000 0.00000 0.00000 -3.02620 D47 -1.96281 0.00000 0.00000 0.00000 0.00000 -1.96280 D48 1.19590 0.00000 0.00000 -0.00000 0.00000 1.19590 D49 2.22107 0.00000 0.00000 0.00000 0.00000 2.22107 D50 -0.90340 0.00000 0.00000 0.00000 0.00000 -0.90340 D51 -3.10213 0.00000 -0.00000 -0.00000 -0.00000 -3.10213 D52 -0.03734 0.00000 0.00000 -0.00000 0.00000 -0.03734 D53 -0.02502 -0.00000 0.00000 -0.00000 -0.00000 -0.02502 D54 3.03977 -0.00000 0.00000 -0.00000 -0.00000 3.03976 D55 0.06413 -0.00000 0.00000 -0.00000 -0.00000 0.06413 D56 -3.12468 0.00000 -0.00000 0.00000 0.00000 -3.12468 D57 -3.01197 -0.00000 0.00000 -0.00000 -0.00000 -3.01197 D58 0.08240 0.00000 -0.00000 0.00000 0.00000 0.08241 D59 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D60 -0.06776 -0.00000 0.00000 -0.00000 -0.00000 -0.06776 D61 0.07526 -0.00000 -0.00000 -0.00000 -0.00000 0.07526 D62 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D63 -3.10994 0.00000 -0.00000 0.00000 0.00000 -3.10994 D64 0.10789 -0.00000 -0.00000 -0.00000 -0.00000 0.10789 D65 0.10167 0.00000 -0.00000 0.00000 0.00000 0.10167 D66 -2.96368 -0.00000 -0.00000 -0.00000 -0.00000 -2.96368 D67 -0.04347 0.00000 0.00000 -0.00000 0.00000 -0.04347 D68 3.01821 0.00000 0.00000 0.00000 0.00000 3.01821 D69 3.04514 0.00000 -0.00000 0.00000 0.00000 3.04514 D70 -0.04804 -0.00000 0.00000 -0.00000 -0.00000 -0.04804 D71 0.08354 0.00000 -0.00000 -0.00000 -0.00000 0.08354 D72 -3.11354 -0.00000 -0.00000 -0.00000 -0.00000 -3.11354 D73 -3.07487 0.00000 -0.00000 0.00000 0.00000 -3.07486 D74 0.01124 0.00000 -0.00000 -0.00000 -0.00000 0.01124 D75 0.00900 0.00000 -0.00000 0.00000 0.00000 0.00900 D76 3.13835 0.00000 -0.00000 0.00000 0.00000 3.13835 D77 -3.12208 0.00000 0.00000 0.00000 0.00000 -3.12208 D78 0.00727 0.00000 0.00000 -0.00000 0.00000 0.00727 D79 -3.06000 0.00000 0.00001 -0.00000 0.00001 -3.05999 D80 0.08096 0.00000 0.00001 -0.00000 0.00001 0.08097 D81 0.09443 0.00000 0.00001 0.00000 0.00001 0.09444 D82 -3.04780 0.00000 0.00001 0.00000 0.00001 -3.04779 D83 -3.13859 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01062 0.00000 0.00000 0.00000 0.00000 0.01062 D85 0.00363 -0.00000 0.00000 0.00000 0.00000 0.00363 D86 -3.13034 0.00000 0.00000 0.00000 0.00000 -3.13034 D87 3.13889 -0.00000 -0.00000 0.00000 -0.00000 3.13889 D88 -0.00184 0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D89 -0.00331 -0.00000 -0.00000 0.00000 -0.00000 -0.00331 D90 3.13914 0.00000 -0.00000 -0.00000 -0.00000 3.13914 D91 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D92 -3.14026 0.00000 0.00000 -0.00000 0.00000 -3.14026 D93 3.13277 -0.00000 -0.00000 -0.00000 -0.00000 3.13277 D94 -0.00613 -0.00000 -0.00000 -0.00000 -0.00000 -0.00613 D95 -0.00129 -0.00000 -0.00000 0.00000 -0.00000 -0.00129 D96 -3.14155 -0.00000 -0.00000 0.00000 0.00000 -3.14155 D97 3.13763 -0.00000 -0.00000 -0.00000 -0.00000 3.13763 D98 -0.00263 -0.00000 -0.00000 -0.00000 -0.00000 -0.00263 D99 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D100 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D101 -3.14132 -0.00000 -0.00000 0.00000 0.00000 -3.14132 D102 -0.00051 -0.00000 -0.00000 0.00000 -0.00000 -0.00051 D103 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D104 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D105 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D106 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 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=-2.894133D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190765 5.343900 7.724502 2 9 0 -0.329449 7.413392 1.480343 3 9 0 2.979694 10.161962 4.814411 4 8 0 2.742713 5.924899 5.047979 5 1 0 1.793280 5.749210 5.016853 6 7 0 5.123517 6.102797 1.592569 7 7 0 4.904816 8.157568 2.514439 8 7 0 4.748802 7.196863 3.450202 9 7 0 1.894990 7.712880 8.752999 10 7 0 -0.120242 9.175080 15.933935 11 6 0 5.127306 7.450667 1.422639 12 6 0 4.877234 5.981672 2.881364 13 6 0 4.435289 7.538672 4.812258 14 6 0 2.942117 7.316136 5.145048 15 6 0 2.031346 8.100121 4.136884 16 6 0 1.214604 7.398302 3.245243 17 6 0 0.449507 8.102248 2.327023 18 6 0 0.413391 9.500342 2.323220 19 6 0 1.258625 10.157742 3.183347 20 6 0 2.072201 9.492238 4.052195 21 6 0 2.592123 7.835282 6.479894 22 6 0 2.219599 7.112605 7.602423 23 6 0 1.741289 5.491677 9.351183 24 6 0 1.635964 6.830638 9.731971 25 6 0 1.261840 7.311126 11.071244 26 6 0 1.077485 6.430503 12.144860 27 6 0 0.721749 6.905798 13.396489 28 6 0 0.545357 8.281335 13.594106 29 6 0 0.730431 9.170813 12.527609 30 6 0 1.085682 8.685407 11.280074 31 6 0 0.178226 8.775243 14.884797 32 1 0 5.305165 7.926683 0.468055 33 1 0 4.782740 5.062425 3.441043 34 1 0 1.208767 6.315863 3.197532 35 1 0 -0.322778 10.007334 1.701602 36 1 0 2.609463 8.912070 6.611833 37 1 0 1.565892 4.610386 9.952669 38 1 0 1.217431 5.362494 12.014313 39 1 0 0.581448 6.219776 14.224721 40 1 0 0.593887 10.235468 12.683882 41 1 0 1.231386 9.364599 10.447537 42 1 0 4.695956 8.585614 4.955315 43 1 0 5.025394 6.916170 5.490393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044415 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793919 4.937794 4.250108 0.000000 5 H 2.766520 4.447738 4.573941 0.966053 0.000000 6 N 6.839412 5.609375 5.608302 4.199968 4.789700 7 N 6.513644 5.387084 3.607431 4.009778 4.663037 8 N 5.314759 5.451226 3.712495 2.862722 3.644887 9 N 2.599491 7.611133 4.763094 4.200320 4.221982 10 N 9.349518 14.562062 11.585654 11.715982 11.600898 11 C 7.264655 5.457187 4.844323 4.599710 5.189321 12 C 5.574931 5.578730 4.981179 3.041977 3.758341 13 C 4.282065 5.815503 3.000068 2.350456 3.197538 14 C 3.332841 4.913519 2.865215 1.408803 1.947182 15 C 4.526938 3.619690 2.368459 2.463276 2.521468 16 C 5.023665 2.345037 3.635333 2.784940 2.488568 17 C 6.306603 1.340956 4.102605 4.171720 3.818075 18 C 7.043359 2.370151 3.637263 5.062988 4.819828 19 C 6.683116 3.599119 2.371174 4.857605 4.804451 20 C 5.541534 4.087046 1.361266 3.763918 3.875386 21 C 2.813738 5.805952 2.887471 2.392200 2.670268 22 C 1.773148 6.638372 4.201111 2.865219 2.953941 23 C 1.694096 8.362480 6.627784 4.439381 4.342286 24 C 2.558931 8.502459 6.089805 4.897453 4.840101 25 C 3.991686 9.722553 7.087048 6.355653 6.275162 26 C 4.686115 10.801734 8.442611 7.307144 7.196181 27 C 6.063743 11.973187 9.452671 8.645466 8.526675 28 C 6.766694 12.176282 9.303000 9.133316 9.029853 29 C 6.312501 11.236278 8.095368 8.398220 8.321566 30 C 5.002896 9.982752 6.897267 7.014639 6.953408 31 C 8.191109 13.483018 10.544378 10.557654 10.447086 32 H 8.308206 5.747789 5.412494 5.616850 6.145429 33 H 5.014537 5.958679 5.580536 2.736387 3.448438 34 H 4.733126 2.553314 4.532434 2.435158 1.993158 35 H 8.021274 2.603371 4.540904 6.104241 5.796569 36 H 3.761008 6.100445 2.220366 3.374402 3.635079 37 H 2.427599 9.123018 7.695487 5.212374 5.070593 38 H 4.398887 10.842672 8.830575 7.153503 7.031757 39 H 6.753511 12.832521 10.480761 9.432423 9.299183 40 H 7.146531 11.590338 8.223506 9.028038 8.963726 41 H 4.949884 9.308812 5.951847 6.578061 6.548213 42 H 4.945006 6.221272 2.334584 3.301992 4.058879 43 H 3.936801 6.708358 3.895767 2.527644 3.468804 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017949 6.940925 6.044020 0.000000 10 N 15.575966 14.365564 13.544908 7.600331 0.000000 11 C 1.358544 1.319559 2.078146 8.015659 15.527011 12 C 1.317695 2.206788 1.347872 6.809329 14.336744 13 C 3.591906 2.425584 1.438860 4.691792 12.129402 14 C 4.341751 3.388259 2.480089 3.777723 11.368104 15 C 4.474859 3.300372 2.944822 4.634336 12.039738 16 C 4.437258 3.837736 3.545862 5.558531 12.881835 17 C 5.136496 4.459592 4.534886 6.598045 13.661027 18 C 5.853413 4.691748 5.037052 6.836097 13.625055 19 C 5.823275 4.212225 4.584687 6.115827 12.862520 20 C 5.181563 3.488516 3.577057 5.029421 12.086486 21 C 5.770217 4.601875 3.773311 2.380753 9.926272 22 C 6.750615 5.847215 4.862603 1.337732 8.896221 23 C 8.485814 7.990992 6.839179 2.305470 7.769516 24 C 8.884967 8.033611 7.020292 1.343067 6.858938 25 C 10.306206 9.338450 8.381660 2.436502 5.387972 26 C 11.306132 10.506009 9.469053 3.717193 4.829528 27 C 12.623506 11.725357 10.734547 4.856941 3.506739 28 C 13.028525 11.907108 11.033758 5.057763 2.591641 29 C 12.177315 10.895674 10.121417 4.210634 3.510944 30 C 10.808410 9.576051 8.771608 2.826109 4.832438 31 C 14.431951 13.256996 12.414967 6.455606 1.161741 32 H 2.150369 2.097922 3.120157 8.961881 16.437366 33 H 2.148338 3.233173 2.134727 6.601582 14.036578 34 H 4.236340 4.185603 3.656755 5.769382 13.120875 35 H 6.702196 5.604469 6.056177 7.739846 14.258085 36 H 6.277379 4.756737 4.185046 2.555998 9.717102 37 H 9.207348 8.891467 7.687838 3.342600 7.710708 38 H 11.154296 10.566781 9.443489 4.076711 5.629265 39 H 13.424430 12.632389 11.593610 5.821897 3.485341 40 H 12.673347 11.239188 10.571531 4.848521 3.492457 41 H 10.207767 8.825252 8.126130 2.457643 5.653616 42 H 4.201814 2.486910 2.048606 4.798904 12.003055 43 H 3.982993 3.226749 2.077900 4.591163 11.859504 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519507 0.000000 14 C 4.318504 3.263394 1.545909 0.000000 15 C 4.168199 3.763407 2.559355 1.568609 0.000000 16 C 4.316695 3.943869 3.584418 2.569107 1.398084 17 C 4.808770 4.940537 4.730800 3.843481 2.403708 18 C 5.218544 5.711257 5.120461 4.373548 2.804955 19 C 5.039348 5.533993 4.427648 3.841502 2.395858 20 C 4.518433 4.643611 3.158845 2.585827 1.395289 21 C 5.670177 4.648335 2.503248 1.474388 2.423697 22 C 6.838038 5.534476 3.588292 2.569465 3.608406 23 C 8.841073 7.206442 5.661243 4.739432 5.837554 24 C 9.034317 7.626099 5.704482 4.793913 5.750906 25 C 10.395040 9.050560 7.021215 6.159801 7.021396 26 C 11.506859 10.022570 8.140636 7.297847 8.235604 27 C 12.770234 11.344158 9.374430 8.554805 9.427712 28 C 13.031840 11.782039 9.633482 8.835307 9.574970 29 C 12.066969 10.973451 8.713007 7.926763 8.558214 30 C 10.725125 9.603352 7.373433 6.554372 7.229246 31 C 14.404082 13.189660 11.004897 10.228920 10.927374 32 H 1.081415 3.128938 4.447397 5.275513 4.920191 33 H 3.145850 1.080363 2.851798 3.372053 4.157157 34 H 4.448929 3.697202 3.809599 2.792467 2.177750 35 H 6.026424 6.681162 6.197554 5.455219 3.887153 36 H 5.950038 5.257985 2.908321 2.192970 2.668118 37 H 9.670174 7.927722 6.575114 5.685798 6.798401 38 H 11.481774 9.858413 8.182907 7.346976 8.379198 39 H 13.640865 12.131867 10.256024 9.445380 10.363511 40 H 12.454821 11.512219 9.164690 8.418473 8.926207 41 H 10.014495 9.054467 6.734640 5.936261 6.485614 42 H 3.735500 3.333863 1.088347 2.173367 2.829432 43 H 4.103985 2.775296 1.093435 2.149251 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398565 0.000000 19 C 2.760485 2.369181 1.373467 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542806 4.680642 4.979682 4.247265 2.984886 22 C 4.480698 5.651767 6.069074 5.452024 4.276505 23 C 6.418343 7.604118 8.199084 7.749022 6.647802 24 C 6.525138 7.606440 7.969416 7.355031 6.287629 25 C 7.826629 8.817435 9.057618 8.385830 7.394659 26 C 8.953135 9.978929 10.311622 9.707412 8.709473 27 C 10.175130 11.137266 11.377348 10.731806 9.789240 28 C 10.408007 11.268914 11.337383 10.602526 9.738871 29 C 9.462480 10.260248 10.214629 9.411071 8.586984 30 C 8.138290 8.994549 9.018943 8.231323 7.339375 31 C 11.766447 12.578721 12.584685 11.832266 11.020277 32 H 4.972389 5.202307 5.463286 5.359563 5.074355 33 H 4.269221 5.409110 6.327388 6.200648 5.229127 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395075 36 H 3.946017 4.866294 4.853967 3.889856 2.678990 37 H 7.272238 8.461081 9.135011 8.757357 7.674922 38 H 9.002284 10.096512 10.568139 10.048984 9.010036 39 H 11.060684 12.046424 12.346500 11.742150 10.789422 40 H 9.875359 10.575254 10.388277 9.524079 8.788846 41 H 7.465899 8.255157 8.166521 7.307413 6.451640 42 H 4.056337 5.017359 5.109307 4.174530 2.919192 43 H 4.449187 5.687920 6.162751 5.478941 4.174432 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802724 2.431944 0.000000 24 C 3.535471 2.226008 1.396034 0.000000 25 C 4.808834 3.604085 2.549289 1.471220 0.000000 26 C 6.029874 4.733226 3.021036 2.508793 1.400763 27 C 7.225063 5.988115 4.404963 3.777583 2.421313 28 C 7.416214 6.330030 5.216784 4.267321 2.796335 29 C 6.467178 5.541777 4.964630 3.756594 2.421122 30 C 5.102333 4.157474 3.788186 2.477822 1.401175 31 C 8.795046 7.743678 6.621620 5.697202 4.226234 32 H 6.596299 7.815539 9.876257 10.024196 11.364638 33 H 4.660703 5.300001 6.660664 7.252900 8.699043 34 H 3.872493 4.589079 6.231395 6.568591 7.936542 35 H 6.003876 7.047186 9.119629 8.855219 9.877790 36 H 1.084980 2.090774 4.467310 3.874961 4.925998 37 H 4.849048 3.494580 1.081306 2.232294 2.938988 38 H 6.215646 4.850980 2.717237 2.745852 2.165299 39 H 8.163027 6.880080 5.062284 4.655100 3.405641 40 H 6.945740 6.181944 5.909904 4.625210 3.405663 41 H 4.464596 3.760680 4.057280 2.663959 2.146320 42 H 2.704340 3.912707 6.134017 5.938007 7.128959 43 H 2.782928 3.517349 5.265001 5.430151 6.742865 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450572 1.429900 2.453109 3.718276 32 H 12.508382 13.754793 13.966917 12.957966 11.630970 33 H 9.558085 10.908739 11.463049 10.764095 9.393862 34 H 8.949026 10.227606 10.601506 9.768821 8.423620 35 H 11.127268 12.144173 12.048418 10.909236 9.771303 36 H 6.254561 7.322579 7.308249 6.212416 4.915868 37 H 2.890859 4.223907 5.270428 5.303376 4.312586 38 H 1.085021 2.130235 3.386305 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873209 3.397792 2.148303 1.084273 42 H 8.332311 9.479954 9.588992 8.567816 7.283310 43 H 7.752664 9.001546 9.359732 8.547077 7.223014 31 32 33 34 35 31 C 0.000000 32 H 15.324752 0.000000 33 H 12.882006 4.161197 0.000000 34 H 11.987608 5.179312 3.795219 0.000000 35 H 13.250120 6.125725 7.317383 4.267364 0.000000 36 H 8.623896 6.781136 5.440294 4.512171 5.823058 37 H 6.602843 10.720910 7.276931 6.976250 10.038637 38 H 4.578918 12.514021 9.289910 8.868180 11.414850 39 H 2.669963 14.644893 11.630908 11.045435 13.114561 40 H 2.673773 13.294851 11.390212 10.282617 11.022830 41 H 4.598452 10.874436 8.956103 7.864978 8.906173 42 H 10.910567 4.576115 3.835806 4.516864 6.147815 43 H 10.733407 5.130622 2.774002 4.492686 7.246598 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612416 2.222041 0.000000 39 H 8.325705 4.670084 2.454650 0.000000 40 H 6.533277 6.328180 4.958126 4.301177 0.000000 41 H 4.100794 4.791589 4.297887 4.957766 2.483154 42 H 2.684041 7.111490 8.504005 10.413849 8.903917 43 H 3.328358 6.098910 7.712071 9.824566 9.077570 41 42 43 41 H 0.000000 42 H 6.540227 0.000000 43 H 6.705415 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179569 0.0584191 0.0553545 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3548727469 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= -0.000005 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2159 410. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2444 2221. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 5 cycles NFock= 5 Conv=0.10D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000237 -0.000000002 0.000000008 2 9 -0.000000597 -0.000000198 0.000000279 3 9 -0.000000405 0.000000136 -0.000000066 4 8 -0.000000060 0.000000065 -0.000000051 5 1 0.000000005 -0.000000010 0.000000028 6 7 -0.000000737 0.000000356 -0.000000458 7 7 -0.000000288 0.000000258 -0.000000246 8 7 -0.000000660 0.000000284 -0.000000284 9 7 0.000000196 -0.000000100 0.000000056 10 7 0.000000861 -0.000000332 0.000000265 11 6 -0.000000572 0.000000354 -0.000000393 12 6 0.000000143 0.000000372 -0.000000255 13 6 -0.000000317 0.000000251 -0.000000285 14 6 -0.000000178 0.000000159 -0.000000061 15 6 -0.000000289 -0.000000043 0.000000056 16 6 -0.000000414 -0.000000052 0.000000059 17 6 -0.000000612 -0.000000119 0.000000185 18 6 -0.000000711 -0.000000218 0.000000136 19 6 -0.000000700 0.000000137 0.000000082 20 6 -0.000000608 -0.000000039 0.000000184 21 6 -0.000000078 -0.000000015 -0.000000048 22 6 0.000000160 0.000000000 0.000000021 23 6 0.000000563 -0.000000049 0.000000023 24 6 0.000000315 -0.000000094 0.000000011 25 6 0.000000502 -0.000000151 0.000000102 26 6 0.000000714 -0.000000179 0.000000075 27 6 0.000000809 -0.000000251 0.000000160 28 6 0.000000685 -0.000000253 0.000000181 29 6 0.000000475 -0.000000174 0.000000152 30 6 0.000000408 -0.000000175 0.000000111 31 6 0.000000764 -0.000000259 0.000000313 32 1 -0.000000778 0.000000384 -0.000000361 33 1 -0.000000132 0.000000305 -0.000000310 34 1 -0.000000302 -0.000000038 0.000000090 35 1 -0.000000841 -0.000000194 0.000000316 36 1 -0.000000167 0.000000058 -0.000000056 37 1 0.000000662 -0.000000049 0.000000008 38 1 0.000000797 -0.000000122 0.000000089 39 1 0.000000962 -0.000000234 0.000000168 40 1 0.000000382 -0.000000213 0.000000212 41 1 0.000000214 -0.000000139 0.000000130 42 1 -0.000000308 0.000000275 -0.000000286 43 1 -0.000000101 0.000000309 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000962 RMS 0.000000347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000037 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 39 DE= -9.09D-13 DEPred=-2.89D-12 R= 3.14D-01 Trust test= 3.14D-01 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00085 0.00329 0.00426 0.00492 0.00896 Eigenvalues --- 0.01225 0.01508 0.01544 0.01716 0.01796 Eigenvalues --- 0.01833 0.01891 0.01973 0.02032 0.02072 Eigenvalues --- 0.02075 0.02091 0.02138 0.02143 0.02179 Eigenvalues --- 0.02182 0.02192 0.02210 0.02216 0.02238 Eigenvalues --- 0.02300 0.02317 0.02404 0.02490 0.02510 Eigenvalues --- 0.02544 0.03458 0.04105 0.04827 0.04885 Eigenvalues --- 0.05524 0.06148 0.06413 0.07284 0.07491 Eigenvalues --- 0.07915 0.08219 0.09476 0.12690 0.12906 Eigenvalues --- 0.15573 0.15745 0.15808 0.15969 0.15988 Eigenvalues --- 0.16000 0.16001 0.16007 0.16012 0.16132 Eigenvalues --- 0.16256 0.16638 0.19203 0.20899 0.22042 Eigenvalues --- 0.22599 0.22945 0.23346 0.23558 0.23737 Eigenvalues --- 0.23894 0.24467 0.24527 0.24786 0.24906 Eigenvalues --- 0.25055 0.25169 0.25258 0.25873 0.26071 Eigenvalues --- 0.27308 0.28439 0.32101 0.33562 0.34212 Eigenvalues --- 0.34414 0.34716 0.34952 0.35234 0.35327 Eigenvalues --- 0.35369 0.35388 0.35462 0.35542 0.35705 Eigenvalues --- 0.35863 0.35956 0.36378 0.36771 0.39573 Eigenvalues --- 0.40199 0.40784 0.40987 0.41856 0.42468 Eigenvalues --- 0.43484 0.43796 0.44728 0.45523 0.45709 Eigenvalues --- 0.46262 0.46682 0.46847 0.47284 0.49012 Eigenvalues --- 0.49499 0.51309 0.51786 0.52427 0.52501 Eigenvalues --- 0.53939 0.54064 0.54552 0.55744 0.56972 Eigenvalues --- 0.60385 0.66385 1.26824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.40656383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.51897662D-04 Skip linear search -- no minimum in search direction. 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 3.35076 -0.00000 0.00000 -0.00000 -0.00000 3.35076 R2 3.20138 -0.00000 0.00000 -0.00000 -0.00000 3.20138 R3 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R4 2.57242 0.00000 0.00000 0.00000 0.00000 2.57242 R5 1.82558 -0.00000 0.00000 -0.00000 -0.00000 1.82558 R6 2.66225 0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49008 0.00000 0.00000 0.00000 0.00000 2.49008 R9 2.55144 0.00000 0.00000 -0.00000 -0.00000 2.55144 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.54711 0.00000 0.00000 0.00000 0.00000 2.54711 R12 2.71905 0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.52795 -0.00000 0.00000 0.00000 0.00000 2.52795 R14 2.53803 -0.00000 0.00000 -0.00000 -0.00000 2.53803 R15 2.19537 -0.00000 0.00000 -0.00000 -0.00000 2.19537 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04159 0.00000 0.00000 -0.00000 -0.00000 2.04159 R18 2.92134 0.00000 0.00000 0.00000 0.00000 2.92134 R19 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.96424 0.00000 0.00000 0.00000 0.00000 2.96424 R22 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R23 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R24 2.63671 0.00000 0.00000 0.00000 0.00000 2.63671 R25 2.62124 0.00000 0.00000 0.00000 0.00000 2.62124 R26 2.04753 -0.00000 0.00000 -0.00000 -0.00000 2.04753 R27 2.64291 -0.00000 0.00000 -0.00000 -0.00000 2.64291 R28 2.59548 0.00000 0.00000 0.00000 0.00000 2.59548 R29 2.05746 0.00000 0.00000 -0.00000 -0.00000 2.05746 R30 2.57703 0.00000 0.00000 0.00000 0.00000 2.57703 R31 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R32 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R33 2.63812 -0.00000 0.00000 -0.00000 -0.00000 2.63812 R34 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R35 2.78020 -0.00000 0.00000 0.00000 0.00000 2.78020 R36 2.64706 -0.00000 0.00000 -0.00000 -0.00000 2.64706 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.61782 0.00000 0.00000 0.00000 0.00000 2.61782 R39 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.64753 0.00000 0.00000 0.00000 0.00000 2.64753 R43 2.70212 0.00000 0.00000 0.00000 0.00000 2.70212 R44 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R45 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 A1 1.55421 -0.00000 0.00000 0.00000 0.00000 1.55421 A2 1.89750 -0.00000 0.00000 -0.00000 -0.00000 1.89750 A3 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A4 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A5 1.91558 -0.00000 0.00000 -0.00000 -0.00000 1.91558 A6 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A7 2.25807 0.00000 0.00000 0.00000 0.00000 2.25807 A8 1.95948 0.00000 0.00000 0.00000 0.00000 1.95948 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.15028 0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A12 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A13 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91160 A18 1.91933 -0.00000 0.00000 -0.00000 -0.00000 1.91933 A19 1.88158 -0.00000 0.00000 -0.00000 -0.00000 1.88158 A20 1.91439 0.00000 0.00000 -0.00000 -0.00000 1.91439 A21 1.83800 -0.00000 0.00000 0.00000 0.00000 1.83800 A22 1.94668 0.00000 0.00000 0.00000 0.00000 1.94668 A23 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A24 1.92891 0.00000 0.00000 -0.00000 -0.00000 1.92891 A25 1.95357 0.00000 0.00000 -0.00000 -0.00000 1.95357 A26 1.84219 -0.00000 0.00000 0.00000 0.00000 1.84219 A27 2.09231 0.00000 0.00000 0.00000 0.00000 2.09232 A28 2.11843 -0.00000 0.00000 0.00000 0.00000 2.11843 A29 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A30 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A31 2.13261 -0.00000 0.00000 0.00000 0.00000 2.13261 A32 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 A33 2.06880 -0.00000 0.00000 -0.00000 -0.00000 2.06880 A34 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A35 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A36 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 A37 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07661 A38 2.15408 -0.00000 0.00000 -0.00000 -0.00000 2.15408 A39 2.13241 -0.00000 0.00000 -0.00000 -0.00000 2.13241 A40 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06735 A41 2.11107 -0.00000 0.00000 -0.00000 -0.00000 2.11107 A42 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A43 2.23121 0.00000 0.00000 0.00000 0.00000 2.23121 A44 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 A45 2.00785 0.00000 0.00000 0.00000 0.00000 2.00785 A46 1.96540 -0.00000 0.00000 -0.00000 -0.00000 1.96540 A47 2.18979 -0.00000 0.00000 0.00000 0.00000 2.18980 A48 2.12684 0.00000 0.00000 0.00000 0.00000 2.12684 A49 1.94506 0.00000 0.00000 0.00000 0.00000 1.94506 A50 2.10141 -0.00000 0.00000 0.00000 0.00000 2.10141 A51 2.23666 -0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 2.00057 -0.00000 0.00000 -0.00000 -0.00000 2.00057 A53 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A54 2.19042 -0.00000 0.00000 -0.00000 -0.00000 2.19042 A55 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A56 2.08055 -0.00000 0.00000 0.00000 0.00000 2.08055 A57 2.07811 0.00000 0.00000 -0.00000 -0.00000 2.07811 A58 2.10668 0.00000 0.00000 0.00000 0.00000 2.10668 A59 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A60 2.07094 -0.00000 0.00000 0.00000 0.00000 2.07094 A61 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09060 A62 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A63 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A64 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A65 2.09307 0.00000 0.00000 0.00000 0.00000 2.09307 A66 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A67 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A68 2.09077 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10627 0.00000 0.00000 0.00000 0.00000 2.10627 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A73 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D2 3.08639 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D4 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D5 -2.88582 -0.00000 0.00000 0.00000 0.00000 -2.88582 D6 -0.79290 0.00000 0.00000 0.00000 0.00000 -0.79290 D7 1.26886 -0.00000 0.00000 0.00000 0.00000 1.26886 D8 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D9 3.13751 -0.00000 0.00000 -0.00000 -0.00000 3.13751 D10 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00589 D11 3.13453 -0.00000 0.00000 -0.00000 -0.00000 3.13453 D12 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00482 D13 -3.10350 0.00000 0.00000 0.00000 0.00000 -3.10350 D14 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13355 -0.00000 0.00000 -0.00000 -0.00000 -3.13355 D16 0.00713 -0.00000 0.00000 -0.00001 -0.00001 0.00713 D17 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D18 3.10104 -0.00000 0.00000 -0.00000 -0.00000 3.10104 D19 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D20 1.78462 0.00000 0.00000 0.00000 0.00000 1.78462 D21 -0.32919 0.00000 0.00000 0.00000 0.00000 -0.32919 D22 -2.40821 0.00000 0.00000 0.00000 0.00000 -2.40820 D23 -1.30471 -0.00000 0.00000 0.00000 0.00000 -1.30471 D24 2.86466 -0.00000 0.00000 -0.00000 -0.00000 2.86466 D25 0.78565 -0.00000 0.00000 0.00000 0.00000 0.78565 D26 0.01000 0.00000 0.00000 0.00000 0.00000 0.01000 D27 -3.08264 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01228 0.00000 0.00000 0.00000 0.00000 -0.01228 D29 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D30 1.14398 -0.00000 0.00000 -0.00000 -0.00000 1.14398 D31 -0.96065 -0.00000 0.00000 -0.00000 -0.00000 -0.96065 D32 -3.00859 -0.00000 0.00000 -0.00000 -0.00000 -3.00860 D33 -3.05028 0.00000 0.00000 -0.00000 -0.00000 -3.05028 D34 1.12827 -0.00000 0.00000 -0.00000 -0.00000 1.12827 D35 -0.91967 -0.00000 0.00000 -0.00000 -0.00000 -0.91968 D36 -0.96376 0.00000 0.00000 -0.00000 -0.00000 -0.96376 D37 -3.06839 -0.00000 0.00000 -0.00000 -0.00000 -3.06840 D38 1.16685 -0.00000 0.00000 -0.00000 -0.00000 1.16685 D39 -0.05642 -0.00000 0.00000 -0.00000 -0.00000 -0.05642 D40 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D41 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 D42 -1.09328 -0.00000 0.00000 -0.00000 -0.00000 -1.09328 D43 -2.18576 0.00000 0.00000 -0.00000 -0.00000 -2.18576 D44 1.02213 0.00000 0.00000 -0.00000 -0.00000 1.02213 D45 0.09827 -0.00000 0.00000 0.00000 0.00000 0.09827 D46 -3.02620 -0.00000 0.00000 0.00000 0.00000 -3.02620 D47 -1.96280 0.00000 0.00000 0.00000 0.00000 -1.96280 D48 1.19590 0.00000 0.00000 0.00000 0.00000 1.19590 D49 2.22107 -0.00000 0.00000 0.00000 0.00000 2.22107 D50 -0.90340 -0.00000 0.00000 0.00000 0.00000 -0.90340 D51 -3.10213 0.00000 0.00000 0.00000 0.00000 -3.10213 D52 -0.03734 0.00000 0.00000 -0.00000 -0.00000 -0.03734 D53 -0.02502 0.00000 0.00000 0.00000 0.00000 -0.02502 D54 3.03976 0.00000 0.00000 0.00000 0.00000 3.03977 D55 0.06413 0.00000 0.00000 0.00000 0.00000 0.06413 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01197 0.00000 0.00000 0.00000 0.00000 -3.01197 D58 0.08241 -0.00000 0.00000 -0.00000 -0.00000 0.08240 D59 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D60 -0.06776 0.00000 0.00000 0.00000 0.00000 -0.06776 D61 0.07526 -0.00000 0.00000 0.00000 0.00000 0.07526 D62 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D63 -3.10994 -0.00000 0.00000 -0.00000 -0.00000 -3.10994 D64 0.10789 0.00000 0.00000 -0.00000 -0.00000 0.10789 D65 0.10167 -0.00000 0.00000 -0.00000 -0.00000 0.10167 D66 -2.96368 -0.00000 0.00000 -0.00000 -0.00000 -2.96368 D67 -0.04347 0.00000 0.00000 0.00000 0.00000 -0.04347 D68 3.01821 -0.00000 0.00000 -0.00000 -0.00000 3.01821 D69 3.04514 -0.00000 0.00000 -0.00000 -0.00000 3.04514 D70 -0.04804 0.00000 0.00000 0.00000 0.00000 -0.04804 D71 0.08354 -0.00000 0.00000 -0.00000 -0.00000 0.08354 D72 -3.11354 0.00000 0.00000 0.00000 0.00000 -3.11354 D73 -3.07486 -0.00000 0.00000 -0.00000 -0.00000 -3.07487 D74 0.01124 0.00000 0.00000 -0.00000 -0.00000 0.01124 D75 0.00900 -0.00000 0.00000 -0.00000 -0.00000 0.00900 D76 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D77 -3.12208 -0.00000 0.00000 -0.00000 -0.00000 -3.12208 D78 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D79 -3.05999 0.00000 0.00000 0.00000 0.00000 -3.05999 D80 0.08097 0.00000 0.00000 0.00000 0.00000 0.08097 D81 0.09444 -0.00000 0.00000 0.00000 0.00000 0.09444 D82 -3.04779 -0.00000 0.00000 0.00000 0.00000 -3.04778 D83 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13859 D84 0.01062 0.00000 0.00000 0.00000 0.00000 0.01062 D85 0.00363 -0.00000 0.00000 0.00000 0.00000 0.00363 D86 -3.13034 0.00000 0.00000 0.00000 0.00000 -3.13034 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D89 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D90 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D91 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D92 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D93 3.13277 0.00000 0.00000 -0.00000 -0.00000 3.13277 D94 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D95 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D96 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D97 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13763 D98 -0.00263 0.00000 0.00000 -0.00000 -0.00000 -0.00263 D99 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D100 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D101 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D102 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D103 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D104 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D105 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D106 0.00062 -0.00000 0.00000 -0.00000 -0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.111747D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190763 5.343901 7.724500 2 9 0 -0.329448 7.413396 1.480340 3 9 0 2.979692 10.161964 4.814412 4 8 0 2.742711 5.924901 5.047978 5 1 0 1.793278 5.749213 5.016851 6 7 0 5.123517 6.102789 1.592573 7 7 0 4.904820 8.157562 2.514438 8 7 0 4.748803 7.196860 3.450204 9 7 0 1.894988 7.712880 8.752999 10 7 0 -0.120240 9.175077 15.933937 11 6 0 5.127308 7.450658 1.422640 12 6 0 4.877237 5.981668 2.881369 13 6 0 4.435288 7.538674 4.812257 14 6 0 2.942116 7.316139 5.145048 15 6 0 2.031344 8.100124 4.136883 16 6 0 1.214604 7.398305 3.245241 17 6 0 0.449508 8.102252 2.327020 18 6 0 0.413392 9.500346 2.323218 19 6 0 1.258624 10.157745 3.183347 20 6 0 2.072198 9.492241 4.052196 21 6 0 2.592121 7.835283 6.479893 22 6 0 2.219598 7.112607 7.602422 23 6 0 1.741289 5.491677 9.351183 24 6 0 1.635964 6.830639 9.731971 25 6 0 1.261840 7.311125 11.071244 26 6 0 1.077491 6.430502 12.144861 27 6 0 0.721756 6.905797 13.396491 28 6 0 0.545357 8.281333 13.594107 29 6 0 0.730426 9.170811 12.527608 30 6 0 1.085677 8.685406 11.280073 31 6 0 0.178227 8.775241 14.884799 32 1 0 5.305168 7.926671 0.468054 33 1 0 4.782741 5.062423 3.441051 34 1 0 1.208767 6.315866 3.197529 35 1 0 -0.322777 10.007338 1.701600 36 1 0 2.609462 8.912072 6.611832 37 1 0 1.565893 4.610387 9.952668 38 1 0 1.217441 5.362494 12.014314 39 1 0 0.581459 6.219775 14.224723 40 1 0 0.593878 10.235466 12.683881 41 1 0 1.231376 9.364599 10.447536 42 1 0 4.695954 8.585616 4.955312 43 1 0 5.025393 6.916175 5.490395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044417 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793918 4.937795 4.250108 0.000000 5 H 2.766521 4.447739 4.573941 0.966053 0.000000 6 N 6.839407 5.609376 5.608309 4.199964 4.789696 7 N 6.513644 5.387087 3.607441 4.009778 4.663037 8 N 5.314757 5.451227 3.712500 2.862720 3.644886 9 N 2.599491 7.611135 4.763094 4.200319 4.221982 10 N 9.349518 14.562066 11.585654 11.715982 11.600899 11 C 7.264652 5.457188 4.844332 4.599708 5.189318 12 C 5.574927 5.578735 4.981185 3.041975 3.758340 13 C 4.282065 5.815503 3.000069 2.350456 3.197538 14 C 3.332841 4.913519 2.865215 1.408803 1.947182 15 C 4.526939 3.619690 2.368459 2.463276 2.521468 16 C 5.023667 2.345037 3.635333 2.784940 2.488568 17 C 6.306604 1.340956 4.102605 4.171720 3.818075 18 C 7.043361 2.370151 3.637263 5.062988 4.819828 19 C 6.683117 3.599119 2.371174 4.857606 4.804451 20 C 5.541534 4.087046 1.361266 3.763919 3.875386 21 C 2.813738 5.805953 2.887470 2.392199 2.670268 22 C 1.773148 6.638374 4.201111 2.865219 2.953942 23 C 1.694096 8.362483 6.627784 4.439381 4.342287 24 C 2.558931 8.502462 6.089805 4.897452 4.840102 25 C 3.991686 9.722556 7.087048 6.355653 6.275163 26 C 4.686114 10.801739 8.442610 7.307143 7.196182 27 C 6.063742 11.973192 9.452671 8.645466 8.526676 28 C 6.766694 12.176286 9.303000 9.133315 9.029854 29 C 6.312501 11.236280 8.095368 8.398220 8.321566 30 C 5.002896 9.982753 6.897267 7.014639 6.953408 31 C 8.191109 13.483022 10.544378 10.557654 10.447087 32 H 8.308203 5.747788 5.412504 5.616847 6.145425 33 H 5.014531 5.958685 5.580540 2.736386 3.448437 34 H 4.733128 2.553314 4.532434 2.435159 1.993159 35 H 8.021275 2.603371 4.540904 6.104241 5.796569 36 H 3.761008 6.100446 2.220366 3.374401 3.635079 37 H 2.427599 9.123022 7.695487 5.212373 5.070594 38 H 4.398887 10.842679 8.830574 7.153502 7.031759 39 H 6.753510 12.832528 10.480760 9.432423 9.299185 40 H 7.146531 11.590339 8.223506 9.028038 8.963726 41 H 4.949884 9.308812 5.951848 6.578060 6.548213 42 H 4.945008 6.221269 2.334584 3.301992 4.058879 43 H 3.936800 6.708359 3.895766 2.527645 3.468805 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017948 6.940928 6.044020 0.000000 10 N 15.575964 14.365568 13.544908 7.600331 0.000000 11 C 1.358544 1.319559 2.078147 8.015661 15.527013 12 C 1.317695 2.206788 1.347872 6.809327 14.336741 13 C 3.591906 2.425584 1.438860 4.691792 12.129402 14 C 4.341751 3.388261 2.480089 3.777723 11.368105 15 C 4.474861 3.300378 2.944825 4.634337 12.039739 16 C 4.437259 3.837739 3.545864 5.558532 12.881838 17 C 5.136499 4.459596 4.534889 6.598047 13.661030 18 C 5.853419 4.691755 5.037056 6.836098 13.625059 19 C 5.823283 4.212235 4.584692 6.115828 12.862521 20 C 5.181570 3.488526 3.577063 5.029421 12.086486 21 C 5.770216 4.601878 3.773312 2.380753 9.926273 22 C 6.750612 5.847217 4.862602 1.337732 8.896222 23 C 8.485808 7.990992 6.839177 2.305470 7.769516 24 C 8.884964 8.033613 7.020291 1.343067 6.858938 25 C 10.306203 9.338452 8.381660 2.436502 5.387973 26 C 11.306127 10.506010 9.469050 3.717193 4.829528 27 C 12.623501 11.725358 10.734545 4.856941 3.506740 28 C 13.028523 11.907112 11.033758 5.057763 2.591641 29 C 12.177315 10.895680 10.121419 4.210635 3.510944 30 C 10.808409 9.576056 8.771609 2.826110 4.832438 31 C 14.431949 13.257000 12.414967 6.455606 1.161741 32 H 2.150369 2.097922 3.120158 8.961883 16.437369 33 H 2.148338 3.233172 2.134727 6.601578 14.036572 34 H 4.236337 4.185602 3.656754 5.769384 13.120878 35 H 6.702202 5.604476 6.056181 7.739848 14.258089 36 H 6.277380 4.756743 4.185048 2.555998 9.717102 37 H 9.207342 8.891466 7.687835 3.342600 7.710708 38 H 11.154288 10.566780 9.443485 4.076710 5.629265 39 H 13.424424 12.632389 11.593606 5.821897 3.485341 40 H 12.673348 11.239194 10.571534 4.848522 3.492457 41 H 10.207768 8.825258 8.126133 2.457643 5.653617 42 H 4.201815 2.486910 2.048606 4.798907 12.003058 43 H 3.982994 3.226748 2.077900 4.591160 11.859500 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519507 0.000000 14 C 4.318504 3.263394 1.545909 0.000000 15 C 4.168202 3.763412 2.559355 1.568609 0.000000 16 C 4.316696 3.943873 3.584417 2.569108 1.398084 17 C 4.808773 4.940543 4.730800 3.843481 2.403709 18 C 5.218550 5.711264 5.120461 4.373549 2.804955 19 C 5.039358 5.534001 4.427649 3.841503 2.395858 20 C 4.518442 4.643619 3.158846 2.585827 1.395289 21 C 5.670178 4.648335 2.503248 1.474388 2.423697 22 C 6.838038 5.534474 3.588292 2.569465 3.608406 23 C 8.841070 7.206438 5.661243 4.739432 5.837555 24 C 9.034317 7.626096 5.704481 4.793913 5.750906 25 C 10.395040 9.050557 7.021215 6.159801 7.021397 26 C 11.506857 10.022565 8.140634 7.297847 8.235605 27 C 12.770234 11.344153 9.374429 8.554805 9.427713 28 C 13.031842 11.782036 9.633482 8.835307 9.574971 29 C 12.066972 10.973450 8.713008 7.926764 8.558214 30 C 10.725128 9.603351 7.373434 6.554372 7.229247 31 C 14.404084 13.189657 11.004897 10.228920 10.927375 32 H 1.081415 3.128938 4.447397 5.275513 4.920194 33 H 3.145850 1.080363 2.851798 3.372053 4.157161 34 H 4.448926 3.697204 3.809599 2.792467 2.177750 35 H 6.026430 6.681169 6.197554 5.455219 3.887153 36 H 5.950042 5.257986 2.908321 2.192970 2.668118 37 H 9.670171 7.927716 6.575114 5.685798 6.798402 38 H 11.481771 9.858406 8.182904 7.346976 8.379199 39 H 13.640863 12.131861 10.256022 9.445380 10.363512 40 H 12.454826 11.512219 9.164692 8.418474 8.926207 41 H 10.014500 9.054468 6.734643 5.936262 6.485614 42 H 3.735501 3.333863 1.088347 2.173367 2.829430 43 H 4.103985 2.775296 1.093435 2.149251 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398565 0.000000 19 C 2.760486 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542807 4.680643 4.979683 4.247266 2.984886 22 C 4.480700 5.651768 6.069076 5.452025 4.276505 23 C 6.418345 7.604121 8.199087 7.749023 6.647802 24 C 6.525140 7.606442 7.969418 7.355032 6.287628 25 C 7.826631 8.817438 9.057621 8.385832 7.394658 26 C 8.953139 9.978933 10.311626 9.707414 8.709473 27 C 10.175133 11.137271 11.377352 10.731808 9.789240 28 C 10.408009 11.268917 11.337387 10.602528 9.738870 29 C 9.462482 10.260250 10.214631 9.411071 8.586983 30 C 8.138292 8.994550 9.018944 8.231323 7.339374 31 C 11.766450 12.578724 12.584689 11.832268 11.020277 32 H 4.972389 5.202309 5.463292 5.359573 5.074365 33 H 4.269225 5.409116 6.327394 6.200655 5.229133 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395076 36 H 3.946018 4.866295 4.853968 3.889856 2.678990 37 H 7.272240 8.461084 9.135013 8.757358 7.674921 38 H 9.002288 10.096517 10.568144 10.048986 9.010036 39 H 11.060689 12.046429 12.346506 11.742152 10.789422 40 H 9.875359 10.575255 10.388278 9.524079 8.788845 41 H 7.465899 8.255157 8.166521 7.307412 6.451639 42 H 4.056334 5.017356 5.109304 4.174529 2.919192 43 H 4.449188 5.687921 6.162751 5.478941 4.174433 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802724 2.431944 0.000000 24 C 3.535471 2.226008 1.396034 0.000000 25 C 4.808834 3.604085 2.549288 1.471220 0.000000 26 C 6.029874 4.733226 3.021036 2.508793 1.400763 27 C 7.225063 5.988115 4.404963 3.777583 2.421313 28 C 7.416214 6.330030 5.216784 4.267321 2.796335 29 C 6.467179 5.541777 4.964630 3.756594 2.421122 30 C 5.102334 4.157474 3.788186 2.477822 1.401175 31 C 8.795046 7.743678 6.621620 5.697202 4.226234 32 H 6.596301 7.815540 9.876255 10.024196 11.364640 33 H 4.660701 5.299997 6.660657 7.252894 8.699037 34 H 3.872495 4.589081 6.231398 6.568593 7.936545 35 H 6.003877 7.047188 9.119632 8.855221 9.877793 36 H 1.084980 2.090774 4.467310 3.874961 4.925998 37 H 4.849048 3.494580 1.081306 2.232294 2.938987 38 H 6.215645 4.850980 2.717237 2.745852 2.165299 39 H 8.163027 6.880080 5.062284 4.655100 3.405642 40 H 6.945741 6.181945 5.909904 4.625210 3.405663 41 H 4.464596 3.760681 4.057280 2.663959 2.146320 42 H 2.704342 3.912709 6.134019 5.938010 7.128961 43 H 2.782926 3.517347 5.264999 5.430148 6.742862 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450572 1.429900 2.453109 3.718277 32 H 12.508382 13.754793 13.966920 12.957971 11.630974 33 H 9.558077 10.908731 11.463043 10.764090 9.393858 34 H 8.949030 10.227611 10.601510 9.768823 8.423621 35 H 11.127274 12.144179 12.048422 10.909238 9.771305 36 H 6.254561 7.322579 7.308250 6.212417 4.915869 37 H 2.890859 4.223906 5.270428 5.303375 4.312585 38 H 1.085021 2.130235 3.386305 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873209 3.397792 2.148303 1.084273 42 H 8.332312 9.479955 9.588995 8.567820 7.283315 43 H 7.752659 9.001541 9.359728 8.547075 7.223013 31 32 33 34 35 31 C 0.000000 32 H 15.324755 0.000000 33 H 12.882000 4.161197 0.000000 34 H 11.987611 5.179307 3.795222 0.000000 35 H 13.250125 6.125731 7.317390 4.267364 0.000000 36 H 8.623897 6.781140 5.440294 4.512172 5.823059 37 H 6.602843 10.720906 7.276923 6.976253 10.038640 38 H 4.578918 12.514018 9.289901 8.868185 11.414856 39 H 2.669963 14.644892 11.630899 11.045441 13.114568 40 H 2.673773 13.294857 11.390209 10.282618 11.022831 41 H 4.598453 10.874442 8.956101 7.864978 8.906172 42 H 10.910570 4.576116 3.835806 4.516862 6.147813 43 H 10.733404 5.130623 2.774002 4.492687 7.246598 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612415 2.222041 0.000000 39 H 8.325704 4.670084 2.454651 0.000000 40 H 6.533278 6.328179 4.958126 4.301177 0.000000 41 H 4.100795 4.791589 4.297887 4.957766 2.483154 42 H 2.684043 7.111491 8.504004 10.413849 8.903922 43 H 3.328355 6.098908 7.712065 9.824561 9.077569 41 42 43 41 H 0.000000 42 H 6.540233 0.000000 43 H 6.705415 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179566 0.0584191 0.0553545 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3545656743 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2876 2729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2501 1723. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000383 -0.000000043 -0.000000012 2 9 -0.000000577 -0.000000181 0.000000285 3 9 -0.000000556 0.000000084 -0.000000031 4 8 -0.000000075 0.000000022 -0.000000125 5 1 -0.000000008 -0.000000011 0.000000027 6 7 -0.000000208 0.000000322 -0.000000244 7 7 -0.000000805 0.000000394 -0.000000387 8 7 -0.000000087 0.000000285 -0.000000303 9 7 0.000000198 -0.000000053 -0.000000008 10 7 0.000000860 -0.000000325 0.000000282 11 6 -0.000000622 0.000000416 -0.000000260 12 6 -0.000000666 0.000000260 -0.000000403 13 6 -0.000000177 0.000000223 -0.000000233 14 6 -0.000000123 0.000000161 -0.000000147 15 6 -0.000000389 -0.000000038 0.000000093 16 6 -0.000000402 -0.000000036 0.000000100 17 6 -0.000000550 -0.000000179 0.000000184 18 6 -0.000000734 -0.000000071 0.000000286 19 6 -0.000000654 -0.000000082 0.000000176 20 6 -0.000000421 0.000000057 -0.000000142 21 6 -0.000000095 0.000000075 -0.000000079 22 6 0.000000070 0.000000046 0.000000043 23 6 0.000000419 -0.000000036 -0.000000015 24 6 0.000000476 -0.000000089 0.000000097 25 6 0.000000493 -0.000000131 0.000000089 26 6 0.000000722 -0.000000156 0.000000067 27 6 0.000000796 -0.000000254 0.000000155 28 6 0.000000696 -0.000000245 0.000000164 29 6 0.000000488 -0.000000171 0.000000143 30 6 0.000000375 -0.000000192 0.000000121 31 6 0.000000764 -0.000000268 0.000000287 32 1 -0.000000747 0.000000389 -0.000000345 33 1 -0.000000149 0.000000297 -0.000000318 34 1 -0.000000287 -0.000000071 0.000000117 35 1 -0.000000833 -0.000000191 0.000000302 36 1 -0.000000165 0.000000055 -0.000000023 37 1 0.000000632 -0.000000105 0.000000034 38 1 0.000000796 -0.000000153 0.000000090 39 1 0.000000960 -0.000000241 0.000000174 40 1 0.000000387 -0.000000216 0.000000214 41 1 0.000000226 -0.000000128 0.000000133 42 1 -0.000000322 0.000000279 -0.000000268 43 1 -0.000000091 0.000000301 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000960 RMS 0.000000345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000033 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 40 DE= -5.91D-12 DEPred=-3.11D-12 R= 1.90D+00 Trust test= 1.90D+00 RLast= 2.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00353 0.00460 0.00481 0.00892 Eigenvalues --- 0.01236 0.01511 0.01544 0.01693 0.01796 Eigenvalues --- 0.01834 0.01885 0.01947 0.02032 0.02053 Eigenvalues --- 0.02073 0.02075 0.02138 0.02143 0.02178 Eigenvalues --- 0.02179 0.02187 0.02209 0.02216 0.02228 Eigenvalues --- 0.02300 0.02314 0.02420 0.02489 0.02510 Eigenvalues --- 0.02544 0.03379 0.04224 0.04831 0.04890 Eigenvalues --- 0.05518 0.06169 0.06415 0.07241 0.07449 Eigenvalues --- 0.07931 0.08216 0.09471 0.12660 0.12879 Eigenvalues --- 0.15574 0.15689 0.15773 0.15967 0.15984 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16127 Eigenvalues --- 0.16254 0.16536 0.19216 0.20928 0.22040 Eigenvalues --- 0.22651 0.22940 0.23317 0.23502 0.23679 Eigenvalues --- 0.23881 0.24417 0.24528 0.24726 0.24910 Eigenvalues --- 0.25058 0.25172 0.25246 0.25870 0.26037 Eigenvalues --- 0.27240 0.28484 0.32105 0.33575 0.34223 Eigenvalues --- 0.34396 0.34714 0.34953 0.35236 0.35330 Eigenvalues --- 0.35367 0.35386 0.35463 0.35540 0.35698 Eigenvalues --- 0.35861 0.35958 0.36329 0.36787 0.39522 Eigenvalues --- 0.40235 0.40743 0.40960 0.41852 0.42467 Eigenvalues --- 0.43388 0.43810 0.44689 0.45484 0.45651 Eigenvalues --- 0.46299 0.46668 0.46819 0.47239 0.49011 Eigenvalues --- 0.49444 0.51351 0.51736 0.52426 0.52447 Eigenvalues --- 0.53535 0.54116 0.54591 0.55759 0.56956 Eigenvalues --- 0.60332 0.66425 1.26812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.07571777D-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= 7.96726759D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 0.00000 0.00000 0.00000 0.00000 3.35076 R2 3.20138 -0.00000 0.00000 -0.00000 -0.00000 3.20138 R3 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R4 2.57242 -0.00000 0.00000 -0.00000 -0.00000 2.57242 R5 1.82558 -0.00000 0.00000 0.00000 0.00000 1.82558 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49008 -0.00000 0.00000 -0.00000 -0.00000 2.49008 R9 2.55144 0.00000 0.00000 0.00000 0.00000 2.55144 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.54711 -0.00000 0.00000 -0.00000 -0.00000 2.54711 R12 2.71905 -0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.52795 -0.00000 0.00000 -0.00000 -0.00000 2.52795 R14 2.53803 -0.00000 0.00000 0.00000 0.00000 2.53803 R15 2.19537 0.00000 0.00000 -0.00000 -0.00000 2.19537 R16 2.04358 -0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R18 2.92134 -0.00000 0.00000 -0.00000 -0.00000 2.92134 R19 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.96424 -0.00000 0.00000 -0.00000 -0.00000 2.96424 R22 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R23 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R24 2.63671 -0.00000 0.00000 0.00000 0.00000 2.63671 R25 2.62124 -0.00000 0.00000 -0.00000 -0.00000 2.62124 R26 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R27 2.64291 0.00000 0.00000 0.00000 0.00000 2.64291 R28 2.59548 -0.00000 0.00000 -0.00000 -0.00000 2.59548 R29 2.05746 0.00000 0.00000 0.00000 0.00000 2.05746 R30 2.57703 -0.00000 0.00000 -0.00000 -0.00000 2.57703 R31 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R32 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R33 2.63812 -0.00000 0.00000 -0.00000 -0.00000 2.63812 R34 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R35 2.78020 -0.00000 0.00000 -0.00000 -0.00000 2.78020 R36 2.64706 -0.00000 0.00000 -0.00000 -0.00000 2.64706 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.61782 0.00000 0.00000 0.00000 0.00000 2.61782 R39 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.64753 0.00000 0.00000 0.00000 0.00000 2.64753 R43 2.70212 0.00000 0.00000 0.00000 0.00000 2.70212 R44 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R45 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R46 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 A1 1.55421 -0.00000 0.00000 -0.00000 -0.00000 1.55421 A2 1.89750 -0.00000 0.00000 -0.00000 -0.00000 1.89750 A3 1.78653 0.00000 0.00000 0.00000 0.00000 1.78653 A4 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A5 1.91558 0.00000 0.00000 0.00000 0.00000 1.91558 A6 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A7 2.25807 -0.00000 0.00000 -0.00000 -0.00000 2.25807 A8 1.95948 -0.00000 0.00000 0.00000 0.00000 1.95948 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.15028 -0.00000 0.00000 -0.00000 -0.00000 2.15028 A11 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A12 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A13 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87629 0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.91160 0.00000 0.00000 0.00000 0.00000 1.91161 A18 1.91933 0.00000 0.00000 0.00000 0.00000 1.91933 A19 1.88158 0.00000 0.00000 0.00000 0.00000 1.88158 A20 1.91439 -0.00000 0.00000 0.00000 0.00000 1.91439 A21 1.83800 0.00000 0.00000 -0.00000 -0.00000 1.83800 A22 1.94668 -0.00000 0.00000 -0.00000 -0.00000 1.94668 A23 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A24 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A25 1.95357 -0.00000 0.00000 0.00000 0.00000 1.95357 A26 1.84219 -0.00000 0.00000 -0.00000 -0.00000 1.84219 A27 2.09232 -0.00000 0.00000 0.00000 0.00000 2.09232 A28 2.11843 -0.00000 0.00000 -0.00000 -0.00000 2.11843 A29 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A30 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A31 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A32 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 A33 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 A34 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A35 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A36 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 A37 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07661 A38 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A39 2.13241 -0.00000 0.00000 -0.00000 -0.00000 2.13241 A40 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06735 A41 2.11107 0.00000 0.00000 0.00000 0.00000 2.11107 A42 2.10378 0.00000 0.00000 -0.00000 -0.00000 2.10378 A43 2.23121 -0.00000 0.00000 0.00000 0.00000 2.23121 A44 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 A45 2.00785 -0.00000 0.00000 -0.00000 -0.00000 2.00785 A46 1.96540 0.00000 0.00000 0.00000 0.00000 1.96540 A47 2.18980 -0.00000 0.00000 -0.00000 -0.00000 2.18979 A48 2.12684 0.00000 0.00000 0.00000 0.00000 2.12684 A49 1.94506 0.00000 0.00000 0.00000 0.00000 1.94506 A50 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A51 2.23666 0.00000 0.00000 0.00000 0.00000 2.23666 A52 2.00057 0.00000 0.00000 -0.00000 -0.00000 2.00056 A53 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A54 2.19042 0.00000 0.00000 0.00000 0.00000 2.19042 A55 2.12452 -0.00000 0.00000 0.00000 0.00000 2.12452 A56 2.08055 -0.00000 0.00000 -0.00000 -0.00000 2.08055 A57 2.07811 0.00000 0.00000 -0.00000 -0.00000 2.07811 A58 2.10668 0.00000 0.00000 0.00000 0.00000 2.10668 A59 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A60 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 A61 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09060 A62 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A63 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A64 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A65 2.09307 0.00000 0.00000 0.00000 0.00000 2.09307 A66 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A67 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A68 2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10627 0.00000 0.00000 0.00000 0.00000 2.10627 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A73 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08639 D3 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D4 3.12942 -0.00000 0.00000 0.00000 0.00000 3.12943 D5 -2.88582 0.00000 0.00000 -0.00000 -0.00000 -2.88582 D6 -0.79290 -0.00000 0.00000 -0.00000 -0.00000 -0.79290 D7 1.26886 -0.00000 0.00000 -0.00000 -0.00000 1.26885 D8 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D9 3.13751 0.00000 0.00000 0.00000 0.00000 3.13751 D10 -0.00589 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D11 3.13453 0.00000 0.00000 0.00000 0.00000 3.13453 D12 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D13 -3.10350 -0.00000 0.00000 -0.00000 -0.00000 -3.10350 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00115 D15 -3.13355 0.00000 0.00000 0.00000 0.00000 -3.13355 D16 0.00713 0.00000 0.00000 0.00001 0.00001 0.00713 D17 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D18 3.10104 0.00000 0.00000 0.00000 0.00000 3.10104 D19 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D20 1.78462 -0.00000 0.00000 -0.00000 -0.00000 1.78462 D21 -0.32919 -0.00000 0.00000 -0.00000 -0.00000 -0.32919 D22 -2.40820 -0.00000 0.00000 -0.00000 -0.00000 -2.40821 D23 -1.30471 0.00000 0.00000 -0.00000 -0.00000 -1.30472 D24 2.86466 0.00000 0.00000 -0.00000 -0.00000 2.86466 D25 0.78565 0.00000 0.00000 -0.00000 -0.00000 0.78565 D26 0.01000 -0.00000 0.00000 -0.00000 -0.00000 0.01000 D27 -3.08264 -0.00000 0.00000 -0.00000 -0.00000 -3.08264 D28 -0.01228 -0.00000 0.00000 -0.00000 -0.00000 -0.01228 D29 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D30 1.14398 0.00000 0.00000 0.00000 0.00000 1.14398 D31 -0.96065 0.00000 0.00000 0.00000 0.00000 -0.96065 D32 -3.00860 0.00000 0.00000 0.00000 0.00000 -3.00859 D33 -3.05028 -0.00000 0.00000 0.00000 0.00000 -3.05028 D34 1.12827 0.00000 0.00000 0.00000 0.00000 1.12827 D35 -0.91968 0.00000 0.00000 0.00000 0.00000 -0.91967 D36 -0.96376 -0.00000 0.00000 0.00000 0.00000 -0.96376 D37 -3.06840 0.00000 0.00000 0.00000 0.00000 -3.06839 D38 1.16685 0.00000 0.00000 0.00000 0.00000 1.16685 D39 -0.05642 0.00000 0.00000 0.00000 0.00000 -0.05642 D40 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D41 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 D42 -1.09328 0.00000 0.00000 0.00000 0.00000 -1.09328 D43 -2.18576 -0.00000 0.00000 0.00000 0.00000 -2.18576 D44 1.02213 0.00000 0.00000 0.00000 0.00000 1.02213 D45 0.09827 0.00000 0.00000 -0.00000 -0.00000 0.09827 D46 -3.02620 0.00000 0.00000 -0.00000 -0.00000 -3.02620 D47 -1.96280 -0.00000 0.00000 -0.00000 -0.00000 -1.96280 D48 1.19590 -0.00000 0.00000 -0.00000 -0.00000 1.19590 D49 2.22107 -0.00000 0.00000 -0.00000 -0.00000 2.22107 D50 -0.90340 -0.00000 0.00000 -0.00000 -0.00000 -0.90340 D51 -3.10213 -0.00000 0.00000 -0.00000 -0.00000 -3.10213 D52 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D53 -0.02502 -0.00000 0.00000 -0.00000 -0.00000 -0.02502 D54 3.03977 -0.00000 0.00000 -0.00000 -0.00000 3.03977 D55 0.06413 -0.00000 0.00000 -0.00000 -0.00000 0.06413 D56 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01197 -0.00000 0.00000 -0.00000 -0.00000 -3.01197 D58 0.08240 0.00000 0.00000 0.00000 0.00000 0.08241 D59 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D60 -0.06776 -0.00000 0.00000 -0.00000 -0.00000 -0.06776 D61 0.07526 -0.00000 0.00000 -0.00000 -0.00000 0.07526 D62 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13551 D63 -3.10994 0.00000 0.00000 0.00000 0.00000 -3.10994 D64 0.10789 -0.00000 0.00000 0.00000 0.00000 0.10789 D65 0.10167 0.00000 0.00000 0.00000 0.00000 0.10168 D66 -2.96368 0.00000 0.00000 0.00000 0.00000 -2.96368 D67 -0.04347 -0.00000 0.00000 -0.00000 -0.00000 -0.04347 D68 3.01821 0.00000 0.00000 0.00000 0.00000 3.01821 D69 3.04514 0.00000 0.00000 0.00000 0.00000 3.04514 D70 -0.04804 -0.00000 0.00000 -0.00000 -0.00000 -0.04804 D71 0.08354 0.00000 0.00000 -0.00000 -0.00000 0.08354 D72 -3.11354 -0.00000 0.00000 0.00000 0.00000 -3.11354 D73 -3.07487 0.00000 0.00000 -0.00000 -0.00000 -3.07487 D74 0.01124 -0.00000 0.00000 0.00000 0.00000 0.01124 D75 0.00900 0.00000 0.00000 0.00000 0.00000 0.00900 D76 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D77 -3.12208 0.00000 0.00000 -0.00000 -0.00000 -3.12208 D78 0.00727 -0.00000 0.00000 -0.00000 -0.00000 0.00727 D79 -3.05999 -0.00000 0.00000 -0.00001 -0.00001 -3.06000 D80 0.08097 -0.00000 0.00000 -0.00001 -0.00001 0.08096 D81 0.09444 0.00000 0.00000 -0.00001 -0.00001 0.09443 D82 -3.04778 0.00000 0.00000 -0.00001 -0.00001 -3.04780 D83 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D84 0.01062 -0.00000 0.00000 -0.00000 -0.00000 0.01062 D85 0.00363 0.00000 0.00000 -0.00000 -0.00000 0.00363 D86 -3.13034 -0.00000 0.00000 -0.00000 -0.00000 -3.13034 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D89 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00331 D90 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D91 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D92 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D93 3.13277 -0.00000 0.00000 0.00000 0.00000 3.13277 D94 -0.00613 0.00000 0.00000 0.00000 0.00000 -0.00613 D95 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D96 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D97 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D98 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D99 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D100 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D101 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D102 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D103 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D104 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D105 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D106 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 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=-3.117679D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190767 5.343900 7.724502 2 9 0 -0.329450 7.413388 1.480345 3 9 0 2.979692 10.161962 4.814410 4 8 0 2.742716 5.924899 5.047979 5 1 0 1.793283 5.749209 5.016854 6 7 0 5.123519 6.102799 1.592569 7 7 0 4.904814 8.157569 2.514438 8 7 0 4.748803 7.196865 3.450202 9 7 0 1.894990 7.712880 8.752999 10 7 0 -0.120242 9.175080 15.933935 11 6 0 5.127305 7.450668 1.422639 12 6 0 4.877237 5.981674 2.881365 13 6 0 4.435290 7.538674 4.812257 14 6 0 2.942118 7.316137 5.145048 15 6 0 2.031345 8.100120 4.136884 16 6 0 1.214604 7.398300 3.245244 17 6 0 0.449505 8.102245 2.327024 18 6 0 0.413387 9.500339 2.323222 19 6 0 1.258621 10.157740 3.183347 20 6 0 2.072199 9.492237 4.052195 21 6 0 2.592123 7.835282 6.479893 22 6 0 2.219601 7.112606 7.602423 23 6 0 1.741290 5.491677 9.351183 24 6 0 1.635965 6.830638 9.731971 25 6 0 1.261840 7.311126 11.071243 26 6 0 1.077475 6.430502 12.144858 27 6 0 0.721739 6.905797 13.396486 28 6 0 0.545356 8.281335 13.594105 29 6 0 0.730440 9.170814 12.527610 30 6 0 1.085692 8.685408 11.280076 31 6 0 0.178226 8.775244 14.884797 32 1 0 5.305164 7.926684 0.468053 33 1 0 4.782745 5.062427 3.441044 34 1 0 1.208767 6.315861 3.197533 35 1 0 -0.322784 10.007330 1.701605 36 1 0 2.609462 8.912070 6.611832 37 1 0 1.565895 4.610386 9.952669 38 1 0 1.217412 5.362492 12.014308 39 1 0 0.581430 6.219775 14.224716 40 1 0 0.593905 10.235470 12.683885 41 1 0 1.231403 9.364601 10.447541 42 1 0 4.695955 8.585616 4.955314 43 1 0 5.025396 6.916174 5.490392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044414 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793919 4.937795 4.250107 0.000000 5 H 2.766519 4.447739 4.573941 0.966053 0.000000 6 N 6.839412 5.609377 5.608302 4.199968 4.789700 7 N 6.513644 5.387085 3.607431 4.009778 4.663037 8 N 5.314759 5.451227 3.712495 2.862721 3.644887 9 N 2.599491 7.611132 4.763094 4.200320 4.221982 10 N 9.349519 14.562060 11.585653 11.715982 11.600898 11 C 7.264654 5.457188 4.844323 4.599710 5.189321 12 C 5.574931 5.578733 4.981179 3.041977 3.758341 13 C 4.282065 5.815504 3.000068 2.350456 3.197538 14 C 3.332841 4.913519 2.865214 1.408803 1.947182 15 C 4.526938 3.619690 2.368458 2.463276 2.521468 16 C 5.023665 2.345037 3.635333 2.784940 2.488568 17 C 6.306602 1.340956 4.102605 4.171720 3.818075 18 C 7.043358 2.370151 3.637263 5.062988 4.819828 19 C 6.683115 3.599119 2.371174 4.857605 4.804451 20 C 5.541534 4.087046 1.361266 3.763918 3.875386 21 C 2.813737 5.805951 2.887470 2.392200 2.670268 22 C 1.773148 6.638371 4.201111 2.865219 2.953941 23 C 1.694096 8.362478 6.627783 4.439381 4.342285 24 C 2.558931 8.502458 6.089805 4.897453 4.840100 25 C 3.991686 9.722551 7.087048 6.355653 6.275161 26 C 4.686114 10.801728 8.442611 7.307144 7.196178 27 C 6.063743 11.973181 9.452671 8.645466 8.526673 28 C 6.766694 12.176281 9.303000 9.133316 9.029852 29 C 6.312501 11.236280 8.095367 8.398220 8.321567 30 C 5.002896 9.982754 6.897266 7.014640 6.953409 31 C 8.191109 13.483016 10.544378 10.557654 10.447086 32 H 8.308205 5.747789 5.412495 5.616850 6.145428 33 H 5.014537 5.958682 5.580536 2.736387 3.448438 34 H 4.733125 2.553314 4.532434 2.435159 1.993158 35 H 8.021272 2.603371 4.540904 6.104241 5.796568 36 H 3.761008 6.100444 2.220366 3.374402 3.635079 37 H 2.427599 9.123016 7.695487 5.212373 5.070591 38 H 4.398887 10.842663 8.830576 7.153503 7.031753 39 H 6.753511 12.832514 10.480761 9.432423 9.299180 40 H 7.146531 11.590343 8.223505 9.028039 8.963728 41 H 4.949884 9.308818 5.951846 6.578061 6.548216 42 H 4.945007 6.221272 2.334583 3.301992 4.058879 43 H 3.936802 6.708359 3.895766 2.527644 3.468804 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017950 6.940925 6.044020 0.000000 10 N 15.575966 14.365564 13.544908 7.600331 0.000000 11 C 1.358544 1.319559 2.078146 8.015659 15.527011 12 C 1.317695 2.206789 1.347872 6.809329 14.336744 13 C 3.591906 2.425584 1.438860 4.691792 12.129403 14 C 4.341752 3.388259 2.480089 3.777723 11.368104 15 C 4.474860 3.300372 2.944822 4.634336 12.039738 16 C 4.437260 3.837736 3.545863 5.558530 12.881834 17 C 5.136498 4.459592 4.534887 6.598044 13.661025 18 C 5.853416 4.691749 5.037053 6.836095 13.625053 19 C 5.823277 4.212226 4.584688 6.115826 12.862518 20 C 5.181564 3.488516 3.577057 5.029421 12.086485 21 C 5.770217 4.601875 3.773311 2.380753 9.926272 22 C 6.750615 5.847215 4.862603 1.337731 8.896221 23 C 8.485814 7.990992 6.839180 2.305469 7.769516 24 C 8.884967 8.033611 7.020292 1.343067 6.858938 25 C 10.306206 9.338450 8.381661 2.436502 5.387973 26 C 11.306133 10.506011 9.469055 3.717194 4.829528 27 C 12.623507 11.725359 10.734549 4.856941 3.506740 28 C 13.028525 11.907108 11.033758 5.057763 2.591641 29 C 12.177314 10.895673 10.121416 4.210634 3.510944 30 C 10.808409 9.576049 8.771606 2.826109 4.832439 31 C 14.431951 13.256997 12.414968 6.455606 1.161741 32 H 2.150369 2.097922 3.120157 8.961881 16.437366 33 H 2.148339 3.233173 2.134727 6.601582 14.036578 34 H 4.236342 4.185603 3.656756 5.769381 13.120874 35 H 6.702199 5.604471 6.056179 7.739844 14.258081 36 H 6.277379 4.756738 4.185046 2.555998 9.717102 37 H 9.207348 8.891467 7.687838 3.342600 7.710709 38 H 11.154298 10.566785 9.443493 4.076711 5.629265 39 H 13.424432 12.632392 11.593613 5.821897 3.485341 40 H 12.673345 11.239185 10.571528 4.848521 3.492457 41 H 10.207764 8.825248 8.126127 2.457642 5.653617 42 H 4.201814 2.486910 2.048606 4.798905 12.003056 43 H 3.982993 3.226749 2.077900 4.591163 11.859504 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519506 0.000000 14 C 4.318504 3.263394 1.545909 0.000000 15 C 4.168199 3.763408 2.559355 1.568608 0.000000 16 C 4.316696 3.943871 3.584418 2.569107 1.398084 17 C 4.808771 4.940539 4.730800 3.843481 2.403708 18 C 5.218546 5.711259 5.120461 4.373548 2.804955 19 C 5.039350 5.533995 4.427649 3.841502 2.395858 20 C 4.518434 4.643612 3.158844 2.585827 1.395289 21 C 5.670177 4.648335 2.503248 1.474388 2.423697 22 C 6.838038 5.534477 3.588292 2.569465 3.608405 23 C 8.841072 7.206443 5.661244 4.739432 5.837553 24 C 9.034318 7.626099 5.704482 4.793913 5.750905 25 C 10.395040 9.050561 7.021215 6.159801 7.021395 26 C 11.506861 10.022572 8.140638 7.297847 8.235602 27 C 12.770236 11.344159 9.374432 8.554805 9.427710 28 C 13.031840 11.782039 9.633483 8.835307 9.574970 29 C 12.066968 10.973449 8.713005 7.926763 8.558214 30 C 10.725124 9.603350 7.373431 6.554371 7.229247 31 C 14.404083 13.189660 11.004897 10.228920 10.927373 32 H 1.081415 3.128938 4.447397 5.275512 4.920191 33 H 3.145850 1.080363 2.851798 3.372053 4.157159 34 H 4.448930 3.697204 3.809600 2.792467 2.177750 35 H 6.026426 6.681165 6.197554 5.455218 3.887153 36 H 5.950038 5.257985 2.908321 2.192970 2.668118 37 H 9.670174 7.927721 6.575115 5.685798 6.798400 38 H 11.481777 9.858416 8.182912 7.346977 8.379195 39 H 13.640867 12.131870 10.256028 9.445381 10.363508 40 H 12.454819 11.512217 9.164686 8.418473 8.926208 41 H 10.014492 9.054464 6.734636 5.936260 6.485616 42 H 3.735500 3.333863 1.088347 2.173367 2.829432 43 H 4.103985 2.775295 1.093435 2.149251 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398565 0.000000 19 C 2.760485 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542806 4.680641 4.979681 4.247264 2.984885 22 C 4.480698 5.651766 6.069073 5.452023 4.276505 23 C 6.418342 7.604117 8.199082 7.749020 6.647801 24 C 6.525137 7.606439 7.969414 7.355030 6.287628 25 C 7.826628 8.817433 9.057616 8.385829 7.394658 26 C 8.953132 9.978924 10.311617 9.707409 8.709471 27 C 10.175127 11.137262 11.377342 10.731802 9.789239 28 C 10.408006 11.268912 11.337381 10.602524 9.738870 29 C 9.462481 10.260250 10.214630 9.411070 8.586984 30 C 8.138292 8.994551 9.018944 8.231323 7.339375 31 C 11.766446 12.578720 12.584683 11.832264 11.020276 32 H 4.972389 5.202308 5.463288 5.359565 5.074356 33 H 4.269223 5.409112 6.327390 6.200650 5.229128 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395075 36 H 3.946017 4.866293 4.853966 3.889855 2.678990 37 H 7.272236 8.461079 9.135008 8.757355 7.674920 38 H 9.002279 10.096505 10.568131 10.048979 9.010034 39 H 11.060680 12.046417 12.346494 11.742145 10.789420 40 H 9.875361 10.575258 10.388280 9.524081 8.788847 41 H 7.465903 8.255162 8.166526 7.307415 6.451642 42 H 4.056337 5.017359 5.109307 4.174530 2.919192 43 H 4.449188 5.687920 6.162751 5.478941 4.174432 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802723 2.431944 0.000000 24 C 3.535471 2.226008 1.396034 0.000000 25 C 4.808834 3.604085 2.549289 1.471220 0.000000 26 C 6.029874 4.733226 3.021036 2.508793 1.400763 27 C 7.225063 5.988116 4.404963 3.777583 2.421313 28 C 7.416214 6.330030 5.216784 4.267321 2.796335 29 C 6.467178 5.541777 4.964630 3.756594 2.421122 30 C 5.102333 4.157473 3.788186 2.477821 1.401175 31 C 8.795046 7.743678 6.621621 5.697202 4.226234 32 H 6.596299 7.815539 9.876257 10.024196 11.364638 33 H 4.660703 5.300001 6.660664 7.252900 8.699043 34 H 3.872493 4.589078 6.231394 6.568590 7.936540 35 H 6.003875 7.047184 9.119626 8.855216 9.877787 36 H 1.084980 2.090774 4.467310 3.874961 4.925998 37 H 4.849048 3.494580 1.081306 2.232294 2.938988 38 H 6.215647 4.850980 2.717236 2.745852 2.165299 39 H 8.163028 6.880081 5.062284 4.655100 3.405642 40 H 6.945739 6.181944 5.909904 4.625210 3.405663 41 H 4.464594 3.760680 4.057280 2.663959 2.146320 42 H 2.704340 3.912708 6.134018 5.938008 7.128960 43 H 2.782928 3.517349 5.265002 5.430151 6.742865 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450573 1.429901 2.453110 3.718277 32 H 12.508384 13.754794 13.966917 12.957965 11.630968 33 H 9.558087 10.908740 11.463049 10.764093 9.393860 34 H 8.949022 10.227603 10.601505 9.768822 8.423621 35 H 11.127262 12.144167 12.048415 10.909236 9.771304 36 H 6.254562 7.322579 7.308249 6.212415 4.915867 37 H 2.890859 4.223907 5.270429 5.303377 4.312587 38 H 1.085021 2.130234 3.386305 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873209 3.397792 2.148303 1.084273 42 H 8.332314 9.479957 9.588993 8.567814 7.283308 43 H 7.752668 9.001549 9.359732 8.547074 7.223011 31 32 33 34 35 31 C 0.000000 32 H 15.324753 0.000000 33 H 12.882006 4.161197 0.000000 34 H 11.987607 5.179312 3.795222 0.000000 35 H 13.250117 6.125727 7.317386 4.267364 0.000000 36 H 8.623896 6.781136 5.440294 4.512171 5.823057 37 H 6.602844 10.720909 7.276931 6.976248 10.038634 38 H 4.578918 12.514024 9.289914 8.868174 11.414840 39 H 2.669963 14.644895 11.630911 11.045431 13.114553 40 H 2.673773 13.294849 11.390209 10.282620 11.022833 41 H 4.598453 10.874433 8.956100 7.864982 8.906177 42 H 10.910567 4.576115 3.835806 4.516864 6.147815 43 H 10.733408 5.130623 2.774001 4.492686 7.246598 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612417 2.222040 0.000000 39 H 8.325705 4.670084 2.454650 0.000000 40 H 6.533276 6.328181 4.958126 4.301177 0.000000 41 H 4.100792 4.791590 4.297887 4.957766 2.483154 42 H 2.684041 7.111490 8.504011 10.413853 8.903913 43 H 3.328358 6.098911 7.712078 9.824572 9.077565 41 42 43 41 H 0.000000 42 H 6.540222 0.000000 43 H 6.705408 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179568 0.0584191 0.0553545 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3548828560 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.000014 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1709 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3304 3194. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 5 cycles NFock= 5 Conv=0.14D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000255 -0.000000009 -0.000000059 2 9 -0.000000599 -0.000000187 0.000000298 3 9 -0.000000428 0.000000143 -0.000000096 4 8 -0.000000082 0.000000057 -0.000000046 5 1 0.000000021 -0.000000011 0.000000019 6 7 -0.000000716 0.000000373 -0.000000393 7 7 -0.000000332 0.000000275 -0.000000259 8 7 -0.000000625 0.000000282 -0.000000224 9 7 0.000000191 -0.000000066 0.000000050 10 7 0.000000860 -0.000000331 0.000000277 11 6 -0.000000552 0.000000318 -0.000000423 12 6 0.000000080 0.000000334 -0.000000317 13 6 -0.000000270 0.000000289 -0.000000285 14 6 -0.000000155 0.000000061 -0.000000041 15 6 -0.000000359 0.000000112 -0.000000038 16 6 -0.000000397 -0.000000078 0.000000120 17 6 -0.000000616 -0.000000124 0.000000175 18 6 -0.000000694 -0.000000183 0.000000149 19 6 -0.000000661 0.000000049 0.000000105 20 6 -0.000000652 -0.000000051 0.000000180 21 6 -0.000000074 0.000000034 0.000000015 22 6 0.000000172 0.000000012 -0.000000068 23 6 0.000000552 -0.000000088 0.000000106 24 6 0.000000318 -0.000000090 -0.000000024 25 6 0.000000504 -0.000000170 0.000000121 26 6 0.000000693 -0.000000167 0.000000158 27 6 0.000000821 -0.000000233 0.000000139 28 6 0.000000673 -0.000000213 0.000000225 29 6 0.000000470 -0.000000222 0.000000164 30 6 0.000000379 -0.000000095 0.000000174 31 6 0.000000798 -0.000000304 0.000000178 32 1 -0.000000779 0.000000384 -0.000000347 33 1 -0.000000126 0.000000328 -0.000000338 34 1 -0.000000287 -0.000000040 0.000000066 35 1 -0.000000828 -0.000000191 0.000000312 36 1 -0.000000154 0.000000030 -0.000000056 37 1 0.000000656 -0.000000069 0.000000030 38 1 0.000000806 -0.000000135 0.000000087 39 1 0.000000971 -0.000000231 0.000000154 40 1 0.000000382 -0.000000230 0.000000201 41 1 0.000000209 -0.000000138 0.000000129 42 1 -0.000000318 0.000000263 -0.000000273 43 1 -0.000000107 0.000000314 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000971 RMS 0.000000345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000034 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 41 DE= -1.05D-11 DEPred=-3.12D-12 R= 3.35D+00 Trust test= 3.35D+00 RLast= 3.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00084 0.00331 0.00434 0.00486 0.00913 Eigenvalues --- 0.01245 0.01510 0.01545 0.01711 0.01796 Eigenvalues --- 0.01833 0.01892 0.01963 0.02032 0.02071 Eigenvalues --- 0.02075 0.02088 0.02138 0.02143 0.02176 Eigenvalues --- 0.02179 0.02188 0.02209 0.02216 0.02237 Eigenvalues --- 0.02300 0.02317 0.02415 0.02489 0.02510 Eigenvalues --- 0.02547 0.03419 0.04191 0.04798 0.04883 Eigenvalues --- 0.05509 0.06158 0.06410 0.07194 0.07448 Eigenvalues --- 0.07942 0.08221 0.09469 0.12675 0.12878 Eigenvalues --- 0.15572 0.15654 0.15807 0.15964 0.15978 Eigenvalues --- 0.15992 0.16002 0.16007 0.16013 0.16124 Eigenvalues --- 0.16247 0.16556 0.19220 0.20965 0.22039 Eigenvalues --- 0.22597 0.22950 0.23357 0.23469 0.23680 Eigenvalues --- 0.23891 0.24418 0.24534 0.24749 0.24903 Eigenvalues --- 0.25061 0.25175 0.25244 0.25870 0.26029 Eigenvalues --- 0.27282 0.28457 0.32103 0.33577 0.34252 Eigenvalues --- 0.34432 0.34707 0.34951 0.35237 0.35327 Eigenvalues --- 0.35365 0.35381 0.35461 0.35542 0.35707 Eigenvalues --- 0.35859 0.35957 0.36388 0.36844 0.39498 Eigenvalues --- 0.40163 0.40686 0.40989 0.41852 0.42468 Eigenvalues --- 0.43386 0.43791 0.44687 0.45516 0.45675 Eigenvalues --- 0.46281 0.46674 0.46836 0.47257 0.49000 Eigenvalues --- 0.49385 0.51293 0.51750 0.52405 0.52448 Eigenvalues --- 0.53228 0.54121 0.54577 0.55793 0.56972 Eigenvalues --- 0.60330 0.66501 1.26799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.28399251D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.44727520D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 0.00000 0.00000 0.00000 0.00000 3.35076 R2 3.20138 0.00000 0.00000 0.00000 0.00000 3.20138 R3 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R4 2.57242 0.00000 0.00000 0.00000 0.00000 2.57242 R5 1.82558 -0.00000 0.00000 -0.00000 -0.00000 1.82558 R6 2.66225 0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49008 0.00000 0.00000 0.00000 0.00000 2.49008 R9 2.55144 0.00000 0.00000 0.00000 0.00000 2.55144 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.54711 0.00000 0.00000 0.00000 0.00000 2.54711 R12 2.71905 0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.52795 0.00000 0.00000 0.00000 0.00000 2.52795 R14 2.53803 0.00000 0.00000 -0.00000 -0.00000 2.53803 R15 2.19537 0.00000 0.00000 0.00000 0.00000 2.19537 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R18 2.92134 0.00000 0.00000 0.00000 0.00000 2.92134 R19 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.96424 0.00000 0.00000 0.00000 0.00000 2.96424 R22 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R23 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R24 2.63671 0.00000 0.00000 -0.00000 -0.00000 2.63671 R25 2.62124 0.00000 0.00000 0.00000 0.00000 2.62124 R26 2.04753 -0.00000 0.00000 -0.00000 -0.00000 2.04753 R27 2.64291 -0.00000 0.00000 -0.00000 -0.00000 2.64291 R28 2.59548 0.00000 0.00000 0.00000 0.00000 2.59548 R29 2.05746 -0.00000 0.00000 -0.00000 -0.00000 2.05746 R30 2.57703 0.00000 0.00000 0.00000 0.00000 2.57703 R31 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R32 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R33 2.63812 -0.00000 0.00000 -0.00000 -0.00000 2.63812 R34 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R35 2.78020 0.00000 0.00000 0.00000 0.00000 2.78020 R36 2.64706 0.00000 0.00000 -0.00000 -0.00000 2.64706 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.61782 -0.00000 0.00000 -0.00000 -0.00000 2.61782 R39 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.64753 -0.00000 0.00000 0.00000 0.00000 2.64753 R43 2.70212 -0.00000 0.00000 -0.00000 -0.00000 2.70212 R44 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R45 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R46 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 A1 1.55421 0.00000 0.00000 0.00000 0.00000 1.55421 A2 1.89750 0.00000 0.00000 -0.00000 -0.00000 1.89750 A3 1.78653 0.00000 0.00000 0.00000 0.00000 1.78653 A4 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A5 1.91558 -0.00000 0.00000 -0.00000 -0.00000 1.91558 A6 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A7 2.25807 0.00000 0.00000 0.00000 0.00000 2.25807 A8 1.95948 0.00000 0.00000 -0.00000 -0.00000 1.95948 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.15028 0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A12 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A13 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87629 -0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91160 A18 1.91933 -0.00000 0.00000 -0.00000 -0.00000 1.91933 A19 1.88158 -0.00000 0.00000 -0.00000 -0.00000 1.88158 A20 1.91439 0.00000 0.00000 -0.00000 -0.00000 1.91439 A21 1.83800 -0.00000 0.00000 0.00000 0.00000 1.83800 A22 1.94668 0.00000 0.00000 0.00000 0.00000 1.94668 A23 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A24 1.92891 0.00000 0.00000 -0.00000 -0.00000 1.92891 A25 1.95357 0.00000 0.00000 -0.00000 -0.00000 1.95357 A26 1.84219 -0.00000 0.00000 0.00000 0.00000 1.84219 A27 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A28 2.11843 0.00000 0.00000 0.00000 0.00000 2.11843 A29 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A30 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A31 2.13261 0.00000 0.00000 0.00000 0.00000 2.13261 A32 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 A33 2.06880 -0.00000 0.00000 -0.00000 -0.00000 2.06880 A34 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A35 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A36 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 A37 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A38 2.15408 -0.00000 0.00000 -0.00000 -0.00000 2.15408 A39 2.13241 -0.00000 0.00000 0.00000 0.00000 2.13241 A40 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 A41 2.11107 -0.00000 0.00000 -0.00000 -0.00000 2.11107 A42 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A43 2.23121 -0.00000 0.00000 -0.00000 -0.00000 2.23121 A44 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 A45 2.00785 0.00000 0.00000 0.00000 0.00000 2.00785 A46 1.96540 -0.00000 0.00000 -0.00000 -0.00000 1.96540 A47 2.18979 0.00000 0.00000 0.00000 0.00000 2.18979 A48 2.12684 0.00000 0.00000 -0.00000 -0.00000 2.12684 A49 1.94506 -0.00000 0.00000 -0.00000 -0.00000 1.94506 A50 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A51 2.23666 -0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 2.00056 0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A54 2.19042 -0.00000 0.00000 -0.00000 -0.00000 2.19042 A55 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A56 2.08055 0.00000 0.00000 0.00000 0.00000 2.08055 A57 2.07811 -0.00000 0.00000 0.00000 0.00000 2.07811 A58 2.10668 0.00000 0.00000 -0.00000 -0.00000 2.10668 A59 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A60 2.07094 -0.00000 0.00000 0.00000 0.00000 2.07094 A61 2.09060 0.00000 0.00000 -0.00000 -0.00000 2.09060 A62 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10153 A63 2.09105 0.00000 0.00000 -0.00000 -0.00000 2.09105 A64 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A65 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A66 2.09641 -0.00000 0.00000 -0.00000 -0.00000 2.09641 A67 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A68 2.09076 0.00000 0.00000 -0.00000 -0.00000 2.09076 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10627 -0.00000 0.00000 -0.00000 -0.00000 2.10627 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A73 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D2 3.08639 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D4 3.12943 0.00000 0.00000 -0.00000 -0.00000 3.12942 D5 -2.88582 -0.00000 0.00000 0.00000 0.00000 -2.88582 D6 -0.79290 0.00000 0.00000 0.00000 0.00000 -0.79290 D7 1.26885 -0.00000 0.00000 0.00000 0.00000 1.26886 D8 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D9 3.13751 -0.00000 0.00000 -0.00000 -0.00000 3.13751 D10 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00589 D11 3.13453 -0.00000 0.00000 -0.00000 -0.00000 3.13453 D12 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00482 D13 -3.10350 0.00000 0.00000 0.00000 0.00000 -3.10350 D14 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13355 -0.00000 0.00000 -0.00000 -0.00000 -3.13355 D16 0.00713 -0.00000 0.00000 -0.00001 -0.00001 0.00713 D17 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D18 3.10104 -0.00000 0.00000 -0.00000 -0.00000 3.10104 D19 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D20 1.78462 0.00000 0.00000 0.00000 0.00000 1.78462 D21 -0.32919 0.00000 0.00000 0.00000 0.00000 -0.32919 D22 -2.40821 0.00000 0.00000 0.00000 0.00000 -2.40820 D23 -1.30472 0.00000 0.00000 0.00000 0.00000 -1.30471 D24 2.86466 -0.00000 0.00000 0.00000 0.00000 2.86467 D25 0.78565 -0.00000 0.00000 0.00000 0.00000 0.78565 D26 0.01000 0.00000 0.00000 0.00000 0.00000 0.01000 D27 -3.08264 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01228 0.00000 0.00000 -0.00000 -0.00000 -0.01228 D29 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D30 1.14398 -0.00000 0.00000 -0.00000 -0.00000 1.14398 D31 -0.96065 -0.00000 0.00000 -0.00000 -0.00000 -0.96065 D32 -3.00859 -0.00000 0.00000 -0.00000 -0.00000 -3.00860 D33 -3.05028 0.00000 0.00000 -0.00000 -0.00000 -3.05028 D34 1.12827 -0.00000 0.00000 -0.00000 -0.00000 1.12827 D35 -0.91967 -0.00000 0.00000 -0.00000 -0.00000 -0.91968 D36 -0.96376 0.00000 0.00000 -0.00000 -0.00000 -0.96376 D37 -3.06839 -0.00000 0.00000 -0.00000 -0.00000 -3.06840 D38 1.16685 -0.00000 0.00000 -0.00000 -0.00000 1.16685 D39 -0.05642 -0.00000 0.00000 -0.00000 -0.00000 -0.05642 D40 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D41 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 D42 -1.09328 -0.00000 0.00000 -0.00000 -0.00000 -1.09328 D43 -2.18576 0.00000 0.00000 -0.00000 -0.00000 -2.18576 D44 1.02213 0.00000 0.00000 -0.00000 -0.00000 1.02213 D45 0.09827 0.00000 0.00000 0.00000 0.00000 0.09828 D46 -3.02620 -0.00000 0.00000 0.00000 0.00000 -3.02620 D47 -1.96280 0.00000 0.00000 0.00000 0.00000 -1.96280 D48 1.19590 0.00000 0.00000 0.00000 0.00000 1.19591 D49 2.22107 0.00000 0.00000 0.00000 0.00000 2.22108 D50 -0.90340 0.00000 0.00000 0.00000 0.00000 -0.90340 D51 -3.10213 0.00000 0.00000 0.00000 0.00000 -3.10213 D52 -0.03734 0.00000 0.00000 -0.00000 -0.00000 -0.03734 D53 -0.02502 0.00000 0.00000 0.00000 0.00000 -0.02502 D54 3.03977 0.00000 0.00000 0.00000 0.00000 3.03977 D55 0.06413 0.00000 0.00000 0.00000 0.00000 0.06413 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01197 0.00000 0.00000 0.00000 0.00000 -3.01197 D58 0.08241 -0.00000 0.00000 -0.00000 -0.00000 0.08240 D59 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D60 -0.06776 0.00000 0.00000 0.00000 0.00000 -0.06776 D61 0.07526 0.00000 0.00000 0.00000 0.00000 0.07526 D62 -3.13551 0.00000 0.00000 0.00000 0.00000 -3.13550 D63 -3.10994 -0.00000 0.00000 -0.00000 -0.00000 -3.10994 D64 0.10789 -0.00000 0.00000 -0.00000 -0.00000 0.10789 D65 0.10168 -0.00000 0.00000 -0.00000 -0.00000 0.10167 D66 -2.96368 -0.00000 0.00000 -0.00000 -0.00000 -2.96368 D67 -0.04347 0.00000 0.00000 0.00000 0.00000 -0.04347 D68 3.01821 -0.00000 0.00000 0.00000 0.00000 3.01821 D69 3.04514 -0.00000 0.00000 -0.00000 -0.00000 3.04514 D70 -0.04804 0.00000 0.00000 0.00000 0.00000 -0.04804 D71 0.08354 0.00000 0.00000 -0.00000 -0.00000 0.08354 D72 -3.11354 0.00000 0.00000 -0.00000 -0.00000 -3.11354 D73 -3.07487 0.00000 0.00000 0.00000 0.00000 -3.07486 D74 0.01124 0.00000 0.00000 -0.00000 -0.00000 0.01124 D75 0.00900 -0.00000 0.00000 -0.00000 -0.00000 0.00900 D76 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D77 -3.12208 -0.00000 0.00000 0.00000 0.00000 -3.12208 D78 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D79 -3.06000 0.00000 0.00000 0.00003 0.00003 -3.05997 D80 0.08096 0.00000 0.00000 0.00003 0.00003 0.08099 D81 0.09443 0.00000 0.00000 0.00003 0.00003 0.09446 D82 -3.04780 0.00000 0.00000 0.00003 0.00003 -3.04776 D83 -3.13859 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01062 0.00000 0.00000 0.00000 0.00000 0.01062 D85 0.00363 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13034 0.00000 0.00000 0.00000 0.00000 -3.13034 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D89 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D90 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D91 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D92 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D93 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D94 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D95 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D96 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D97 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13763 D98 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D99 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D100 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D101 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D102 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D103 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D104 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D105 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D106 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.089295D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190757 5.343902 7.724499 2 9 0 -0.329444 7.413406 1.480333 3 9 0 2.979697 10.161964 4.814413 4 8 0 2.742704 5.924901 5.047977 5 1 0 1.793270 5.749216 5.016849 6 7 0 5.123515 6.102783 1.592576 7 7 0 4.904824 8.157557 2.514440 8 7 0 4.748801 7.196855 3.450206 9 7 0 1.894986 7.712881 8.752999 10 7 0 -0.120238 9.175074 15.933939 11 6 0 5.127311 7.450652 1.422643 12 6 0 4.877232 5.981663 2.881371 13 6 0 4.435285 7.538669 4.812259 14 6 0 2.942112 7.316138 5.145047 15 6 0 2.031345 8.100126 4.136881 16 6 0 1.214604 7.398311 3.245237 17 6 0 0.449511 8.102260 2.327016 18 6 0 0.413400 9.500354 2.323214 19 6 0 1.258632 10.157751 3.183344 20 6 0 2.072203 9.492244 4.052195 21 6 0 2.592118 7.835283 6.479893 22 6 0 2.219594 7.112607 7.602422 23 6 0 1.741285 5.491678 9.351182 24 6 0 1.635962 6.830639 9.731971 25 6 0 1.261840 7.311125 11.071244 26 6 0 1.077515 6.430504 12.144867 27 6 0 0.721781 6.905798 13.396497 28 6 0 0.545359 8.281332 13.594108 29 6 0 0.730403 9.170808 12.527604 30 6 0 1.085654 8.685404 11.280069 31 6 0 0.178229 8.775239 14.884800 32 1 0 5.305174 7.926665 0.468057 33 1 0 4.782732 5.062418 3.441052 34 1 0 1.208764 6.315872 3.197525 35 1 0 -0.322766 10.007349 1.701594 36 1 0 2.609460 8.912072 6.611832 37 1 0 1.565887 4.610388 9.952668 38 1 0 1.217486 5.362498 12.014324 39 1 0 0.581503 6.219778 14.224734 40 1 0 0.593837 10.235462 12.683873 41 1 0 1.231335 9.364595 10.447527 42 1 0 4.695955 8.585611 4.955314 43 1 0 5.025387 6.916168 5.490398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044421 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793918 4.937795 4.250108 0.000000 5 H 2.766522 4.447740 4.573941 0.966053 0.000000 6 N 6.839405 5.609375 5.608310 4.199964 4.789696 7 N 6.513642 5.387086 3.607442 4.009778 4.663038 8 N 5.314754 5.451226 3.712501 2.862720 3.644887 9 N 2.599491 7.611139 4.763094 4.200319 4.221983 10 N 9.349518 14.562073 11.585655 11.715982 11.600899 11 C 7.264650 5.457187 4.844333 4.599708 5.189319 12 C 5.574924 5.578734 4.981185 3.041975 3.758340 13 C 4.282062 5.815502 3.000070 2.350456 3.197538 14 C 3.332840 4.913519 2.865215 1.408803 1.947182 15 C 4.526940 3.619690 2.368459 2.463276 2.521468 16 C 5.023670 2.345037 3.635333 2.784940 2.488569 17 C 6.306608 1.340956 4.102605 4.171720 3.818076 18 C 7.043364 2.370151 3.637263 5.062988 4.819829 19 C 6.683120 3.599119 2.371174 4.857606 4.804452 20 C 5.541535 4.087046 1.361266 3.763919 3.875386 21 C 2.813738 5.805954 2.887470 2.392199 2.670268 22 C 1.773148 6.638377 4.201111 2.865218 2.953942 23 C 1.694096 8.362489 6.627783 4.439380 4.342289 24 C 2.558931 8.502468 6.089805 4.897452 4.840102 25 C 3.991686 9.722562 7.087048 6.355653 6.275163 26 C 4.686114 10.801755 8.442609 7.307143 7.196186 27 C 6.063742 11.973207 9.452670 8.645465 8.526680 28 C 6.766693 12.176293 9.303001 9.133315 9.029854 29 C 6.312501 11.236277 8.095371 8.398219 8.321563 30 C 5.002896 9.982750 6.897270 7.014639 6.953405 31 C 8.191108 13.483029 10.544379 10.557654 10.447087 32 H 8.308202 5.747787 5.412505 5.616848 6.145426 33 H 5.014528 5.958683 5.580540 2.736385 3.448436 34 H 4.733131 2.553314 4.532434 2.435159 1.993160 35 H 8.021280 2.603371 4.540904 6.104241 5.796570 36 H 3.761008 6.100446 2.220365 3.374401 3.635078 37 H 2.427600 9.123028 7.695487 5.212373 5.070595 38 H 4.398887 10.842702 8.830571 7.153501 7.031766 39 H 6.753510 12.832549 10.480759 9.432423 9.299190 40 H 7.146531 11.590330 8.223511 9.028038 8.963721 41 H 4.949884 9.308799 5.951852 6.578060 6.548206 42 H 4.945006 6.221269 2.334584 3.301992 4.058879 43 H 3.936796 6.708359 3.895766 2.527645 3.468805 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017947 6.940927 6.044018 0.000000 10 N 15.575963 14.365568 13.544906 7.600332 0.000000 11 C 1.358544 1.319559 2.078147 8.015660 15.527013 12 C 1.317695 2.206788 1.347872 6.809325 14.336740 13 C 3.591906 2.425584 1.438860 4.691790 12.129401 14 C 4.341751 3.388261 2.480089 3.777723 11.368105 15 C 4.474861 3.300378 2.944825 4.634339 12.039742 16 C 4.437258 3.837739 3.545863 5.558535 12.881842 17 C 5.136498 4.459596 4.534888 6.598051 13.661036 18 C 5.853418 4.691754 5.037055 6.836102 13.625066 19 C 5.823283 4.212234 4.584692 6.115831 12.862527 20 C 5.181570 3.488526 3.577063 5.029423 12.086490 21 C 5.770216 4.601878 3.773312 2.380753 9.926273 22 C 6.750611 5.847216 4.862601 1.337732 8.896222 23 C 8.485806 7.990990 6.839174 2.305470 7.769515 24 C 8.884962 8.033611 7.020289 1.343067 6.858938 25 C 10.306201 9.338451 8.381657 2.436502 5.387972 26 C 11.306121 10.506004 9.469043 3.717193 4.829528 27 C 12.623496 11.725353 10.734539 4.856940 3.506740 28 C 13.028521 11.907111 11.033756 5.057763 2.591641 29 C 12.177317 10.895683 10.121422 4.210636 3.510944 30 C 10.808412 9.576060 8.771612 2.826111 4.832438 31 C 14.431947 13.257000 12.414966 6.455606 1.161741 32 H 2.150369 2.097922 3.120158 8.961883 16.437370 33 H 2.148338 3.233172 2.134727 6.601576 14.036569 34 H 4.236336 4.185602 3.656753 5.769387 13.120881 35 H 6.702200 5.604475 6.056180 7.739853 14.258098 36 H 6.277381 4.756743 4.185049 2.555998 9.717103 37 H 9.207339 8.891464 7.687832 3.342600 7.710706 38 H 11.154279 10.566769 9.443473 4.076709 5.629265 39 H 13.424417 12.632381 11.593597 5.821896 3.485341 40 H 12.673353 11.239202 10.571541 4.848523 3.492457 41 H 10.207774 8.825267 8.126142 2.457645 5.653617 42 H 4.201815 2.486910 2.048606 4.798905 12.003057 43 H 3.982994 3.226748 2.077900 4.591158 11.859497 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519507 0.000000 14 C 4.318505 3.263394 1.545909 0.000000 15 C 4.168203 3.763411 2.559355 1.568609 0.000000 16 C 4.316696 3.943872 3.584417 2.569108 1.398084 17 C 4.808772 4.940541 4.730800 3.843481 2.403709 18 C 5.218550 5.711263 5.120461 4.373549 2.804955 19 C 5.039358 5.534000 4.427649 3.841503 2.395858 20 C 4.518443 4.643618 3.158846 2.585827 1.395289 21 C 5.670178 4.648334 2.503248 1.474388 2.423698 22 C 6.838038 5.534473 3.588290 2.569464 3.608407 23 C 8.841068 7.206435 5.661240 4.739432 5.837557 24 C 9.034316 7.626093 5.704479 4.793913 5.750909 25 C 10.395039 9.050555 7.021212 6.159801 7.021399 26 C 11.506852 10.022558 8.140626 7.297846 8.235610 27 C 12.770229 11.344147 9.374422 8.554804 9.427718 28 C 13.031841 11.782034 9.633480 8.835307 9.574974 29 C 12.066976 10.973452 8.713012 7.926765 8.558215 30 C 10.725132 9.603353 7.373438 6.554374 7.229247 31 C 14.404084 13.189655 11.004895 10.228921 10.927378 32 H 1.081415 3.128938 4.447397 5.275513 4.920195 33 H 3.145850 1.080363 2.851798 3.372053 4.157160 34 H 4.448926 3.697202 3.809599 2.792467 2.177750 35 H 6.026429 6.681168 6.197554 5.455219 3.887153 36 H 5.950043 5.257986 2.908322 2.192970 2.668118 37 H 9.670169 7.927713 6.575111 5.685798 6.798404 38 H 11.481761 9.858394 8.182891 7.346973 8.379206 39 H 13.640856 12.131853 10.256012 9.445379 10.363518 40 H 12.454833 11.512224 9.164699 8.418476 8.926206 41 H 10.014507 9.054475 6.734653 5.936264 6.485611 42 H 3.735501 3.333863 1.088347 2.173367 2.829430 43 H 4.103985 2.775296 1.093435 2.149251 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398565 0.000000 19 C 2.760485 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542808 4.680644 4.979684 4.247266 2.984886 22 C 4.480702 5.651771 6.069078 5.452027 4.276506 23 C 6.418349 7.604126 8.199092 7.749027 6.647804 24 C 6.525144 7.606447 7.969424 7.355036 6.287630 25 C 7.826635 8.817443 9.057627 8.385836 7.394661 26 C 8.953148 9.978946 10.311639 9.707423 8.709477 27 C 10.175142 11.137283 11.377364 10.731817 9.789245 28 C 10.408013 11.268923 11.337393 10.602533 9.738874 29 C 9.462480 10.260249 10.214630 9.411072 8.586985 30 C 8.138290 8.994548 9.018942 8.231323 7.339375 31 C 11.766454 12.578730 12.584695 11.832273 11.020280 32 H 4.972389 5.202309 5.463292 5.359574 5.074365 33 H 4.269224 5.409114 6.327393 6.200654 5.229132 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395076 36 H 3.946018 4.866295 4.853968 3.889856 2.678990 37 H 7.272244 8.461090 9.135019 8.757362 7.674924 38 H 9.002302 10.096536 10.568161 10.048998 9.010041 39 H 11.060701 12.046446 12.346522 11.742164 10.789428 40 H 9.875355 10.575248 10.388272 9.524077 8.788845 41 H 7.465892 8.255147 8.166512 7.307407 6.451637 42 H 4.056334 5.017356 5.109304 4.174528 2.919192 43 H 4.449188 5.687920 6.162751 5.478941 4.174433 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802723 2.431944 0.000000 24 C 3.535471 2.226008 1.396034 0.000000 25 C 4.808834 3.604085 2.549288 1.471220 0.000000 26 C 6.029872 4.733225 3.021036 2.508793 1.400763 27 C 7.225062 5.988115 4.404963 3.777583 2.421313 28 C 7.416215 6.330030 5.216783 4.267321 2.796335 29 C 6.467180 5.541778 4.964629 3.756594 2.421122 30 C 5.102335 4.157475 3.788185 2.477822 1.401175 31 C 8.795047 7.743678 6.621620 5.697202 4.226234 32 H 6.596302 7.815539 9.876253 10.024195 11.364639 33 H 4.660700 5.299995 6.660653 7.252891 8.699034 34 H 3.872495 4.589083 6.231402 6.568597 7.936548 35 H 6.003878 7.047191 9.119638 8.855227 9.877800 36 H 1.084980 2.090774 4.467310 3.874961 4.925999 37 H 4.849048 3.494580 1.081306 2.232294 2.938987 38 H 6.215643 4.850978 2.717237 2.745852 2.165299 39 H 8.163026 6.880080 5.062285 4.655100 3.405641 40 H 6.945743 6.181946 5.909903 4.625210 3.405663 41 H 4.464599 3.760682 4.057279 2.663959 2.146320 42 H 2.704341 3.912708 6.134016 5.938007 7.128959 43 H 2.782926 3.517344 5.264994 5.430144 6.742857 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450572 1.429900 2.453109 3.718277 32 H 12.508377 13.754789 13.966920 12.957974 11.630977 33 H 9.558069 10.908724 11.463040 10.764092 9.393860 34 H 8.949039 10.227619 10.601513 9.768821 8.423619 35 H 11.127289 12.144194 12.048430 10.909237 9.771303 36 H 6.254559 7.322578 7.308250 6.212420 4.915872 37 H 2.890860 4.223906 5.270427 5.303373 4.312584 38 H 1.085021 2.130235 3.386305 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873210 3.397792 2.148303 1.084273 42 H 8.332303 9.479947 9.588993 8.567826 7.283320 43 H 7.752647 9.001530 9.359725 8.547079 7.223018 31 32 33 34 35 31 C 0.000000 32 H 15.324756 0.000000 33 H 12.881998 4.161197 0.000000 34 H 11.987614 5.179307 3.795220 0.000000 35 H 13.250133 6.125730 7.317388 4.267364 0.000000 36 H 8.623898 6.781141 5.440294 4.512172 5.823060 37 H 6.602841 10.720905 7.276920 6.976257 10.038646 38 H 4.578918 12.514010 9.289888 8.868199 11.414878 39 H 2.669963 14.644886 11.630889 11.045452 13.114588 40 H 2.673773 13.294864 11.390214 10.282612 11.022824 41 H 4.598453 10.874449 8.956107 7.864970 8.906161 42 H 10.910569 4.576115 3.835806 4.516861 6.147812 43 H 10.733401 5.130623 2.774003 4.492687 7.246598 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612412 2.222044 0.000000 39 H 8.325703 4.670085 2.454651 0.000000 40 H 6.533282 6.328177 4.958126 4.301177 0.000000 41 H 4.100800 4.791587 4.297887 4.957766 2.483154 42 H 2.684043 7.111488 8.503989 10.413838 8.903932 43 H 3.328356 6.098903 7.712044 9.824545 9.077579 41 42 43 41 H 0.000000 42 H 6.540246 0.000000 43 H 6.705428 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179567 0.0584191 0.0553544 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3545159954 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= -0.000032 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2048 1775. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2501 1723. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000372 -0.000000025 -0.000000005 2 9 -0.000000582 -0.000000184 0.000000282 3 9 -0.000000522 0.000000105 -0.000000014 4 8 -0.000000051 0.000000067 -0.000000121 5 1 -0.000000036 -0.000000020 0.000000027 6 7 -0.000000243 0.000000366 -0.000000260 7 7 -0.000000761 0.000000415 -0.000000364 8 7 -0.000000130 0.000000296 -0.000000297 9 7 0.000000203 -0.000000027 -0.000000018 10 7 0.000000860 -0.000000327 0.000000273 11 6 -0.000000627 0.000000333 -0.000000273 12 6 -0.000000598 0.000000265 -0.000000421 13 6 -0.000000200 0.000000224 -0.000000238 14 6 -0.000000113 0.000000124 -0.000000143 15 6 -0.000000379 -0.000000060 0.000000089 16 6 -0.000000393 -0.000000055 0.000000111 17 6 -0.000000551 -0.000000176 0.000000190 18 6 -0.000000728 -0.000000085 0.000000272 19 6 -0.000000680 -0.000000031 0.000000146 20 6 -0.000000445 0.000000032 -0.000000111 21 6 -0.000000102 0.000000097 -0.000000071 22 6 0.000000070 0.000000002 0.000000045 23 6 0.000000434 -0.000000053 -0.000000027 24 6 0.000000474 -0.000000110 0.000000100 25 6 0.000000486 -0.000000128 0.000000084 26 6 0.000000718 -0.000000168 0.000000098 27 6 0.000000785 -0.000000225 0.000000153 28 6 0.000000687 -0.000000237 0.000000191 29 6 0.000000493 -0.000000195 0.000000173 30 6 0.000000373 -0.000000163 0.000000125 31 6 0.000000779 -0.000000283 0.000000253 32 1 -0.000000752 0.000000390 -0.000000333 33 1 -0.000000146 0.000000291 -0.000000317 34 1 -0.000000287 -0.000000066 0.000000111 35 1 -0.000000838 -0.000000188 0.000000301 36 1 -0.000000167 0.000000050 -0.000000025 37 1 0.000000632 -0.000000095 0.000000032 38 1 0.000000794 -0.000000155 0.000000082 39 1 0.000000961 -0.000000242 0.000000163 40 1 0.000000389 -0.000000215 0.000000207 41 1 0.000000231 -0.000000128 0.000000126 42 1 -0.000000321 0.000000284 -0.000000272 43 1 -0.000000088 0.000000301 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000961 RMS 0.000000344 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 0.000000028 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 42 DE= -2.91D-11 DEPred=-5.09D-12 R= 5.72D+00 Trust test= 5.72D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00080 0.00335 0.00457 0.00485 0.00911 Eigenvalues --- 0.01240 0.01512 0.01544 0.01709 0.01796 Eigenvalues --- 0.01836 0.01884 0.01962 0.02032 0.02065 Eigenvalues --- 0.02074 0.02075 0.02138 0.02143 0.02172 Eigenvalues --- 0.02179 0.02186 0.02210 0.02216 0.02229 Eigenvalues --- 0.02299 0.02315 0.02420 0.02489 0.02510 Eigenvalues --- 0.02549 0.03419 0.04210 0.04802 0.04879 Eigenvalues --- 0.05509 0.06163 0.06411 0.07236 0.07457 Eigenvalues --- 0.07936 0.08217 0.09469 0.12690 0.12906 Eigenvalues --- 0.15553 0.15654 0.15813 0.15964 0.15978 Eigenvalues --- 0.15993 0.16002 0.16007 0.16014 0.16120 Eigenvalues --- 0.16242 0.16550 0.19219 0.20934 0.22040 Eigenvalues --- 0.22585 0.22952 0.23367 0.23459 0.23690 Eigenvalues --- 0.23887 0.24444 0.24542 0.24739 0.24905 Eigenvalues --- 0.25061 0.25179 0.25234 0.25868 0.26001 Eigenvalues --- 0.27316 0.28515 0.32103 0.33573 0.34251 Eigenvalues --- 0.34438 0.34703 0.34950 0.35239 0.35327 Eigenvalues --- 0.35366 0.35384 0.35461 0.35542 0.35708 Eigenvalues --- 0.35860 0.35952 0.36404 0.36841 0.39482 Eigenvalues --- 0.40347 0.40716 0.40975 0.41862 0.42468 Eigenvalues --- 0.43432 0.43803 0.44686 0.45521 0.45687 Eigenvalues --- 0.46282 0.46673 0.46832 0.47239 0.49022 Eigenvalues --- 0.49352 0.51234 0.51755 0.52422 0.52620 Eigenvalues --- 0.53093 0.54109 0.54586 0.55807 0.56977 Eigenvalues --- 0.60320 0.66545 1.26796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.66456124D-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= 7.98208205D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 0.00000 0.00000 -0.00000 -0.00000 3.35076 R2 3.20138 -0.00000 0.00000 -0.00000 -0.00000 3.20138 R3 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R4 2.57242 0.00000 0.00000 -0.00000 -0.00000 2.57242 R5 1.82558 0.00000 0.00000 0.00000 0.00000 1.82558 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49008 -0.00000 0.00000 -0.00000 -0.00000 2.49008 R9 2.55144 0.00000 0.00000 0.00000 0.00000 2.55144 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.54711 0.00000 0.00000 -0.00000 -0.00000 2.54711 R12 2.71905 -0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.52795 -0.00000 0.00000 -0.00000 -0.00000 2.52795 R14 2.53803 0.00000 0.00000 0.00000 0.00000 2.53803 R15 2.19537 -0.00000 0.00000 -0.00000 -0.00000 2.19537 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R18 2.92134 -0.00000 0.00000 -0.00000 -0.00000 2.92134 R19 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.96424 -0.00000 0.00000 -0.00000 -0.00000 2.96424 R22 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R23 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R24 2.63671 0.00000 0.00000 0.00000 0.00000 2.63671 R25 2.62124 -0.00000 0.00000 -0.00000 -0.00000 2.62124 R26 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R27 2.64291 0.00000 0.00000 0.00000 0.00000 2.64291 R28 2.59548 -0.00000 0.00000 -0.00000 -0.00000 2.59548 R29 2.05746 0.00000 0.00000 0.00000 0.00000 2.05746 R30 2.57703 -0.00000 0.00000 -0.00000 -0.00000 2.57703 R31 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R32 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R33 2.63812 -0.00000 0.00000 0.00000 0.00000 2.63812 R34 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R35 2.78020 -0.00000 0.00000 0.00000 0.00000 2.78020 R36 2.64706 -0.00000 0.00000 0.00000 0.00000 2.64706 R37 2.64784 -0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.61782 0.00000 0.00000 -0.00000 -0.00000 2.61782 R39 2.05039 0.00000 0.00000 -0.00000 -0.00000 2.05039 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.64753 0.00000 0.00000 -0.00000 -0.00000 2.64753 R43 2.70212 0.00000 0.00000 0.00000 0.00000 2.70212 R44 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R45 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R46 2.04898 0.00000 0.00000 -0.00000 -0.00000 2.04898 A1 1.55421 -0.00000 0.00000 -0.00000 -0.00000 1.55421 A2 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A3 1.78653 0.00000 0.00000 -0.00000 -0.00000 1.78653 A4 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A5 1.91558 0.00000 0.00000 0.00000 0.00000 1.91558 A6 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A7 2.25807 -0.00000 0.00000 -0.00000 -0.00000 2.25807 A8 1.95948 -0.00000 0.00000 0.00000 0.00000 1.95948 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.15028 -0.00000 0.00000 -0.00000 -0.00000 2.15028 A11 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A12 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A13 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87629 0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.91160 0.00000 0.00000 0.00000 0.00000 1.91161 A18 1.91933 0.00000 0.00000 0.00000 0.00000 1.91933 A19 1.88158 0.00000 0.00000 0.00000 0.00000 1.88158 A20 1.91439 -0.00000 0.00000 0.00000 0.00000 1.91439 A21 1.83800 0.00000 0.00000 0.00000 0.00000 1.83800 A22 1.94668 -0.00000 0.00000 -0.00000 -0.00000 1.94668 A23 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A24 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A25 1.95357 -0.00000 0.00000 0.00000 0.00000 1.95357 A26 1.84219 -0.00000 0.00000 -0.00000 -0.00000 1.84219 A27 2.09232 -0.00000 0.00000 0.00000 0.00000 2.09232 A28 2.11843 0.00000 0.00000 -0.00000 -0.00000 2.11843 A29 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A30 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A31 2.13261 -0.00000 0.00000 0.00000 0.00000 2.13261 A32 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 A33 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 A34 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A35 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A36 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 A37 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07661 A38 2.15408 -0.00000 0.00000 0.00000 0.00000 2.15408 A39 2.13241 -0.00000 0.00000 -0.00000 -0.00000 2.13241 A40 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06735 A41 2.11107 0.00000 0.00000 0.00000 0.00000 2.11107 A42 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A43 2.23121 -0.00000 0.00000 0.00000 0.00000 2.23121 A44 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 A45 2.00785 -0.00000 0.00000 -0.00000 -0.00000 2.00785 A46 1.96540 0.00000 0.00000 0.00000 0.00000 1.96540 A47 2.18979 -0.00000 0.00000 -0.00000 -0.00000 2.18979 A48 2.12684 -0.00000 0.00000 0.00000 0.00000 2.12684 A49 1.94506 0.00000 0.00000 0.00000 0.00000 1.94506 A50 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23666 A52 2.00057 0.00000 0.00000 -0.00000 -0.00000 2.00056 A53 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A54 2.19042 0.00000 0.00000 0.00000 0.00000 2.19042 A55 2.12452 -0.00000 0.00000 0.00000 0.00000 2.12452 A56 2.08055 -0.00000 0.00000 -0.00000 -0.00000 2.08055 A57 2.07811 0.00000 0.00000 -0.00000 -0.00000 2.07811 A58 2.10668 -0.00000 0.00000 0.00000 0.00000 2.10668 A59 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A60 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 A61 2.09060 -0.00000 0.00000 0.00000 0.00000 2.09060 A62 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A63 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A64 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A65 2.09307 0.00000 0.00000 0.00000 0.00000 2.09307 A66 2.09641 -0.00000 0.00000 0.00000 0.00000 2.09641 A67 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A68 2.09076 0.00000 0.00000 0.00000 0.00000 2.09077 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10627 0.00000 0.00000 0.00000 0.00000 2.10627 A71 2.07493 0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A73 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08639 D3 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D4 3.12942 -0.00000 0.00000 0.00000 0.00000 3.12943 D5 -2.88582 0.00000 0.00000 0.00000 0.00000 -2.88582 D6 -0.79290 -0.00000 0.00000 0.00000 0.00000 -0.79290 D7 1.26886 -0.00000 0.00000 -0.00000 -0.00000 1.26886 D8 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D9 3.13751 0.00000 0.00000 0.00000 0.00000 3.13751 D10 -0.00589 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D11 3.13453 0.00000 0.00000 0.00000 0.00000 3.13453 D12 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D13 -3.10350 -0.00000 0.00000 -0.00000 -0.00000 -3.10350 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00115 D15 -3.13355 0.00000 0.00000 0.00000 0.00000 -3.13355 D16 0.00713 0.00000 0.00000 0.00001 0.00001 0.00713 D17 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D18 3.10104 0.00000 0.00000 0.00000 0.00000 3.10104 D19 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D20 1.78462 -0.00000 0.00000 -0.00000 -0.00000 1.78462 D21 -0.32919 -0.00000 0.00000 -0.00000 -0.00000 -0.32919 D22 -2.40820 -0.00000 0.00000 -0.00000 -0.00000 -2.40821 D23 -1.30471 0.00000 0.00000 -0.00000 -0.00000 -1.30472 D24 2.86467 0.00000 0.00000 -0.00000 -0.00000 2.86466 D25 0.78565 0.00000 0.00000 -0.00000 -0.00000 0.78565 D26 0.01000 -0.00000 0.00000 -0.00000 -0.00000 0.01000 D27 -3.08264 -0.00000 0.00000 -0.00000 -0.00000 -3.08264 D28 -0.01228 -0.00000 0.00000 0.00000 0.00000 -0.01228 D29 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D30 1.14398 0.00000 0.00000 0.00000 0.00000 1.14398 D31 -0.96065 0.00000 0.00000 0.00000 0.00000 -0.96065 D32 -3.00860 0.00000 0.00000 0.00000 0.00000 -3.00859 D33 -3.05028 -0.00000 0.00000 0.00000 0.00000 -3.05028 D34 1.12827 0.00000 0.00000 0.00000 0.00000 1.12827 D35 -0.91968 0.00000 0.00000 0.00000 0.00000 -0.91967 D36 -0.96376 -0.00000 0.00000 0.00000 0.00000 -0.96376 D37 -3.06840 0.00000 0.00000 0.00000 0.00000 -3.06839 D38 1.16685 0.00000 0.00000 0.00000 0.00000 1.16685 D39 -0.05642 0.00000 0.00000 0.00000 0.00000 -0.05642 D40 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D41 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 D42 -1.09328 0.00000 0.00000 0.00000 0.00000 -1.09328 D43 -2.18576 -0.00000 0.00000 0.00000 0.00000 -2.18576 D44 1.02213 0.00000 0.00000 0.00000 0.00000 1.02213 D45 0.09828 -0.00000 0.00000 -0.00000 -0.00000 0.09827 D46 -3.02620 0.00000 0.00000 -0.00000 -0.00000 -3.02620 D47 -1.96280 -0.00000 0.00000 -0.00000 -0.00000 -1.96281 D48 1.19591 -0.00000 0.00000 -0.00000 -0.00000 1.19590 D49 2.22108 -0.00000 0.00000 -0.00000 -0.00000 2.22107 D50 -0.90340 -0.00000 0.00000 -0.00000 -0.00000 -0.90340 D51 -3.10213 -0.00000 0.00000 -0.00000 -0.00000 -3.10213 D52 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D53 -0.02502 -0.00000 0.00000 -0.00000 -0.00000 -0.02502 D54 3.03977 -0.00000 0.00000 -0.00000 -0.00000 3.03977 D55 0.06413 -0.00000 0.00000 -0.00000 -0.00000 0.06413 D56 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01197 -0.00000 0.00000 -0.00000 -0.00000 -3.01197 D58 0.08240 0.00000 0.00000 0.00000 0.00000 0.08241 D59 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D60 -0.06776 -0.00000 0.00000 -0.00000 -0.00000 -0.06776 D61 0.07526 -0.00000 0.00000 -0.00000 -0.00000 0.07526 D62 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D63 -3.10994 0.00000 0.00000 0.00000 0.00000 -3.10994 D64 0.10789 -0.00000 0.00000 0.00000 0.00000 0.10789 D65 0.10167 0.00000 0.00000 0.00000 0.00000 0.10168 D66 -2.96368 0.00000 0.00000 0.00000 0.00000 -2.96368 D67 -0.04347 -0.00000 0.00000 -0.00000 -0.00000 -0.04347 D68 3.01821 0.00000 0.00000 -0.00000 -0.00000 3.01821 D69 3.04514 0.00000 0.00000 0.00000 0.00000 3.04514 D70 -0.04804 -0.00000 0.00000 -0.00000 -0.00000 -0.04804 D71 0.08354 -0.00000 0.00000 0.00000 0.00000 0.08354 D72 -3.11354 -0.00000 0.00000 0.00000 0.00000 -3.11354 D73 -3.07486 -0.00000 0.00000 -0.00000 -0.00000 -3.07487 D74 0.01124 -0.00000 0.00000 0.00000 0.00000 0.01124 D75 0.00900 0.00000 0.00000 0.00000 0.00000 0.00900 D76 3.13834 0.00000 0.00000 0.00000 0.00000 3.13835 D77 -3.12208 0.00000 0.00000 -0.00000 -0.00000 -3.12208 D78 0.00727 -0.00000 0.00000 -0.00000 -0.00000 0.00727 D79 -3.05997 -0.00000 0.00000 -0.00004 -0.00004 -3.06000 D80 0.08099 -0.00000 0.00000 -0.00004 -0.00004 0.08095 D81 0.09446 -0.00000 0.00000 -0.00004 -0.00004 0.09443 D82 -3.04776 -0.00000 0.00000 -0.00004 -0.00004 -3.04780 D83 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D84 0.01062 -0.00000 0.00000 -0.00000 -0.00000 0.01062 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00363 D86 -3.13034 -0.00000 0.00000 -0.00000 -0.00000 -3.13034 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D89 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00331 D90 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D91 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D92 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D93 3.13277 -0.00000 0.00000 0.00000 0.00000 3.13277 D94 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00613 D95 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00129 D96 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D97 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D98 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D99 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D100 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D101 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D102 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D103 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D104 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D105 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D106 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.609591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190768 5.343901 7.724502 2 9 0 -0.329450 7.413385 1.480345 3 9 0 2.979690 10.161962 4.814410 4 8 0 2.742717 5.924899 5.047979 5 1 0 1.793284 5.749209 5.016853 6 7 0 5.123520 6.102799 1.592570 7 7 0 4.904814 8.157570 2.514437 8 7 0 4.748803 7.196865 3.450202 9 7 0 1.894990 7.712880 8.752999 10 7 0 -0.120241 9.175080 15.933935 11 6 0 5.127305 7.450668 1.422639 12 6 0 4.877238 5.981675 2.881365 13 6 0 4.435290 7.538676 4.812257 14 6 0 2.942118 7.316137 5.145048 15 6 0 2.031345 8.100119 4.136884 16 6 0 1.214604 7.398299 3.245244 17 6 0 0.449505 8.102244 2.327024 18 6 0 0.413386 9.500338 2.323221 19 6 0 1.258619 10.157739 3.183347 20 6 0 2.072197 9.492237 4.052195 21 6 0 2.592123 7.835282 6.479894 22 6 0 2.219601 7.112606 7.602423 23 6 0 1.741291 5.491677 9.351183 24 6 0 1.635965 6.830638 9.731971 25 6 0 1.261840 7.311126 11.071243 26 6 0 1.077471 6.430502 12.144857 27 6 0 0.721735 6.905797 13.396485 28 6 0 0.545357 8.281335 13.594106 29 6 0 0.730445 9.170814 12.527612 30 6 0 1.085696 8.685408 11.280077 31 6 0 0.178226 8.775243 14.884797 32 1 0 5.305163 7.926684 0.468053 33 1 0 4.782745 5.062428 3.441045 34 1 0 1.208769 6.315860 3.197533 35 1 0 -0.322785 10.007328 1.701604 36 1 0 2.609462 8.912071 6.611832 37 1 0 1.565897 4.610386 9.952669 38 1 0 1.217405 5.362491 12.014307 39 1 0 0.581423 6.219774 14.224714 40 1 0 0.593912 10.235471 12.683887 41 1 0 1.231410 9.364602 10.447543 42 1 0 4.695955 8.585618 4.955313 43 1 0 5.025396 6.916176 5.490392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044414 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793918 4.937794 4.250108 0.000000 5 H 2.766520 4.447738 4.573941 0.966053 0.000000 6 N 6.839412 5.609377 5.608303 4.199967 4.789699 7 N 6.513644 5.387084 3.607432 4.009778 4.663036 8 N 5.314759 5.451226 3.712496 2.862721 3.644887 9 N 2.599491 7.611132 4.763094 4.200320 4.221982 10 N 9.349519 14.562061 11.585653 11.715982 11.600899 11 C 7.264654 5.457187 4.844325 4.599710 5.189320 12 C 5.574930 5.578732 4.981180 3.041977 3.758340 13 C 4.282065 5.815503 3.000068 2.350456 3.197537 14 C 3.332841 4.913519 2.865214 1.408803 1.947182 15 C 4.526937 3.619690 2.368459 2.463276 2.521468 16 C 5.023664 2.345037 3.635333 2.784940 2.488567 17 C 6.306601 1.340956 4.102605 4.171720 3.818075 18 C 7.043358 2.370151 3.637263 5.062988 4.819827 19 C 6.683115 3.599119 2.371174 4.857606 4.804451 20 C 5.541533 4.087046 1.361266 3.763918 3.875386 21 C 2.813737 5.805951 2.887470 2.392200 2.670268 22 C 1.773148 6.638371 4.201110 2.865219 2.953941 23 C 1.694096 8.362478 6.627783 4.439381 4.342286 24 C 2.558931 8.502458 6.089805 4.897452 4.840101 25 C 3.991686 9.722551 7.087047 6.355653 6.275162 26 C 4.686114 10.801727 8.442611 7.307143 7.196178 27 C 6.063743 11.973180 9.452671 8.645466 8.526673 28 C 6.766694 12.176281 9.302999 9.133316 9.029853 29 C 6.312501 11.236282 8.095366 8.398220 8.321568 30 C 5.002896 9.982757 6.897266 7.014640 6.953411 31 C 8.191109 13.483017 10.544377 10.557654 10.447087 32 H 8.308205 5.747789 5.412496 5.616849 6.145427 33 H 5.014537 5.958681 5.580537 2.736387 3.448437 34 H 4.733125 2.553314 4.532434 2.435159 1.993157 35 H 8.021272 2.603371 4.540904 6.104241 5.796568 36 H 3.761008 6.100444 2.220366 3.374402 3.635079 37 H 2.427599 9.123016 7.695487 5.212373 5.070592 38 H 4.398887 10.842660 8.830577 7.153502 7.031753 39 H 6.753511 12.832511 10.480761 9.432423 9.299180 40 H 7.146531 11.590346 8.223504 9.028039 8.963730 41 H 4.949885 9.308822 5.951845 6.578061 6.548218 42 H 4.945007 6.221272 2.334584 3.301992 4.058879 43 H 3.936802 6.708359 3.895767 2.527644 3.468804 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017949 6.940925 6.044020 0.000000 10 N 15.575966 14.365564 13.544908 7.600331 0.000000 11 C 1.358544 1.319559 2.078146 8.015660 15.527011 12 C 1.317695 2.206789 1.347872 6.809329 14.336744 13 C 3.591906 2.425584 1.438860 4.691792 12.129403 14 C 4.341751 3.388259 2.480089 3.777723 11.368104 15 C 4.474860 3.300373 2.944823 4.634335 12.039738 16 C 4.437259 3.837736 3.545863 5.558530 12.881835 17 C 5.136498 4.459592 4.534887 6.598044 13.661026 18 C 5.853416 4.691749 5.037053 6.836095 13.625054 19 C 5.823278 4.212227 4.584688 6.115826 12.862518 20 C 5.181565 3.488517 3.577058 5.029421 12.086485 21 C 5.770217 4.601875 3.773311 2.380753 9.926272 22 C 6.750614 5.847215 4.862603 1.337731 8.896221 23 C 8.485813 7.990992 6.839180 2.305469 7.769516 24 C 8.884967 8.033611 7.020292 1.343067 6.858938 25 C 10.306206 9.338450 8.381661 2.436502 5.387973 26 C 11.306134 10.506012 9.469056 3.717194 4.829528 27 C 12.623507 11.725360 10.734549 4.856941 3.506740 28 C 13.028525 11.907109 11.033758 5.057763 2.591641 29 C 12.177313 10.895673 10.121415 4.210634 3.510944 30 C 10.808408 9.576049 8.771605 2.826109 4.832438 31 C 14.431951 13.256997 12.414968 6.455606 1.161741 32 H 2.150369 2.097922 3.120157 8.961881 16.437366 33 H 2.148339 3.233173 2.134727 6.601582 14.036577 34 H 4.236340 4.185603 3.656755 5.769382 13.120874 35 H 6.702199 5.604471 6.056179 7.739844 14.258082 36 H 6.277379 4.756738 4.185046 2.555998 9.717102 37 H 9.207347 8.891467 7.687838 3.342600 7.710709 38 H 11.154299 10.566786 9.443495 4.076711 5.629265 39 H 13.424433 12.632393 11.593614 5.821897 3.485341 40 H 12.673344 11.239184 10.571527 4.848521 3.492457 41 H 10.207763 8.825247 8.126125 2.457642 5.653617 42 H 4.201814 2.486910 2.048606 4.798905 12.003056 43 H 3.982993 3.226749 2.077900 4.591163 11.859503 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519507 0.000000 14 C 4.318504 3.263394 1.545909 0.000000 15 C 4.168199 3.763408 2.559355 1.568608 0.000000 16 C 4.316695 3.943871 3.584418 2.569107 1.398084 17 C 4.808771 4.940539 4.730800 3.843481 2.403708 18 C 5.218546 5.711259 5.120461 4.373548 2.804955 19 C 5.039351 5.533996 4.427649 3.841503 2.395858 20 C 4.518435 4.643613 3.158845 2.585827 1.395289 21 C 5.670177 4.648335 2.503248 1.474388 2.423696 22 C 6.838038 5.534476 3.588292 2.569465 3.608405 23 C 8.841072 7.206442 5.661244 4.739432 5.837553 24 C 9.034318 7.626099 5.704482 4.793913 5.750905 25 C 10.395040 9.050560 7.021216 6.159801 7.021395 26 C 11.506861 10.022572 8.140640 7.297847 8.235601 27 C 12.770236 11.344160 9.374433 8.554805 9.427709 28 C 13.031841 11.782039 9.633482 8.835307 9.574969 29 C 12.066968 10.973448 8.713004 7.926763 8.558215 30 C 10.725124 9.603349 7.373430 6.554371 7.229247 31 C 14.404083 13.189660 11.004897 10.228920 10.927373 32 H 1.081415 3.128938 4.447397 5.275512 4.920192 33 H 3.145850 1.080363 2.851798 3.372053 4.157159 34 H 4.448929 3.697203 3.809600 2.792467 2.177750 35 H 6.026426 6.681165 6.197554 5.455218 3.887153 36 H 5.950039 5.257985 2.908321 2.192970 2.668118 37 H 9.670173 7.927721 6.575115 5.685798 6.798400 38 H 11.481778 9.858417 8.182914 7.346978 8.379194 39 H 13.640868 12.131870 10.256029 9.445381 10.363507 40 H 12.454818 11.512215 9.164685 8.418472 8.926209 41 H 10.014491 9.054463 6.734634 5.936260 6.485617 42 H 3.735500 3.333863 1.088347 2.173367 2.829431 43 H 4.103985 2.775296 1.093435 2.149251 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398566 0.000000 19 C 2.760486 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542806 4.680642 4.979681 4.247264 2.984885 22 C 4.480698 5.651766 6.069073 5.452023 4.276505 23 C 6.418341 7.604116 8.199082 7.749020 6.647801 24 C 6.525137 7.606439 7.969414 7.355030 6.287627 25 C 7.826628 8.817433 9.057616 8.385829 7.394658 26 C 8.953131 9.978923 10.311616 9.707408 8.709470 27 C 10.175126 11.137261 11.377341 10.731802 9.789238 28 C 10.408006 11.268913 11.337381 10.602524 9.738870 29 C 9.462483 10.260251 10.214631 9.411071 8.586984 30 C 8.138293 8.994553 9.018945 8.231324 7.339375 31 C 11.766447 12.578720 12.584683 11.832264 11.020276 32 H 4.972389 5.202308 5.463288 5.359566 5.074357 33 H 4.269222 5.409112 6.327390 6.200651 5.229128 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395075 36 H 3.946017 4.866294 4.853966 3.889855 2.678990 37 H 7.272236 8.461079 9.135008 8.757355 7.674920 38 H 9.002277 10.096502 10.568129 10.048977 9.010033 39 H 11.060679 12.046415 12.346492 11.742144 10.789419 40 H 9.875363 10.575260 10.388282 9.524082 8.788847 41 H 7.465905 8.255165 8.166528 7.307417 6.451642 42 H 4.056336 5.017359 5.109306 4.174530 2.919192 43 H 4.449188 5.687920 6.162751 5.478941 4.174432 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802723 2.431944 0.000000 24 C 3.535471 2.226008 1.396034 0.000000 25 C 4.808834 3.604085 2.549289 1.471220 0.000000 26 C 6.029874 4.733226 3.021036 2.508793 1.400763 27 C 7.225063 5.988116 4.404963 3.777583 2.421313 28 C 7.416214 6.330030 5.216784 4.267321 2.796335 29 C 6.467177 5.541776 4.964630 3.756594 2.421122 30 C 5.102332 4.157473 3.788186 2.477821 1.401175 31 C 8.795046 7.743678 6.621621 5.697202 4.226234 32 H 6.596299 7.815539 9.876257 10.024196 11.364639 33 H 4.660703 5.300001 6.660663 7.252899 8.699043 34 H 3.872493 4.589079 6.231394 6.568590 7.936541 35 H 6.003875 7.047184 9.119626 8.855216 9.877787 36 H 1.084980 2.090774 4.467310 3.874961 4.925998 37 H 4.849048 3.494580 1.081306 2.232294 2.938988 38 H 6.215647 4.850981 2.717236 2.745852 2.165299 39 H 8.163028 6.880081 5.062284 4.655100 3.405642 40 H 6.945739 6.181944 5.909905 4.625210 3.405663 41 H 4.464594 3.760680 4.057281 2.663959 2.146320 42 H 2.704341 3.912708 6.134018 5.938009 7.128960 43 H 2.782928 3.517349 5.265002 5.430152 6.742865 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450572 1.429901 2.453109 3.718277 32 H 12.508384 13.754795 13.966918 12.957965 11.630968 33 H 9.558087 10.908740 11.463048 10.764092 9.393859 34 H 8.949021 10.227603 10.601506 9.768824 8.423623 35 H 11.127260 12.144166 12.048415 10.909238 9.771306 36 H 6.254562 7.322579 7.308249 6.212415 4.915867 37 H 2.890859 4.223907 5.270429 5.303377 4.312587 38 H 1.085021 2.130234 3.386305 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873209 3.397792 2.148303 1.084273 42 H 8.332316 9.479958 9.588993 8.567813 7.283307 43 H 7.752670 9.001550 9.359732 8.547073 7.223009 31 32 33 34 35 31 C 0.000000 32 H 15.324753 0.000000 33 H 12.882006 4.161197 0.000000 34 H 11.987607 5.179311 3.795221 0.000000 35 H 13.250118 6.125727 7.317386 4.267364 0.000000 36 H 8.623896 6.781136 5.440294 4.512171 5.823057 37 H 6.602844 10.720909 7.276930 6.976249 10.038634 38 H 4.578918 12.514025 9.289914 8.868172 11.414838 39 H 2.669963 14.644896 11.630911 11.045430 13.114550 40 H 2.673773 13.294848 11.390208 10.282622 11.022836 41 H 4.598453 10.874433 8.956098 7.864984 8.906181 42 H 10.910568 4.576115 3.835806 4.516864 6.147815 43 H 10.733407 5.130623 2.774002 4.492686 7.246598 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612418 2.222039 0.000000 39 H 8.325706 4.670084 2.454650 0.000000 40 H 6.533275 6.328181 4.958126 4.301177 0.000000 41 H 4.100791 4.791591 4.297887 4.957766 2.483154 42 H 2.684041 7.111491 8.504014 10.413855 8.903911 43 H 3.328357 6.098911 7.712081 9.824574 9.077562 41 42 43 41 H 0.000000 42 H 6.540220 0.000000 43 H 6.705405 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179568 0.0584190 0.0553545 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3548780764 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.000035 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2931 549. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 734 624. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000256 -0.000000007 -0.000000058 2 9 -0.000000595 -0.000000182 0.000000297 3 9 -0.000000451 0.000000120 -0.000000101 4 8 -0.000000052 0.000000073 -0.000000050 5 1 -0.000000000 -0.000000009 0.000000026 6 7 -0.000000689 0.000000349 -0.000000422 7 7 -0.000000331 0.000000249 -0.000000254 8 7 -0.000000606 0.000000292 -0.000000263 9 7 0.000000187 -0.000000073 0.000000069 10 7 0.000000857 -0.000000328 0.000000281 11 6 -0.000000575 0.000000370 -0.000000402 12 6 0.000000055 0.000000353 -0.000000262 13 6 -0.000000275 0.000000273 -0.000000292 14 6 -0.000000185 0.000000068 -0.000000029 15 6 -0.000000353 0.000000116 -0.000000038 16 6 -0.000000418 -0.000000060 0.000000089 17 6 -0.000000605 -0.000000099 0.000000181 18 6 -0.000000690 -0.000000181 0.000000166 19 6 -0.000000671 -0.000000030 0.000000111 20 6 -0.000000611 -0.000000012 0.000000164 21 6 -0.000000056 0.000000002 -0.000000028 22 6 0.000000181 0.000000009 -0.000000046 23 6 0.000000545 -0.000000065 0.000000092 24 6 0.000000307 -0.000000082 -0.000000002 25 6 0.000000513 -0.000000155 0.000000113 26 6 0.000000703 -0.000000162 0.000000117 27 6 0.000000828 -0.000000235 0.000000151 28 6 0.000000680 -0.000000231 0.000000196 29 6 0.000000459 -0.000000204 0.000000156 30 6 0.000000389 -0.000000145 0.000000143 31 6 0.000000783 -0.000000283 0.000000240 32 1 -0.000000773 0.000000387 -0.000000365 33 1 -0.000000130 0.000000312 -0.000000326 34 1 -0.000000291 -0.000000043 0.000000078 35 1 -0.000000825 -0.000000198 0.000000315 36 1 -0.000000162 0.000000049 -0.000000053 37 1 0.000000655 -0.000000081 0.000000034 38 1 0.000000810 -0.000000139 0.000000086 39 1 0.000000969 -0.000000234 0.000000168 40 1 0.000000379 -0.000000224 0.000000208 41 1 0.000000207 -0.000000138 0.000000126 42 1 -0.000000317 0.000000269 -0.000000275 43 1 -0.000000101 0.000000308 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000969 RMS 0.000000344 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 0.000000032 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 43 DE= 1.18D-11 DEPred=-4.61D-12 R=-2.56D+00 Trust test=-2.56D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00087 0.00332 0.00447 0.00486 0.00905 Eigenvalues --- 0.01236 0.01510 0.01544 0.01715 0.01796 Eigenvalues --- 0.01833 0.01891 0.01958 0.02032 0.02071 Eigenvalues --- 0.02075 0.02086 0.02138 0.02143 0.02176 Eigenvalues --- 0.02179 0.02188 0.02210 0.02216 0.02241 Eigenvalues --- 0.02298 0.02318 0.02417 0.02489 0.02511 Eigenvalues --- 0.02551 0.03446 0.04210 0.04780 0.04880 Eigenvalues --- 0.05507 0.06157 0.06408 0.07222 0.07433 Eigenvalues --- 0.07928 0.08217 0.09461 0.12670 0.12888 Eigenvalues --- 0.15556 0.15646 0.15807 0.15965 0.15979 Eigenvalues --- 0.15993 0.16002 0.16007 0.16013 0.16118 Eigenvalues --- 0.16241 0.16545 0.19217 0.20952 0.22039 Eigenvalues --- 0.22564 0.22950 0.23358 0.23446 0.23677 Eigenvalues --- 0.23889 0.24439 0.24551 0.24749 0.24904 Eigenvalues --- 0.25058 0.25178 0.25246 0.25865 0.25998 Eigenvalues --- 0.27306 0.28500 0.32105 0.33573 0.34247 Eigenvalues --- 0.34436 0.34701 0.34951 0.35240 0.35327 Eigenvalues --- 0.35366 0.35384 0.35461 0.35543 0.35710 Eigenvalues --- 0.35859 0.35953 0.36403 0.36839 0.39461 Eigenvalues --- 0.40333 0.40706 0.40977 0.41865 0.42469 Eigenvalues --- 0.43444 0.43794 0.44681 0.45518 0.45689 Eigenvalues --- 0.46272 0.46672 0.46832 0.47241 0.49018 Eigenvalues --- 0.49319 0.51193 0.51757 0.52424 0.52623 Eigenvalues --- 0.53066 0.54116 0.54588 0.55805 0.56975 Eigenvalues --- 0.60324 0.66490 1.26795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.26436579D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.67746641D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 0.00000 0.00000 0.00000 0.00000 3.35076 R2 3.20138 0.00000 0.00000 0.00000 0.00000 3.20138 R3 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R4 2.57242 0.00000 0.00000 0.00000 0.00000 2.57242 R5 1.82558 -0.00000 0.00000 0.00000 0.00000 1.82558 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49008 0.00000 0.00000 0.00000 0.00000 2.49008 R9 2.55144 0.00000 0.00000 -0.00000 -0.00000 2.55144 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.54711 0.00000 0.00000 0.00000 0.00000 2.54711 R12 2.71905 0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.52795 0.00000 0.00000 0.00000 0.00000 2.52795 R14 2.53803 -0.00000 0.00000 -0.00000 -0.00000 2.53803 R15 2.19537 0.00000 0.00000 -0.00000 -0.00000 2.19537 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R18 2.92134 0.00000 0.00000 0.00000 0.00000 2.92134 R19 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R20 2.06629 -0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.96424 0.00000 0.00000 0.00000 0.00000 2.96424 R22 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R23 2.64200 0.00000 0.00000 -0.00000 -0.00000 2.64200 R24 2.63671 -0.00000 0.00000 -0.00000 -0.00000 2.63671 R25 2.62124 0.00000 0.00000 0.00000 0.00000 2.62124 R26 2.04753 -0.00000 0.00000 -0.00000 -0.00000 2.04753 R27 2.64291 -0.00000 0.00000 -0.00000 -0.00000 2.64291 R28 2.59548 0.00000 0.00000 0.00000 0.00000 2.59548 R29 2.05746 -0.00000 0.00000 -0.00000 -0.00000 2.05746 R30 2.57703 0.00000 0.00000 0.00000 0.00000 2.57703 R31 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R32 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R33 2.63812 -0.00000 0.00000 -0.00000 -0.00000 2.63812 R34 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R35 2.78020 0.00000 0.00000 -0.00000 -0.00000 2.78020 R36 2.64706 0.00000 0.00000 -0.00000 -0.00000 2.64706 R37 2.64784 0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.61782 -0.00000 0.00000 0.00000 0.00000 2.61782 R39 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04953 -0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.64753 0.00000 0.00000 0.00000 0.00000 2.64753 R43 2.70212 0.00000 0.00000 0.00000 0.00000 2.70212 R44 2.61723 -0.00000 0.00000 0.00000 0.00000 2.61723 R45 2.04977 -0.00000 0.00000 0.00000 0.00000 2.04977 R46 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 A1 1.55421 0.00000 0.00000 0.00000 0.00000 1.55421 A2 1.89750 -0.00000 0.00000 -0.00000 -0.00000 1.89750 A3 1.78653 -0.00000 0.00000 0.00000 0.00000 1.78653 A4 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A5 1.91558 -0.00000 0.00000 -0.00000 -0.00000 1.91558 A6 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A7 2.25807 0.00000 0.00000 0.00000 0.00000 2.25807 A8 1.95948 0.00000 0.00000 -0.00000 -0.00000 1.95948 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.15028 0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A12 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A13 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91160 A18 1.91933 -0.00000 0.00000 -0.00000 -0.00000 1.91933 A19 1.88158 -0.00000 0.00000 -0.00000 -0.00000 1.88158 A20 1.91439 0.00000 0.00000 -0.00000 -0.00000 1.91439 A21 1.83800 -0.00000 0.00000 0.00000 0.00000 1.83800 A22 1.94668 0.00000 0.00000 0.00000 0.00000 1.94668 A23 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A24 1.92891 0.00000 0.00000 -0.00000 -0.00000 1.92891 A25 1.95357 0.00000 0.00000 -0.00000 -0.00000 1.95357 A26 1.84219 -0.00000 0.00000 0.00000 0.00000 1.84219 A27 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A28 2.11843 -0.00000 0.00000 0.00000 0.00000 2.11843 A29 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A30 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A31 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A32 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 A33 2.06880 0.00000 0.00000 -0.00000 -0.00000 2.06880 A34 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A35 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A36 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 A37 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A38 2.15408 -0.00000 0.00000 -0.00000 -0.00000 2.15408 A39 2.13241 0.00000 0.00000 0.00000 0.00000 2.13241 A40 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 A41 2.11107 -0.00000 0.00000 -0.00000 -0.00000 2.11107 A42 2.10378 -0.00000 0.00000 -0.00000 -0.00000 2.10378 A43 2.23121 0.00000 0.00000 -0.00000 -0.00000 2.23121 A44 2.04401 -0.00000 0.00000 0.00000 0.00000 2.04401 A45 2.00785 0.00000 0.00000 0.00000 0.00000 2.00785 A46 1.96540 -0.00000 0.00000 -0.00000 -0.00000 1.96540 A47 2.18979 0.00000 0.00000 0.00000 0.00000 2.18979 A48 2.12684 0.00000 0.00000 -0.00000 -0.00000 2.12684 A49 1.94506 -0.00000 0.00000 -0.00000 -0.00000 1.94506 A50 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A51 2.23666 -0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 2.00056 0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A54 2.19042 -0.00000 0.00000 -0.00000 -0.00000 2.19042 A55 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A56 2.08055 0.00000 0.00000 0.00000 0.00000 2.08055 A57 2.07811 -0.00000 0.00000 0.00000 0.00000 2.07811 A58 2.10668 0.00000 0.00000 -0.00000 -0.00000 2.10668 A59 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A60 2.07094 -0.00000 0.00000 0.00000 0.00000 2.07094 A61 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09060 A62 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A63 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A64 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A65 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A66 2.09641 0.00000 0.00000 -0.00000 -0.00000 2.09641 A67 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A68 2.09077 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10627 0.00000 0.00000 -0.00000 -0.00000 2.10627 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10198 -0.00000 0.00000 0.00000 0.00000 2.10198 A73 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D2 3.08639 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D4 3.12943 0.00000 0.00000 -0.00000 -0.00000 3.12942 D5 -2.88582 -0.00000 0.00000 -0.00000 -0.00000 -2.88582 D6 -0.79290 0.00000 0.00000 -0.00000 -0.00000 -0.79290 D7 1.26886 -0.00000 0.00000 0.00000 0.00000 1.26886 D8 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D9 3.13751 -0.00000 0.00000 -0.00000 -0.00000 3.13751 D10 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00589 D11 3.13453 -0.00000 0.00000 -0.00000 -0.00000 3.13453 D12 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00482 D13 -3.10350 0.00000 0.00000 0.00000 0.00000 -3.10350 D14 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13355 -0.00000 0.00000 -0.00000 -0.00000 -3.13355 D16 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D17 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D18 3.10104 -0.00000 0.00000 -0.00000 -0.00000 3.10104 D19 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D20 1.78462 0.00000 0.00000 0.00000 0.00000 1.78462 D21 -0.32919 0.00000 0.00000 0.00000 0.00000 -0.32918 D22 -2.40821 0.00000 0.00000 0.00000 0.00000 -2.40820 D23 -1.30472 -0.00000 0.00000 0.00000 0.00000 -1.30471 D24 2.86466 -0.00000 0.00000 0.00000 0.00000 2.86467 D25 0.78565 -0.00000 0.00000 0.00000 0.00000 0.78565 D26 0.01000 0.00000 0.00000 0.00000 0.00000 0.01000 D27 -3.08264 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01228 0.00000 0.00000 -0.00000 -0.00000 -0.01228 D29 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D30 1.14398 -0.00000 0.00000 -0.00000 -0.00000 1.14398 D31 -0.96065 -0.00000 0.00000 -0.00000 -0.00000 -0.96065 D32 -3.00859 -0.00000 0.00000 -0.00000 -0.00000 -3.00860 D33 -3.05028 0.00000 0.00000 -0.00000 -0.00000 -3.05028 D34 1.12827 -0.00000 0.00000 -0.00000 -0.00000 1.12827 D35 -0.91967 -0.00000 0.00000 -0.00000 -0.00000 -0.91968 D36 -0.96376 0.00000 0.00000 -0.00000 -0.00000 -0.96376 D37 -3.06839 -0.00000 0.00000 -0.00000 -0.00000 -3.06839 D38 1.16685 -0.00000 0.00000 -0.00000 -0.00000 1.16685 D39 -0.05642 -0.00000 0.00000 -0.00000 -0.00000 -0.05642 D40 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D41 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 D42 -1.09328 -0.00000 0.00000 -0.00000 -0.00000 -1.09328 D43 -2.18576 0.00000 0.00000 -0.00000 -0.00000 -2.18576 D44 1.02213 0.00000 0.00000 -0.00000 -0.00000 1.02212 D45 0.09827 0.00000 0.00000 0.00000 0.00000 0.09828 D46 -3.02620 -0.00000 0.00000 0.00000 0.00000 -3.02620 D47 -1.96281 0.00000 0.00000 0.00001 0.00001 -1.96280 D48 1.19590 0.00000 0.00000 0.00000 0.00000 1.19591 D49 2.22107 0.00000 0.00000 0.00001 0.00001 2.22108 D50 -0.90340 0.00000 0.00000 0.00000 0.00000 -0.90340 D51 -3.10213 0.00000 0.00000 0.00000 0.00000 -3.10213 D52 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D53 -0.02502 0.00000 0.00000 0.00000 0.00000 -0.02502 D54 3.03977 0.00000 0.00000 0.00000 0.00000 3.03977 D55 0.06413 0.00000 0.00000 0.00000 0.00000 0.06413 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01197 0.00000 0.00000 0.00000 0.00000 -3.01197 D58 0.08241 -0.00000 0.00000 -0.00000 -0.00000 0.08240 D59 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D60 -0.06776 0.00000 0.00000 0.00000 0.00000 -0.06776 D61 0.07526 0.00000 0.00000 0.00000 0.00000 0.07526 D62 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D63 -3.10994 -0.00000 0.00000 -0.00000 -0.00000 -3.10994 D64 0.10789 0.00000 0.00000 -0.00000 -0.00000 0.10789 D65 0.10168 -0.00000 0.00000 -0.00000 -0.00000 0.10167 D66 -2.96368 -0.00000 0.00000 -0.00000 -0.00000 -2.96368 D67 -0.04347 0.00000 0.00000 0.00000 0.00000 -0.04347 D68 3.01821 -0.00000 0.00000 0.00000 0.00000 3.01821 D69 3.04514 -0.00000 0.00000 -0.00000 -0.00000 3.04514 D70 -0.04804 0.00000 0.00000 0.00000 0.00000 -0.04804 D71 0.08354 0.00000 0.00000 -0.00000 -0.00000 0.08354 D72 -3.11354 0.00000 0.00000 -0.00000 -0.00000 -3.11354 D73 -3.07487 0.00000 0.00000 0.00000 0.00000 -3.07486 D74 0.01124 0.00000 0.00000 -0.00000 -0.00000 0.01124 D75 0.00900 -0.00000 0.00000 -0.00000 -0.00000 0.00900 D76 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D77 -3.12208 -0.00000 0.00000 0.00001 0.00001 -3.12208 D78 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D79 -3.06000 0.00000 0.00000 0.00005 0.00005 -3.05995 D80 0.08095 0.00000 0.00000 0.00005 0.00005 0.08101 D81 0.09443 0.00000 0.00000 0.00006 0.00006 0.09448 D82 -3.04780 0.00000 0.00000 0.00005 0.00005 -3.04775 D83 -3.13859 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01062 0.00000 0.00000 0.00001 0.00001 0.01063 D85 0.00363 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13034 0.00000 0.00000 0.00001 0.00001 -3.13033 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D89 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D90 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D91 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D92 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D93 3.13277 0.00000 0.00000 -0.00000 -0.00000 3.13277 D94 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D95 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D96 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D97 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13762 D98 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D99 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D100 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D101 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D102 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D103 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D104 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D105 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D106 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-8.352193D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190752 5.343902 7.724498 2 9 0 -0.329441 7.413415 1.480329 3 9 0 2.979701 10.161964 4.814414 4 8 0 2.742698 5.924902 5.047976 5 1 0 1.793264 5.749219 5.016848 6 7 0 5.123512 6.102779 1.592577 7 7 0 4.904826 8.157553 2.514442 8 7 0 4.748800 7.196851 3.450207 9 7 0 1.894985 7.712881 8.752999 10 7 0 -0.120236 9.175073 15.933941 11 6 0 5.127312 7.450648 1.422645 12 6 0 4.877228 5.981659 2.881372 13 6 0 4.435284 7.538666 4.812261 14 6 0 2.942110 7.316138 5.145047 15 6 0 2.031346 8.100128 4.136880 16 6 0 1.214605 7.398315 3.245235 17 6 0 0.449515 8.102266 2.327013 18 6 0 0.413406 9.500360 2.323211 19 6 0 1.258639 10.157755 3.183343 20 6 0 2.072207 9.492246 4.052195 21 6 0 2.592116 7.835283 6.479893 22 6 0 2.219591 7.112607 7.602422 23 6 0 1.741281 5.491678 9.351182 24 6 0 1.635961 6.830639 9.731971 25 6 0 1.261840 7.311125 11.071245 26 6 0 1.077534 6.430505 12.144872 27 6 0 0.721800 6.905799 13.396502 28 6 0 0.545360 8.281331 13.594109 29 6 0 0.730385 9.170806 12.527601 30 6 0 1.085636 8.685402 11.280065 31 6 0 0.178230 8.775238 14.884802 32 1 0 5.305178 7.926661 0.468059 33 1 0 4.782725 5.062413 3.441053 34 1 0 1.208762 6.315876 3.197522 35 1 0 -0.322758 10.007357 1.701590 36 1 0 2.609460 8.912072 6.611833 37 1 0 1.565881 4.610388 9.952667 38 1 0 1.217521 5.362501 12.014333 39 1 0 0.581538 6.219780 14.224742 40 1 0 0.593805 10.235458 12.683867 41 1 0 1.231303 9.364593 10.447520 42 1 0 4.695956 8.585606 4.955316 43 1 0 5.025384 6.916163 5.490399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044424 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793918 4.937795 4.250108 0.000000 5 H 2.766523 4.447740 4.573941 0.966053 0.000000 6 N 6.839403 5.609373 5.608310 4.199964 4.789696 7 N 6.513641 5.387085 3.607443 4.009779 4.663038 8 N 5.314753 5.451225 3.712502 2.862720 3.644887 9 N 2.599491 7.611142 4.763094 4.200319 4.221983 10 N 9.349517 14.562077 11.585656 11.715981 11.600900 11 C 7.264649 5.457185 4.844334 4.599708 5.189320 12 C 5.574922 5.578732 4.981186 3.041975 3.758340 13 C 4.282061 5.815502 3.000070 2.350456 3.197538 14 C 3.332840 4.913519 2.865215 1.408803 1.947182 15 C 4.526942 3.619690 2.368459 2.463276 2.521468 16 C 5.023672 2.345037 3.635333 2.784940 2.488569 17 C 6.306610 1.340956 4.102605 4.171720 3.818077 18 C 7.043366 2.370151 3.637263 5.062988 4.819829 19 C 6.683121 3.599119 2.371174 4.857606 4.804452 20 C 5.541536 4.087046 1.361266 3.763918 3.875386 21 C 2.813737 5.805955 2.887470 2.392199 2.670268 22 C 1.773148 6.638379 4.201110 2.865218 2.953942 23 C 1.694096 8.362493 6.627783 4.439380 4.342290 24 C 2.558931 8.502472 6.089805 4.897452 4.840103 25 C 3.991686 9.722567 7.087048 6.355652 6.275164 26 C 4.686114 10.801767 8.442608 7.307143 7.196190 27 C 6.063742 11.973219 9.452669 8.645465 8.526683 28 C 6.766693 12.176298 9.303001 9.133315 9.029854 29 C 6.312500 11.236275 8.095373 8.398219 8.321561 30 C 5.002895 9.982747 6.897272 7.014638 6.953402 31 C 8.191108 13.483033 10.544380 10.557653 10.447088 32 H 8.308201 5.747786 5.412506 5.616848 6.145427 33 H 5.014526 5.958681 5.580540 2.736384 3.448436 34 H 4.733133 2.553314 4.532434 2.435159 1.993160 35 H 8.021282 2.603371 4.540904 6.104241 5.796570 36 H 3.761008 6.100446 2.220365 3.374401 3.635078 37 H 2.427600 9.123032 7.695487 5.212373 5.070596 38 H 4.398886 10.842720 8.830569 7.153501 7.031772 39 H 6.753510 12.832565 10.480757 9.432423 9.299195 40 H 7.146530 11.590322 8.223514 9.028037 8.963717 41 H 4.949883 9.308788 5.951855 6.578059 6.548201 42 H 4.945004 6.221268 2.334585 3.301992 4.058879 43 H 3.936794 6.708359 3.895767 2.527645 3.468805 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017946 6.940927 6.044018 0.000000 10 N 15.575962 14.365568 13.544906 7.600332 0.000000 11 C 1.358544 1.319559 2.078147 8.015660 15.527012 12 C 1.317695 2.206788 1.347872 6.809324 14.336739 13 C 3.591906 2.425584 1.438860 4.691789 12.129401 14 C 4.341751 3.388262 2.480089 3.777723 11.368105 15 C 4.474861 3.300378 2.944824 4.634340 12.039744 16 C 4.437257 3.837738 3.545862 5.558537 12.881845 17 C 5.136497 4.459595 4.534887 6.598053 13.661040 18 C 5.853416 4.691754 5.037055 6.836105 13.625070 19 C 5.823282 4.212234 4.584691 6.115833 12.862531 20 C 5.181570 3.488526 3.577063 5.029424 12.086492 21 C 5.770216 4.601878 3.773311 2.380753 9.926274 22 C 6.750610 5.847216 4.862600 1.337732 8.896222 23 C 8.485804 7.990989 6.839173 2.305470 7.769515 24 C 8.884961 8.033610 7.020287 1.343067 6.858938 25 C 10.306200 9.338450 8.381656 2.436502 5.387972 26 C 11.306117 10.506000 9.469038 3.717192 4.829528 27 C 12.623492 11.725349 10.734534 4.856940 3.506740 28 C 13.028520 11.907111 11.033755 5.057763 2.591641 29 C 12.177319 10.895686 10.121424 4.210636 3.510944 30 C 10.808414 9.576063 8.771615 2.826112 4.832438 31 C 14.431947 13.256999 12.414965 6.455606 1.161741 32 H 2.150369 2.097922 3.120158 8.961883 16.437370 33 H 2.148339 3.233172 2.134727 6.601575 14.036568 34 H 4.236334 4.185601 3.656752 5.769389 13.120884 35 H 6.702199 5.604475 6.056179 7.739856 14.258103 36 H 6.277381 4.756744 4.185049 2.555998 9.717104 37 H 9.207338 8.891463 7.687831 3.342600 7.710705 38 H 11.154271 10.566761 9.443464 4.076707 5.629265 39 H 13.424411 12.632375 11.593591 5.821896 3.485341 40 H 12.673357 11.239207 10.571546 4.848524 3.492457 41 H 10.207779 8.825273 8.126148 2.457647 5.653617 42 H 4.201815 2.486910 2.048606 4.798904 12.003057 43 H 3.982994 3.226748 2.077900 4.591156 11.859496 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519507 0.000000 14 C 4.318505 3.263394 1.545909 0.000000 15 C 4.168202 3.763411 2.559355 1.568609 0.000000 16 C 4.316695 3.943871 3.584417 2.569108 1.398084 17 C 4.808771 4.940540 4.730799 3.843481 2.403709 18 C 5.218549 5.711261 5.120460 4.373549 2.804955 19 C 5.039357 5.534000 4.427649 3.841503 2.395858 20 C 4.518442 4.643618 3.158846 2.585827 1.395289 21 C 5.670179 4.648334 2.503248 1.474388 2.423698 22 C 6.838037 5.534472 3.588289 2.569464 3.608409 23 C 8.841067 7.206433 5.661238 4.739432 5.837559 24 C 9.034315 7.626092 5.704477 4.793913 5.750910 25 C 10.395038 9.050553 7.021211 6.159801 7.021401 26 C 11.506848 10.022553 8.140620 7.297845 8.235613 27 C 12.770225 11.344142 9.374417 8.554803 9.427721 28 C 13.031841 11.782033 9.633479 8.835307 9.574976 29 C 12.066978 10.973454 8.713015 7.926766 8.558215 30 C 10.725134 9.603355 7.373442 6.554374 7.229246 31 C 14.404084 13.189654 11.004894 10.228921 10.927380 32 H 1.081415 3.128938 4.447397 5.275514 4.920195 33 H 3.145850 1.080363 2.851798 3.372052 4.157159 34 H 4.448925 3.697200 3.809598 2.792467 2.177750 35 H 6.026428 6.681166 6.197553 5.455219 3.887153 36 H 5.950043 5.257987 2.908322 2.192970 2.668119 37 H 9.670168 7.927711 6.575109 5.685798 6.798406 38 H 11.481754 9.858386 8.182880 7.346971 8.379211 39 H 13.640850 12.131846 10.256004 9.445378 10.363523 40 H 12.454837 11.512229 9.164706 8.418477 8.926205 41 H 10.014512 9.054480 6.734661 5.936265 6.485608 42 H 3.735501 3.333863 1.088347 2.173367 2.829430 43 H 4.103985 2.775296 1.093435 2.149251 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398565 0.000000 19 C 2.760485 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542808 4.680645 4.979685 4.247267 2.984886 22 C 4.480704 5.651773 6.069080 5.452028 4.276507 23 C 6.418352 7.604130 8.199095 7.749029 6.647805 24 C 6.525147 7.606451 7.969427 7.355039 6.287632 25 C 7.826638 8.817447 9.057631 8.385839 7.394663 26 C 8.953155 9.978956 10.311649 9.707429 8.709481 27 C 10.175149 11.137292 11.377373 10.731823 9.789248 28 C 10.408016 11.268927 11.337397 10.602536 9.738876 29 C 9.462479 10.260247 10.214629 9.411072 8.586985 30 C 8.138288 8.994546 9.018940 8.231322 7.339375 31 C 11.766457 12.578734 12.584700 11.832277 11.020282 32 H 4.972388 5.202308 5.463291 5.359573 5.074365 33 H 4.269222 5.409113 6.327392 6.200653 5.229131 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395076 36 H 3.946018 4.866295 4.853968 3.889856 2.678990 37 H 7.272247 8.461093 9.135022 8.757364 7.674925 38 H 9.002312 10.096550 10.568175 10.049006 9.010045 39 H 11.060710 12.046458 12.346535 11.742172 10.789432 40 H 9.875351 10.575243 10.388267 9.524074 8.788845 41 H 7.465885 8.255138 8.166504 7.307402 6.451636 42 H 4.056334 5.017356 5.109303 4.174528 2.919191 43 H 4.449188 5.687920 6.162751 5.478941 4.174432 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802723 2.431944 0.000000 24 C 3.535471 2.226007 1.396034 0.000000 25 C 4.808834 3.604085 2.549288 1.471220 0.000000 26 C 6.029871 4.733224 3.021037 2.508793 1.400763 27 C 7.225061 5.988115 4.404963 3.777582 2.421313 28 C 7.416215 6.330030 5.216783 4.267321 2.796335 29 C 6.467181 5.541778 4.964628 3.756593 2.421122 30 C 5.102336 4.157475 3.788184 2.477821 1.401175 31 C 8.795047 7.743678 6.621619 5.697202 4.226234 32 H 6.596302 7.815539 9.876253 10.024194 11.364638 33 H 4.660700 5.299994 6.660651 7.252889 8.699032 34 H 3.872496 4.589084 6.231405 6.568599 7.936551 35 H 6.003879 7.047193 9.119642 8.855232 9.877805 36 H 1.084980 2.090774 4.467310 3.874961 4.925999 37 H 4.849048 3.494580 1.081306 2.232293 2.938986 38 H 6.215641 4.850977 2.717238 2.745851 2.165299 39 H 8.163024 6.880079 5.062285 4.655100 3.405642 40 H 6.945745 6.181946 5.909902 4.625210 3.405663 41 H 4.464602 3.760683 4.057278 2.663959 2.146320 42 H 2.704341 3.912707 6.134014 5.938005 7.128957 43 H 2.782925 3.517343 5.264991 5.430141 6.742855 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450573 1.429901 2.453109 3.718277 32 H 12.508373 13.754786 13.966919 12.957977 11.630980 33 H 9.558064 10.908719 11.463038 10.764093 9.393861 34 H 8.949046 10.227626 10.601516 9.768820 8.423617 35 H 11.127301 12.144206 12.048435 10.909236 9.771301 36 H 6.254558 7.322577 7.308251 6.212421 4.915874 37 H 2.890860 4.223906 5.270426 5.303372 4.312582 38 H 1.085021 2.130235 3.386306 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148309 41 H 3.393157 3.873210 3.397792 2.148303 1.084273 42 H 8.332296 9.479941 9.588993 8.567830 7.283325 43 H 7.752637 9.001522 9.359723 8.547083 7.223022 31 32 33 34 35 31 C 0.000000 32 H 15.324756 0.000000 33 H 12.881996 4.161197 0.000000 34 H 11.987617 5.179307 3.795218 0.000000 35 H 13.250139 6.125729 7.317387 4.267364 0.000000 36 H 8.623898 6.781141 5.440293 4.512172 5.823060 37 H 6.602840 10.720904 7.276918 6.976260 10.038650 38 H 4.578918 12.514003 9.289879 8.868210 11.414894 39 H 2.669963 14.644881 11.630882 11.045462 13.114604 40 H 2.673773 13.294868 11.390217 10.282608 11.022818 41 H 4.598453 10.874454 8.956111 7.864964 8.906152 42 H 10.910568 4.576115 3.835806 4.516861 6.147812 43 H 10.733399 5.130623 2.774003 4.492686 7.246597 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612409 2.222047 0.000000 39 H 8.325701 4.670086 2.454651 0.000000 40 H 6.533285 6.328175 4.958126 4.301177 0.000000 41 H 4.100804 4.791585 4.297887 4.957766 2.483154 42 H 2.684044 7.111487 8.503978 10.413829 8.903940 43 H 3.328356 6.098901 7.712029 9.824534 9.077587 41 42 43 41 H 0.000000 42 H 6.540256 0.000000 43 H 6.705439 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179569 0.0584191 0.0553544 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3544941935 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= -0.000050 0.000029 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 4.40D-15 for 1709 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2818 1251. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000375 -0.000000046 -0.000000036 2 9 -0.000000582 -0.000000185 0.000000286 3 9 -0.000000518 0.000000096 -0.000000031 4 8 -0.000000124 0.000000017 -0.000000126 5 1 0.000000034 -0.000000014 0.000000035 6 7 -0.000000280 0.000000321 -0.000000269 7 7 -0.000000756 0.000000371 -0.000000357 8 7 -0.000000160 0.000000297 -0.000000307 9 7 0.000000208 -0.000000039 -0.000000046 10 7 0.000000856 -0.000000325 0.000000290 11 6 -0.000000601 0.000000400 -0.000000281 12 6 -0.000000563 0.000000271 -0.000000391 13 6 -0.000000183 0.000000233 -0.000000242 14 6 -0.000000083 0.000000151 -0.000000150 15 6 -0.000000390 -0.000000016 0.000000086 16 6 -0.000000386 -0.000000058 0.000000114 17 6 -0.000000562 -0.000000199 0.000000180 18 6 -0.000000725 -0.000000062 0.000000265 19 6 -0.000000640 -0.000000042 0.000000165 20 6 -0.000000496 0.000000028 -0.000000096 21 6 -0.000000117 0.000000114 -0.000000057 22 6 0.000000062 0.000000041 0.000000044 23 6 0.000000439 -0.000000059 0.000000008 24 6 0.000000474 -0.000000101 0.000000090 25 6 0.000000479 -0.000000135 0.000000092 26 6 0.000000714 -0.000000178 0.000000128 27 6 0.000000778 -0.000000203 0.000000165 28 6 0.000000678 -0.000000220 0.000000216 29 6 0.000000492 -0.000000211 0.000000191 30 6 0.000000362 -0.000000124 0.000000155 31 6 0.000000807 -0.000000314 0.000000154 32 1 -0.000000755 0.000000384 -0.000000336 33 1 -0.000000142 0.000000309 -0.000000329 34 1 -0.000000286 -0.000000062 0.000000111 35 1 -0.000000838 -0.000000193 0.000000304 36 1 -0.000000160 0.000000035 -0.000000031 37 1 0.000000633 -0.000000101 0.000000036 38 1 0.000000793 -0.000000152 0.000000084 39 1 0.000000966 -0.000000238 0.000000146 40 1 0.000000393 -0.000000233 0.000000197 41 1 0.000000230 -0.000000133 0.000000133 42 1 -0.000000323 0.000000264 -0.000000268 43 1 -0.000000102 0.000000311 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000966 RMS 0.000000343 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 0.000000028 Search for a local minimum. Step number 44 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 44 DE= 1.36D-11 DEPred=-8.35D-12 R=-1.63D+00 Trust test=-1.63D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00082 0.00331 0.00463 0.00483 0.00908 Eigenvalues --- 0.01235 0.01512 0.01543 0.01710 0.01796 Eigenvalues --- 0.01836 0.01884 0.01964 0.02032 0.02066 Eigenvalues --- 0.02074 0.02075 0.02138 0.02143 0.02172 Eigenvalues --- 0.02179 0.02186 0.02210 0.02216 0.02232 Eigenvalues --- 0.02298 0.02315 0.02422 0.02489 0.02511 Eigenvalues --- 0.02552 0.03432 0.04235 0.04788 0.04879 Eigenvalues --- 0.05507 0.06158 0.06410 0.07247 0.07448 Eigenvalues --- 0.07923 0.08218 0.09465 0.12683 0.12903 Eigenvalues --- 0.15563 0.15649 0.15810 0.15966 0.15980 Eigenvalues --- 0.15993 0.16002 0.16007 0.16014 0.16117 Eigenvalues --- 0.16240 0.16545 0.19223 0.20936 0.22040 Eigenvalues --- 0.22563 0.22953 0.23370 0.23428 0.23677 Eigenvalues --- 0.23883 0.24446 0.24559 0.24743 0.24905 Eigenvalues --- 0.25058 0.25183 0.25241 0.25863 0.25978 Eigenvalues --- 0.27325 0.28534 0.32104 0.33570 0.34256 Eigenvalues --- 0.34444 0.34702 0.34951 0.35240 0.35327 Eigenvalues --- 0.35367 0.35388 0.35461 0.35544 0.35711 Eigenvalues --- 0.35858 0.35951 0.36420 0.36845 0.39475 Eigenvalues --- 0.40376 0.40743 0.40992 0.41873 0.42469 Eigenvalues --- 0.43467 0.43817 0.44684 0.45518 0.45684 Eigenvalues --- 0.46268 0.46669 0.46831 0.47227 0.49045 Eigenvalues --- 0.49288 0.51141 0.51754 0.52426 0.52672 Eigenvalues --- 0.53119 0.54135 0.54604 0.55831 0.56968 Eigenvalues --- 0.60327 0.66569 1.26798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.37819462D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.15042735D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 0.00000 0.00000 0.00000 0.00000 3.35076 R2 3.20138 0.00000 0.00000 -0.00000 -0.00000 3.20138 R3 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R4 2.57242 -0.00000 0.00000 -0.00000 -0.00000 2.57242 R5 1.82558 -0.00000 0.00000 -0.00000 -0.00000 1.82558 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49008 -0.00000 0.00000 -0.00000 -0.00000 2.49008 R9 2.55144 -0.00000 0.00000 0.00000 0.00000 2.55144 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.54711 0.00000 0.00000 -0.00000 -0.00000 2.54711 R12 2.71905 -0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.52795 -0.00000 0.00000 -0.00000 -0.00000 2.52795 R14 2.53803 0.00000 0.00000 0.00000 0.00000 2.53803 R15 2.19537 0.00000 0.00000 0.00000 0.00000 2.19537 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R18 2.92134 -0.00000 0.00000 -0.00000 -0.00000 2.92134 R19 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.96424 -0.00000 0.00000 -0.00000 -0.00000 2.96424 R22 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R23 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R24 2.63671 -0.00000 0.00000 0.00000 0.00000 2.63671 R25 2.62124 -0.00000 0.00000 -0.00000 -0.00000 2.62124 R26 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R27 2.64291 0.00000 0.00000 0.00000 0.00000 2.64291 R28 2.59548 0.00000 0.00000 -0.00000 -0.00000 2.59548 R29 2.05746 0.00000 0.00000 0.00000 0.00000 2.05746 R30 2.57703 -0.00000 0.00000 -0.00000 -0.00000 2.57703 R31 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R32 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R33 2.63812 0.00000 0.00000 0.00000 0.00000 2.63812 R34 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R35 2.78020 0.00000 0.00000 0.00000 0.00000 2.78020 R36 2.64706 0.00000 0.00000 0.00000 0.00000 2.64706 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.61782 -0.00000 0.00000 -0.00000 -0.00000 2.61782 R39 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.64753 -0.00000 0.00000 -0.00000 -0.00000 2.64753 R43 2.70212 -0.00000 0.00000 -0.00000 -0.00000 2.70212 R44 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R45 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 A1 1.55421 -0.00000 0.00000 -0.00000 -0.00000 1.55421 A2 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A3 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A4 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A5 1.91558 0.00000 0.00000 0.00000 0.00000 1.91558 A6 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A7 2.25807 -0.00000 0.00000 -0.00000 -0.00000 2.25807 A8 1.95948 -0.00000 0.00000 0.00000 0.00000 1.95948 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.15028 -0.00000 0.00000 -0.00000 -0.00000 2.15028 A11 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A12 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A13 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.91160 0.00000 0.00000 0.00000 0.00000 1.91161 A18 1.91933 0.00000 0.00000 0.00000 0.00000 1.91933 A19 1.88158 0.00000 0.00000 0.00000 0.00000 1.88158 A20 1.91439 -0.00000 0.00000 0.00000 0.00000 1.91439 A21 1.83800 -0.00000 0.00000 -0.00000 -0.00000 1.83800 A22 1.94668 -0.00000 0.00000 -0.00000 -0.00000 1.94668 A23 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A24 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A25 1.95357 0.00000 0.00000 0.00000 0.00000 1.95357 A26 1.84219 -0.00000 0.00000 -0.00000 -0.00000 1.84219 A27 2.09232 -0.00000 0.00000 0.00000 0.00000 2.09232 A28 2.11843 0.00000 0.00000 -0.00000 -0.00000 2.11843 A29 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A30 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A31 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A32 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 A33 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 A34 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A35 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A36 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 A37 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07661 A38 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A39 2.13241 -0.00000 0.00000 -0.00000 -0.00000 2.13241 A40 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06735 A41 2.11107 0.00000 0.00000 0.00000 0.00000 2.11107 A42 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A43 2.23121 -0.00000 0.00000 0.00000 0.00000 2.23121 A44 2.04401 0.00000 0.00000 -0.00000 -0.00000 2.04401 A45 2.00785 0.00000 0.00000 -0.00000 -0.00000 2.00785 A46 1.96540 0.00000 0.00000 0.00000 0.00000 1.96540 A47 2.18979 -0.00000 0.00000 -0.00000 -0.00000 2.18979 A48 2.12684 -0.00000 0.00000 0.00000 0.00000 2.12684 A49 1.94506 0.00000 0.00000 0.00000 0.00000 1.94506 A50 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A51 2.23666 0.00000 0.00000 0.00000 0.00000 2.23666 A52 2.00057 -0.00000 0.00000 -0.00000 -0.00000 2.00057 A53 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A54 2.19042 0.00000 0.00000 0.00000 0.00000 2.19042 A55 2.12452 -0.00000 0.00000 0.00000 0.00000 2.12452 A56 2.08055 0.00000 0.00000 -0.00000 -0.00000 2.08055 A57 2.07811 0.00000 0.00000 -0.00000 -0.00000 2.07811 A58 2.10668 -0.00000 0.00000 0.00000 0.00000 2.10668 A59 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A60 2.07094 0.00000 0.00000 -0.00000 -0.00000 2.07094 A61 2.09060 -0.00000 0.00000 0.00000 0.00000 2.09060 A62 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A63 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A64 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A65 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A66 2.09641 -0.00000 0.00000 0.00000 0.00000 2.09641 A67 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A68 2.09076 0.00000 0.00000 0.00000 0.00000 2.09077 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10627 -0.00000 0.00000 0.00000 0.00000 2.10627 A71 2.07493 0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A73 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D4 3.12942 -0.00000 0.00000 0.00000 0.00000 3.12942 D5 -2.88582 -0.00000 0.00000 -0.00000 -0.00000 -2.88582 D6 -0.79290 0.00000 0.00000 0.00000 0.00000 -0.79290 D7 1.26886 -0.00000 0.00000 -0.00000 -0.00000 1.26885 D8 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D9 3.13751 0.00000 0.00000 0.00000 0.00000 3.13751 D10 -0.00589 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D11 3.13453 0.00000 0.00000 0.00000 0.00000 3.13453 D12 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D13 -3.10350 -0.00000 0.00000 -0.00000 -0.00000 -3.10350 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00115 D15 -3.13355 0.00000 0.00000 0.00000 0.00000 -3.13355 D16 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D17 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D18 3.10104 0.00000 0.00000 0.00000 0.00000 3.10104 D19 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D20 1.78462 -0.00000 0.00000 -0.00000 -0.00000 1.78462 D21 -0.32918 -0.00000 0.00000 -0.00000 -0.00000 -0.32919 D22 -2.40820 -0.00000 0.00000 -0.00000 -0.00000 -2.40821 D23 -1.30471 0.00000 0.00000 -0.00000 -0.00000 -1.30472 D24 2.86467 0.00000 0.00000 -0.00000 -0.00000 2.86466 D25 0.78565 0.00000 0.00000 -0.00000 -0.00000 0.78565 D26 0.01000 -0.00000 0.00000 -0.00000 -0.00000 0.01000 D27 -3.08264 -0.00000 0.00000 -0.00000 -0.00000 -3.08264 D28 -0.01228 -0.00000 0.00000 0.00000 0.00000 -0.01228 D29 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D30 1.14398 0.00000 0.00000 0.00000 0.00000 1.14398 D31 -0.96065 0.00000 0.00000 0.00000 0.00000 -0.96065 D32 -3.00860 0.00000 0.00000 0.00000 0.00000 -3.00859 D33 -3.05028 -0.00000 0.00000 0.00000 0.00000 -3.05028 D34 1.12827 -0.00000 0.00000 0.00000 0.00000 1.12827 D35 -0.91968 0.00000 0.00000 0.00000 0.00000 -0.91967 D36 -0.96376 -0.00000 0.00000 0.00000 0.00000 -0.96376 D37 -3.06839 0.00000 0.00000 0.00000 0.00000 -3.06839 D38 1.16685 0.00000 0.00000 0.00000 0.00000 1.16685 D39 -0.05642 0.00000 0.00000 0.00000 0.00000 -0.05642 D40 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D41 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 D42 -1.09328 0.00000 0.00000 0.00000 0.00000 -1.09328 D43 -2.18576 0.00000 0.00000 0.00000 0.00000 -2.18576 D44 1.02212 0.00000 0.00000 0.00000 0.00000 1.02213 D45 0.09828 -0.00000 0.00000 -0.00000 -0.00000 0.09828 D46 -3.02620 0.00000 0.00000 -0.00000 -0.00000 -3.02620 D47 -1.96280 -0.00000 0.00000 -0.00000 -0.00000 -1.96280 D48 1.19591 -0.00000 0.00000 -0.00000 -0.00000 1.19590 D49 2.22108 -0.00000 0.00000 -0.00000 -0.00000 2.22107 D50 -0.90340 -0.00000 0.00000 -0.00000 -0.00000 -0.90340 D51 -3.10213 -0.00000 0.00000 -0.00000 -0.00000 -3.10213 D52 -0.03734 0.00000 0.00000 -0.00000 -0.00000 -0.03734 D53 -0.02502 -0.00000 0.00000 -0.00000 -0.00000 -0.02502 D54 3.03977 -0.00000 0.00000 -0.00000 -0.00000 3.03977 D55 0.06413 -0.00000 0.00000 -0.00000 -0.00000 0.06413 D56 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01197 -0.00000 0.00000 -0.00000 -0.00000 -3.01197 D58 0.08240 0.00000 0.00000 0.00000 0.00000 0.08241 D59 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D60 -0.06776 -0.00000 0.00000 -0.00000 -0.00000 -0.06776 D61 0.07526 -0.00000 0.00000 -0.00000 -0.00000 0.07526 D62 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D63 -3.10994 0.00000 0.00000 0.00000 0.00000 -3.10994 D64 0.10789 -0.00000 0.00000 0.00000 0.00000 0.10789 D65 0.10167 0.00000 0.00000 0.00000 0.00000 0.10167 D66 -2.96368 0.00000 0.00000 0.00000 0.00000 -2.96368 D67 -0.04347 -0.00000 0.00000 -0.00000 -0.00000 -0.04347 D68 3.01821 0.00000 0.00000 -0.00000 -0.00000 3.01821 D69 3.04514 0.00000 0.00000 0.00000 0.00000 3.04514 D70 -0.04804 -0.00000 0.00000 -0.00000 -0.00000 -0.04804 D71 0.08354 -0.00000 0.00000 0.00000 0.00000 0.08354 D72 -3.11354 -0.00000 0.00000 0.00000 0.00000 -3.11354 D73 -3.07486 -0.00000 0.00000 0.00000 0.00000 -3.07486 D74 0.01124 -0.00000 0.00000 0.00000 0.00000 0.01124 D75 0.00900 0.00000 0.00000 0.00000 0.00000 0.00900 D76 3.13834 0.00000 0.00000 0.00000 0.00000 3.13835 D77 -3.12208 0.00000 0.00000 -0.00000 -0.00000 -3.12208 D78 0.00727 -0.00000 0.00000 -0.00000 -0.00000 0.00727 D79 -3.05995 -0.00000 0.00000 -0.00004 -0.00004 -3.05999 D80 0.08101 -0.00000 0.00000 -0.00004 -0.00004 0.08097 D81 0.09448 -0.00000 0.00000 -0.00004 -0.00004 0.09444 D82 -3.04775 -0.00000 0.00000 -0.00004 -0.00004 -3.04778 D83 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D84 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01062 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.13033 -0.00000 0.00000 -0.00000 -0.00000 -3.13034 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D89 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00332 D90 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D91 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D92 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D93 3.13277 -0.00000 0.00000 0.00000 0.00000 3.13277 D94 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00613 D95 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00129 D96 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D97 3.13762 0.00000 0.00000 0.00000 0.00000 3.13763 D98 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D99 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D100 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D101 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D102 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D103 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D104 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D105 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D106 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.155358D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190764 5.343901 7.724501 2 9 0 -0.329448 7.413395 1.480342 3 9 0 2.979695 10.161962 4.814411 4 8 0 2.742711 5.924899 5.047978 5 1 0 1.793278 5.749212 5.016852 6 7 0 5.123517 6.102794 1.592571 7 7 0 4.904817 8.157565 2.514438 8 7 0 4.748802 7.196861 3.450203 9 7 0 1.894989 7.712880 8.752999 10 7 0 -0.120241 9.175078 15.933936 11 6 0 5.127306 7.450663 1.422640 12 6 0 4.877235 5.981670 2.881366 13 6 0 4.435289 7.538672 4.812258 14 6 0 2.942117 7.316137 5.145048 15 6 0 2.031346 8.100122 4.136883 16 6 0 1.214604 7.398304 3.245242 17 6 0 0.449508 8.102251 2.327022 18 6 0 0.413393 9.500345 2.323220 19 6 0 1.258627 10.157744 3.183347 20 6 0 2.072202 9.492239 4.052195 21 6 0 2.592122 7.835282 6.479893 22 6 0 2.219598 7.112606 7.602423 23 6 0 1.741288 5.491677 9.351183 24 6 0 1.635964 6.830639 9.731971 25 6 0 1.261840 7.311126 11.071243 26 6 0 1.077491 6.430503 12.144861 27 6 0 0.721755 6.905798 13.396490 28 6 0 0.545357 8.281334 13.594106 29 6 0 0.730425 9.170812 12.527607 30 6 0 1.085676 8.685407 11.280073 31 6 0 0.178226 8.775242 14.884798 32 1 0 5.305166 7.926678 0.468055 33 1 0 4.782739 5.062423 3.441045 34 1 0 1.208766 6.315865 3.197531 35 1 0 -0.322777 10.007338 1.701602 36 1 0 2.609463 8.912071 6.611832 37 1 0 1.565892 4.610387 9.952669 38 1 0 1.217442 5.362494 12.014315 39 1 0 0.581459 6.219776 14.224723 40 1 0 0.593877 10.235467 12.683880 41 1 0 1.231375 9.364599 10.447535 42 1 0 4.695956 8.585613 4.955314 43 1 0 5.025393 6.916170 5.490394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044416 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793918 4.937795 4.250108 0.000000 5 H 2.766520 4.447739 4.573941 0.966053 0.000000 6 N 6.839410 5.609377 5.608304 4.199967 4.789699 7 N 6.513643 5.387084 3.607433 4.009778 4.663037 8 N 5.314757 5.451226 3.712496 2.862721 3.644887 9 N 2.599491 7.611133 4.763094 4.200320 4.221982 10 N 9.349518 14.562063 11.585654 11.715982 11.600898 11 C 7.264653 5.457187 4.844325 4.599709 5.189320 12 C 5.574929 5.578732 4.981180 3.041976 3.758341 13 C 4.282064 5.815503 3.000068 2.350456 3.197538 14 C 3.332840 4.913519 2.865214 1.408803 1.947182 15 C 4.526938 3.619690 2.368458 2.463276 2.521468 16 C 5.023666 2.345037 3.635333 2.784940 2.488568 17 C 6.306604 1.340956 4.102605 4.171720 3.818075 18 C 7.043360 2.370151 3.637263 5.062988 4.819828 19 C 6.683117 3.599119 2.371174 4.857606 4.804452 20 C 5.541534 4.087046 1.361266 3.763918 3.875386 21 C 2.813738 5.805952 2.887470 2.392200 2.670268 22 C 1.773148 6.638372 4.201110 2.865219 2.953941 23 C 1.694096 8.362481 6.627783 4.439381 4.342286 24 C 2.558931 8.502460 6.089805 4.897452 4.840101 25 C 3.991686 9.722554 7.087048 6.355653 6.275162 26 C 4.686114 10.801737 8.442610 7.307143 7.196181 27 C 6.063742 11.973190 9.452671 8.645466 8.526675 28 C 6.766694 12.176284 9.303000 9.133315 9.029852 29 C 6.312501 11.236277 8.095369 8.398220 8.321565 30 C 5.002896 9.982751 6.897268 7.014639 6.953407 31 C 8.191109 13.483019 10.544378 10.557654 10.447086 32 H 8.308204 5.747788 5.412497 5.616849 6.145427 33 H 5.014535 5.958682 5.580537 2.736387 3.448438 34 H 4.733127 2.553314 4.532434 2.435159 1.993158 35 H 8.021274 2.603371 4.540904 6.104241 5.796569 36 H 3.761008 6.100444 2.220366 3.374402 3.635079 37 H 2.427599 9.123020 7.695487 5.212373 5.070593 38 H 4.398887 10.842677 8.830574 7.153502 7.031758 39 H 6.753510 12.832526 10.480760 9.432423 9.299184 40 H 7.146531 11.590336 8.223507 9.028038 8.963725 41 H 4.949884 9.308809 5.951848 6.578061 6.548212 42 H 4.945006 6.221272 2.334584 3.301992 4.058879 43 H 3.936799 6.708359 3.895766 2.527644 3.468804 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017949 6.940925 6.044019 0.000000 10 N 15.575965 14.365565 13.544908 7.600331 0.000000 11 C 1.358544 1.319559 2.078146 8.015659 15.527011 12 C 1.317695 2.206788 1.347872 6.809328 14.336743 13 C 3.591906 2.425584 1.438860 4.691792 12.129403 14 C 4.341751 3.388259 2.480089 3.777723 11.368105 15 C 4.474860 3.300373 2.944823 4.634336 12.039739 16 C 4.437259 3.837736 3.545863 5.558531 12.881836 17 C 5.136498 4.459592 4.534887 6.598046 13.661028 18 C 5.853416 4.691749 5.037053 6.836097 13.625056 19 C 5.823278 4.212227 4.584688 6.115827 12.862521 20 C 5.181565 3.488518 3.577058 5.029421 12.086487 21 C 5.770217 4.601875 3.773311 2.380753 9.926273 22 C 6.750614 5.847215 4.862602 1.337732 8.896221 23 C 8.485811 7.990991 6.839178 2.305470 7.769516 24 C 8.884966 8.033611 7.020291 1.343067 6.858938 25 C 10.306204 9.338450 8.381660 2.436502 5.387972 26 C 11.306129 10.506008 9.469050 3.717193 4.829528 27 C 12.623503 11.725356 10.734545 4.856941 3.506740 28 C 13.028524 11.907109 11.033758 5.057763 2.591641 29 C 12.177316 10.895677 10.121418 4.210635 3.510944 30 C 10.808411 9.576053 8.771609 2.826110 4.832438 31 C 14.431950 13.256997 12.414967 6.455606 1.161741 32 H 2.150369 2.097922 3.120157 8.961881 16.437367 33 H 2.148339 3.233173 2.134727 6.601581 14.036576 34 H 4.236340 4.185602 3.656755 5.769383 13.120875 35 H 6.702199 5.604471 6.056178 7.739846 14.258086 36 H 6.277379 4.756739 4.185047 2.555998 9.717102 37 H 9.207346 8.891466 7.687836 3.342600 7.710707 38 H 11.154291 10.566778 9.443485 4.076710 5.629265 39 H 13.424427 12.632387 11.593607 5.821897 3.485341 40 H 12.673349 11.239191 10.571534 4.848522 3.492457 41 H 10.207768 8.825255 8.126133 2.457643 5.653617 42 H 4.201814 2.486910 2.048606 4.798905 12.003057 43 H 3.982993 3.226749 2.077900 4.591162 11.859502 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519507 0.000000 14 C 4.318504 3.263394 1.545909 0.000000 15 C 4.168200 3.763409 2.559355 1.568608 0.000000 16 C 4.316695 3.943871 3.584418 2.569107 1.398084 17 C 4.808770 4.940539 4.730800 3.843481 2.403708 18 C 5.218546 5.711259 5.120461 4.373548 2.804955 19 C 5.039351 5.533996 4.427649 3.841502 2.395858 20 C 4.518436 4.643613 3.158845 2.585827 1.395289 21 C 5.670177 4.648335 2.503248 1.474388 2.423697 22 C 6.838038 5.534476 3.588291 2.569465 3.608405 23 C 8.841071 7.206440 5.661242 4.739432 5.837554 24 C 9.034317 7.626098 5.704481 4.793913 5.750906 25 C 10.395040 9.050559 7.021215 6.159801 7.021396 26 C 11.506857 10.022567 8.140634 7.297846 8.235604 27 C 12.770233 11.344155 9.374428 8.554805 9.427712 28 C 13.031841 11.782038 9.633482 8.835307 9.574971 29 C 12.066971 10.973451 8.713008 7.926764 8.558214 30 C 10.725127 9.603352 7.373434 6.554372 7.229246 31 C 14.404083 13.189659 11.004897 10.228920 10.927374 32 H 1.081415 3.128938 4.447397 5.275512 4.920192 33 H 3.145850 1.080363 2.851798 3.372053 4.157159 34 H 4.448929 3.697203 3.809600 2.792467 2.177750 35 H 6.026426 6.681165 6.197554 5.455219 3.887153 36 H 5.950039 5.257986 2.908321 2.192970 2.668118 37 H 9.670172 7.927719 6.575113 5.685798 6.798401 38 H 11.481771 9.858408 8.182904 7.346976 8.379199 39 H 13.640863 12.131864 10.256022 9.445380 10.363512 40 H 12.454824 11.512220 9.164692 8.418474 8.926207 41 H 10.014498 9.054469 6.734643 5.936262 6.485613 42 H 3.735500 3.333863 1.088347 2.173367 2.829431 43 H 4.103985 2.775296 1.093435 2.149251 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398566 0.000000 19 C 2.760486 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542806 4.680642 4.979682 4.247265 2.984885 22 C 4.480699 5.651767 6.069074 5.452024 4.276505 23 C 6.418344 7.604119 8.199085 7.749022 6.647802 24 C 6.525139 7.606441 7.969417 7.355032 6.287629 25 C 7.826629 8.817436 9.057619 8.385831 7.394659 26 C 8.953137 9.978932 10.311625 9.707414 8.709473 27 C 10.175132 11.137269 11.377350 10.731807 9.789241 28 C 10.408008 11.268915 11.337384 10.602527 9.738871 29 C 9.462480 10.260248 10.214628 9.411070 8.586984 30 C 8.138290 8.994548 9.018941 8.231322 7.339375 31 C 11.766448 12.578722 12.584686 11.832267 11.020277 32 H 4.972389 5.202308 5.463288 5.359566 5.074358 33 H 4.269223 5.409112 6.327391 6.200651 5.229129 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395075 36 H 3.946017 4.866293 4.853966 3.889855 2.678990 37 H 7.272239 8.461082 9.135011 8.757357 7.674921 38 H 9.002287 10.096516 10.568142 10.048986 9.010037 39 H 11.060687 12.046427 12.346504 11.742152 10.789423 40 H 9.875357 10.575252 10.388275 9.524078 8.788846 41 H 7.465897 8.255154 8.166518 7.307411 6.451640 42 H 4.056336 5.017358 5.109306 4.174530 2.919192 43 H 4.449188 5.687920 6.162751 5.478941 4.174432 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802723 2.431944 0.000000 24 C 3.535471 2.226008 1.396034 0.000000 25 C 4.808834 3.604085 2.549288 1.471220 0.000000 26 C 6.029873 4.733225 3.021036 2.508793 1.400763 27 C 7.225062 5.988115 4.404963 3.777583 2.421313 28 C 7.416214 6.330030 5.216784 4.267321 2.796335 29 C 6.467179 5.541777 4.964630 3.756594 2.421122 30 C 5.102334 4.157474 3.788185 2.477822 1.401175 31 C 8.795046 7.743678 6.621620 5.697202 4.226234 32 H 6.596300 7.815539 9.876255 10.024195 11.364638 33 H 4.660703 5.300000 6.660661 7.252897 8.699041 34 H 3.872493 4.589079 6.231396 6.568591 7.936542 35 H 6.003876 7.047186 9.119629 8.855219 9.877791 36 H 1.084980 2.090774 4.467310 3.874961 4.925998 37 H 4.849048 3.494580 1.081306 2.232294 2.938987 38 H 6.215645 4.850979 2.717237 2.745852 2.165299 39 H 8.163027 6.880080 5.062284 4.655100 3.405641 40 H 6.945741 6.181944 5.909904 4.625210 3.405663 41 H 4.464596 3.760681 4.057280 2.663959 2.146320 42 H 2.704341 3.912708 6.134017 5.938008 7.128959 43 H 2.782928 3.517348 5.264999 5.430149 6.742863 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450572 1.429900 2.453109 3.718277 32 H 12.508381 13.754792 13.966918 12.957968 11.630971 33 H 9.558081 10.908735 11.463047 10.764094 9.393861 34 H 8.949027 10.227608 10.601507 9.768820 8.423619 35 H 11.127271 12.144176 12.048419 10.909235 9.771302 36 H 6.254561 7.322579 7.308250 6.212417 4.915869 37 H 2.890859 4.223906 5.270428 5.303375 4.312585 38 H 1.085021 2.130235 3.386305 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873209 3.397792 2.148303 1.084273 42 H 8.332309 9.479953 9.588993 8.567819 7.283313 43 H 7.752660 9.001543 9.359730 8.547078 7.223015 31 32 33 34 35 31 C 0.000000 32 H 15.324753 0.000000 33 H 12.882004 4.161197 0.000000 34 H 11.987608 5.179311 3.795221 0.000000 35 H 13.250121 6.125727 7.317386 4.267364 0.000000 36 H 8.623897 6.781137 5.440294 4.512171 5.823057 37 H 6.602843 10.720908 7.276928 6.976251 10.038638 38 H 4.578918 12.514018 9.289905 8.868183 11.414854 39 H 2.669963 14.644891 11.630903 11.045438 13.114565 40 H 2.673773 13.294854 11.390212 10.282615 11.022827 41 H 4.598452 10.874439 8.956104 7.864976 8.906169 42 H 10.910568 4.576115 3.835806 4.516864 6.147815 43 H 10.733406 5.130623 2.774002 4.492686 7.246598 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612415 2.222042 0.000000 39 H 8.325704 4.670084 2.454651 0.000000 40 H 6.533278 6.328179 4.958126 4.301177 0.000000 41 H 4.100796 4.791589 4.297887 4.957766 2.483154 42 H 2.684042 7.111489 8.504002 10.413847 8.903921 43 H 3.328357 6.098908 7.712065 9.824562 9.077572 41 42 43 41 H 0.000000 42 H 6.540232 0.000000 43 H 6.705418 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179568 0.0584191 0.0553545 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3548356969 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.000034 -0.000020 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 406. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2876 2729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 406. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1730 543. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000269 0.000000007 -0.000000051 2 9 -0.000000601 -0.000000188 0.000000286 3 9 -0.000000455 0.000000122 -0.000000086 4 8 -0.000000023 0.000000110 -0.000000049 5 1 -0.000000032 -0.000000018 0.000000023 6 7 -0.000000635 0.000000366 -0.000000435 7 7 -0.000000367 0.000000245 -0.000000252 8 7 -0.000000554 0.000000310 -0.000000273 9 7 0.000000193 -0.000000045 0.000000052 10 7 0.000000858 -0.000000327 0.000000278 11 6 -0.000000589 0.000000356 -0.000000393 12 6 -0.000000014 0.000000365 -0.000000259 13 6 -0.000000279 0.000000262 -0.000000281 14 6 -0.000000193 0.000000078 -0.000000044 15 6 -0.000000367 0.000000078 -0.000000041 16 6 -0.000000402 -0.000000053 0.000000105 17 6 -0.000000583 -0.000000073 0.000000199 18 6 -0.000000685 -0.000000156 0.000000190 19 6 -0.000000698 -0.000000082 0.000000092 20 6 -0.000000593 -0.000000002 0.000000130 21 6 -0.000000049 -0.000000004 -0.000000045 22 6 0.000000174 -0.000000008 -0.000000038 23 6 0.000000534 -0.000000090 0.000000068 24 6 0.000000315 -0.000000078 0.000000015 25 6 0.000000514 -0.000000139 0.000000112 26 6 0.000000698 -0.000000172 0.000000125 27 6 0.000000817 -0.000000194 0.000000166 28 6 0.000000678 -0.000000229 0.000000212 29 6 0.000000454 -0.000000220 0.000000193 30 6 0.000000395 -0.000000145 0.000000132 31 6 0.000000789 -0.000000296 0.000000213 32 1 -0.000000770 0.000000383 -0.000000360 33 1 -0.000000132 0.000000299 -0.000000321 34 1 -0.000000295 -0.000000039 0.000000079 35 1 -0.000000821 -0.000000204 0.000000318 36 1 -0.000000165 0.000000051 -0.000000047 37 1 0.000000652 -0.000000095 0.000000042 38 1 0.000000810 -0.000000152 0.000000079 39 1 0.000000968 -0.000000237 0.000000163 40 1 0.000000383 -0.000000223 0.000000203 41 1 0.000000212 -0.000000135 0.000000115 42 1 -0.000000317 0.000000271 -0.000000278 43 1 -0.000000093 0.000000303 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000968 RMS 0.000000343 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 0.000000027 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 45 DE= -1.73D-11 DEPred=-4.16D-12 R= 4.16D+00 Trust test= 4.16D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00086 0.00329 0.00451 0.00486 0.00905 Eigenvalues --- 0.01237 0.01511 0.01544 0.01714 0.01796 Eigenvalues --- 0.01834 0.01888 0.01962 0.02032 0.02071 Eigenvalues --- 0.02075 0.02084 0.02138 0.02143 0.02175 Eigenvalues --- 0.02179 0.02188 0.02210 0.02216 0.02241 Eigenvalues --- 0.02298 0.02318 0.02419 0.02489 0.02511 Eigenvalues --- 0.02552 0.03458 0.04229 0.04774 0.04880 Eigenvalues --- 0.05507 0.06159 0.06407 0.07234 0.07430 Eigenvalues --- 0.07920 0.08216 0.09460 0.12664 0.12882 Eigenvalues --- 0.15566 0.15640 0.15808 0.15965 0.15981 Eigenvalues --- 0.15994 0.16002 0.16007 0.16014 0.16114 Eigenvalues --- 0.16242 0.16551 0.19223 0.20960 0.22039 Eigenvalues --- 0.22545 0.22952 0.23364 0.23416 0.23667 Eigenvalues --- 0.23888 0.24440 0.24566 0.24755 0.24904 Eigenvalues --- 0.25057 0.25181 0.25251 0.25862 0.25986 Eigenvalues --- 0.27318 0.28521 0.32100 0.33580 0.34249 Eigenvalues --- 0.34445 0.34706 0.34952 0.35241 0.35325 Eigenvalues --- 0.35367 0.35389 0.35460 0.35544 0.35714 Eigenvalues --- 0.35857 0.35952 0.36422 0.36849 0.39488 Eigenvalues --- 0.40378 0.40722 0.40997 0.41881 0.42469 Eigenvalues --- 0.43463 0.43806 0.44686 0.45518 0.45693 Eigenvalues --- 0.46259 0.46666 0.46838 0.47224 0.49041 Eigenvalues --- 0.49294 0.51124 0.51767 0.52428 0.52672 Eigenvalues --- 0.53108 0.54136 0.54597 0.55839 0.56970 Eigenvalues --- 0.60332 0.66517 1.26799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.42710095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.60526329D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 -0.00000 0.00000 0.00000 0.00000 3.35076 R2 3.20138 0.00000 0.00000 0.00000 0.00000 3.20138 R3 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R4 2.57242 0.00000 0.00000 0.00000 0.00000 2.57242 R5 1.82558 0.00000 0.00000 0.00000 0.00000 1.82558 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49008 0.00000 0.00000 0.00000 0.00000 2.49008 R9 2.55144 -0.00000 0.00000 -0.00000 -0.00000 2.55144 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.54711 0.00000 0.00000 0.00000 0.00000 2.54711 R12 2.71905 0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.52795 0.00000 0.00000 0.00000 0.00000 2.52795 R14 2.53803 0.00000 0.00000 -0.00000 -0.00000 2.53803 R15 2.19537 0.00000 0.00000 -0.00000 -0.00000 2.19537 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R18 2.92134 0.00000 0.00000 0.00000 0.00000 2.92134 R19 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R20 2.06629 -0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.96424 0.00000 0.00000 0.00000 0.00000 2.96424 R22 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R23 2.64200 0.00000 0.00000 -0.00000 -0.00000 2.64200 R24 2.63671 -0.00000 0.00000 -0.00000 -0.00000 2.63671 R25 2.62124 0.00000 0.00000 0.00000 0.00000 2.62124 R26 2.04753 -0.00000 0.00000 -0.00000 -0.00000 2.04753 R27 2.64291 -0.00000 0.00000 -0.00000 -0.00000 2.64291 R28 2.59548 -0.00000 0.00000 -0.00000 -0.00000 2.59548 R29 2.05746 -0.00000 0.00000 -0.00000 -0.00000 2.05746 R30 2.57703 0.00000 0.00000 0.00000 0.00000 2.57703 R31 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R32 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R33 2.63812 0.00000 0.00000 0.00000 0.00000 2.63812 R34 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R35 2.78020 0.00000 0.00000 -0.00000 -0.00000 2.78020 R36 2.64706 0.00000 0.00000 -0.00000 -0.00000 2.64706 R37 2.64784 0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.61782 0.00000 0.00000 0.00000 0.00000 2.61782 R39 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04953 -0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.64753 -0.00000 0.00000 0.00000 0.00000 2.64753 R43 2.70212 -0.00000 0.00000 -0.00000 -0.00000 2.70212 R44 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R45 2.04977 -0.00000 0.00000 0.00000 0.00000 2.04977 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 A1 1.55421 0.00000 0.00000 0.00000 0.00000 1.55421 A2 1.89750 0.00000 0.00000 -0.00000 -0.00000 1.89750 A3 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A4 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A5 1.91558 -0.00000 0.00000 -0.00000 -0.00000 1.91558 A6 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A7 2.25807 0.00000 0.00000 0.00000 0.00000 2.25807 A8 1.95948 0.00000 0.00000 -0.00000 -0.00000 1.95948 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.15028 0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A12 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A13 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91160 A18 1.91933 -0.00000 0.00000 -0.00000 -0.00000 1.91933 A19 1.88158 -0.00000 0.00000 -0.00000 -0.00000 1.88158 A20 1.91439 0.00000 0.00000 -0.00000 -0.00000 1.91439 A21 1.83800 -0.00000 0.00000 0.00000 0.00000 1.83800 A22 1.94668 0.00000 0.00000 0.00000 0.00000 1.94668 A23 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A24 1.92891 0.00000 0.00000 -0.00000 -0.00000 1.92891 A25 1.95357 0.00000 0.00000 -0.00000 -0.00000 1.95357 A26 1.84219 -0.00000 0.00000 0.00000 0.00000 1.84219 A27 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A28 2.11843 -0.00000 0.00000 0.00000 0.00000 2.11843 A29 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A30 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A31 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A32 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 A33 2.06880 0.00000 0.00000 -0.00000 -0.00000 2.06880 A34 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A35 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A36 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 A37 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A38 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A39 2.13241 0.00000 0.00000 0.00000 0.00000 2.13241 A40 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 A41 2.11107 -0.00000 0.00000 -0.00000 -0.00000 2.11107 A42 2.10378 -0.00000 0.00000 -0.00000 -0.00000 2.10378 A43 2.23121 0.00000 0.00000 -0.00000 -0.00000 2.23121 A44 2.04401 -0.00000 0.00000 0.00000 0.00000 2.04401 A45 2.00785 0.00000 0.00000 0.00000 0.00000 2.00785 A46 1.96540 -0.00000 0.00000 -0.00000 -0.00000 1.96540 A47 2.18979 0.00000 0.00000 0.00000 0.00000 2.18979 A48 2.12684 0.00000 0.00000 -0.00000 -0.00000 2.12684 A49 1.94506 -0.00000 0.00000 -0.00000 -0.00000 1.94506 A50 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A51 2.23666 0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 2.00057 -0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A54 2.19042 -0.00000 0.00000 -0.00000 -0.00000 2.19042 A55 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A56 2.08055 -0.00000 0.00000 0.00000 0.00000 2.08055 A57 2.07811 -0.00000 0.00000 0.00000 0.00000 2.07811 A58 2.10668 0.00000 0.00000 -0.00000 -0.00000 2.10668 A59 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A60 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 A61 2.09060 0.00000 0.00000 -0.00000 -0.00000 2.09060 A62 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10153 A63 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A64 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A65 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A66 2.09641 0.00000 0.00000 -0.00000 -0.00000 2.09641 A67 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A68 2.09077 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10627 -0.00000 0.00000 -0.00000 -0.00000 2.10627 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A73 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D4 3.12942 0.00000 0.00000 -0.00000 -0.00000 3.12942 D5 -2.88582 -0.00000 0.00000 -0.00000 -0.00000 -2.88582 D6 -0.79290 0.00000 0.00000 -0.00000 -0.00000 -0.79290 D7 1.26885 0.00000 0.00000 0.00000 0.00000 1.26886 D8 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D9 3.13751 -0.00000 0.00000 -0.00000 -0.00000 3.13751 D10 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00589 D11 3.13453 -0.00000 0.00000 -0.00000 -0.00000 3.13453 D12 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00482 D13 -3.10350 0.00000 0.00000 0.00000 0.00000 -3.10350 D14 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13355 -0.00000 0.00000 -0.00000 -0.00000 -3.13355 D16 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D17 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D18 3.10104 -0.00000 0.00000 -0.00000 -0.00000 3.10104 D19 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D20 1.78462 0.00000 0.00000 0.00000 0.00000 1.78462 D21 -0.32919 0.00000 0.00000 0.00000 0.00000 -0.32919 D22 -2.40821 0.00000 0.00000 0.00000 0.00000 -2.40820 D23 -1.30472 -0.00000 0.00000 0.00000 0.00000 -1.30471 D24 2.86466 -0.00000 0.00000 0.00000 0.00000 2.86467 D25 0.78565 -0.00000 0.00000 0.00000 0.00000 0.78565 D26 0.01000 0.00000 0.00000 0.00000 0.00000 0.01000 D27 -3.08264 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01228 0.00000 0.00000 -0.00000 -0.00000 -0.01228 D29 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D30 1.14398 -0.00000 0.00000 -0.00000 -0.00000 1.14398 D31 -0.96065 -0.00000 0.00000 -0.00000 -0.00000 -0.96065 D32 -3.00859 -0.00000 0.00000 -0.00000 -0.00000 -3.00860 D33 -3.05028 0.00000 0.00000 -0.00000 -0.00000 -3.05028 D34 1.12827 -0.00000 0.00000 -0.00000 -0.00000 1.12827 D35 -0.91967 -0.00000 0.00000 -0.00000 -0.00000 -0.91968 D36 -0.96376 0.00000 0.00000 -0.00000 -0.00000 -0.96376 D37 -3.06839 -0.00000 0.00000 -0.00000 -0.00000 -3.06839 D38 1.16685 -0.00000 0.00000 -0.00000 -0.00000 1.16685 D39 -0.05642 -0.00000 0.00000 -0.00000 -0.00000 -0.05642 D40 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D41 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 D42 -1.09328 -0.00000 0.00000 -0.00000 -0.00000 -1.09328 D43 -2.18576 0.00000 0.00000 -0.00000 -0.00000 -2.18576 D44 1.02213 0.00000 0.00000 -0.00000 -0.00000 1.02212 D45 0.09828 0.00000 0.00000 0.00000 0.00000 0.09828 D46 -3.02620 -0.00000 0.00000 0.00000 0.00000 -3.02620 D47 -1.96280 0.00000 0.00000 0.00000 0.00000 -1.96280 D48 1.19590 0.00000 0.00000 0.00000 0.00000 1.19591 D49 2.22107 0.00000 0.00000 0.00000 0.00000 2.22108 D50 -0.90340 0.00000 0.00000 0.00000 0.00000 -0.90340 D51 -3.10213 0.00000 0.00000 0.00000 0.00000 -3.10213 D52 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D53 -0.02502 0.00000 0.00000 0.00000 0.00000 -0.02502 D54 3.03977 0.00000 0.00000 0.00000 0.00000 3.03977 D55 0.06413 0.00000 0.00000 0.00000 0.00000 0.06413 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01197 0.00000 0.00000 0.00000 0.00000 -3.01197 D58 0.08241 -0.00000 0.00000 -0.00000 -0.00000 0.08240 D59 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D60 -0.06776 0.00000 0.00000 0.00000 0.00000 -0.06776 D61 0.07526 0.00000 0.00000 0.00000 0.00000 0.07526 D62 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D63 -3.10994 -0.00000 0.00000 -0.00000 -0.00000 -3.10994 D64 0.10789 0.00000 0.00000 -0.00000 -0.00000 0.10789 D65 0.10167 -0.00000 0.00000 -0.00000 -0.00000 0.10167 D66 -2.96368 -0.00000 0.00000 -0.00000 -0.00000 -2.96368 D67 -0.04347 0.00000 0.00000 0.00000 0.00000 -0.04347 D68 3.01821 -0.00000 0.00000 0.00000 0.00000 3.01821 D69 3.04514 -0.00000 0.00000 -0.00000 -0.00000 3.04514 D70 -0.04804 0.00000 0.00000 0.00000 0.00000 -0.04804 D71 0.08354 0.00000 0.00000 -0.00000 -0.00000 0.08354 D72 -3.11354 0.00000 0.00000 -0.00000 -0.00000 -3.11354 D73 -3.07486 0.00000 0.00000 0.00000 0.00000 -3.07486 D74 0.01124 0.00000 0.00000 -0.00000 -0.00000 0.01124 D75 0.00900 -0.00000 0.00000 -0.00000 -0.00000 0.00900 D76 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D77 -3.12208 -0.00000 0.00000 0.00000 0.00000 -3.12208 D78 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D79 -3.05999 0.00000 0.00000 0.00004 0.00004 -3.05995 D80 0.08097 0.00000 0.00000 0.00004 0.00004 0.08101 D81 0.09444 0.00000 0.00000 0.00004 0.00004 0.09448 D82 -3.04778 0.00000 0.00000 0.00004 0.00004 -3.04774 D83 -3.13859 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01062 0.00000 0.00000 0.00000 0.00000 0.01063 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13034 0.00000 0.00000 0.00000 0.00000 -3.13033 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D89 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D90 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D91 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D92 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D93 3.13277 0.00000 0.00000 -0.00000 -0.00000 3.13277 D94 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D95 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D96 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D97 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13762 D98 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D99 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D100 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D101 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D102 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D103 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D104 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D105 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D106 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.402095D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190752 5.343901 7.724499 2 9 0 -0.329442 7.413415 1.480330 3 9 0 2.979703 10.161963 4.814414 4 8 0 2.742698 5.924901 5.047976 5 1 0 1.793264 5.749218 5.016849 6 7 0 5.123512 6.102779 1.592576 7 7 0 4.904826 8.157553 2.514442 8 7 0 4.748800 7.196851 3.450207 9 7 0 1.894986 7.712881 8.752999 10 7 0 -0.120237 9.175073 15.933940 11 6 0 5.127312 7.450648 1.422644 12 6 0 4.877228 5.981659 2.881371 13 6 0 4.435284 7.538665 4.812260 14 6 0 2.942110 7.316138 5.145047 15 6 0 2.031346 8.100128 4.136881 16 6 0 1.214605 7.398315 3.245235 17 6 0 0.449514 8.102267 2.327013 18 6 0 0.413406 9.500361 2.323212 19 6 0 1.258640 10.157755 3.183344 20 6 0 2.072208 9.492246 4.052195 21 6 0 2.592116 7.835283 6.479893 22 6 0 2.219592 7.112607 7.602422 23 6 0 1.741282 5.491678 9.351182 24 6 0 1.635961 6.830639 9.731971 25 6 0 1.261840 7.311126 11.071244 26 6 0 1.077535 6.430506 12.144872 27 6 0 0.721801 6.905799 13.396502 28 6 0 0.545359 8.281331 13.594109 29 6 0 0.730384 9.170806 12.527600 30 6 0 1.085635 8.685402 11.280065 31 6 0 0.178229 8.775238 14.884801 32 1 0 5.305177 7.926662 0.468059 33 1 0 4.782725 5.062413 3.441051 34 1 0 1.208762 6.315876 3.197523 35 1 0 -0.322758 10.007358 1.701592 36 1 0 2.609461 8.912071 6.611833 37 1 0 1.565881 4.610388 9.952667 38 1 0 1.217523 5.362501 12.014333 39 1 0 0.581539 6.219780 14.224742 40 1 0 0.593803 10.235458 12.683866 41 1 0 1.231301 9.364592 10.447520 42 1 0 4.695957 8.585605 4.955316 43 1 0 5.025384 6.916162 5.490399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044424 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793918 4.937795 4.250108 0.000000 5 H 2.766523 4.447740 4.573941 0.966053 0.000000 6 N 6.839404 5.609374 5.608309 4.199965 4.789697 7 N 6.513641 5.387085 3.607441 4.009778 4.663039 8 N 5.314753 5.451226 3.712501 2.862721 3.644887 9 N 2.599491 7.611141 4.763094 4.200319 4.221983 10 N 9.349517 14.562075 11.585656 11.715981 11.600899 11 C 7.264650 5.457186 4.844333 4.599708 5.189320 12 C 5.574923 5.578732 4.981185 3.041975 3.758340 13 C 4.282061 5.815502 3.000070 2.350456 3.197538 14 C 3.332840 4.913519 2.865215 1.408803 1.947182 15 C 4.526942 3.619690 2.368459 2.463276 2.521469 16 C 5.023672 2.345037 3.635333 2.784940 2.488570 17 C 6.306610 1.340956 4.102605 4.171720 3.818077 18 C 7.043366 2.370151 3.637263 5.062988 4.819829 19 C 6.683121 3.599119 2.371174 4.857606 4.804452 20 C 5.541536 4.087046 1.361266 3.763918 3.875386 21 C 2.813738 5.805954 2.887470 2.392199 2.670268 22 C 1.773148 6.638378 4.201110 2.865218 2.953942 23 C 1.694096 8.362492 6.627784 4.439380 4.342289 24 C 2.558931 8.502471 6.089805 4.897452 4.840103 25 C 3.991686 9.722566 7.087048 6.355652 6.275163 26 C 4.686114 10.801766 8.442608 7.307143 7.196189 27 C 6.063742 11.973218 9.452669 8.645465 8.526682 28 C 6.766693 12.176296 9.303001 9.133315 9.029853 29 C 6.312500 11.236273 8.095373 8.398219 8.321560 30 C 5.002895 9.982745 6.897272 7.014638 6.953401 31 C 8.191108 13.483031 10.544380 10.557653 10.447087 32 H 8.308201 5.747786 5.412505 5.616848 6.145428 33 H 5.014527 5.958681 5.580540 2.736385 3.448436 34 H 4.733133 2.553314 4.532434 2.435159 1.993161 35 H 8.021282 2.603371 4.540904 6.104241 5.796570 36 H 3.761008 6.100446 2.220365 3.374401 3.635078 37 H 2.427600 9.123032 7.695487 5.212373 5.070596 38 H 4.398886 10.842720 8.830569 7.153501 7.031772 39 H 6.753510 12.832564 10.480757 9.432423 9.299194 40 H 7.146530 11.590320 8.223514 9.028037 8.963716 41 H 4.949883 9.308786 5.951855 6.578059 6.548200 42 H 4.945004 6.221269 2.334585 3.301992 4.058879 43 H 3.936794 6.708359 3.895767 2.527645 3.468805 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017946 6.940927 6.044018 0.000000 10 N 15.575963 14.365567 13.544906 7.600332 0.000000 11 C 1.358544 1.319559 2.078147 8.015660 15.527012 12 C 1.317695 2.206788 1.347872 6.809325 14.336739 13 C 3.591906 2.425584 1.438860 4.691790 12.129401 14 C 4.341751 3.388261 2.480089 3.777723 11.368105 15 C 4.474861 3.300377 2.944824 4.634340 12.039744 16 C 4.437257 3.837738 3.545862 5.558537 12.881844 17 C 5.136497 4.459595 4.534887 6.598053 13.661039 18 C 5.853416 4.691753 5.037054 6.836104 13.625069 19 C 5.823281 4.212233 4.584691 6.115832 12.862530 20 C 5.181569 3.488525 3.577062 5.029424 12.086491 21 C 5.770216 4.601878 3.773311 2.380753 9.926274 22 C 6.750611 5.847216 4.862600 1.337732 8.896222 23 C 8.485805 7.990989 6.839173 2.305470 7.769514 24 C 8.884961 8.033610 7.020288 1.343067 6.858938 25 C 10.306200 9.338450 8.381657 2.436502 5.387972 26 C 11.306117 10.506000 9.469038 3.717192 4.829528 27 C 12.623493 11.725349 10.734534 4.856940 3.506740 28 C 13.028521 11.907110 11.033756 5.057763 2.591641 29 C 12.177320 10.895686 10.121425 4.210636 3.510944 30 C 10.808414 9.576063 8.771616 2.826112 4.832438 31 C 14.431947 13.256999 12.414966 6.455606 1.161741 32 H 2.150369 2.097922 3.120158 8.961883 16.437370 33 H 2.148339 3.233172 2.134727 6.601576 14.036569 34 H 4.236335 4.185602 3.656753 5.769388 13.120883 35 H 6.702199 5.604474 6.056179 7.739855 14.258101 36 H 6.277381 4.756743 4.185049 2.555998 9.717104 37 H 9.207339 8.891463 7.687832 3.342600 7.710705 38 H 11.154272 10.566761 9.443464 4.076707 5.629265 39 H 13.424412 12.632375 11.593591 5.821896 3.485341 40 H 12.673358 11.239207 10.571546 4.848524 3.492457 41 H 10.207779 8.825273 8.126149 2.457647 5.653617 42 H 4.201815 2.486910 2.048606 4.798904 12.003057 43 H 3.982994 3.226748 2.077900 4.591157 11.859497 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519507 0.000000 14 C 4.318505 3.263394 1.545909 0.000000 15 C 4.168202 3.763410 2.559355 1.568609 0.000000 16 C 4.316695 3.943871 3.584417 2.569108 1.398084 17 C 4.808771 4.940540 4.730799 3.843481 2.403709 18 C 5.218548 5.711261 5.120460 4.373549 2.804955 19 C 5.039356 5.533999 4.427649 3.841503 2.395858 20 C 4.518442 4.643617 3.158846 2.585827 1.395289 21 C 5.670178 4.648334 2.503248 1.474388 2.423698 22 C 6.838038 5.534473 3.588289 2.569464 3.608408 23 C 8.841068 7.206434 5.661238 4.739432 5.837559 24 C 9.034315 7.626092 5.704477 4.793913 5.750910 25 C 10.395038 9.050554 7.021211 6.159801 7.021401 26 C 11.506848 10.022553 8.140620 7.297845 8.235613 27 C 12.770226 11.344143 9.374417 8.554803 9.427721 28 C 13.031841 11.782034 9.633480 8.835307 9.574975 29 C 12.066978 10.973454 8.713016 7.926766 8.558214 30 C 10.725134 9.603356 7.373442 6.554374 7.229246 31 C 14.404084 13.189655 11.004895 10.228921 10.927379 32 H 1.081415 3.128938 4.447397 5.275514 4.920194 33 H 3.145850 1.080363 2.851798 3.372052 4.157160 34 H 4.448926 3.697201 3.809598 2.792467 2.177750 35 H 6.026428 6.681166 6.197553 5.455219 3.887153 36 H 5.950043 5.257987 2.908322 2.192970 2.668118 37 H 9.670168 7.927712 6.575110 5.685798 6.798405 38 H 11.481754 9.858386 8.182880 7.346971 8.379211 39 H 13.640851 12.131847 10.256005 9.445378 10.363523 40 H 12.454837 11.512229 9.164706 8.418477 8.926204 41 H 10.014512 9.054481 6.734662 5.936265 6.485608 42 H 3.735501 3.333863 1.088347 2.173367 2.829430 43 H 4.103985 2.775296 1.093435 2.149251 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398565 0.000000 19 C 2.760485 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542808 4.680644 4.979684 4.247266 2.984886 22 C 4.480703 5.651773 6.069080 5.452028 4.276507 23 C 6.418352 7.604129 8.199094 7.749029 6.647805 24 C 6.525146 7.606450 7.969426 7.355038 6.287632 25 C 7.826637 8.817446 9.057630 8.385838 7.394663 26 C 8.953155 9.978955 10.311648 9.707429 8.709480 27 C 10.175148 11.137291 11.377373 10.731823 9.789248 28 C 10.408015 11.268925 11.337396 10.602535 9.738875 29 C 9.462478 10.260245 10.214628 9.411071 8.586985 30 C 8.138287 8.994544 9.018939 8.231321 7.339375 31 C 11.766456 12.578733 12.584698 11.832276 11.020282 32 H 4.972388 5.202308 5.463291 5.359572 5.074364 33 H 4.269222 5.409113 6.327392 6.200653 5.229131 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395076 36 H 3.946018 4.866295 4.853968 3.889856 2.678990 37 H 7.272247 8.461092 9.135021 8.757364 7.674925 38 H 9.002312 10.096550 10.568175 10.049006 9.010046 39 H 11.060709 12.046458 12.346534 11.742172 10.789432 40 H 9.875349 10.575240 10.388265 9.524073 8.788844 41 H 7.465884 8.255136 8.166502 7.307401 6.451635 42 H 4.056334 5.017356 5.109304 4.174528 2.919191 43 H 4.449188 5.687920 6.162751 5.478941 4.174432 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802724 2.431944 0.000000 24 C 3.535471 2.226008 1.396034 0.000000 25 C 4.808834 3.604085 2.549288 1.471220 0.000000 26 C 6.029871 4.733224 3.021037 2.508793 1.400763 27 C 7.225061 5.988115 4.404963 3.777582 2.421313 28 C 7.416215 6.330030 5.216783 4.267321 2.796335 29 C 6.467181 5.541778 4.964628 3.756594 2.421122 30 C 5.102337 4.157475 3.788184 2.477822 1.401175 31 C 8.795047 7.743678 6.621619 5.697202 4.226234 32 H 6.596302 7.815539 9.876253 10.024194 11.364638 33 H 4.660700 5.299995 6.660652 7.252890 8.699033 34 H 3.872495 4.589084 6.231404 6.568599 7.936550 35 H 6.003879 7.047192 9.119641 8.855231 9.877804 36 H 1.084980 2.090774 4.467310 3.874961 4.925999 37 H 4.849048 3.494580 1.081306 2.232294 2.938986 38 H 6.215641 4.850977 2.717238 2.745851 2.165299 39 H 8.163024 6.880079 5.062285 4.655100 3.405641 40 H 6.945745 6.181946 5.909902 4.625210 3.405663 41 H 4.464602 3.760683 4.057278 2.663959 2.146320 42 H 2.704341 3.912707 6.134014 5.938005 7.128958 43 H 2.782926 3.517343 5.264991 5.430142 6.742856 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450572 1.429900 2.453109 3.718277 32 H 12.508374 13.754786 13.966919 12.957977 11.630980 33 H 9.558065 10.908720 11.463039 10.764094 9.393862 34 H 8.949046 10.227625 10.601514 9.768818 8.423615 35 H 11.127300 12.144204 12.048434 10.909234 9.771299 36 H 6.254558 7.322577 7.308251 6.212421 4.915874 37 H 2.890860 4.223906 5.270426 5.303372 4.312582 38 H 1.085021 2.130235 3.386306 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873210 3.397792 2.148303 1.084273 42 H 8.332296 9.479941 9.588993 8.567830 7.283325 43 H 7.752638 9.001523 9.359724 8.547085 7.223024 31 32 33 34 35 31 C 0.000000 32 H 15.324755 0.000000 33 H 12.881997 4.161197 0.000000 34 H 11.987616 5.179307 3.795219 0.000000 35 H 13.250137 6.125728 7.317386 4.267364 0.000000 36 H 8.623898 6.781141 5.440294 4.512172 5.823060 37 H 6.602840 10.720905 7.276919 6.976259 10.038650 38 H 4.578918 12.514003 9.289880 8.868210 11.414894 39 H 2.669963 14.644881 11.630883 11.045461 13.114603 40 H 2.673773 13.294868 11.390218 10.282606 11.022815 41 H 4.598453 10.874454 8.956113 7.864962 8.906150 42 H 10.910568 4.576115 3.835806 4.516861 6.147812 43 H 10.733400 5.130623 2.774003 4.492686 7.246597 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612409 2.222047 0.000000 39 H 8.325701 4.670086 2.454651 0.000000 40 H 6.533285 6.328175 4.958126 4.301177 0.000000 41 H 4.100804 4.791585 4.297887 4.957766 2.483154 42 H 2.684044 7.111487 8.503977 10.413829 8.903941 43 H 3.328356 6.098901 7.712029 9.824534 9.077588 41 42 43 41 H 0.000000 42 H 6.540257 0.000000 43 H 6.705440 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179569 0.0584191 0.0553544 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3545230368 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= -0.000034 0.000020 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 942 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1351. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3252 358. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000358 -0.000000035 -0.000000015 2 9 -0.000000580 -0.000000184 0.000000289 3 9 -0.000000474 0.000000133 -0.000000001 4 8 -0.000000095 0.000000040 -0.000000116 5 1 0.000000003 -0.000000023 0.000000028 6 7 -0.000000304 0.000000347 -0.000000301 7 7 -0.000000724 0.000000354 -0.000000334 8 7 -0.000000195 0.000000319 -0.000000307 9 7 0.000000202 -0.000000039 -0.000000018 10 7 0.000000861 -0.000000330 0.000000275 11 6 -0.000000603 0.000000369 -0.000000294 12 6 -0.000000518 0.000000282 -0.000000368 13 6 -0.000000197 0.000000234 -0.000000250 14 6 -0.000000087 0.000000151 -0.000000155 15 6 -0.000000375 -0.000000077 0.000000092 16 6 -0.000000391 -0.000000058 0.000000109 17 6 -0.000000559 -0.000000181 0.000000186 18 6 -0.000000728 -0.000000084 0.000000254 19 6 -0.000000677 -0.000000003 0.000000131 20 6 -0.000000518 0.000000007 -0.000000093 21 6 -0.000000105 0.000000095 -0.000000062 22 6 0.000000066 0.000000014 0.000000057 23 6 0.000000452 -0.000000065 0.000000000 24 6 0.000000466 -0.000000098 0.000000057 25 6 0.000000481 -0.000000140 0.000000100 26 6 0.000000710 -0.000000182 0.000000115 27 6 0.000000784 -0.000000240 0.000000146 28 6 0.000000683 -0.000000233 0.000000204 29 6 0.000000500 -0.000000191 0.000000165 30 6 0.000000376 -0.000000133 0.000000136 31 6 0.000000783 -0.000000284 0.000000233 32 1 -0.000000757 0.000000386 -0.000000337 33 1 -0.000000142 0.000000298 -0.000000325 34 1 -0.000000287 -0.000000057 0.000000107 35 1 -0.000000834 -0.000000194 0.000000308 36 1 -0.000000163 0.000000047 -0.000000028 37 1 0.000000637 -0.000000085 0.000000027 38 1 0.000000789 -0.000000144 0.000000084 39 1 0.000000959 -0.000000241 0.000000156 40 1 0.000000394 -0.000000218 0.000000204 41 1 0.000000232 -0.000000134 0.000000135 42 1 -0.000000322 0.000000267 -0.000000268 43 1 -0.000000100 0.000000308 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000959 RMS 0.000000342 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 0.000000026 Search for a local minimum. Step number 46 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 46 DE= 6.82D-12 DEPred=-4.40D-12 R=-1.55D+00 Trust test=-1.55D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00334 0.00463 0.00485 0.00907 Eigenvalues --- 0.01238 0.01511 0.01544 0.01711 0.01796 Eigenvalues --- 0.01837 0.01878 0.01965 0.02032 0.02065 Eigenvalues --- 0.02074 0.02075 0.02138 0.02143 0.02171 Eigenvalues --- 0.02179 0.02186 0.02210 0.02216 0.02230 Eigenvalues --- 0.02298 0.02316 0.02425 0.02489 0.02511 Eigenvalues --- 0.02553 0.03443 0.04249 0.04784 0.04881 Eigenvalues --- 0.05507 0.06163 0.06410 0.07257 0.07450 Eigenvalues --- 0.07918 0.08218 0.09464 0.12685 0.12907 Eigenvalues --- 0.15566 0.15642 0.15812 0.15965 0.15981 Eigenvalues --- 0.15994 0.16002 0.16007 0.16015 0.16114 Eigenvalues --- 0.16240 0.16550 0.19232 0.20943 0.22040 Eigenvalues --- 0.22550 0.22953 0.23368 0.23411 0.23672 Eigenvalues --- 0.23885 0.24446 0.24571 0.24753 0.24905 Eigenvalues --- 0.25057 0.25187 0.25248 0.25861 0.25974 Eigenvalues --- 0.27334 0.28556 0.32097 0.33580 0.34254 Eigenvalues --- 0.34448 0.34708 0.34953 0.35241 0.35326 Eigenvalues --- 0.35368 0.35391 0.35460 0.35545 0.35714 Eigenvalues --- 0.35860 0.35953 0.36434 0.36850 0.39499 Eigenvalues --- 0.40419 0.40743 0.40995 0.41883 0.42470 Eigenvalues --- 0.43495 0.43819 0.44696 0.45522 0.45704 Eigenvalues --- 0.46268 0.46666 0.46840 0.47224 0.49047 Eigenvalues --- 0.49319 0.51093 0.51777 0.52430 0.52728 Eigenvalues --- 0.53125 0.54152 0.54604 0.55867 0.56970 Eigenvalues --- 0.60329 0.66577 1.26800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.40850009D-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= 7.87692143D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 0.00000 0.00000 -0.00000 -0.00000 3.35076 R2 3.20138 -0.00000 0.00000 -0.00000 -0.00000 3.20138 R3 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R4 2.57242 0.00000 0.00000 0.00000 0.00000 2.57242 R5 1.82558 -0.00000 0.00000 -0.00000 -0.00000 1.82558 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49008 -0.00000 0.00000 -0.00000 -0.00000 2.49008 R9 2.55144 -0.00000 0.00000 -0.00000 -0.00000 2.55144 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.54711 0.00000 0.00000 -0.00000 -0.00000 2.54711 R12 2.71905 -0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.52795 -0.00000 0.00000 -0.00000 -0.00000 2.52795 R14 2.53803 -0.00000 0.00000 0.00000 0.00000 2.53803 R15 2.19537 -0.00000 0.00000 0.00000 0.00000 2.19537 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R18 2.92134 -0.00000 0.00000 -0.00000 -0.00000 2.92134 R19 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.96424 -0.00000 0.00000 -0.00000 -0.00000 2.96424 R22 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R23 2.64200 -0.00000 0.00000 0.00000 0.00000 2.64200 R24 2.63671 0.00000 0.00000 0.00000 0.00000 2.63671 R25 2.62124 -0.00000 0.00000 -0.00000 -0.00000 2.62124 R26 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R27 2.64291 0.00000 0.00000 0.00000 0.00000 2.64291 R28 2.59548 0.00000 0.00000 -0.00000 -0.00000 2.59548 R29 2.05746 0.00000 0.00000 0.00000 0.00000 2.05746 R30 2.57703 0.00000 0.00000 -0.00000 -0.00000 2.57703 R31 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R32 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R33 2.63812 -0.00000 0.00000 0.00000 0.00000 2.63812 R34 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R35 2.78020 -0.00000 0.00000 0.00000 0.00000 2.78020 R36 2.64706 0.00000 0.00000 0.00000 0.00000 2.64706 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.61782 -0.00000 0.00000 -0.00000 -0.00000 2.61782 R39 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.64753 0.00000 0.00000 -0.00000 -0.00000 2.64753 R43 2.70212 -0.00000 0.00000 -0.00000 -0.00000 2.70212 R44 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R45 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 A1 1.55421 -0.00000 0.00000 -0.00000 -0.00000 1.55421 A2 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A3 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A4 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A5 1.91558 0.00000 0.00000 0.00000 0.00000 1.91558 A6 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A7 2.25807 -0.00000 0.00000 -0.00000 -0.00000 2.25807 A8 1.95948 -0.00000 0.00000 0.00000 0.00000 1.95948 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.15028 -0.00000 0.00000 -0.00000 -0.00000 2.15028 A11 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A12 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A13 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87629 0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.91160 0.00000 0.00000 0.00000 0.00000 1.91161 A18 1.91933 0.00000 0.00000 0.00000 0.00000 1.91933 A19 1.88158 0.00000 0.00000 0.00000 0.00000 1.88158 A20 1.91439 -0.00000 0.00000 0.00000 0.00000 1.91439 A21 1.83800 0.00000 0.00000 0.00000 0.00000 1.83800 A22 1.94668 -0.00000 0.00000 -0.00000 -0.00000 1.94668 A23 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A24 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A25 1.95357 -0.00000 0.00000 0.00000 0.00000 1.95357 A26 1.84219 -0.00000 0.00000 -0.00000 -0.00000 1.84219 A27 2.09232 -0.00000 0.00000 0.00000 0.00000 2.09232 A28 2.11843 0.00000 0.00000 -0.00000 -0.00000 2.11843 A29 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A30 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A31 2.13261 -0.00000 0.00000 0.00000 0.00000 2.13261 A32 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 A33 2.06880 -0.00000 0.00000 -0.00000 -0.00000 2.06880 A34 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A35 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A36 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 A37 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07661 A38 2.15408 -0.00000 0.00000 -0.00000 -0.00000 2.15408 A39 2.13241 -0.00000 0.00000 -0.00000 -0.00000 2.13241 A40 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06735 A41 2.11107 -0.00000 0.00000 0.00000 0.00000 2.11107 A42 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A43 2.23121 -0.00000 0.00000 0.00000 0.00000 2.23121 A44 2.04401 0.00000 0.00000 -0.00000 -0.00000 2.04401 A45 2.00785 -0.00000 0.00000 -0.00000 -0.00000 2.00785 A46 1.96540 0.00000 0.00000 0.00000 0.00000 1.96540 A47 2.18979 -0.00000 0.00000 0.00000 0.00000 2.18979 A48 2.12684 -0.00000 0.00000 0.00000 0.00000 2.12684 A49 1.94506 0.00000 0.00000 0.00000 0.00000 1.94506 A50 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23666 A52 2.00057 0.00000 0.00000 -0.00000 -0.00000 2.00056 A53 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A54 2.19042 0.00000 0.00000 0.00000 0.00000 2.19042 A55 2.12452 -0.00000 0.00000 0.00000 0.00000 2.12452 A56 2.08055 -0.00000 0.00000 -0.00000 -0.00000 2.08055 A57 2.07811 0.00000 0.00000 -0.00000 -0.00000 2.07811 A58 2.10668 -0.00000 0.00000 0.00000 0.00000 2.10668 A59 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A60 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 A61 2.09060 -0.00000 0.00000 0.00000 0.00000 2.09060 A62 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A63 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A64 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A65 2.09307 0.00000 0.00000 0.00000 0.00000 2.09307 A66 2.09641 -0.00000 0.00000 0.00000 0.00000 2.09641 A67 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A68 2.09076 0.00000 0.00000 0.00000 0.00000 2.09077 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10627 -0.00000 0.00000 0.00000 0.00000 2.10627 A71 2.07493 0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A73 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08639 D3 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D4 3.12942 -0.00000 0.00000 0.00001 0.00001 3.12943 D5 -2.88582 -0.00000 0.00000 0.00000 0.00000 -2.88582 D6 -0.79290 0.00000 0.00000 0.00000 0.00000 -0.79290 D7 1.26886 -0.00000 0.00000 0.00000 0.00000 1.26886 D8 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D9 3.13751 0.00000 0.00000 0.00000 0.00000 3.13751 D10 -0.00589 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D11 3.13453 0.00000 0.00000 0.00000 0.00000 3.13453 D12 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D13 -3.10350 -0.00000 0.00000 -0.00000 -0.00000 -3.10350 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00115 D15 -3.13355 0.00000 0.00000 0.00000 0.00000 -3.13355 D16 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D17 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D18 3.10104 0.00000 0.00000 0.00000 0.00000 3.10104 D19 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D20 1.78462 -0.00000 0.00000 -0.00000 -0.00000 1.78462 D21 -0.32919 -0.00000 0.00000 -0.00000 -0.00000 -0.32919 D22 -2.40820 -0.00000 0.00000 -0.00000 -0.00000 -2.40821 D23 -1.30471 -0.00000 0.00000 -0.00000 -0.00000 -1.30472 D24 2.86467 0.00000 0.00000 -0.00000 -0.00000 2.86466 D25 0.78565 0.00000 0.00000 -0.00000 -0.00000 0.78565 D26 0.01000 -0.00000 0.00000 -0.00000 -0.00000 0.01000 D27 -3.08264 -0.00000 0.00000 -0.00000 -0.00000 -3.08264 D28 -0.01228 -0.00000 0.00000 0.00000 0.00000 -0.01228 D29 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D30 1.14398 0.00000 0.00000 0.00000 0.00000 1.14398 D31 -0.96065 0.00000 0.00000 0.00000 0.00000 -0.96065 D32 -3.00860 0.00000 0.00000 0.00000 0.00000 -3.00859 D33 -3.05028 -0.00000 0.00000 0.00000 0.00000 -3.05028 D34 1.12827 0.00000 0.00000 0.00000 0.00000 1.12827 D35 -0.91968 0.00000 0.00000 0.00000 0.00000 -0.91967 D36 -0.96376 -0.00000 0.00000 0.00000 0.00000 -0.96376 D37 -3.06839 0.00000 0.00000 0.00000 0.00000 -3.06839 D38 1.16685 0.00000 0.00000 0.00000 0.00000 1.16685 D39 -0.05642 -0.00000 0.00000 0.00000 0.00000 -0.05642 D40 -3.13172 -0.00000 0.00000 0.00000 0.00000 -3.13172 D41 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 D42 -1.09328 0.00000 0.00000 0.00000 0.00000 -1.09328 D43 -2.18576 0.00000 0.00000 0.00000 0.00000 -2.18576 D44 1.02212 0.00000 0.00000 0.00000 0.00000 1.02213 D45 0.09828 -0.00000 0.00000 -0.00001 -0.00001 0.09827 D46 -3.02620 -0.00000 0.00000 -0.00000 -0.00000 -3.02620 D47 -1.96280 -0.00000 0.00000 -0.00001 -0.00001 -1.96281 D48 1.19591 -0.00000 0.00000 -0.00000 -0.00000 1.19590 D49 2.22108 -0.00000 0.00000 -0.00001 -0.00001 2.22107 D50 -0.90340 -0.00000 0.00000 -0.00000 -0.00000 -0.90340 D51 -3.10213 -0.00000 0.00000 -0.00000 -0.00000 -3.10213 D52 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D53 -0.02502 -0.00000 0.00000 -0.00000 -0.00000 -0.02502 D54 3.03977 -0.00000 0.00000 -0.00000 -0.00000 3.03977 D55 0.06413 -0.00000 0.00000 -0.00000 -0.00000 0.06413 D56 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01197 -0.00000 0.00000 -0.00000 -0.00000 -3.01197 D58 0.08240 0.00000 0.00000 0.00000 0.00000 0.08241 D59 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D60 -0.06776 -0.00000 0.00000 -0.00000 -0.00000 -0.06776 D61 0.07526 -0.00000 0.00000 -0.00000 -0.00000 0.07526 D62 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D63 -3.10994 0.00000 0.00000 0.00000 0.00000 -3.10994 D64 0.10789 -0.00000 0.00000 0.00000 0.00000 0.10789 D65 0.10167 0.00000 0.00000 0.00000 0.00000 0.10168 D66 -2.96368 0.00000 0.00000 0.00000 0.00000 -2.96368 D67 -0.04347 -0.00000 0.00000 -0.00000 -0.00000 -0.04347 D68 3.01821 0.00000 0.00000 -0.00000 -0.00000 3.01821 D69 3.04514 0.00000 0.00000 0.00000 0.00000 3.04514 D70 -0.04804 -0.00000 0.00000 -0.00000 -0.00000 -0.04804 D71 0.08354 -0.00000 0.00000 0.00000 0.00000 0.08354 D72 -3.11354 -0.00000 0.00000 0.00000 0.00000 -3.11354 D73 -3.07486 -0.00000 0.00000 -0.00000 -0.00000 -3.07487 D74 0.01124 -0.00000 0.00000 0.00000 0.00000 0.01124 D75 0.00900 0.00000 0.00000 0.00000 0.00000 0.00900 D76 3.13834 0.00000 0.00000 0.00000 0.00000 3.13835 D77 -3.12208 0.00000 0.00000 -0.00001 -0.00001 -3.12208 D78 0.00727 -0.00000 0.00000 -0.00001 -0.00001 0.00726 D79 -3.05995 -0.00000 0.00000 -0.00007 -0.00007 -3.06001 D80 0.08101 -0.00000 0.00000 -0.00006 -0.00006 0.08094 D81 0.09448 -0.00000 0.00000 -0.00007 -0.00007 0.09441 D82 -3.04774 -0.00000 0.00000 -0.00007 -0.00007 -3.04781 D83 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D84 0.01063 -0.00000 0.00000 -0.00001 -0.00001 0.01062 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00363 D86 -3.13033 -0.00000 0.00000 -0.00001 -0.00001 -3.13034 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D89 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00331 D90 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D91 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D92 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D93 3.13277 -0.00000 0.00000 0.00001 0.00001 3.13277 D94 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00613 D95 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00129 D96 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D97 3.13762 0.00000 0.00000 0.00000 0.00000 3.13763 D98 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D99 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D100 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D101 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D102 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D103 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D104 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D105 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D106 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 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=-9.122454D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190771 5.343900 7.724503 2 9 0 -0.329451 7.413380 1.480347 3 9 0 2.979687 10.161962 4.814409 4 8 0 2.742720 5.924899 5.047980 5 1 0 1.793288 5.749207 5.016854 6 7 0 5.123521 6.102802 1.592568 7 7 0 4.904813 8.157573 2.514436 8 7 0 4.748804 7.196868 3.450201 9 7 0 1.894991 7.712879 8.752999 10 7 0 -0.120242 9.175081 15.933934 11 6 0 5.127304 7.450671 1.422637 12 6 0 4.877240 5.981678 2.881364 13 6 0 4.435291 7.538678 4.812256 14 6 0 2.942120 7.316137 5.145048 15 6 0 2.031344 8.100118 4.136885 16 6 0 1.214604 7.398296 3.245245 17 6 0 0.449503 8.102240 2.327026 18 6 0 0.413382 9.500333 2.323223 19 6 0 1.258615 10.157737 3.183348 20 6 0 2.072195 9.492236 4.052196 21 6 0 2.592124 7.835282 6.479894 22 6 0 2.219602 7.112606 7.602423 23 6 0 1.741293 5.491677 9.351184 24 6 0 1.635966 6.830638 9.731971 25 6 0 1.261840 7.311126 11.071243 26 6 0 1.077459 6.430501 12.144854 27 6 0 0.721723 6.905796 13.396482 28 6 0 0.545356 8.281336 13.594105 29 6 0 0.730456 9.170815 12.527614 30 6 0 1.085707 8.685409 11.280079 31 6 0 0.178225 8.775244 14.884796 32 1 0 5.305161 7.926687 0.468052 33 1 0 4.782749 5.062431 3.441044 34 1 0 1.208770 6.315857 3.197535 35 1 0 -0.322791 10.007323 1.701607 36 1 0 2.609462 8.912071 6.611832 37 1 0 1.565900 4.610386 9.952670 38 1 0 1.217383 5.362489 12.014302 39 1 0 0.581401 6.219773 14.224709 40 1 0 0.593933 10.235473 12.683891 41 1 0 1.231430 9.364603 10.447547 42 1 0 4.695954 8.585621 4.955312 43 1 0 5.025398 6.916179 5.490391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044412 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793919 4.937795 4.250108 0.000000 5 H 2.766519 4.447738 4.573941 0.966053 0.000000 6 N 6.839413 5.609377 5.608303 4.199967 4.789698 7 N 6.513645 5.387085 3.607432 4.009778 4.663037 8 N 5.314760 5.451227 3.712495 2.862721 3.644887 9 N 2.599491 7.611130 4.763094 4.200320 4.221982 10 N 9.349519 14.562058 11.585652 11.715982 11.600899 11 C 7.264655 5.457188 4.844324 4.599710 5.189320 12 C 5.574932 5.578732 4.981180 3.041977 3.758340 13 C 4.282067 5.815503 3.000068 2.350456 3.197537 14 C 3.332841 4.913519 2.865214 1.408803 1.947182 15 C 4.526937 3.619690 2.368459 2.463276 2.521467 16 C 5.023663 2.345037 3.635333 2.784940 2.488567 17 C 6.306600 1.340956 4.102605 4.171720 3.818074 18 C 7.043356 2.370151 3.637263 5.062988 4.819827 19 C 6.683114 3.599119 2.371174 4.857606 4.804451 20 C 5.541533 4.087046 1.361266 3.763918 3.875386 21 C 2.813738 5.805951 2.887470 2.392200 2.670269 22 C 1.773148 6.638370 4.201110 2.865219 2.953941 23 C 1.694096 8.362475 6.627783 4.439381 4.342285 24 C 2.558931 8.502455 6.089805 4.897453 4.840100 25 C 3.991686 9.722548 7.087047 6.355653 6.275162 26 C 4.686115 10.801719 8.442612 7.307144 7.196176 27 C 6.063743 11.973173 9.452671 8.645466 8.526671 28 C 6.766694 12.176279 9.302998 9.133316 9.029853 29 C 6.312502 11.236284 8.095365 8.398220 8.321570 30 C 5.002897 9.982759 6.897264 7.014640 6.953412 31 C 8.191109 13.483014 10.544376 10.557654 10.447087 32 H 8.308206 5.747789 5.412496 5.616849 6.145427 33 H 5.014538 5.958682 5.580536 2.736387 3.448437 34 H 4.733124 2.553314 4.532434 2.435159 1.993157 35 H 8.021270 2.603371 4.540904 6.104241 5.796568 36 H 3.761008 6.100444 2.220366 3.374402 3.635079 37 H 2.427599 9.123014 7.695487 5.212373 5.070592 38 H 4.398887 10.842649 8.830578 7.153503 7.031749 39 H 6.753511 12.832502 10.480762 9.432423 9.299177 40 H 7.146532 11.590351 8.223501 9.028039 8.963732 41 H 4.949885 9.308829 5.951842 6.578061 6.548221 42 H 4.945009 6.221272 2.334583 3.301992 4.058879 43 H 3.936804 6.708359 3.895766 2.527644 3.468804 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017950 6.940926 6.044020 0.000000 10 N 15.575966 14.365564 13.544908 7.600331 0.000000 11 C 1.358544 1.319559 2.078147 8.015660 15.527011 12 C 1.317695 2.206788 1.347872 6.809329 14.336744 13 C 3.591906 2.425584 1.438860 4.691793 12.129403 14 C 4.341751 3.388259 2.480089 3.777723 11.368104 15 C 4.474860 3.300373 2.944823 4.634335 12.039736 16 C 4.437259 3.837737 3.545863 5.558529 12.881833 17 C 5.136498 4.459593 4.534887 6.598043 13.661023 18 C 5.853416 4.691750 5.037054 6.836093 13.625051 19 C 5.823278 4.212228 4.584689 6.115824 12.862515 20 C 5.181565 3.488518 3.577058 5.029419 12.086483 21 C 5.770217 4.601875 3.773311 2.380753 9.926272 22 C 6.750615 5.847215 4.862603 1.337731 8.896221 23 C 8.485814 7.990993 6.839181 2.305469 7.769517 24 C 8.884968 8.033612 7.020293 1.343067 6.858938 25 C 10.306206 9.338451 8.381662 2.436502 5.387973 26 C 11.306137 10.506015 9.469059 3.717194 4.829528 27 C 12.623510 11.725362 10.734552 4.856941 3.506740 28 C 13.028526 11.907109 11.033759 5.057763 2.591641 29 C 12.177312 10.895671 10.121413 4.210634 3.510944 30 C 10.808407 9.576047 8.771603 2.826108 4.832438 31 C 14.431951 13.256997 12.414968 6.455606 1.161741 32 H 2.150369 2.097922 3.120157 8.961882 16.437366 33 H 2.148339 3.233172 2.134727 6.601583 14.036578 34 H 4.236340 4.185603 3.656755 5.769381 13.120873 35 H 6.702199 5.604472 6.056179 7.739842 14.258078 36 H 6.277379 4.756738 4.185046 2.555998 9.717101 37 H 9.207348 8.891468 7.687839 3.342600 7.710710 38 H 11.154304 10.566791 9.443501 4.076712 5.629264 39 H 13.424437 12.632397 11.593618 5.821898 3.485341 40 H 12.673341 11.239181 10.571524 4.848520 3.492457 41 H 10.207760 8.825243 8.126121 2.457641 5.653617 42 H 4.201814 2.486910 2.048606 4.798906 12.003056 43 H 3.982993 3.226749 2.077900 4.591164 11.859504 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519507 0.000000 14 C 4.318504 3.263394 1.545909 0.000000 15 C 4.168200 3.763409 2.559355 1.568608 0.000000 16 C 4.316696 3.943871 3.584418 2.569107 1.398084 17 C 4.808771 4.940539 4.730800 3.843481 2.403708 18 C 5.218547 5.711260 5.120461 4.373548 2.804955 19 C 5.039352 5.533996 4.427649 3.841503 2.395858 20 C 4.518435 4.643613 3.158845 2.585827 1.395289 21 C 5.670177 4.648335 2.503248 1.474388 2.423696 22 C 6.838039 5.534477 3.588293 2.569465 3.608404 23 C 8.841073 7.206443 5.661245 4.739432 5.837552 24 C 9.034318 7.626100 5.704484 4.793914 5.750904 25 C 10.395041 9.050561 7.021217 6.159801 7.021394 26 C 11.506864 10.022575 8.140644 7.297848 8.235599 27 C 12.770239 11.344163 9.374437 8.554806 9.427707 28 C 13.031841 11.782040 9.633483 8.835307 9.574968 29 C 12.066966 10.973447 8.713003 7.926762 8.558215 30 C 10.725122 9.603348 7.373428 6.554371 7.229248 31 C 14.404083 13.189660 11.004897 10.228920 10.927372 32 H 1.081415 3.128938 4.447397 5.275512 4.920192 33 H 3.145850 1.080363 2.851798 3.372053 4.157159 34 H 4.448929 3.697203 3.809600 2.792467 2.177750 35 H 6.026427 6.681165 6.197554 5.455218 3.887153 36 H 5.950039 5.257985 2.908321 2.192970 2.668118 37 H 9.670174 7.927722 6.575116 5.685798 6.798399 38 H 11.481783 9.858423 8.182921 7.346979 8.379191 39 H 13.640872 12.131875 10.256034 9.445382 10.363505 40 H 12.454815 11.512213 9.164681 8.418471 8.926210 41 H 10.014488 9.054460 6.734629 5.936259 6.485618 42 H 3.735500 3.333863 1.088347 2.173367 2.829431 43 H 4.103985 2.775296 1.093435 2.149251 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398566 0.000000 19 C 2.760486 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542805 4.680641 4.979681 4.247264 2.984885 22 C 4.480697 5.651765 6.069072 5.452022 4.276504 23 C 6.418340 7.604114 8.199080 7.749018 6.647800 24 C 6.525136 7.606437 7.969412 7.355028 6.287626 25 C 7.826626 8.817431 9.057614 8.385826 7.394656 26 C 8.953126 9.978917 10.311610 9.707403 8.709468 27 C 10.175122 11.137255 11.377336 10.731797 9.789236 28 C 10.408004 11.268910 11.337379 10.602522 9.738868 29 C 9.462484 10.260253 10.214632 9.411071 8.586983 30 C 8.138294 8.994554 9.018946 8.231324 7.339375 31 C 11.766445 12.578717 12.584680 11.832262 11.020274 32 H 4.972389 5.202309 5.463289 5.359567 5.074357 33 H 4.269223 5.409112 6.327390 6.200651 5.229128 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395075 36 H 3.946017 4.866294 4.853966 3.889855 2.678990 37 H 7.272235 8.461077 9.135006 8.757353 7.674919 38 H 9.002270 10.096494 10.568121 10.048972 9.010030 39 H 11.060673 12.046408 12.346484 11.742138 10.789416 40 H 9.875366 10.575264 10.388286 9.524083 8.788847 41 H 7.465910 8.255170 8.166533 7.307420 6.451643 42 H 4.056336 5.017359 5.109306 4.174530 2.919192 43 H 4.449188 5.687920 6.162751 5.478942 4.174433 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802724 2.431944 0.000000 24 C 3.535471 2.226008 1.396034 0.000000 25 C 4.808834 3.604085 2.549289 1.471220 0.000000 26 C 6.029875 4.733226 3.021036 2.508793 1.400763 27 C 7.225064 5.988116 4.404963 3.777583 2.421313 28 C 7.416214 6.330030 5.216785 4.267321 2.796335 29 C 6.467177 5.541776 4.964631 3.756594 2.421122 30 C 5.102332 4.157473 3.788187 2.477822 1.401175 31 C 8.795046 7.743678 6.621621 5.697202 4.226234 32 H 6.596300 7.815540 9.876257 10.024196 11.364639 33 H 4.660703 5.300002 6.660665 7.252900 8.699044 34 H 3.872493 4.589078 6.231392 6.568589 7.936540 35 H 6.003875 7.047183 9.119623 8.855213 9.877784 36 H 1.084980 2.090774 4.467310 3.874961 4.925998 37 H 4.849048 3.494580 1.081306 2.232294 2.938988 38 H 6.215649 4.850982 2.717236 2.745853 2.165299 39 H 8.163029 6.880081 5.062284 4.655100 3.405642 40 H 6.945738 6.181943 5.909905 4.625210 3.405663 41 H 4.464592 3.760679 4.057281 2.663959 2.146320 42 H 2.704341 3.912709 6.134020 5.938010 7.128961 43 H 2.782928 3.517350 5.265004 5.430154 6.742867 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450572 1.429900 2.453109 3.718277 32 H 12.508387 13.754797 13.966918 12.957963 11.630967 33 H 9.558091 10.908744 11.463049 10.764091 9.393858 34 H 8.949017 10.227599 10.601505 9.768825 8.423624 35 H 11.127253 12.144159 12.048412 10.909239 9.771308 36 H 6.254563 7.322580 7.308249 6.212414 4.915866 37 H 2.890858 4.223907 5.270430 5.303378 4.312588 38 H 1.085021 2.130234 3.386305 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873209 3.397792 2.148303 1.084273 42 H 8.332320 9.479962 9.588994 8.567811 7.283304 43 H 7.752676 9.001556 9.359733 8.547070 7.223007 31 32 33 34 35 31 C 0.000000 32 H 15.324753 0.000000 33 H 12.882007 4.161197 0.000000 34 H 11.987606 5.179312 3.795221 0.000000 35 H 13.250114 6.125728 7.317386 4.267364 0.000000 36 H 8.623896 6.781136 5.440294 4.512171 5.823057 37 H 6.602845 10.720910 7.276932 6.976247 10.038631 38 H 4.578918 12.514029 9.289921 8.868166 11.414828 39 H 2.669963 14.644899 11.630915 11.045424 13.114541 40 H 2.673773 13.294845 11.390205 10.282625 11.022840 41 H 4.598452 10.874430 8.956095 7.864989 8.906187 42 H 10.910568 4.576115 3.835806 4.516864 6.147815 43 H 10.733408 5.130623 2.774002 4.492686 7.246598 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612420 2.222037 0.000000 39 H 8.325707 4.670084 2.454650 0.000000 40 H 6.533273 6.328183 4.958126 4.301177 0.000000 41 H 4.100789 4.791592 4.297887 4.957766 2.483154 42 H 2.684041 7.111492 8.504021 10.413861 8.903906 43 H 3.328357 6.098913 7.712091 9.824581 9.077557 41 42 43 41 H 0.000000 42 H 6.540213 0.000000 43 H 6.705399 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179567 0.0584190 0.0553545 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3548818570 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.000059 -0.000035 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 360 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3070. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 894 530. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000260 -0.000000001 -0.000000044 2 9 -0.000000594 -0.000000182 0.000000294 3 9 -0.000000443 0.000000144 -0.000000067 4 8 -0.000000025 0.000000087 -0.000000053 5 1 -0.000000023 -0.000000010 0.000000023 6 7 -0.000000639 0.000000368 -0.000000396 7 7 -0.000000377 0.000000276 -0.000000266 8 7 -0.000000558 0.000000300 -0.000000256 9 7 0.000000180 -0.000000071 0.000000081 10 7 0.000000859 -0.000000329 0.000000275 11 6 -0.000000585 0.000000344 -0.000000390 12 6 -0.000000011 0.000000338 -0.000000294 13 6 -0.000000273 0.000000262 -0.000000284 14 6 -0.000000187 0.000000077 -0.000000040 15 6 -0.000000359 0.000000080 -0.000000018 16 6 -0.000000419 -0.000000058 0.000000099 17 6 -0.000000596 -0.000000096 0.000000181 18 6 -0.000000701 -0.000000180 0.000000182 19 6 -0.000000680 -0.000000017 0.000000111 20 6 -0.000000601 -0.000000032 0.000000092 21 6 -0.000000053 -0.000000020 -0.000000030 22 6 0.000000182 0.000000010 -0.000000045 23 6 0.000000538 -0.000000067 0.000000080 24 6 0.000000312 -0.000000080 -0.000000014 25 6 0.000000520 -0.000000157 0.000000117 26 6 0.000000700 -0.000000156 0.000000094 27 6 0.000000832 -0.000000251 0.000000145 28 6 0.000000684 -0.000000237 0.000000192 29 6 0.000000460 -0.000000194 0.000000141 30 6 0.000000400 -0.000000167 0.000000126 31 6 0.000000768 -0.000000268 0.000000284 32 1 -0.000000770 0.000000388 -0.000000358 33 1 -0.000000134 0.000000303 -0.000000323 34 1 -0.000000289 -0.000000044 0.000000080 35 1 -0.000000824 -0.000000196 0.000000312 36 1 -0.000000160 0.000000056 -0.000000049 37 1 0.000000656 -0.000000075 0.000000031 38 1 0.000000810 -0.000000140 0.000000087 39 1 0.000000964 -0.000000235 0.000000176 40 1 0.000000379 -0.000000214 0.000000214 41 1 0.000000208 -0.000000135 0.000000122 42 1 -0.000000314 0.000000278 -0.000000274 43 1 -0.000000095 0.000000301 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000964 RMS 0.000000343 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 0.000000026 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 47 DE= 3.23D-11 DEPred=-9.12D-12 R=-3.54D+00 Trust test=-3.54D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00336 0.00452 0.00487 0.00901 Eigenvalues --- 0.01236 0.01510 0.01544 0.01714 0.01796 Eigenvalues --- 0.01834 0.01886 0.01957 0.02032 0.02071 Eigenvalues --- 0.02075 0.02083 0.02138 0.02143 0.02174 Eigenvalues --- 0.02179 0.02188 0.02210 0.02216 0.02239 Eigenvalues --- 0.02298 0.02319 0.02423 0.02489 0.02511 Eigenvalues --- 0.02553 0.03463 0.04242 0.04776 0.04883 Eigenvalues --- 0.05506 0.06164 0.06407 0.07240 0.07431 Eigenvalues --- 0.07916 0.08217 0.09458 0.12671 0.12892 Eigenvalues --- 0.15564 0.15632 0.15806 0.15963 0.15981 Eigenvalues --- 0.15994 0.16002 0.16007 0.16015 0.16111 Eigenvalues --- 0.16242 0.16553 0.19231 0.20963 0.22039 Eigenvalues --- 0.22545 0.22950 0.23355 0.23405 0.23666 Eigenvalues --- 0.23888 0.24442 0.24576 0.24756 0.24904 Eigenvalues --- 0.25057 0.25184 0.25258 0.25861 0.25981 Eigenvalues --- 0.27318 0.28541 0.32092 0.33583 0.34246 Eigenvalues --- 0.34441 0.34710 0.34953 0.35241 0.35327 Eigenvalues --- 0.35367 0.35388 0.35460 0.35546 0.35714 Eigenvalues --- 0.35861 0.35955 0.36427 0.36856 0.39483 Eigenvalues --- 0.40407 0.40719 0.40985 0.41878 0.42471 Eigenvalues --- 0.43492 0.43808 0.44691 0.45521 0.45713 Eigenvalues --- 0.46264 0.46666 0.46842 0.47232 0.49022 Eigenvalues --- 0.49335 0.51092 0.51774 0.52433 0.52696 Eigenvalues --- 0.53065 0.54141 0.54604 0.55865 0.56969 Eigenvalues --- 0.60322 0.66511 1.26797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.44042741D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.40883787D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 0.00000 0.00000 0.00000 0.00000 3.35076 R2 3.20138 0.00000 0.00000 0.00000 0.00000 3.20138 R3 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R4 2.57242 0.00000 0.00000 0.00000 0.00000 2.57242 R5 1.82558 -0.00000 0.00000 0.00000 0.00000 1.82558 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49008 0.00000 0.00000 0.00000 0.00000 2.49008 R9 2.55144 0.00000 0.00000 -0.00000 -0.00000 2.55144 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.54711 0.00000 0.00000 0.00000 0.00000 2.54711 R12 2.71905 0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.52795 0.00000 0.00000 0.00000 0.00000 2.52795 R14 2.53803 -0.00000 0.00000 -0.00000 -0.00000 2.53803 R15 2.19537 0.00000 0.00000 -0.00000 -0.00000 2.19537 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04159 -0.00000 0.00000 0.00000 0.00000 2.04159 R18 2.92134 0.00000 0.00000 0.00000 0.00000 2.92134 R19 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R20 2.06629 -0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.96424 0.00000 0.00000 0.00000 0.00000 2.96424 R22 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R23 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R24 2.63671 0.00000 0.00000 -0.00000 -0.00000 2.63671 R25 2.62124 0.00000 0.00000 0.00000 0.00000 2.62124 R26 2.04753 -0.00000 0.00000 -0.00000 -0.00000 2.04753 R27 2.64291 -0.00000 0.00000 -0.00000 -0.00000 2.64291 R28 2.59548 0.00000 0.00000 0.00000 0.00000 2.59548 R29 2.05746 -0.00000 0.00000 -0.00000 -0.00000 2.05746 R30 2.57703 0.00000 0.00000 0.00000 0.00000 2.57703 R31 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R32 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R33 2.63812 -0.00000 0.00000 -0.00000 -0.00000 2.63812 R34 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R35 2.78020 0.00000 0.00000 -0.00000 -0.00000 2.78020 R36 2.64706 -0.00000 0.00000 -0.00000 -0.00000 2.64706 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.61782 0.00000 0.00000 0.00000 0.00000 2.61782 R39 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.64753 0.00000 0.00000 0.00000 0.00000 2.64753 R43 2.70212 0.00000 0.00000 0.00000 0.00000 2.70212 R44 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R45 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R46 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 A1 1.55421 0.00000 0.00000 0.00000 0.00000 1.55421 A2 1.89750 -0.00000 0.00000 -0.00000 -0.00000 1.89750 A3 1.78653 0.00000 0.00000 0.00000 0.00000 1.78653 A4 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A5 1.91558 -0.00000 0.00000 -0.00000 -0.00000 1.91558 A6 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A7 2.25807 0.00000 0.00000 0.00000 0.00000 2.25807 A8 1.95948 0.00000 0.00000 -0.00000 -0.00000 1.95948 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.15028 0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A12 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A13 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87629 -0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91160 A18 1.91933 -0.00000 0.00000 -0.00000 -0.00000 1.91933 A19 1.88158 -0.00000 0.00000 -0.00000 -0.00000 1.88158 A20 1.91439 0.00000 0.00000 -0.00000 -0.00000 1.91439 A21 1.83800 -0.00000 0.00000 -0.00000 -0.00000 1.83800 A22 1.94668 0.00000 0.00000 0.00000 0.00000 1.94668 A23 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A24 1.92891 0.00000 0.00000 -0.00000 -0.00000 1.92891 A25 1.95357 0.00000 0.00000 -0.00000 -0.00000 1.95357 A26 1.84219 -0.00000 0.00000 0.00000 0.00000 1.84219 A27 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A28 2.11843 0.00000 0.00000 0.00000 0.00000 2.11843 A29 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A30 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A31 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A32 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 A33 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 A34 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A35 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A36 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 A37 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A38 2.15408 -0.00000 0.00000 -0.00000 -0.00000 2.15408 A39 2.13241 0.00000 0.00000 0.00000 0.00000 2.13241 A40 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 A41 2.11107 -0.00000 0.00000 -0.00000 -0.00000 2.11107 A42 2.10378 0.00000 0.00000 -0.00000 -0.00000 2.10378 A43 2.23121 0.00000 0.00000 -0.00000 -0.00000 2.23121 A44 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 A45 2.00785 0.00000 0.00000 0.00000 0.00000 2.00785 A46 1.96540 -0.00000 0.00000 -0.00000 -0.00000 1.96540 A47 2.18979 0.00000 0.00000 0.00000 0.00000 2.18980 A48 2.12684 0.00000 0.00000 -0.00000 -0.00000 2.12684 A49 1.94506 -0.00000 0.00000 -0.00000 -0.00000 1.94506 A50 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A51 2.23666 -0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 2.00056 0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A54 2.19042 -0.00000 0.00000 -0.00000 -0.00000 2.19042 A55 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A56 2.08055 -0.00000 0.00000 0.00000 0.00000 2.08055 A57 2.07811 -0.00000 0.00000 0.00000 0.00000 2.07811 A58 2.10668 0.00000 0.00000 -0.00000 -0.00000 2.10668 A59 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A60 2.07094 -0.00000 0.00000 0.00000 0.00000 2.07094 A61 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09060 A62 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A63 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A64 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A65 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A66 2.09641 0.00000 0.00000 -0.00000 -0.00000 2.09641 A67 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A68 2.09077 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10627 0.00000 0.00000 -0.00000 -0.00000 2.10627 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10198 -0.00000 0.00000 0.00000 0.00000 2.10198 A73 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D2 3.08639 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D4 3.12943 0.00000 0.00000 -0.00000 -0.00000 3.12942 D5 -2.88582 -0.00000 0.00000 -0.00000 -0.00000 -2.88582 D6 -0.79290 0.00000 0.00000 -0.00000 -0.00000 -0.79290 D7 1.26886 0.00000 0.00000 0.00000 0.00000 1.26886 D8 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D9 3.13751 -0.00000 0.00000 -0.00000 -0.00000 3.13751 D10 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00589 D11 3.13453 -0.00000 0.00000 -0.00000 -0.00000 3.13453 D12 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00482 D13 -3.10350 0.00000 0.00000 0.00000 0.00000 -3.10350 D14 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13355 -0.00000 0.00000 -0.00000 -0.00000 -3.13355 D16 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D17 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D18 3.10104 -0.00000 0.00000 -0.00000 -0.00000 3.10104 D19 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D20 1.78462 0.00000 0.00000 0.00000 0.00000 1.78462 D21 -0.32919 0.00000 0.00000 0.00000 0.00000 -0.32919 D22 -2.40821 0.00000 0.00000 0.00000 0.00000 -2.40820 D23 -1.30472 -0.00000 0.00000 0.00000 0.00000 -1.30471 D24 2.86466 -0.00000 0.00000 0.00000 0.00000 2.86466 D25 0.78565 -0.00000 0.00000 0.00000 0.00000 0.78565 D26 0.01000 0.00000 0.00000 0.00000 0.00000 0.01000 D27 -3.08264 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01228 0.00000 0.00000 -0.00000 -0.00000 -0.01228 D29 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D30 1.14398 -0.00000 0.00000 -0.00000 -0.00000 1.14398 D31 -0.96065 -0.00000 0.00000 -0.00000 -0.00000 -0.96065 D32 -3.00859 -0.00000 0.00000 -0.00000 -0.00000 -3.00860 D33 -3.05028 0.00000 0.00000 -0.00000 -0.00000 -3.05028 D34 1.12827 -0.00000 0.00000 -0.00000 -0.00000 1.12827 D35 -0.91967 -0.00000 0.00000 -0.00000 -0.00000 -0.91968 D36 -0.96376 0.00000 0.00000 -0.00000 -0.00000 -0.96376 D37 -3.06839 -0.00000 0.00000 -0.00000 -0.00000 -3.06839 D38 1.16685 -0.00000 0.00000 -0.00000 -0.00000 1.16685 D39 -0.05642 -0.00000 0.00000 -0.00000 -0.00000 -0.05642 D40 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D41 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 D42 -1.09328 -0.00000 0.00000 -0.00000 -0.00000 -1.09328 D43 -2.18576 0.00000 0.00000 -0.00000 -0.00000 -2.18576 D44 1.02213 0.00000 0.00000 -0.00000 -0.00000 1.02213 D45 0.09827 0.00000 0.00000 0.00000 0.00000 0.09828 D46 -3.02620 -0.00000 0.00000 0.00000 0.00000 -3.02620 D47 -1.96281 0.00000 0.00000 0.00000 0.00000 -1.96280 D48 1.19590 0.00000 0.00000 0.00000 0.00000 1.19591 D49 2.22107 0.00000 0.00000 0.00000 0.00000 2.22108 D50 -0.90340 0.00000 0.00000 0.00000 0.00000 -0.90340 D51 -3.10213 0.00000 0.00000 0.00000 0.00000 -3.10213 D52 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D53 -0.02502 0.00000 0.00000 0.00000 0.00000 -0.02502 D54 3.03977 0.00000 0.00000 0.00000 0.00000 3.03977 D55 0.06413 0.00000 0.00000 0.00000 0.00000 0.06413 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01197 0.00000 0.00000 0.00000 0.00000 -3.01197 D58 0.08241 -0.00000 0.00000 -0.00000 -0.00000 0.08240 D59 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D60 -0.06776 0.00000 0.00000 0.00000 0.00000 -0.06776 D61 0.07526 0.00000 0.00000 0.00000 0.00000 0.07526 D62 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D63 -3.10994 -0.00000 0.00000 -0.00000 -0.00000 -3.10994 D64 0.10789 -0.00000 0.00000 -0.00000 -0.00000 0.10789 D65 0.10168 -0.00000 0.00000 -0.00000 -0.00000 0.10167 D66 -2.96368 -0.00000 0.00000 -0.00000 -0.00000 -2.96368 D67 -0.04347 0.00000 0.00000 0.00000 0.00000 -0.04347 D68 3.01821 -0.00000 0.00000 0.00000 0.00000 3.01821 D69 3.04514 -0.00000 0.00000 -0.00000 -0.00000 3.04514 D70 -0.04804 0.00000 0.00000 0.00000 0.00000 -0.04804 D71 0.08354 0.00000 0.00000 -0.00000 -0.00000 0.08354 D72 -3.11354 0.00000 0.00000 -0.00000 -0.00000 -3.11354 D73 -3.07487 0.00000 0.00000 0.00000 0.00000 -3.07487 D74 0.01124 0.00000 0.00000 -0.00000 -0.00000 0.01124 D75 0.00900 -0.00000 0.00000 -0.00000 -0.00000 0.00900 D76 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D77 -3.12208 -0.00000 0.00000 0.00000 0.00000 -3.12208 D78 0.00726 0.00000 0.00000 0.00000 0.00000 0.00727 D79 -3.06001 0.00000 0.00000 0.00004 0.00004 -3.05997 D80 0.08094 0.00000 0.00000 0.00004 0.00004 0.08099 D81 0.09441 0.00000 0.00000 0.00005 0.00005 0.09446 D82 -3.04781 0.00000 0.00000 0.00005 0.00005 -3.04777 D83 -3.13859 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01062 0.00000 0.00000 0.00000 0.00000 0.01062 D85 0.00363 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13034 0.00000 0.00000 0.00001 0.00001 -3.13034 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D89 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D90 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D91 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D92 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D93 3.13277 0.00000 0.00000 -0.00000 -0.00000 3.13277 D94 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D95 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D96 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D97 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13763 D98 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D99 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D100 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D101 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D102 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D103 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D104 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D105 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D106 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.430451D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190757 5.343901 7.724499 2 9 0 -0.329445 7.413404 1.480336 3 9 0 2.979697 10.161964 4.814413 4 8 0 2.742706 5.924901 5.047977 5 1 0 1.793272 5.749215 5.016850 6 7 0 5.123515 6.102786 1.592574 7 7 0 4.904823 8.157559 2.514440 8 7 0 4.748802 7.196856 3.450205 9 7 0 1.894987 7.712880 8.752999 10 7 0 -0.120239 9.175075 15.933938 11 6 0 5.127310 7.450654 1.422642 12 6 0 4.877232 5.981664 2.881370 13 6 0 4.435287 7.538670 4.812259 14 6 0 2.942114 7.316138 5.145048 15 6 0 2.031345 8.100125 4.136882 16 6 0 1.214604 7.398309 3.245239 17 6 0 0.449510 8.102258 2.327018 18 6 0 0.413398 9.500352 2.323216 19 6 0 1.258631 10.157750 3.183346 20 6 0 2.072203 9.492243 4.052196 21 6 0 2.592119 7.835283 6.479893 22 6 0 2.219595 7.112606 7.602422 23 6 0 1.741285 5.491678 9.351182 24 6 0 1.635962 6.830639 9.731971 25 6 0 1.261840 7.311125 11.071244 26 6 0 1.077511 6.430504 12.144866 27 6 0 0.721776 6.905798 13.396496 28 6 0 0.545358 8.281333 13.594107 29 6 0 0.730407 9.170809 12.527604 30 6 0 1.085658 8.685404 11.280069 31 6 0 0.178228 8.775240 14.884800 32 1 0 5.305172 7.926668 0.468056 33 1 0 4.782733 5.062419 3.441050 34 1 0 1.208764 6.315871 3.197527 35 1 0 -0.322769 10.007347 1.701597 36 1 0 2.609462 8.912071 6.611833 37 1 0 1.565886 4.610387 9.952668 38 1 0 1.217479 5.362497 12.014323 39 1 0 0.581496 6.219778 14.224732 40 1 0 0.593844 10.235463 12.683874 41 1 0 1.231341 9.364596 10.447528 42 1 0 4.695956 8.585611 4.955314 43 1 0 5.025389 6.916168 5.490396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044419 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793918 4.937795 4.250108 0.000000 5 H 2.766521 4.447739 4.573941 0.966053 0.000000 6 N 6.839406 5.609375 5.608309 4.199965 4.789697 7 N 6.513643 5.387086 3.607440 4.009778 4.663038 8 N 5.314756 5.451227 3.712500 2.862721 3.644887 9 N 2.599491 7.611137 4.763094 4.200319 4.221983 10 N 9.349518 14.562069 11.585655 11.715982 11.600899 11 C 7.264651 5.457187 4.844331 4.599708 5.189319 12 C 5.574926 5.578734 4.981184 3.041975 3.758340 13 C 4.282063 5.815503 3.000069 2.350456 3.197538 14 C 3.332841 4.913519 2.865215 1.408803 1.947182 15 C 4.526940 3.619690 2.368459 2.463276 2.521468 16 C 5.023669 2.345037 3.635333 2.784940 2.488569 17 C 6.306606 1.340956 4.102605 4.171720 3.818076 18 C 7.043362 2.370151 3.637263 5.062988 4.819828 19 C 6.683119 3.599119 2.371174 4.857606 4.804452 20 C 5.541535 4.087046 1.361266 3.763918 3.875386 21 C 2.813738 5.805953 2.887470 2.392199 2.670268 22 C 1.773148 6.638375 4.201111 2.865219 2.953942 23 C 1.694096 8.362486 6.627783 4.439380 4.342288 24 C 2.558931 8.502465 6.089805 4.897452 4.840102 25 C 3.991686 9.722559 7.087048 6.355653 6.275163 26 C 4.686114 10.801751 8.442609 7.307143 7.196186 27 C 6.063742 11.973203 9.452670 8.645466 8.526679 28 C 6.766693 12.176290 9.303000 9.133315 9.029854 29 C 6.312501 11.236276 8.095370 8.398219 8.321564 30 C 5.002896 9.982748 6.897269 7.014639 6.953405 31 C 8.191109 13.483025 10.544379 10.557654 10.447087 32 H 8.308203 5.747788 5.412504 5.616848 6.145427 33 H 5.014530 5.958683 5.580540 2.736385 3.448436 34 H 4.733130 2.553314 4.532434 2.435159 1.993159 35 H 8.021278 2.603371 4.540904 6.104241 5.796569 36 H 3.761008 6.100445 2.220365 3.374401 3.635078 37 H 2.427599 9.123025 7.695487 5.212373 5.070595 38 H 4.398887 10.842697 8.830572 7.153502 7.031765 39 H 6.753510 12.832544 10.480759 9.432423 9.299189 40 H 7.146531 11.590329 8.223510 9.028038 8.963721 41 H 4.949884 9.308799 5.951851 6.578060 6.548207 42 H 4.945006 6.221270 2.334584 3.301992 4.058879 43 H 3.936798 6.708359 3.895767 2.527645 3.468805 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017947 6.940927 6.044019 0.000000 10 N 15.575964 14.365567 13.544907 7.600332 0.000000 11 C 1.358544 1.319559 2.078147 8.015660 15.527012 12 C 1.317695 2.206788 1.347872 6.809326 14.336741 13 C 3.591906 2.425584 1.438860 4.691791 12.129402 14 C 4.341751 3.388261 2.480089 3.777723 11.368105 15 C 4.474861 3.300377 2.944824 4.634338 12.039741 16 C 4.437258 3.837738 3.545863 5.558534 12.881840 17 C 5.136498 4.459595 4.534888 6.598049 13.661033 18 C 5.853417 4.691754 5.037055 6.836100 13.625063 19 C 5.823282 4.212233 4.584691 6.115830 12.862525 20 C 5.181569 3.488525 3.577062 5.029422 12.086488 21 C 5.770216 4.601878 3.773311 2.380753 9.926273 22 C 6.750612 5.847216 4.862601 1.337732 8.896222 23 C 8.485808 7.990991 6.839176 2.305470 7.769515 24 C 8.884963 8.033611 7.020290 1.343067 6.858938 25 C 10.306202 9.338451 8.381658 2.436502 5.387973 26 C 11.306123 10.506005 9.469045 3.717193 4.829528 27 C 12.623498 11.725354 10.734540 4.856940 3.506740 28 C 13.028522 11.907111 11.033757 5.057763 2.591641 29 C 12.177317 10.895682 10.121421 4.210635 3.510944 30 C 10.808412 9.576059 8.771612 2.826111 4.832438 31 C 14.431948 13.256999 12.414967 6.455606 1.161741 32 H 2.150369 2.097922 3.120158 8.961883 16.437369 33 H 2.148339 3.233172 2.134727 6.601578 14.036571 34 H 4.236337 4.185602 3.656754 5.769386 13.120880 35 H 6.702200 5.604475 6.056180 7.739851 14.258094 36 H 6.277380 4.756742 4.185048 2.555998 9.717103 37 H 9.207341 8.891465 7.687834 3.342600 7.710706 38 H 11.154281 10.566771 9.443476 4.076709 5.629265 39 H 13.424419 12.632382 11.593600 5.821896 3.485341 40 H 12.673353 11.239200 10.571540 4.848523 3.492457 41 H 10.207773 8.825265 8.126140 2.457645 5.653617 42 H 4.201815 2.486910 2.048606 4.798905 12.003057 43 H 3.982994 3.226748 2.077900 4.591159 11.859499 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519507 0.000000 14 C 4.318504 3.263394 1.545909 0.000000 15 C 4.168202 3.763411 2.559355 1.568609 0.000000 16 C 4.316696 3.943872 3.584417 2.569108 1.398084 17 C 4.808772 4.940541 4.730800 3.843481 2.403709 18 C 5.218549 5.711262 5.120461 4.373549 2.804955 19 C 5.039357 5.534000 4.427649 3.841503 2.395858 20 C 4.518441 4.643617 3.158846 2.585827 1.395289 21 C 5.670178 4.648334 2.503248 1.474388 2.423698 22 C 6.838038 5.534474 3.588291 2.569465 3.608407 23 C 8.841069 7.206436 5.661241 4.739432 5.837556 24 C 9.034316 7.626095 5.704480 4.793913 5.750908 25 C 10.395039 9.050556 7.021213 6.159801 7.021398 26 C 11.506853 10.022560 8.140628 7.297846 8.235608 27 C 12.770230 11.344149 9.374423 8.554804 9.427716 28 C 13.031841 11.782035 9.633481 8.835307 9.574973 29 C 12.066975 10.973452 8.713012 7.926765 8.558214 30 C 10.725131 9.603354 7.373438 6.554373 7.229246 31 C 14.404084 13.189656 11.004896 10.228920 10.927377 32 H 1.081415 3.128938 4.447397 5.275513 4.920194 33 H 3.145850 1.080363 2.851798 3.372053 4.157160 34 H 4.448927 3.697202 3.809599 2.792467 2.177750 35 H 6.026429 6.681167 6.197554 5.455219 3.887153 36 H 5.950042 5.257986 2.908321 2.192970 2.668118 37 H 9.670170 7.927715 6.575112 5.685798 6.798403 38 H 11.481763 9.858397 8.182893 7.346974 8.379204 39 H 13.640857 12.131855 10.256014 9.445379 10.363517 40 H 12.454831 11.512224 9.164699 8.418476 8.926205 41 H 10.014505 9.054474 6.734652 5.936263 6.485611 42 H 3.735501 3.333863 1.088347 2.173367 2.829430 43 H 4.103985 2.775296 1.093435 2.149251 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398565 0.000000 19 C 2.760486 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542807 4.680643 4.979683 4.247266 2.984886 22 C 4.480701 5.651770 6.069077 5.452026 4.276506 23 C 6.418347 7.604124 8.199089 7.749025 6.647803 24 C 6.525142 7.606445 7.969421 7.355034 6.287629 25 C 7.826633 8.817441 9.057624 8.385834 7.394660 26 C 8.953145 9.978943 10.311635 9.707421 8.709476 27 C 10.175140 11.137279 11.377361 10.731814 9.789244 28 C 10.408012 11.268920 11.337390 10.602531 9.738873 29 C 9.462479 10.260247 10.214628 9.411070 8.586984 30 C 8.138289 8.994547 9.018940 8.231321 7.339374 31 C 11.766452 12.578728 12.584692 11.832271 11.020279 32 H 4.972389 5.202309 5.463291 5.359572 5.074364 33 H 4.269224 5.409114 6.327393 6.200654 5.229131 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395076 36 H 3.946018 4.866295 4.853968 3.889856 2.678990 37 H 7.272242 8.461087 9.135016 8.757360 7.674923 38 H 9.002299 10.096532 10.568157 10.048995 9.010040 39 H 11.060698 12.046441 12.346518 11.742161 10.789427 40 H 9.875354 10.575247 10.388271 9.524075 8.788845 41 H 7.465892 8.255146 8.166511 7.307406 6.451637 42 H 4.056335 5.017357 5.109304 4.174529 2.919192 43 H 4.449188 5.687920 6.162751 5.478941 4.174433 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802723 2.431944 0.000000 24 C 3.535471 2.226008 1.396034 0.000000 25 C 4.808834 3.604085 2.549288 1.471220 0.000000 26 C 6.029872 4.733225 3.021036 2.508793 1.400763 27 C 7.225062 5.988115 4.404963 3.777583 2.421313 28 C 7.416214 6.330030 5.216783 4.267321 2.796335 29 C 6.467180 5.541778 4.964629 3.756594 2.421122 30 C 5.102335 4.157475 3.788185 2.477821 1.401175 31 C 8.795047 7.743678 6.621620 5.697202 4.226234 32 H 6.596301 7.815540 9.876254 10.024195 11.364639 33 H 4.660701 5.299997 6.660656 7.252893 8.699036 34 H 3.872495 4.589082 6.231400 6.568595 7.936547 35 H 6.003878 7.047189 9.119635 8.855224 9.877797 36 H 1.084980 2.090774 4.467310 3.874961 4.925998 37 H 4.849048 3.494580 1.081306 2.232294 2.938987 38 H 6.215643 4.850978 2.717237 2.745852 2.165299 39 H 8.163026 6.880080 5.062285 4.655100 3.405642 40 H 6.945743 6.181945 5.909903 4.625210 3.405663 41 H 4.464599 3.760682 4.057279 2.663959 2.146320 42 H 2.704341 3.912708 6.134017 5.938008 7.128959 43 H 2.782926 3.517346 5.264996 5.430146 6.742859 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450572 1.429901 2.453109 3.718277 32 H 12.508378 13.754790 13.966919 12.957973 11.630976 33 H 9.558072 10.908727 11.463042 10.764093 9.393861 34 H 8.949037 10.227617 10.601511 9.768820 8.423618 35 H 11.127284 12.144189 12.048426 10.909235 9.771301 36 H 6.254559 7.322578 7.308250 6.212419 4.915871 37 H 2.890860 4.223906 5.270427 5.303374 4.312584 38 H 1.085021 2.130235 3.386305 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873210 3.397792 2.148303 1.084273 42 H 8.332304 9.479949 9.588994 8.567825 7.283319 43 H 7.752650 9.001533 9.359727 8.547080 7.223018 31 32 33 34 35 31 C 0.000000 32 H 15.324755 0.000000 33 H 12.882000 4.161197 0.000000 34 H 11.987613 5.179308 3.795220 0.000000 35 H 13.250129 6.125730 7.317388 4.267364 0.000000 36 H 8.623897 6.781140 5.440294 4.512172 5.823059 37 H 6.602842 10.720906 7.276922 6.976255 10.038643 38 H 4.578918 12.514012 9.289892 8.868196 11.414872 39 H 2.669963 14.644887 11.630893 11.045449 13.114583 40 H 2.673773 13.294862 11.390214 10.282612 11.022822 41 H 4.598453 10.874447 8.956107 7.864970 8.906161 42 H 10.910569 4.576115 3.835806 4.516862 6.147813 43 H 10.733403 5.130623 2.774002 4.492687 7.246598 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612412 2.222044 0.000000 39 H 8.325703 4.670085 2.454651 0.000000 40 H 6.533281 6.328177 4.958126 4.301177 0.000000 41 H 4.100799 4.791587 4.297887 4.957766 2.483154 42 H 2.684043 7.111489 8.503992 10.413839 8.903930 43 H 3.328356 6.098905 7.712049 9.824549 9.077578 41 42 43 41 H 0.000000 42 H 6.540244 0.000000 43 H 6.705427 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179567 0.0584191 0.0553544 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3545762940 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= -0.000041 0.000024 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2305. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3197 1118. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3023. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1709 220. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 5 cycles NFock= 5 Conv=0.49D-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 0.000000358 -0.000000029 -0.000000016 2 9 -0.000000589 -0.000000194 0.000000278 3 9 -0.000000518 0.000000092 -0.000000045 4 8 -0.000000097 0.000000034 -0.000000112 5 1 0.000000009 -0.000000013 0.000000027 6 7 -0.000000315 0.000000339 -0.000000285 7 7 -0.000000712 0.000000373 -0.000000348 8 7 -0.000000197 0.000000292 -0.000000305 9 7 0.000000198 -0.000000053 -0.000000002 10 7 0.000000860 -0.000000327 0.000000280 11 6 -0.000000603 0.000000375 -0.000000298 12 6 -0.000000507 0.000000277 -0.000000379 13 6 -0.000000194 0.000000244 -0.000000240 14 6 -0.000000124 0.000000122 -0.000000131 15 6 -0.000000363 -0.000000015 0.000000079 16 6 -0.000000392 -0.000000061 0.000000103 17 6 -0.000000566 -0.000000175 0.000000187 18 6 -0.000000727 -0.000000092 0.000000241 19 6 -0.000000652 -0.000000019 0.000000163 20 6 -0.000000480 0.000000033 -0.000000047 21 6 -0.000000101 0.000000092 -0.000000054 22 6 0.000000078 0.000000020 0.000000025 23 6 0.000000451 -0.000000049 -0.000000000 24 6 0.000000462 -0.000000096 0.000000081 25 6 0.000000482 -0.000000138 0.000000090 26 6 0.000000715 -0.000000167 0.000000100 27 6 0.000000785 -0.000000238 0.000000152 28 6 0.000000688 -0.000000237 0.000000183 29 6 0.000000497 -0.000000188 0.000000165 30 6 0.000000374 -0.000000154 0.000000142 31 6 0.000000781 -0.000000285 0.000000234 32 1 -0.000000756 0.000000387 -0.000000341 33 1 -0.000000141 0.000000309 -0.000000326 34 1 -0.000000288 -0.000000066 0.000000107 35 1 -0.000000840 -0.000000189 0.000000302 36 1 -0.000000163 0.000000045 -0.000000031 37 1 0.000000637 -0.000000089 0.000000027 38 1 0.000000790 -0.000000146 0.000000088 39 1 0.000000961 -0.000000239 0.000000160 40 1 0.000000391 -0.000000223 0.000000207 41 1 0.000000229 -0.000000131 0.000000136 42 1 -0.000000322 0.000000273 -0.000000270 43 1 -0.000000098 0.000000307 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000961 RMS 0.000000341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000022 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 48 DE= -7.28D-12 DEPred=-5.43D-12 R= 1.34D+00 Trust test= 1.34D+00 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00338 0.00462 0.00486 0.00903 Eigenvalues --- 0.01237 0.01511 0.01544 0.01711 0.01796 Eigenvalues --- 0.01837 0.01880 0.01962 0.02032 0.02067 Eigenvalues --- 0.02074 0.02076 0.02138 0.02143 0.02170 Eigenvalues --- 0.02179 0.02186 0.02210 0.02216 0.02231 Eigenvalues --- 0.02298 0.02317 0.02427 0.02489 0.02511 Eigenvalues --- 0.02553 0.03448 0.04259 0.04786 0.04884 Eigenvalues --- 0.05507 0.06166 0.06410 0.07260 0.07444 Eigenvalues --- 0.07913 0.08218 0.09461 0.12685 0.12911 Eigenvalues --- 0.15566 0.15636 0.15809 0.15963 0.15980 Eigenvalues --- 0.15993 0.16002 0.16007 0.16016 0.16111 Eigenvalues --- 0.16241 0.16553 0.19237 0.20950 0.22039 Eigenvalues --- 0.22555 0.22952 0.23360 0.23403 0.23670 Eigenvalues --- 0.23883 0.24446 0.24580 0.24748 0.24905 Eigenvalues --- 0.25057 0.25189 0.25254 0.25860 0.25974 Eigenvalues --- 0.27325 0.28563 0.32088 0.33579 0.34252 Eigenvalues --- 0.34444 0.34710 0.34953 0.35240 0.35328 Eigenvalues --- 0.35367 0.35389 0.35461 0.35546 0.35715 Eigenvalues --- 0.35861 0.35955 0.36439 0.36861 0.39482 Eigenvalues --- 0.40409 0.40757 0.40990 0.41876 0.42471 Eigenvalues --- 0.43499 0.43828 0.44690 0.45523 0.45713 Eigenvalues --- 0.46267 0.46667 0.46839 0.47236 0.49028 Eigenvalues --- 0.49328 0.51068 0.51764 0.52434 0.52687 Eigenvalues --- 0.53109 0.54151 0.54631 0.55878 0.56964 Eigenvalues --- 0.60319 0.66561 1.26799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.01406920D-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= 7.87602409D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 0.00000 0.00000 -0.00000 -0.00000 3.35076 R2 3.20138 -0.00000 0.00000 -0.00000 -0.00000 3.20138 R3 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R4 2.57242 -0.00000 0.00000 -0.00000 -0.00000 2.57242 R5 1.82558 -0.00000 0.00000 -0.00000 -0.00000 1.82558 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49008 -0.00000 0.00000 -0.00000 -0.00000 2.49008 R9 2.55144 0.00000 0.00000 0.00000 0.00000 2.55144 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.54711 0.00000 0.00000 -0.00000 -0.00000 2.54711 R12 2.71905 -0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.52795 -0.00000 0.00000 -0.00000 -0.00000 2.52795 R14 2.53803 -0.00000 0.00000 0.00000 0.00000 2.53803 R15 2.19537 0.00000 0.00000 0.00000 0.00000 2.19537 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R18 2.92134 -0.00000 0.00000 -0.00000 -0.00000 2.92134 R19 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.96424 -0.00000 0.00000 -0.00000 -0.00000 2.96424 R22 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R23 2.64200 -0.00000 0.00000 0.00000 0.00000 2.64200 R24 2.63671 0.00000 0.00000 0.00000 0.00000 2.63671 R25 2.62124 -0.00000 0.00000 -0.00000 -0.00000 2.62124 R26 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R27 2.64291 0.00000 0.00000 0.00000 0.00000 2.64291 R28 2.59548 0.00000 0.00000 -0.00000 -0.00000 2.59548 R29 2.05746 0.00000 0.00000 0.00000 0.00000 2.05746 R30 2.57703 -0.00000 0.00000 -0.00000 -0.00000 2.57703 R31 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R32 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R33 2.63812 -0.00000 0.00000 0.00000 0.00000 2.63812 R34 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R35 2.78020 -0.00000 0.00000 0.00000 0.00000 2.78020 R36 2.64706 -0.00000 0.00000 0.00000 0.00000 2.64706 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.61782 -0.00000 0.00000 -0.00000 -0.00000 2.61782 R39 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.64753 0.00000 0.00000 -0.00000 -0.00000 2.64753 R43 2.70212 0.00000 0.00000 -0.00000 -0.00000 2.70212 R44 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R45 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 A1 1.55421 -0.00000 0.00000 -0.00000 -0.00000 1.55421 A2 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A3 1.78653 0.00000 0.00000 -0.00000 -0.00000 1.78653 A4 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A5 1.91558 0.00000 0.00000 0.00000 0.00000 1.91558 A6 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A7 2.25807 -0.00000 0.00000 -0.00000 -0.00000 2.25807 A8 1.95948 -0.00000 0.00000 0.00000 0.00000 1.95948 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.15028 -0.00000 0.00000 -0.00000 -0.00000 2.15028 A11 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A12 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A13 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87629 0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.91160 0.00000 0.00000 0.00000 0.00000 1.91161 A18 1.91933 0.00000 0.00000 0.00000 0.00000 1.91933 A19 1.88158 0.00000 0.00000 0.00000 0.00000 1.88158 A20 1.91439 -0.00000 0.00000 0.00000 0.00000 1.91439 A21 1.83800 0.00000 0.00000 0.00000 0.00000 1.83800 A22 1.94668 -0.00000 0.00000 -0.00000 -0.00000 1.94668 A23 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A24 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A25 1.95357 -0.00000 0.00000 0.00000 0.00000 1.95357 A26 1.84219 -0.00000 0.00000 -0.00000 -0.00000 1.84219 A27 2.09232 -0.00000 0.00000 0.00000 0.00000 2.09232 A28 2.11843 0.00000 0.00000 -0.00000 -0.00000 2.11843 A29 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A30 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A31 2.13261 -0.00000 0.00000 0.00000 0.00000 2.13261 A32 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 A33 2.06880 -0.00000 0.00000 -0.00000 -0.00000 2.06880 A34 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A35 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A36 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 A37 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07661 A38 2.15408 -0.00000 0.00000 0.00000 0.00000 2.15408 A39 2.13241 -0.00000 0.00000 -0.00000 -0.00000 2.13241 A40 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06735 A41 2.11107 0.00000 0.00000 0.00000 0.00000 2.11107 A42 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A43 2.23121 -0.00000 0.00000 0.00000 0.00000 2.23121 A44 2.04401 0.00000 0.00000 -0.00000 -0.00000 2.04401 A45 2.00785 0.00000 0.00000 -0.00000 -0.00000 2.00785 A46 1.96540 0.00000 0.00000 0.00000 0.00000 1.96540 A47 2.18980 -0.00000 0.00000 -0.00000 -0.00000 2.18979 A48 2.12684 -0.00000 0.00000 0.00000 0.00000 2.12684 A49 1.94506 0.00000 0.00000 0.00000 0.00000 1.94506 A50 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23666 A52 2.00057 -0.00000 0.00000 -0.00000 -0.00000 2.00056 A53 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A54 2.19042 0.00000 0.00000 0.00000 0.00000 2.19042 A55 2.12452 -0.00000 0.00000 0.00000 0.00000 2.12452 A56 2.08055 0.00000 0.00000 -0.00000 -0.00000 2.08055 A57 2.07811 0.00000 0.00000 -0.00000 -0.00000 2.07811 A58 2.10668 -0.00000 0.00000 0.00000 0.00000 2.10668 A59 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A60 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 A61 2.09060 -0.00000 0.00000 0.00000 0.00000 2.09060 A62 2.10153 0.00000 0.00000 -0.00000 -0.00000 2.10153 A63 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A64 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A65 2.09307 -0.00000 0.00000 0.00000 0.00000 2.09307 A66 2.09641 -0.00000 0.00000 0.00000 0.00000 2.09641 A67 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A68 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10627 0.00000 0.00000 0.00000 0.00000 2.10627 A71 2.07493 0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A73 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08639 D3 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D4 3.12942 -0.00000 0.00000 0.00000 0.00000 3.12943 D5 -2.88582 0.00000 0.00000 0.00000 0.00000 -2.88582 D6 -0.79290 0.00000 0.00000 0.00000 0.00000 -0.79290 D7 1.26886 -0.00000 0.00000 0.00000 0.00000 1.26886 D8 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D9 3.13751 0.00000 0.00000 0.00000 0.00000 3.13751 D10 -0.00589 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D11 3.13453 0.00000 0.00000 0.00000 0.00000 3.13453 D12 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D13 -3.10350 -0.00000 0.00000 -0.00000 -0.00000 -3.10350 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00115 D15 -3.13355 0.00000 0.00000 0.00000 0.00000 -3.13355 D16 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D17 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D18 3.10104 0.00000 0.00000 0.00000 0.00000 3.10104 D19 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D20 1.78462 -0.00000 0.00000 -0.00000 -0.00000 1.78462 D21 -0.32919 -0.00000 0.00000 -0.00000 -0.00000 -0.32919 D22 -2.40820 -0.00000 0.00000 -0.00000 -0.00000 -2.40821 D23 -1.30471 -0.00000 0.00000 -0.00000 -0.00000 -1.30472 D24 2.86466 0.00000 0.00000 -0.00000 -0.00000 2.86466 D25 0.78565 0.00000 0.00000 -0.00000 -0.00000 0.78565 D26 0.01000 -0.00000 0.00000 -0.00000 -0.00000 0.01000 D27 -3.08264 -0.00000 0.00000 -0.00000 -0.00000 -3.08264 D28 -0.01228 -0.00000 0.00000 0.00000 0.00000 -0.01228 D29 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D30 1.14398 0.00000 0.00000 0.00000 0.00000 1.14398 D31 -0.96065 0.00000 0.00000 0.00000 0.00000 -0.96065 D32 -3.00860 0.00000 0.00000 0.00000 0.00000 -3.00859 D33 -3.05028 -0.00000 0.00000 0.00000 0.00000 -3.05028 D34 1.12827 -0.00000 0.00000 0.00000 0.00000 1.12827 D35 -0.91968 0.00000 0.00000 0.00000 0.00000 -0.91967 D36 -0.96376 -0.00000 0.00000 0.00000 0.00000 -0.96376 D37 -3.06839 0.00000 0.00000 0.00000 0.00000 -3.06839 D38 1.16685 0.00000 0.00000 0.00000 0.00000 1.16685 D39 -0.05642 0.00000 0.00000 0.00000 0.00000 -0.05642 D40 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D41 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 D42 -1.09328 0.00000 0.00000 0.00000 0.00000 -1.09328 D43 -2.18576 -0.00000 0.00000 0.00000 0.00000 -2.18576 D44 1.02213 -0.00000 0.00000 0.00000 0.00000 1.02213 D45 0.09828 -0.00000 0.00000 -0.00000 -0.00000 0.09827 D46 -3.02620 -0.00000 0.00000 -0.00000 -0.00000 -3.02620 D47 -1.96280 -0.00000 0.00000 -0.00000 -0.00000 -1.96281 D48 1.19591 -0.00000 0.00000 -0.00000 -0.00000 1.19590 D49 2.22108 -0.00000 0.00000 -0.00000 -0.00000 2.22107 D50 -0.90340 -0.00000 0.00000 -0.00000 -0.00000 -0.90340 D51 -3.10213 -0.00000 0.00000 -0.00000 -0.00000 -3.10213 D52 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D53 -0.02502 -0.00000 0.00000 -0.00000 -0.00000 -0.02502 D54 3.03977 -0.00000 0.00000 -0.00000 -0.00000 3.03977 D55 0.06413 -0.00000 0.00000 -0.00000 -0.00000 0.06413 D56 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01197 -0.00000 0.00000 -0.00000 -0.00000 -3.01197 D58 0.08240 0.00000 0.00000 0.00000 0.00000 0.08241 D59 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D60 -0.06776 -0.00000 0.00000 -0.00000 -0.00000 -0.06776 D61 0.07526 -0.00000 0.00000 -0.00000 -0.00000 0.07526 D62 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D63 -3.10994 0.00000 0.00000 0.00000 0.00000 -3.10994 D64 0.10789 0.00000 0.00000 0.00000 0.00000 0.10789 D65 0.10167 0.00000 0.00000 0.00000 0.00000 0.10167 D66 -2.96368 0.00000 0.00000 0.00000 0.00000 -2.96368 D67 -0.04347 -0.00000 0.00000 -0.00000 -0.00000 -0.04347 D68 3.01821 0.00000 0.00000 -0.00000 -0.00000 3.01821 D69 3.04514 0.00000 0.00000 0.00000 0.00000 3.04514 D70 -0.04804 -0.00000 0.00000 -0.00000 -0.00000 -0.04804 D71 0.08354 -0.00000 0.00000 0.00000 0.00000 0.08354 D72 -3.11354 -0.00000 0.00000 0.00000 0.00000 -3.11354 D73 -3.07487 -0.00000 0.00000 -0.00000 -0.00000 -3.07487 D74 0.01124 -0.00000 0.00000 0.00000 0.00000 0.01124 D75 0.00900 0.00000 0.00000 0.00000 0.00000 0.00900 D76 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D77 -3.12208 0.00000 0.00000 -0.00001 -0.00001 -3.12208 D78 0.00727 -0.00000 0.00000 -0.00000 -0.00000 0.00726 D79 -3.05997 -0.00000 0.00000 -0.00005 -0.00005 -3.06002 D80 0.08099 -0.00000 0.00000 -0.00005 -0.00005 0.08094 D81 0.09446 -0.00000 0.00000 -0.00005 -0.00005 0.09441 D82 -3.04777 -0.00000 0.00000 -0.00005 -0.00005 -3.04782 D83 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D84 0.01062 -0.00000 0.00000 -0.00001 -0.00001 0.01062 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00363 D86 -3.13034 -0.00000 0.00000 -0.00001 -0.00001 -3.13034 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D89 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00331 D90 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D91 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D92 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D93 3.13277 -0.00000 0.00000 0.00000 0.00000 3.13277 D94 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00613 D95 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00129 D96 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D97 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D98 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D99 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D100 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D101 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D102 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D103 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D104 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D105 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D106 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.344134D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190772 5.343900 7.724503 2 9 0 -0.329451 7.413378 1.480347 3 9 0 2.979685 10.161963 4.814409 4 8 0 2.742721 5.924899 5.047980 5 1 0 1.793289 5.749207 5.016854 6 7 0 5.123521 6.102803 1.592569 7 7 0 4.904813 8.157573 2.514436 8 7 0 4.748804 7.196869 3.450201 9 7 0 1.894991 7.712880 8.752999 10 7 0 -0.120241 9.175081 15.933935 11 6 0 5.127304 7.450672 1.422637 12 6 0 4.877241 5.981679 2.881365 13 6 0 4.435290 7.538679 4.812256 14 6 0 2.942120 7.316138 5.145048 15 6 0 2.031344 8.100118 4.136884 16 6 0 1.214604 7.398295 3.245245 17 6 0 0.449503 8.102238 2.327026 18 6 0 0.413381 9.500332 2.323223 19 6 0 1.258613 10.157736 3.183348 20 6 0 2.072193 9.492235 4.052195 21 6 0 2.592124 7.835282 6.479894 22 6 0 2.219603 7.112606 7.602423 23 6 0 1.741294 5.491677 9.351184 24 6 0 1.635966 6.830638 9.731971 25 6 0 1.261840 7.311126 11.071243 26 6 0 1.077454 6.430500 12.144853 27 6 0 0.721719 6.905796 13.396481 28 6 0 0.545356 8.281336 13.594105 29 6 0 0.730461 9.170816 12.527615 30 6 0 1.085712 8.685410 11.280080 31 6 0 0.178226 8.775244 14.884797 32 1 0 5.305161 7.926687 0.468052 33 1 0 4.782751 5.062432 3.441045 34 1 0 1.208771 6.315856 3.197534 35 1 0 -0.322792 10.007321 1.701606 36 1 0 2.609462 8.912071 6.611832 37 1 0 1.565901 4.610386 9.952670 38 1 0 1.217374 5.362488 12.014300 39 1 0 0.581394 6.219772 14.224707 40 1 0 0.593941 10.235474 12.683893 41 1 0 1.231438 9.364604 10.447549 42 1 0 4.695953 8.585622 4.955311 43 1 0 5.025399 6.916181 5.490392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044412 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793919 4.937795 4.250108 0.000000 5 H 2.766519 4.447737 4.573941 0.966053 0.000000 6 N 6.839412 5.609377 5.608304 4.199967 4.789698 7 N 6.513645 5.387086 3.607433 4.009778 4.663037 8 N 5.314760 5.451227 3.712496 2.862721 3.644886 9 N 2.599491 7.611130 4.763094 4.200320 4.221982 10 N 9.349519 14.562059 11.585652 11.715983 11.600899 11 C 7.264655 5.457188 4.844325 4.599710 5.189319 12 C 5.574932 5.578733 4.981180 3.041976 3.758340 13 C 4.282067 5.815503 3.000068 2.350456 3.197537 14 C 3.332841 4.913519 2.865214 1.408803 1.947182 15 C 4.526936 3.619690 2.368459 2.463276 2.521467 16 C 5.023663 2.345037 3.635333 2.784940 2.488567 17 C 6.306600 1.340956 4.102605 4.171720 3.818074 18 C 7.043356 2.370151 3.637263 5.062988 4.819827 19 C 6.683114 3.599119 2.371174 4.857606 4.804451 20 C 5.541532 4.087046 1.361266 3.763918 3.875386 21 C 2.813738 5.805951 2.887470 2.392200 2.670269 22 C 1.773148 6.638370 4.201110 2.865219 2.953942 23 C 1.694096 8.362475 6.627783 4.439381 4.342285 24 C 2.558931 8.502455 6.089805 4.897453 4.840101 25 C 3.991686 9.722548 7.087047 6.355653 6.275162 26 C 4.686114 10.801718 8.442612 7.307144 7.196176 27 C 6.063743 11.973172 9.452671 8.645466 8.526671 28 C 6.766694 12.176279 9.302998 9.133316 9.029853 29 C 6.312502 11.236286 8.095364 8.398220 8.321571 30 C 5.002897 9.982761 6.897264 7.014640 6.953413 31 C 8.191109 13.483015 10.544376 10.557654 10.447087 32 H 8.308206 5.747790 5.412496 5.616849 6.145427 33 H 5.014538 5.958682 5.580537 2.736386 3.448437 34 H 4.733124 2.553314 4.532434 2.435159 1.993157 35 H 8.021270 2.603371 4.540904 6.104241 5.796568 36 H 3.761008 6.100445 2.220366 3.374402 3.635080 37 H 2.427599 9.123014 7.695486 5.212373 5.070592 38 H 4.398887 10.842646 8.830579 7.153503 7.031748 39 H 6.753511 12.832499 10.480762 9.432423 9.299176 40 H 7.146532 11.590355 8.223501 9.028039 8.963734 41 H 4.949885 9.308833 5.951841 6.578062 6.548223 42 H 4.945009 6.221272 2.334583 3.301992 4.058879 43 H 3.936804 6.708359 3.895766 2.527644 3.468804 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017950 6.940926 6.044020 0.000000 10 N 15.575966 14.365564 13.544908 7.600331 0.000000 11 C 1.358544 1.319559 2.078147 8.015660 15.527011 12 C 1.317695 2.206788 1.347872 6.809329 14.336744 13 C 3.591906 2.425584 1.438860 4.691793 12.129403 14 C 4.341751 3.388259 2.480089 3.777723 11.368104 15 C 4.474860 3.300374 2.944823 4.634335 12.039737 16 C 4.437259 3.837737 3.545863 5.558529 12.881833 17 C 5.136499 4.459594 4.534888 6.598043 13.661024 18 C 5.853416 4.691751 5.037054 6.836094 13.625051 19 C 5.823279 4.212228 4.584689 6.115824 12.862516 20 C 5.181565 3.488519 3.577059 5.029420 12.086483 21 C 5.770217 4.601875 3.773311 2.380753 9.926272 22 C 6.750615 5.847216 4.862603 1.337731 8.896221 23 C 8.485814 7.990994 6.839181 2.305469 7.769517 24 C 8.884968 8.033613 7.020293 1.343067 6.858938 25 C 10.306206 9.338451 8.381662 2.436502 5.387973 26 C 11.306137 10.506016 9.469060 3.717194 4.829528 27 C 12.623510 11.725363 10.734553 4.856941 3.506740 28 C 13.028525 11.907109 11.033759 5.057763 2.591641 29 C 12.177312 10.895670 10.121412 4.210633 3.510944 30 C 10.808406 9.576046 8.771602 2.826108 4.832439 31 C 14.431951 13.256997 12.414968 6.455606 1.161741 32 H 2.150369 2.097922 3.120157 8.961882 16.437366 33 H 2.148339 3.233172 2.134727 6.601582 14.036578 34 H 4.236340 4.185603 3.656755 5.769381 13.120874 35 H 6.702200 5.604473 6.056179 7.739842 14.258079 36 H 6.277379 4.756738 4.185046 2.555998 9.717101 37 H 9.207348 8.891468 7.687839 3.342600 7.710710 38 H 11.154305 10.566793 9.443502 4.076712 5.629264 39 H 13.424437 12.632398 11.593619 5.821898 3.485341 40 H 12.673340 11.239180 10.571522 4.848520 3.492457 41 H 10.207759 8.825242 8.126120 2.457640 5.653617 42 H 4.201814 2.486910 2.048606 4.798906 12.003056 43 H 3.982993 3.226749 2.077900 4.591164 11.859504 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519507 0.000000 14 C 4.318504 3.263394 1.545909 0.000000 15 C 4.168200 3.763409 2.559355 1.568608 0.000000 16 C 4.316696 3.943871 3.584418 2.569108 1.398084 17 C 4.808772 4.940539 4.730800 3.843481 2.403708 18 C 5.218547 5.711260 5.120461 4.373548 2.804955 19 C 5.039352 5.533996 4.427649 3.841503 2.395858 20 C 4.518436 4.643614 3.158845 2.585827 1.395289 21 C 5.670177 4.648335 2.503248 1.474388 2.423696 22 C 6.838039 5.534477 3.588293 2.569465 3.608404 23 C 8.841073 7.206443 5.661245 4.739432 5.837552 24 C 9.034319 7.626100 5.704484 4.793914 5.750904 25 C 10.395041 9.050561 7.021217 6.159801 7.021394 26 C 11.506865 10.022576 8.140645 7.297848 8.235598 27 C 12.770239 11.344163 9.374437 8.554806 9.427707 28 C 13.031841 11.782039 9.633483 8.835307 9.574968 29 C 12.066965 10.973446 8.713001 7.926762 8.558215 30 C 10.725121 9.603347 7.373426 6.554370 7.229248 31 C 14.404083 13.189660 11.004897 10.228920 10.927372 32 H 1.081415 3.128938 4.447397 5.275513 4.920192 33 H 3.145850 1.080363 2.851798 3.372053 4.157159 34 H 4.448929 3.697203 3.809600 2.792467 2.177750 35 H 6.026428 6.681165 6.197555 5.455219 3.887153 36 H 5.950039 5.257985 2.908321 2.192970 2.668118 37 H 9.670174 7.927722 6.575116 5.685798 6.798399 38 H 11.481784 9.858424 8.182923 7.346979 8.379190 39 H 13.640873 12.131876 10.256036 9.445382 10.363504 40 H 12.454814 11.512211 9.164679 8.418471 8.926211 41 H 10.014487 9.054458 6.734627 5.936258 6.485620 42 H 3.735500 3.333863 1.088347 2.173367 2.829431 43 H 4.103985 2.775296 1.093435 2.149251 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398566 0.000000 19 C 2.760486 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542806 4.680641 4.979681 4.247264 2.984885 22 C 4.480697 5.651765 6.069072 5.452022 4.276504 23 C 6.418340 7.604114 8.199079 7.749018 6.647799 24 C 6.525136 7.606437 7.969412 7.355028 6.287626 25 C 7.826626 8.817431 9.057614 8.385826 7.394656 26 C 8.953125 9.978916 10.311609 9.707403 8.709468 27 C 10.175121 11.137254 11.377335 10.731797 9.789235 28 C 10.408005 11.268911 11.337379 10.602522 9.738868 29 C 9.462485 10.260254 10.214634 9.411072 8.586984 30 C 8.138296 8.994556 9.018948 8.231325 7.339375 31 C 11.766445 12.578718 12.584681 11.832262 11.020274 32 H 4.972389 5.202309 5.463289 5.359567 5.074358 33 H 4.269223 5.409112 6.327391 6.200651 5.229128 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395075 36 H 3.946017 4.866294 4.853966 3.889855 2.678990 37 H 7.272235 8.461077 9.135006 8.757353 7.674919 38 H 9.002269 10.096491 10.568118 10.048970 9.010029 39 H 11.060672 12.046406 12.346482 11.742137 10.789415 40 H 9.875368 10.575267 10.388288 9.524085 8.788848 41 H 7.465912 8.255174 8.166537 7.307422 6.451644 42 H 4.056336 5.017359 5.109306 4.174530 2.919192 43 H 4.449188 5.687920 6.162751 5.478942 4.174433 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802723 2.431944 0.000000 24 C 3.535471 2.226008 1.396034 0.000000 25 C 4.808834 3.604085 2.549289 1.471220 0.000000 26 C 6.029875 4.733226 3.021036 2.508793 1.400763 27 C 7.225064 5.988116 4.404963 3.777583 2.421313 28 C 7.416214 6.330030 5.216785 4.267322 2.796335 29 C 6.467176 5.541776 4.964631 3.756594 2.421122 30 C 5.102331 4.157473 3.788187 2.477821 1.401175 31 C 8.795046 7.743678 6.621621 5.697202 4.226234 32 H 6.596300 7.815540 9.876257 10.024197 11.364639 33 H 4.660703 5.300001 6.660665 7.252900 8.699044 34 H 3.872493 4.589078 6.231392 6.568589 7.936540 35 H 6.003875 7.047183 9.119623 8.855213 9.877784 36 H 1.084980 2.090774 4.467310 3.874961 4.925998 37 H 4.849048 3.494580 1.081306 2.232294 2.938988 38 H 6.215649 4.850982 2.717235 2.745853 2.165299 39 H 8.163029 6.880081 5.062284 4.655100 3.405642 40 H 6.945737 6.181943 5.909905 4.625210 3.405663 41 H 4.464592 3.760679 4.057282 2.663959 2.146320 42 H 2.704341 3.912709 6.134020 5.938010 7.128961 43 H 2.782928 3.517350 5.265004 5.430153 6.742867 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450573 1.429901 2.453109 3.718277 32 H 12.508387 13.754798 13.966918 12.957963 11.630966 33 H 9.558091 10.908744 11.463049 10.764090 9.393857 34 H 8.949016 10.227598 10.601505 9.768827 8.423626 35 H 11.127252 12.144157 12.048412 10.909241 9.771310 36 H 6.254563 7.322580 7.308249 6.212413 4.915865 37 H 2.890858 4.223907 5.270430 5.303378 4.312588 38 H 1.085021 2.130234 3.386305 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873209 3.397792 2.148303 1.084273 42 H 8.332322 9.479963 9.588994 8.567810 7.283303 43 H 7.752677 9.001557 9.359733 8.547069 7.223005 31 32 33 34 35 31 C 0.000000 32 H 15.324753 0.000000 33 H 12.882006 4.161197 0.000000 34 H 11.987607 5.179311 3.795221 0.000000 35 H 13.250115 6.125729 7.317386 4.267364 0.000000 36 H 8.623896 6.781137 5.440294 4.512172 5.823057 37 H 6.602845 10.720910 7.276931 6.976247 10.038631 38 H 4.578918 12.514030 9.289922 8.868164 11.414825 39 H 2.669963 14.644900 11.630916 11.045423 13.114539 40 H 2.673773 13.294844 11.390204 10.282627 11.022844 41 H 4.598453 10.874429 8.956094 7.864991 8.906191 42 H 10.910568 4.576115 3.835806 4.516864 6.147815 43 H 10.733408 5.130623 2.774002 4.492687 7.246598 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612420 2.222037 0.000000 39 H 8.325707 4.670083 2.454650 0.000000 40 H 6.533273 6.328183 4.958126 4.301177 0.000000 41 H 4.100788 4.791592 4.297887 4.957766 2.483154 42 H 2.684041 7.111492 8.504024 10.413863 8.903903 43 H 3.328357 6.098913 7.712093 9.824583 9.077554 41 42 43 41 H 0.000000 42 H 6.540211 0.000000 43 H 6.705395 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179567 0.0584190 0.0553545 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3548604023 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.000044 -0.000026 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2159 410. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2939 1276. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 5 cycles NFock= 5 Conv=0.49D-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 0.000000274 -0.000000007 -0.000000057 2 9 -0.000000596 -0.000000182 0.000000291 3 9 -0.000000491 0.000000106 -0.000000101 4 8 -0.000000035 0.000000081 -0.000000060 5 1 -0.000000013 -0.000000006 0.000000024 6 7 -0.000000617 0.000000348 -0.000000371 7 7 -0.000000397 0.000000296 -0.000000283 8 7 -0.000000529 0.000000276 -0.000000260 9 7 0.000000183 -0.000000074 0.000000069 10 7 0.000000855 -0.000000326 0.000000283 11 6 -0.000000590 0.000000364 -0.000000379 12 6 -0.000000049 0.000000333 -0.000000308 13 6 -0.000000258 0.000000265 -0.000000275 14 6 -0.000000191 0.000000054 -0.000000030 15 6 -0.000000370 0.000000130 -0.000000026 16 6 -0.000000418 -0.000000063 0.000000099 17 6 -0.000000596 -0.000000122 0.000000182 18 6 -0.000000699 -0.000000165 0.000000187 19 6 -0.000000649 -0.000000040 0.000000143 20 6 -0.000000560 0.000000003 0.000000106 21 6 -0.000000061 0.000000002 -0.000000017 22 6 0.000000178 0.000000020 -0.000000057 23 6 0.000000526 -0.000000060 0.000000079 24 6 0.000000322 -0.000000072 0.000000010 25 6 0.000000519 -0.000000150 0.000000105 26 6 0.000000706 -0.000000153 0.000000107 27 6 0.000000832 -0.000000226 0.000000155 28 6 0.000000683 -0.000000229 0.000000195 29 6 0.000000452 -0.000000210 0.000000157 30 6 0.000000386 -0.000000160 0.000000142 31 6 0.000000783 -0.000000286 0.000000236 32 1 -0.000000768 0.000000388 -0.000000359 33 1 -0.000000134 0.000000310 -0.000000326 34 1 -0.000000289 -0.000000049 0.000000081 35 1 -0.000000833 -0.000000191 0.000000304 36 1 -0.000000159 0.000000045 -0.000000051 37 1 0.000000652 -0.000000090 0.000000037 38 1 0.000000814 -0.000000146 0.000000087 39 1 0.000000971 -0.000000234 0.000000170 40 1 0.000000376 -0.000000224 0.000000208 41 1 0.000000205 -0.000000136 0.000000121 42 1 -0.000000316 0.000000277 -0.000000275 43 1 -0.000000098 0.000000303 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000971 RMS 0.000000342 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 0.000000027 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 49 DE= -6.82D-12 DEPred=-5.34D-12 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00089 0.00332 0.00449 0.00486 0.00900 Eigenvalues --- 0.01236 0.01513 0.01544 0.01712 0.01797 Eigenvalues --- 0.01835 0.01892 0.01956 0.02032 0.02071 Eigenvalues --- 0.02075 0.02086 0.02138 0.02143 0.02174 Eigenvalues --- 0.02179 0.02188 0.02210 0.02216 0.02247 Eigenvalues --- 0.02298 0.02320 0.02424 0.02489 0.02512 Eigenvalues --- 0.02553 0.03464 0.04252 0.04775 0.04884 Eigenvalues --- 0.05505 0.06160 0.06407 0.07227 0.07417 Eigenvalues --- 0.07905 0.08216 0.09455 0.12665 0.12882 Eigenvalues --- 0.15560 0.15626 0.15804 0.15963 0.15979 Eigenvalues --- 0.15993 0.16002 0.16007 0.16016 0.16110 Eigenvalues --- 0.16242 0.16541 0.19222 0.20961 0.22039 Eigenvalues --- 0.22552 0.22951 0.23351 0.23392 0.23663 Eigenvalues --- 0.23885 0.24441 0.24584 0.24746 0.24903 Eigenvalues --- 0.25057 0.25185 0.25263 0.25860 0.25981 Eigenvalues --- 0.27306 0.28545 0.32081 0.33579 0.34246 Eigenvalues --- 0.34442 0.34710 0.34951 0.35241 0.35327 Eigenvalues --- 0.35367 0.35387 0.35460 0.35547 0.35716 Eigenvalues --- 0.35859 0.35954 0.36432 0.36867 0.39475 Eigenvalues --- 0.40374 0.40732 0.40992 0.41877 0.42471 Eigenvalues --- 0.43479 0.43821 0.44682 0.45519 0.45703 Eigenvalues --- 0.46259 0.46665 0.46839 0.47238 0.49011 Eigenvalues --- 0.49325 0.51069 0.51754 0.52435 0.52628 Eigenvalues --- 0.53060 0.54134 0.54637 0.55882 0.56964 Eigenvalues --- 0.60316 0.66507 1.26797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.85918655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.85433418D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 0.00000 0.00000 0.00000 0.00000 3.35076 R2 3.20138 0.00000 0.00000 0.00000 0.00000 3.20138 R3 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R4 2.57242 -0.00000 0.00000 -0.00000 -0.00000 2.57242 R5 1.82558 -0.00000 0.00000 0.00000 0.00000 1.82558 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49008 0.00000 0.00000 0.00000 0.00000 2.49008 R9 2.55144 0.00000 0.00000 -0.00000 -0.00000 2.55144 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.54711 0.00000 0.00000 0.00000 0.00000 2.54711 R12 2.71905 0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.52795 0.00000 0.00000 0.00000 0.00000 2.52795 R14 2.53803 -0.00000 0.00000 -0.00000 -0.00000 2.53803 R15 2.19537 0.00000 0.00000 -0.00000 -0.00000 2.19537 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04159 -0.00000 0.00000 0.00000 0.00000 2.04159 R18 2.92134 0.00000 0.00000 0.00000 0.00000 2.92134 R19 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R20 2.06629 -0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.96424 0.00000 0.00000 0.00000 0.00000 2.96424 R22 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R23 2.64200 0.00000 0.00000 -0.00000 -0.00000 2.64200 R24 2.63671 -0.00000 0.00000 -0.00000 -0.00000 2.63671 R25 2.62124 0.00000 0.00000 0.00000 0.00000 2.62124 R26 2.04753 -0.00000 0.00000 -0.00000 -0.00000 2.04753 R27 2.64291 -0.00000 0.00000 -0.00000 -0.00000 2.64291 R28 2.59548 0.00000 0.00000 0.00000 0.00000 2.59548 R29 2.05746 0.00000 0.00000 0.00000 0.00000 2.05746 R30 2.57703 -0.00000 0.00000 0.00000 0.00000 2.57703 R31 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R32 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R33 2.63812 -0.00000 0.00000 -0.00000 -0.00000 2.63812 R34 2.04337 -0.00000 0.00000 0.00000 0.00000 2.04337 R35 2.78020 0.00000 0.00000 -0.00000 -0.00000 2.78020 R36 2.64706 -0.00000 0.00000 -0.00000 -0.00000 2.64706 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.61782 -0.00000 0.00000 0.00000 0.00000 2.61782 R39 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.64715 0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.64753 0.00000 0.00000 0.00000 0.00000 2.64753 R43 2.70212 0.00000 0.00000 0.00000 0.00000 2.70212 R44 2.61723 -0.00000 0.00000 0.00000 0.00000 2.61723 R45 2.04977 -0.00000 0.00000 0.00000 0.00000 2.04977 R46 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 A1 1.55421 0.00000 0.00000 0.00000 0.00000 1.55421 A2 1.89750 -0.00000 0.00000 -0.00000 -0.00000 1.89750 A3 1.78653 0.00000 0.00000 0.00000 0.00000 1.78653 A4 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A5 1.91558 -0.00000 0.00000 -0.00000 -0.00000 1.91558 A6 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A7 2.25807 0.00000 0.00000 0.00000 0.00000 2.25807 A8 1.95948 0.00000 0.00000 -0.00000 -0.00000 1.95948 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.15028 0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A12 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A13 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A14 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91160 A18 1.91933 0.00000 0.00000 -0.00000 -0.00000 1.91932 A19 1.88158 -0.00000 0.00000 0.00000 0.00000 1.88158 A20 1.91439 0.00000 0.00000 0.00000 0.00000 1.91439 A21 1.83800 -0.00000 0.00000 -0.00000 -0.00000 1.83800 A22 1.94668 0.00000 0.00000 0.00000 0.00000 1.94668 A23 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A24 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A25 1.95357 0.00000 0.00000 -0.00000 -0.00000 1.95357 A26 1.84219 -0.00000 0.00000 0.00000 0.00000 1.84219 A27 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A28 2.11843 -0.00000 0.00000 0.00000 0.00000 2.11843 A29 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A30 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A31 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A32 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 A33 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 A34 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A35 2.12160 -0.00000 0.00000 0.00000 0.00000 2.12160 A36 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 A37 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A38 2.15408 -0.00000 0.00000 0.00000 0.00000 2.15408 A39 2.13241 0.00000 0.00000 0.00000 0.00000 2.13241 A40 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 A41 2.11107 -0.00000 0.00000 -0.00000 -0.00000 2.11107 A42 2.10378 0.00000 0.00000 -0.00000 -0.00000 2.10378 A43 2.23121 -0.00000 0.00000 -0.00000 -0.00000 2.23121 A44 2.04401 -0.00000 0.00000 0.00000 0.00000 2.04401 A45 2.00785 0.00000 0.00000 0.00000 0.00000 2.00785 A46 1.96540 -0.00000 0.00000 0.00000 0.00000 1.96540 A47 2.18979 -0.00000 0.00000 -0.00000 -0.00000 2.18979 A48 2.12684 0.00000 0.00000 -0.00000 -0.00000 2.12684 A49 1.94506 -0.00000 0.00000 -0.00000 -0.00000 1.94506 A50 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A51 2.23666 0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 2.00056 0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A54 2.19042 -0.00000 0.00000 -0.00000 -0.00000 2.19042 A55 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A56 2.08055 0.00000 0.00000 0.00000 0.00000 2.08055 A57 2.07811 -0.00000 0.00000 0.00000 0.00000 2.07811 A58 2.10668 0.00000 0.00000 -0.00000 -0.00000 2.10668 A59 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A60 2.07094 -0.00000 0.00000 0.00000 0.00000 2.07094 A61 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09060 A62 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A63 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A64 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A65 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A66 2.09641 0.00000 0.00000 -0.00000 -0.00000 2.09641 A67 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A68 2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10627 0.00000 0.00000 -0.00000 -0.00000 2.10627 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10198 -0.00000 0.00000 0.00000 0.00000 2.10198 A73 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D2 3.08639 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D4 3.12943 0.00000 0.00000 -0.00001 -0.00001 3.12942 D5 -2.88582 0.00000 0.00000 -0.00000 -0.00000 -2.88582 D6 -0.79290 -0.00000 0.00000 -0.00000 -0.00000 -0.79290 D7 1.26886 -0.00000 0.00000 -0.00000 -0.00000 1.26886 D8 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D9 3.13751 -0.00000 0.00000 -0.00000 -0.00000 3.13751 D10 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00589 D11 3.13453 -0.00000 0.00000 -0.00000 -0.00000 3.13453 D12 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00482 D13 -3.10350 0.00000 0.00000 0.00000 0.00000 -3.10350 D14 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13355 -0.00000 0.00000 -0.00000 -0.00000 -3.13355 D16 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D17 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D18 3.10104 -0.00000 0.00000 -0.00000 -0.00000 3.10104 D19 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D20 1.78462 0.00000 0.00000 0.00000 0.00000 1.78462 D21 -0.32919 0.00000 0.00000 0.00000 0.00000 -0.32918 D22 -2.40821 0.00000 0.00000 0.00000 0.00000 -2.40820 D23 -1.30472 0.00000 0.00000 0.00000 0.00000 -1.30471 D24 2.86466 -0.00000 0.00000 0.00000 0.00000 2.86467 D25 0.78565 -0.00000 0.00000 0.00000 0.00000 0.78565 D26 0.01000 0.00000 0.00000 0.00000 0.00000 0.01000 D27 -3.08264 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01228 0.00000 0.00000 -0.00000 -0.00000 -0.01228 D29 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D30 1.14398 -0.00000 0.00000 -0.00000 -0.00000 1.14398 D31 -0.96065 -0.00000 0.00000 -0.00000 -0.00000 -0.96065 D32 -3.00859 -0.00000 0.00000 -0.00000 -0.00000 -3.00860 D33 -3.05028 0.00000 0.00000 -0.00000 -0.00000 -3.05028 D34 1.12827 -0.00000 0.00000 -0.00000 -0.00000 1.12827 D35 -0.91967 -0.00000 0.00000 -0.00000 -0.00000 -0.91968 D36 -0.96376 0.00000 0.00000 -0.00000 -0.00000 -0.96376 D37 -3.06839 -0.00000 0.00000 -0.00000 -0.00000 -3.06839 D38 1.16685 -0.00000 0.00000 -0.00000 -0.00000 1.16685 D39 -0.05642 0.00000 0.00000 -0.00000 -0.00000 -0.05642 D40 -3.13172 0.00000 0.00000 -0.00000 -0.00000 -3.13172 D41 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 D42 -1.09328 -0.00000 0.00000 -0.00000 -0.00000 -1.09328 D43 -2.18576 0.00000 0.00000 -0.00000 -0.00000 -2.18576 D44 1.02213 0.00000 0.00000 -0.00000 -0.00000 1.02212 D45 0.09827 0.00000 0.00000 0.00001 0.00001 0.09828 D46 -3.02620 0.00000 0.00000 0.00000 0.00000 -3.02620 D47 -1.96281 0.00000 0.00000 0.00001 0.00001 -1.96280 D48 1.19590 0.00000 0.00000 0.00001 0.00001 1.19591 D49 2.22107 0.00000 0.00000 0.00001 0.00001 2.22108 D50 -0.90340 0.00000 0.00000 0.00001 0.00001 -0.90340 D51 -3.10213 0.00000 0.00000 0.00000 0.00000 -3.10213 D52 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D53 -0.02502 0.00000 0.00000 0.00000 0.00000 -0.02502 D54 3.03977 0.00000 0.00000 0.00000 0.00000 3.03977 D55 0.06413 0.00000 0.00000 -0.00000 -0.00000 0.06413 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01197 0.00000 0.00000 -0.00000 -0.00000 -3.01197 D58 0.08241 -0.00000 0.00000 -0.00000 -0.00000 0.08240 D59 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D60 -0.06776 0.00000 0.00000 0.00000 0.00000 -0.06776 D61 0.07526 0.00000 0.00000 0.00000 0.00000 0.07526 D62 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D63 -3.10994 -0.00000 0.00000 -0.00000 -0.00000 -3.10994 D64 0.10789 -0.00000 0.00000 -0.00000 -0.00000 0.10789 D65 0.10167 -0.00000 0.00000 -0.00000 -0.00000 0.10167 D66 -2.96368 -0.00000 0.00000 -0.00000 -0.00000 -2.96368 D67 -0.04347 0.00000 0.00000 0.00000 0.00000 -0.04347 D68 3.01821 -0.00000 0.00000 0.00000 0.00000 3.01822 D69 3.04514 -0.00000 0.00000 -0.00000 -0.00000 3.04514 D70 -0.04804 0.00000 0.00000 0.00000 0.00000 -0.04804 D71 0.08354 0.00000 0.00000 -0.00000 -0.00000 0.08354 D72 -3.11354 0.00000 0.00000 -0.00000 -0.00000 -3.11354 D73 -3.07487 0.00000 0.00000 0.00000 0.00000 -3.07487 D74 0.01124 0.00000 0.00000 -0.00000 -0.00000 0.01123 D75 0.00900 -0.00000 0.00000 0.00000 0.00000 0.00900 D76 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D77 -3.12208 -0.00000 0.00000 0.00001 0.00001 -3.12207 D78 0.00726 0.00000 0.00000 0.00001 0.00001 0.00727 D79 -3.06002 0.00000 0.00000 0.00008 0.00008 -3.05994 D80 0.08094 0.00000 0.00000 0.00008 0.00008 0.08102 D81 0.09441 0.00000 0.00000 0.00008 0.00008 0.09449 D82 -3.04782 0.00000 0.00000 0.00008 0.00008 -3.04774 D83 -3.13859 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01062 0.00000 0.00000 0.00001 0.00001 0.01063 D85 0.00363 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13034 0.00000 0.00000 0.00001 0.00001 -3.13033 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D89 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D90 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D91 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D92 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D93 3.13277 0.00000 0.00000 -0.00001 -0.00001 3.13277 D94 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D95 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D96 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D97 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13762 D98 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D99 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D100 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D101 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D102 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D103 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D104 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D105 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D106 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.354413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190749 5.343902 7.724498 2 9 0 -0.329439 7.413418 1.480326 3 9 0 2.979703 10.161964 4.814415 4 8 0 2.742695 5.924902 5.047976 5 1 0 1.793260 5.749220 5.016847 6 7 0 5.123511 6.102778 1.592578 7 7 0 4.904827 8.157552 2.514444 8 7 0 4.748800 7.196849 3.450208 9 7 0 1.894985 7.712881 8.752999 10 7 0 -0.120235 9.175072 15.933941 11 6 0 5.127313 7.450647 1.422646 12 6 0 4.877225 5.981657 2.881373 13 6 0 4.435283 7.538664 4.812261 14 6 0 2.942108 7.316138 5.145047 15 6 0 2.031346 8.100129 4.136880 16 6 0 1.214605 7.398316 3.245233 17 6 0 0.449517 8.102269 2.327010 18 6 0 0.413410 9.500363 2.323209 19 6 0 1.258643 10.157757 3.183342 20 6 0 2.072210 9.492246 4.052194 21 6 0 2.592115 7.835283 6.479893 22 6 0 2.219590 7.112607 7.602422 23 6 0 1.741279 5.491678 9.351182 24 6 0 1.635960 6.830640 9.731971 25 6 0 1.261840 7.311126 11.071245 26 6 0 1.077544 6.430506 12.144875 27 6 0 0.721810 6.905799 13.396505 28 6 0 0.545360 8.281331 13.594110 29 6 0 0.730377 9.170805 12.527599 30 6 0 1.085628 8.685402 11.280064 31 6 0 0.178231 8.775237 14.884803 32 1 0 5.305181 7.926660 0.468061 33 1 0 4.782720 5.062412 3.441052 34 1 0 1.208762 6.315878 3.197521 35 1 0 -0.322753 10.007361 1.701587 36 1 0 2.609459 8.912071 6.611833 37 1 0 1.565877 4.610388 9.952666 38 1 0 1.217539 5.362502 12.014337 39 1 0 0.581555 6.219781 14.224747 40 1 0 0.593790 10.235457 12.683864 41 1 0 1.231287 9.364591 10.447517 42 1 0 4.695956 8.585604 4.955317 43 1 0 5.025382 6.916160 5.490400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044426 0.000000 3 F 5.683727 5.442525 0.000000 4 O 2.793918 4.937795 4.250108 0.000000 5 H 2.766523 4.447740 4.573941 0.966053 0.000000 6 N 6.839403 5.609371 5.608310 4.199965 4.789697 7 N 6.513641 5.387084 3.607442 4.009779 4.663039 8 N 5.314753 5.451224 3.712501 2.862721 3.644887 9 N 2.599491 7.611144 4.763094 4.200319 4.221984 10 N 9.349517 14.562081 11.585656 11.715981 11.600900 11 C 7.264649 5.457184 4.844334 4.599709 5.189320 12 C 5.574922 5.578729 4.981185 3.041975 3.758340 13 C 4.282060 5.815502 3.000070 2.350456 3.197538 14 C 3.332840 4.913519 2.865215 1.408803 1.947182 15 C 4.526942 3.619690 2.368459 2.463276 2.521468 16 C 5.023673 2.345037 3.635333 2.784940 2.488570 17 C 6.306612 1.340956 4.102605 4.171720 3.818077 18 C 7.043368 2.370151 3.637263 5.062988 4.819829 19 C 6.683122 3.599119 2.371174 4.857606 4.804452 20 C 5.541537 4.087047 1.361266 3.763918 3.875386 21 C 2.813737 5.805955 2.887470 2.392199 2.670268 22 C 1.773148 6.638380 4.201110 2.865218 2.953943 23 C 1.694096 8.362495 6.627783 4.439380 4.342290 24 C 2.558931 8.502475 6.089804 4.897451 4.840104 25 C 3.991686 9.722570 7.087048 6.355652 6.275164 26 C 4.686114 10.801774 8.442607 7.307143 7.196192 27 C 6.063742 11.973225 9.452669 8.645465 8.526684 28 C 6.766693 12.176301 9.303002 9.133315 9.029854 29 C 6.312500 11.236275 8.095374 8.398219 8.321560 30 C 5.002895 9.982746 6.897272 7.014638 6.953401 31 C 8.191108 13.483037 10.544380 10.557653 10.447088 32 H 8.308201 5.747785 5.412506 5.616849 6.145428 33 H 5.014525 5.958678 5.580540 2.736383 3.448435 34 H 4.733134 2.553314 4.532434 2.435159 1.993161 35 H 8.021284 2.603371 4.540904 6.104241 5.796570 36 H 3.761008 6.100447 2.220365 3.374401 3.635078 37 H 2.427600 9.123034 7.695487 5.212373 5.070597 38 H 4.398886 10.842729 8.830567 7.153501 7.031775 39 H 6.753510 12.832573 10.480756 9.432423 9.299197 40 H 7.146530 11.590320 8.223515 9.028037 8.963715 41 H 4.949883 9.308784 5.951857 6.578059 6.548198 42 H 4.945003 6.221268 2.334585 3.301992 4.058879 43 H 3.936792 6.708358 3.895767 2.527645 3.468805 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017946 6.940926 6.044017 0.000000 10 N 15.575962 14.365567 13.544905 7.600332 0.000000 11 C 1.358544 1.319559 2.078147 8.015659 15.527012 12 C 1.317695 2.206788 1.347872 6.809324 14.336738 13 C 3.591906 2.425584 1.438860 4.691789 12.129400 14 C 4.341751 3.388262 2.480089 3.777723 11.368105 15 C 4.474860 3.300377 2.944824 4.634341 12.039746 16 C 4.437255 3.837738 3.545861 5.558539 12.881847 17 C 5.136495 4.459594 4.534886 6.598055 13.661043 18 C 5.853415 4.691753 5.037053 6.836107 13.625073 19 C 5.823280 4.212233 4.584690 6.115834 12.862533 20 C 5.181568 3.488525 3.577062 5.029425 12.086494 21 C 5.770216 4.601878 3.773311 2.380753 9.926274 22 C 6.750610 5.847215 4.862600 1.337732 8.896222 23 C 8.485804 7.990989 6.839172 2.305470 7.769514 24 C 8.884960 8.033610 7.020286 1.343067 6.858938 25 C 10.306199 9.338449 8.381655 2.436502 5.387972 26 C 11.306115 10.505997 9.469035 3.717192 4.829528 27 C 12.623490 11.725347 10.734532 4.856940 3.506740 28 C 13.028520 11.907110 11.033755 5.057763 2.591641 29 C 12.177320 10.895687 10.121425 4.210636 3.510944 30 C 10.808415 9.576064 8.771616 2.826112 4.832438 31 C 14.431946 13.256999 12.414965 6.455606 1.161741 32 H 2.150369 2.097922 3.120158 8.961882 16.437370 33 H 2.148339 3.233172 2.134727 6.601574 14.036567 34 H 4.236333 4.185601 3.656752 5.769390 13.120885 35 H 6.702197 5.604473 6.056178 7.739859 14.258107 36 H 6.277381 4.756743 4.185049 2.555998 9.717104 37 H 9.207338 8.891463 7.687831 3.342600 7.710704 38 H 11.154268 10.566757 9.443460 4.076706 5.629265 39 H 13.424408 12.632372 11.593587 5.821895 3.485341 40 H 12.673359 11.239210 10.571548 4.848524 3.492457 41 H 10.207781 8.825276 8.126151 2.457648 5.653617 42 H 4.201815 2.486910 2.048606 4.798903 12.003056 43 H 3.982994 3.226748 2.077900 4.591155 11.859495 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519507 0.000000 14 C 4.318505 3.263394 1.545909 0.000000 15 C 4.168202 3.763409 2.559355 1.568609 0.000000 16 C 4.316694 3.943869 3.584416 2.569108 1.398084 17 C 4.808770 4.940538 4.730799 3.843481 2.403709 18 C 5.218547 5.711259 5.120460 4.373549 2.804955 19 C 5.039356 5.533998 4.427648 3.841503 2.395858 20 C 4.518441 4.643616 3.158845 2.585827 1.395289 21 C 5.670178 4.648334 2.503247 1.474388 2.423699 22 C 6.838037 5.534472 3.588288 2.569464 3.608409 23 C 8.841067 7.206432 5.661237 4.739431 5.837560 24 C 9.034314 7.626091 5.704476 4.793913 5.750911 25 C 10.395038 9.050552 7.021210 6.159801 7.021402 26 C 11.506846 10.022550 8.140617 7.297844 8.235616 27 C 12.770224 11.344140 9.374414 8.554803 9.427723 28 C 13.031840 11.782032 9.633479 8.835307 9.574977 29 C 12.066979 10.973454 8.713016 7.926766 8.558215 30 C 10.725135 9.603356 7.373443 6.554375 7.229246 31 C 14.404083 13.189654 11.004894 10.228921 10.927381 32 H 1.081415 3.128938 4.447397 5.275514 4.920194 33 H 3.145850 1.080363 2.851798 3.372051 4.157158 34 H 4.448924 3.697199 3.809598 2.792467 2.177750 35 H 6.026426 6.681164 6.197553 5.455219 3.887153 36 H 5.950043 5.257986 2.908322 2.192970 2.668119 37 H 9.670168 7.927711 6.575108 5.685798 6.798406 38 H 11.481750 9.858382 8.182875 7.346970 8.379213 39 H 13.640848 12.131843 10.256000 9.445377 10.363526 40 H 12.454839 11.512231 9.164709 8.418478 8.926205 41 H 10.014515 9.054482 6.734665 5.936266 6.485608 42 H 3.735500 3.333863 1.088347 2.173367 2.829430 43 H 4.103985 2.775296 1.093435 2.149251 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398565 0.000000 19 C 2.760485 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542809 4.680645 4.979685 4.247267 2.984887 22 C 4.480705 5.651774 6.069082 5.452029 4.276508 23 C 6.418354 7.604132 8.199097 7.749030 6.647806 24 C 6.525149 7.606453 7.969429 7.355040 6.287633 25 C 7.826640 8.817449 9.057634 8.385841 7.394664 26 C 8.953159 9.978961 10.311654 9.707433 8.709483 27 C 10.175153 11.137297 11.377379 10.731827 9.789251 28 C 10.408018 11.268929 11.337400 10.602539 9.738877 29 C 9.462479 10.260247 10.214630 9.411072 8.586986 30 C 8.138287 8.994545 9.018940 8.231322 7.339376 31 C 11.766459 12.578737 12.584703 11.832279 11.020284 32 H 4.972387 5.202307 5.463290 5.359572 5.074364 33 H 4.269220 5.409110 6.327389 6.200651 5.229130 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395076 36 H 3.946019 4.866296 4.853969 3.889857 2.678990 37 H 7.272248 8.461095 9.135024 8.757365 7.674926 38 H 9.002318 10.096557 10.568182 10.049011 9.010048 39 H 11.060715 12.046465 12.346542 11.742177 10.789435 40 H 9.875349 10.575241 10.388266 9.524074 8.788845 41 H 7.465883 8.255135 8.166501 7.307400 6.451636 42 H 4.056333 5.017355 5.109303 4.174528 2.919191 43 H 4.449187 5.687920 6.162750 5.478941 4.174432 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802723 2.431944 0.000000 24 C 3.535470 2.226007 1.396034 0.000000 25 C 4.808834 3.604085 2.549288 1.471220 0.000000 26 C 6.029871 4.733224 3.021037 2.508792 1.400763 27 C 7.225061 5.988114 4.404962 3.777582 2.421313 28 C 7.416215 6.330030 5.216783 4.267321 2.796335 29 C 6.467182 5.541778 4.964628 3.756593 2.421122 30 C 5.102337 4.157475 3.788183 2.477821 1.401175 31 C 8.795047 7.743678 6.621619 5.697202 4.226234 32 H 6.596302 7.815539 9.876252 10.024194 11.364638 33 H 4.660700 5.299994 6.660650 7.252888 8.699031 34 H 3.872496 4.589085 6.231406 6.568601 7.936553 35 H 6.003880 7.047195 9.119644 8.855235 9.877809 36 H 1.084980 2.090774 4.467310 3.874961 4.925999 37 H 4.849048 3.494580 1.081306 2.232293 2.938986 38 H 6.215639 4.850976 2.717238 2.745851 2.165299 39 H 8.163024 6.880079 5.062285 4.655100 3.405642 40 H 6.945746 6.181947 5.909901 4.625210 3.405663 41 H 4.464603 3.760684 4.057277 2.663959 2.146320 42 H 2.704341 3.912706 6.134013 5.938004 7.128956 43 H 2.782925 3.517342 5.264989 5.430139 6.742853 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450573 1.429901 2.453109 3.718277 32 H 12.508372 13.754784 13.966919 12.957978 11.630981 33 H 9.558061 10.908717 11.463038 10.764094 9.393862 34 H 8.949050 10.227629 10.601517 9.768819 8.423616 35 H 11.127307 12.144212 12.048439 10.909237 9.771301 36 H 6.254557 7.322576 7.308251 6.212422 4.915874 37 H 2.890861 4.223906 5.270425 5.303371 4.312581 38 H 1.085021 2.130235 3.386306 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873569 40 H 3.873264 3.407472 2.156270 1.084692 2.148309 41 H 3.393157 3.873210 3.397792 2.148303 1.084273 42 H 8.332292 9.479938 9.588991 8.567831 7.283326 43 H 7.752633 9.001518 9.359722 8.547085 7.223024 31 32 33 34 35 31 C 0.000000 32 H 15.324755 0.000000 33 H 12.881996 4.161197 0.000000 34 H 11.987619 5.179307 3.795216 0.000000 35 H 13.250143 6.125727 7.317384 4.267364 0.000000 36 H 8.623898 6.781141 5.440293 4.512173 5.823061 37 H 6.602840 10.720904 7.276917 6.976261 10.038653 38 H 4.578918 12.514000 9.289875 8.868215 11.414903 39 H 2.669963 14.644878 11.630879 11.045467 13.114612 40 H 2.673773 13.294870 11.390219 10.282606 11.022816 41 H 4.598453 10.874456 8.956114 7.864961 8.906149 42 H 10.910567 4.576115 3.835807 4.516861 6.147811 43 H 10.733398 5.130622 2.774003 4.492686 7.246597 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612408 2.222048 0.000000 39 H 8.325700 4.670086 2.454651 0.000000 40 H 6.533286 6.328174 4.958126 4.301177 0.000000 41 H 4.100806 4.791584 4.297887 4.957766 2.483154 42 H 2.684044 7.111486 8.503971 10.413824 8.903943 43 H 3.328356 6.098900 7.712021 9.824528 9.077591 41 42 43 41 H 0.000000 42 H 6.540261 0.000000 43 H 6.705444 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179570 0.0584190 0.0553544 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3545165498 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= -0.000068 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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1767 1267. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1730 543. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000360 -0.000000055 -0.000000038 2 9 -0.000000580 -0.000000185 0.000000291 3 9 -0.000000497 0.000000093 -0.000000046 4 8 -0.000000186 -0.000000021 -0.000000109 5 1 0.000000094 -0.000000009 0.000000038 6 7 -0.000000364 0.000000321 -0.000000288 7 7 -0.000000711 0.000000346 -0.000000364 8 7 -0.000000235 0.000000285 -0.000000269 9 7 0.000000213 -0.000000046 -0.000000074 10 7 0.000000854 -0.000000322 0.000000300 11 6 -0.000000564 0.000000409 -0.000000312 12 6 -0.000000452 0.000000278 -0.000000395 13 6 -0.000000202 0.000000238 -0.000000243 14 6 -0.000000058 0.000000193 -0.000000148 15 6 -0.000000377 -0.000000010 0.000000092 16 6 -0.000000386 -0.000000053 0.000000108 17 6 -0.000000580 -0.000000221 0.000000165 18 6 -0.000000719 -0.000000062 0.000000243 19 6 -0.000000631 -0.000000004 0.000000156 20 6 -0.000000541 0.000000016 -0.000000037 21 6 -0.000000126 0.000000109 -0.000000064 22 6 0.000000063 0.000000058 0.000000048 23 6 0.000000459 -0.000000059 0.000000017 24 6 0.000000453 -0.000000118 0.000000101 25 6 0.000000475 -0.000000141 0.000000096 26 6 0.000000714 -0.000000191 0.000000135 27 6 0.000000775 -0.000000208 0.000000174 28 6 0.000000673 -0.000000214 0.000000233 29 6 0.000000493 -0.000000204 0.000000191 30 6 0.000000364 -0.000000105 0.000000165 31 6 0.000000816 -0.000000326 0.000000120 32 1 -0.000000761 0.000000382 -0.000000332 33 1 -0.000000139 0.000000322 -0.000000327 34 1 -0.000000289 -0.000000052 0.000000107 35 1 -0.000000840 -0.000000198 0.000000311 36 1 -0.000000155 0.000000030 -0.000000039 37 1 0.000000637 -0.000000094 0.000000031 38 1 0.000000788 -0.000000142 0.000000088 39 1 0.000000967 -0.000000236 0.000000137 40 1 0.000000396 -0.000000239 0.000000193 41 1 0.000000230 -0.000000136 0.000000137 42 1 -0.000000316 0.000000253 -0.000000267 43 1 -0.000000111 0.000000318 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000967 RMS 0.000000343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000026 Search for a local minimum. Step number 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 50 DE= -4.55D-12 DEPred=-1.35D-11 R= 3.36D-01 Trust test= 3.36D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00081 0.00330 0.00461 0.00486 0.00904 Eigenvalues --- 0.01238 0.01512 0.01544 0.01711 0.01797 Eigenvalues --- 0.01837 0.01885 0.01966 0.02033 0.02068 Eigenvalues --- 0.02075 0.02076 0.02138 0.02143 0.02172 Eigenvalues --- 0.02179 0.02187 0.02210 0.02216 0.02237 Eigenvalues --- 0.02298 0.02319 0.02428 0.02489 0.02512 Eigenvalues --- 0.02554 0.03451 0.04271 0.04782 0.04884 Eigenvalues --- 0.05505 0.06156 0.06412 0.07259 0.07431 Eigenvalues --- 0.07901 0.08218 0.09460 0.12683 0.12902 Eigenvalues --- 0.15564 0.15632 0.15812 0.15964 0.15979 Eigenvalues --- 0.15993 0.16002 0.16007 0.16016 0.16111 Eigenvalues --- 0.16240 0.16552 0.19227 0.20945 0.22039 Eigenvalues --- 0.22554 0.22955 0.23352 0.23399 0.23668 Eigenvalues --- 0.23882 0.24446 0.24589 0.24746 0.24905 Eigenvalues --- 0.25058 0.25192 0.25261 0.25860 0.25976 Eigenvalues --- 0.27324 0.28563 0.32075 0.33583 0.34254 Eigenvalues --- 0.34449 0.34711 0.34950 0.35240 0.35327 Eigenvalues --- 0.35368 0.35390 0.35460 0.35547 0.35719 Eigenvalues --- 0.35858 0.35954 0.36454 0.36864 0.39494 Eigenvalues --- 0.40402 0.40774 0.41011 0.41887 0.42471 Eigenvalues --- 0.43493 0.43843 0.44690 0.45524 0.45702 Eigenvalues --- 0.46263 0.46665 0.46841 0.47232 0.49035 Eigenvalues --- 0.49319 0.51037 0.51762 0.52434 0.52655 Eigenvalues --- 0.53131 0.54153 0.54663 0.55901 0.56963 Eigenvalues --- 0.60321 0.66573 1.26802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-9.75283942D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.13033248D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 0.00000 0.00000 0.00000 0.00000 3.35076 R2 3.20138 0.00000 0.00000 0.00000 0.00000 3.20138 R3 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R4 2.57242 0.00000 0.00000 0.00000 0.00000 2.57242 R5 1.82558 -0.00000 0.00000 -0.00000 -0.00000 1.82558 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49008 -0.00000 0.00000 -0.00000 -0.00000 2.49008 R9 2.55144 0.00000 0.00000 0.00000 0.00000 2.55144 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.54711 0.00000 0.00000 -0.00000 -0.00000 2.54711 R12 2.71905 -0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.52795 -0.00000 0.00000 -0.00000 -0.00000 2.52795 R14 2.53803 0.00000 0.00000 0.00000 0.00000 2.53803 R15 2.19537 0.00000 0.00000 0.00000 0.00000 2.19537 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R18 2.92134 -0.00000 0.00000 -0.00000 -0.00000 2.92134 R19 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.96424 -0.00000 0.00000 -0.00000 -0.00000 2.96424 R22 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R23 2.64200 -0.00000 0.00000 0.00000 0.00000 2.64200 R24 2.63671 -0.00000 0.00000 0.00000 0.00000 2.63671 R25 2.62124 -0.00000 0.00000 -0.00000 -0.00000 2.62124 R26 2.04753 -0.00000 0.00000 0.00000 0.00000 2.04753 R27 2.64291 0.00000 0.00000 0.00000 0.00000 2.64291 R28 2.59548 0.00000 0.00000 -0.00000 -0.00000 2.59548 R29 2.05746 0.00000 0.00000 0.00000 0.00000 2.05746 R30 2.57703 -0.00000 0.00000 -0.00000 -0.00000 2.57703 R31 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R32 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R33 2.63812 0.00000 0.00000 -0.00000 -0.00000 2.63812 R34 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R35 2.78020 0.00000 0.00000 0.00000 0.00000 2.78020 R36 2.64706 0.00000 0.00000 0.00000 0.00000 2.64706 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.61782 -0.00000 0.00000 -0.00000 -0.00000 2.61782 R39 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.64753 -0.00000 0.00000 -0.00000 -0.00000 2.64753 R43 2.70212 -0.00000 0.00000 -0.00000 -0.00000 2.70212 R44 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R45 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 A1 1.55421 -0.00000 0.00000 -0.00000 -0.00000 1.55421 A2 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A3 1.78653 0.00000 0.00000 -0.00000 -0.00000 1.78653 A4 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A5 1.91558 0.00000 0.00000 0.00000 0.00000 1.91558 A6 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A7 2.25807 0.00000 0.00000 -0.00000 -0.00000 2.25807 A8 1.95948 -0.00000 0.00000 0.00000 0.00000 1.95948 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.15028 0.00000 0.00000 -0.00000 -0.00000 2.15028 A11 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A12 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A13 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.91160 0.00000 0.00000 0.00000 0.00000 1.91161 A18 1.91932 0.00000 0.00000 0.00000 0.00000 1.91933 A19 1.88158 0.00000 0.00000 -0.00000 -0.00000 1.88158 A20 1.91439 -0.00000 0.00000 -0.00000 -0.00000 1.91439 A21 1.83800 -0.00000 0.00000 -0.00000 -0.00000 1.83800 A22 1.94668 0.00000 0.00000 -0.00000 -0.00000 1.94668 A23 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A24 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A25 1.95357 0.00000 0.00000 0.00000 0.00000 1.95357 A26 1.84219 -0.00000 0.00000 -0.00000 -0.00000 1.84219 A27 2.09232 -0.00000 0.00000 0.00000 0.00000 2.09232 A28 2.11843 -0.00000 0.00000 -0.00000 -0.00000 2.11843 A29 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A30 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A31 2.13261 -0.00000 0.00000 0.00000 0.00000 2.13261 A32 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 A33 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 A34 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A35 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A36 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 A37 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07661 A38 2.15408 0.00000 0.00000 -0.00000 -0.00000 2.15408 A39 2.13241 -0.00000 0.00000 -0.00000 -0.00000 2.13241 A40 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06735 A41 2.11107 0.00000 0.00000 0.00000 0.00000 2.11107 A42 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A43 2.23121 -0.00000 0.00000 0.00000 0.00000 2.23121 A44 2.04401 0.00000 0.00000 -0.00000 -0.00000 2.04401 A45 2.00785 0.00000 0.00000 -0.00000 -0.00000 2.00785 A46 1.96540 0.00000 0.00000 -0.00000 -0.00000 1.96540 A47 2.18979 -0.00000 0.00000 -0.00000 -0.00000 2.18979 A48 2.12684 -0.00000 0.00000 0.00000 0.00000 2.12684 A49 1.94506 0.00000 0.00000 0.00000 0.00000 1.94506 A50 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23666 A52 2.00057 -0.00000 0.00000 -0.00000 -0.00000 2.00056 A53 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A54 2.19042 0.00000 0.00000 0.00000 0.00000 2.19042 A55 2.12452 -0.00000 0.00000 0.00000 0.00000 2.12452 A56 2.08055 0.00000 0.00000 -0.00000 -0.00000 2.08055 A57 2.07811 -0.00000 0.00000 -0.00000 -0.00000 2.07811 A58 2.10668 -0.00000 0.00000 0.00000 0.00000 2.10668 A59 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A60 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 A61 2.09060 -0.00000 0.00000 0.00000 0.00000 2.09060 A62 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A63 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A64 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A65 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A66 2.09641 -0.00000 0.00000 0.00000 0.00000 2.09641 A67 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A68 2.09076 0.00000 0.00000 0.00000 0.00000 2.09077 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10627 -0.00000 0.00000 0.00000 0.00000 2.10627 A71 2.07493 0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A73 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08638 D3 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D4 3.12942 -0.00000 0.00000 0.00000 0.00000 3.12942 D5 -2.88582 -0.00000 0.00000 0.00000 0.00000 -2.88582 D6 -0.79290 0.00000 0.00000 0.00000 0.00000 -0.79290 D7 1.26886 -0.00000 0.00000 -0.00000 -0.00000 1.26885 D8 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D9 3.13751 0.00000 0.00000 0.00000 0.00000 3.13751 D10 -0.00589 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D11 3.13453 0.00000 0.00000 0.00000 0.00000 3.13453 D12 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D13 -3.10350 -0.00000 0.00000 -0.00000 -0.00000 -3.10350 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00115 D15 -3.13355 0.00000 0.00000 0.00000 0.00000 -3.13355 D16 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D17 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D18 3.10104 0.00000 0.00000 0.00000 0.00000 3.10104 D19 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D20 1.78462 -0.00000 0.00000 -0.00000 -0.00000 1.78462 D21 -0.32918 -0.00000 0.00000 -0.00000 -0.00000 -0.32919 D22 -2.40820 -0.00000 0.00000 -0.00000 -0.00000 -2.40821 D23 -1.30471 -0.00000 0.00000 -0.00000 -0.00000 -1.30472 D24 2.86467 0.00000 0.00000 -0.00000 -0.00000 2.86466 D25 0.78565 0.00000 0.00000 -0.00000 -0.00000 0.78565 D26 0.01000 -0.00000 0.00000 -0.00000 -0.00000 0.01000 D27 -3.08264 -0.00000 0.00000 -0.00000 -0.00000 -3.08264 D28 -0.01228 -0.00000 0.00000 0.00000 0.00000 -0.01228 D29 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D30 1.14398 0.00000 0.00000 0.00000 0.00000 1.14398 D31 -0.96065 0.00000 0.00000 0.00000 0.00000 -0.96065 D32 -3.00860 0.00000 0.00000 0.00000 0.00000 -3.00859 D33 -3.05028 -0.00000 0.00000 0.00000 0.00000 -3.05028 D34 1.12827 -0.00000 0.00000 0.00000 0.00000 1.12827 D35 -0.91968 0.00000 0.00000 0.00000 0.00000 -0.91967 D36 -0.96376 -0.00000 0.00000 0.00000 0.00000 -0.96376 D37 -3.06839 -0.00000 0.00000 0.00000 0.00000 -3.06839 D38 1.16685 0.00000 0.00000 0.00000 0.00000 1.16685 D39 -0.05642 -0.00000 0.00000 0.00000 0.00000 -0.05642 D40 -3.13172 -0.00000 0.00000 0.00000 0.00000 -3.13172 D41 1.98202 -0.00000 0.00000 0.00000 0.00000 1.98202 D42 -1.09328 -0.00000 0.00000 0.00000 0.00000 -1.09328 D43 -2.18576 0.00000 0.00000 0.00000 0.00000 -2.18576 D44 1.02212 0.00000 0.00000 0.00000 0.00000 1.02213 D45 0.09828 -0.00000 0.00000 -0.00000 -0.00000 0.09828 D46 -3.02620 -0.00000 0.00000 -0.00000 -0.00000 -3.02620 D47 -1.96280 -0.00000 0.00000 -0.00001 -0.00001 -1.96280 D48 1.19591 -0.00000 0.00000 -0.00000 -0.00000 1.19590 D49 2.22108 -0.00000 0.00000 -0.00001 -0.00001 2.22107 D50 -0.90340 -0.00000 0.00000 -0.00000 -0.00000 -0.90340 D51 -3.10213 -0.00000 0.00000 -0.00000 -0.00000 -3.10213 D52 -0.03734 0.00000 0.00000 -0.00000 -0.00000 -0.03734 D53 -0.02502 -0.00000 0.00000 -0.00000 -0.00000 -0.02502 D54 3.03977 0.00000 0.00000 -0.00000 -0.00000 3.03977 D55 0.06413 -0.00000 0.00000 0.00000 0.00000 0.06413 D56 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01197 -0.00000 0.00000 0.00000 0.00000 -3.01197 D58 0.08240 0.00000 0.00000 0.00000 0.00000 0.08241 D59 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D60 -0.06776 -0.00000 0.00000 -0.00000 -0.00000 -0.06776 D61 0.07526 -0.00000 0.00000 -0.00000 -0.00000 0.07526 D62 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D63 -3.10994 0.00000 0.00000 0.00000 0.00000 -3.10994 D64 0.10789 0.00000 0.00000 0.00000 0.00000 0.10789 D65 0.10167 0.00000 0.00000 0.00000 0.00000 0.10167 D66 -2.96368 0.00000 0.00000 0.00000 0.00000 -2.96368 D67 -0.04347 -0.00000 0.00000 -0.00000 -0.00000 -0.04347 D68 3.01822 -0.00000 0.00000 -0.00000 -0.00000 3.01821 D69 3.04514 0.00000 0.00000 0.00000 0.00000 3.04514 D70 -0.04804 -0.00000 0.00000 -0.00000 -0.00000 -0.04804 D71 0.08354 -0.00000 0.00000 0.00000 0.00000 0.08354 D72 -3.11354 -0.00000 0.00000 0.00000 0.00000 -3.11354 D73 -3.07487 -0.00000 0.00000 0.00000 0.00000 -3.07486 D74 0.01123 -0.00000 0.00000 0.00000 0.00000 0.01124 D75 0.00900 0.00000 0.00000 0.00000 0.00000 0.00900 D76 3.13834 0.00000 0.00000 0.00000 0.00000 3.13835 D77 -3.12207 0.00000 0.00000 -0.00001 -0.00001 -3.12208 D78 0.00727 -0.00000 0.00000 -0.00000 -0.00000 0.00727 D79 -3.05994 -0.00000 0.00000 -0.00005 -0.00005 -3.05999 D80 0.08102 -0.00000 0.00000 -0.00005 -0.00005 0.08097 D81 0.09449 -0.00000 0.00000 -0.00005 -0.00005 0.09444 D82 -3.04774 -0.00000 0.00000 -0.00005 -0.00005 -3.04779 D83 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D84 0.01063 -0.00000 0.00000 -0.00001 -0.00001 0.01062 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.13033 -0.00000 0.00000 -0.00001 -0.00001 -3.13034 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13889 D88 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D89 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00331 D90 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D91 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D92 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D93 3.13277 -0.00000 0.00000 0.00000 0.00000 3.13277 D94 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00613 D95 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00129 D96 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D97 3.13762 0.00000 0.00000 0.00000 0.00000 3.13763 D98 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D99 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D100 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D101 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D102 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D103 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D104 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D105 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D106 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.275616D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190765 5.343901 7.724501 2 9 0 -0.329449 7.413394 1.480343 3 9 0 2.979695 10.161962 4.814411 4 8 0 2.742712 5.924900 5.047978 5 1 0 1.793279 5.749211 5.016853 6 7 0 5.123517 6.102794 1.592571 7 7 0 4.904817 8.157565 2.514438 8 7 0 4.748802 7.196861 3.450203 9 7 0 1.894989 7.712880 8.752999 10 7 0 -0.120242 9.175078 15.933936 11 6 0 5.127306 7.450663 1.422639 12 6 0 4.877236 5.981670 2.881366 13 6 0 4.435289 7.538673 4.812257 14 6 0 2.942117 7.316137 5.145048 15 6 0 2.031345 8.100122 4.136884 16 6 0 1.214604 7.398303 3.245242 17 6 0 0.449507 8.102250 2.327022 18 6 0 0.413391 9.500344 2.323220 19 6 0 1.258625 10.157744 3.183347 20 6 0 2.072201 9.492239 4.052196 21 6 0 2.592122 7.835282 6.479893 22 6 0 2.219599 7.112606 7.602423 23 6 0 1.741289 5.491677 9.351183 24 6 0 1.635965 6.830639 9.731971 25 6 0 1.261840 7.311126 11.071243 26 6 0 1.077488 6.430503 12.144861 27 6 0 0.721752 6.905797 13.396490 28 6 0 0.545356 8.281334 13.594106 29 6 0 0.730428 9.170812 12.527608 30 6 0 1.085679 8.685407 11.280073 31 6 0 0.178226 8.775242 14.884798 32 1 0 5.305166 7.926678 0.468054 33 1 0 4.782741 5.062424 3.441046 34 1 0 1.208766 6.315864 3.197532 35 1 0 -0.322778 10.007337 1.701603 36 1 0 2.609463 8.912071 6.611832 37 1 0 1.565893 4.610387 9.952669 38 1 0 1.217437 5.362494 12.014314 39 1 0 0.581454 6.219776 14.224721 40 1 0 0.593882 10.235467 12.683881 41 1 0 1.231380 9.364599 10.447536 42 1 0 4.695956 8.585614 4.955313 43 1 0 5.025394 6.916171 5.490393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044416 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793918 4.937795 4.250108 0.000000 5 H 2.766520 4.447739 4.573941 0.966053 0.000000 6 N 6.839410 5.609377 5.608304 4.199967 4.789699 7 N 6.513643 5.387085 3.607434 4.009778 4.663037 8 N 5.314758 5.451227 3.712496 2.862721 3.644887 9 N 2.599491 7.611133 4.763094 4.200320 4.221982 10 N 9.349518 14.562062 11.585654 11.715982 11.600898 11 C 7.264653 5.457188 4.844326 4.599709 5.189320 12 C 5.574929 5.578733 4.981181 3.041976 3.758341 13 C 4.282064 5.815503 3.000068 2.350456 3.197538 14 C 3.332840 4.913519 2.865214 1.408803 1.947182 15 C 4.526938 3.619690 2.368458 2.463276 2.521468 16 C 5.023666 2.345037 3.635333 2.784940 2.488568 17 C 6.306603 1.340956 4.102605 4.171720 3.818076 18 C 7.043359 2.370151 3.637263 5.062988 4.819828 19 C 6.683117 3.599120 2.371174 4.857606 4.804452 20 C 5.541534 4.087046 1.361266 3.763918 3.875386 21 C 2.813738 5.805952 2.887470 2.392200 2.670268 22 C 1.773148 6.638372 4.201110 2.865219 2.953941 23 C 1.694096 8.362480 6.627783 4.439381 4.342286 24 C 2.558931 8.502460 6.089805 4.897452 4.840101 25 C 3.991686 9.722553 7.087048 6.355653 6.275161 26 C 4.686114 10.801735 8.442611 7.307143 7.196180 27 C 6.063742 11.973188 9.452671 8.645466 8.526674 28 C 6.766694 12.176283 9.303000 9.133316 9.029852 29 C 6.312501 11.236277 8.095369 8.398220 8.321565 30 C 5.002896 9.982751 6.897268 7.014639 6.953407 31 C 8.191109 13.483018 10.544378 10.557654 10.447086 32 H 8.308204 5.747789 5.412498 5.616849 6.145427 33 H 5.014535 5.958683 5.580537 2.736387 3.448438 34 H 4.733127 2.553314 4.532434 2.435159 1.993158 35 H 8.021274 2.603371 4.540904 6.104241 5.796569 36 H 3.761008 6.100444 2.220366 3.374402 3.635078 37 H 2.427599 9.123019 7.695487 5.212373 5.070592 38 H 4.398887 10.842674 8.830575 7.153502 7.031757 39 H 6.753510 12.832523 10.480760 9.432423 9.299183 40 H 7.146531 11.590337 8.223507 9.028038 8.963725 41 H 4.949884 9.308810 5.951848 6.578061 6.548212 42 H 4.945007 6.221271 2.334583 3.301992 4.058879 43 H 3.936800 6.708359 3.895766 2.527644 3.468804 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017949 6.940926 6.044020 0.000000 10 N 15.575965 14.365565 13.544908 7.600331 0.000000 11 C 1.358544 1.319559 2.078147 8.015660 15.527012 12 C 1.317695 2.206788 1.347872 6.809328 14.336743 13 C 3.591906 2.425584 1.438860 4.691792 12.129403 14 C 4.341751 3.388259 2.480089 3.777723 11.368105 15 C 4.474861 3.300374 2.944823 4.634336 12.039738 16 C 4.437260 3.837737 3.545863 5.558531 12.881835 17 C 5.136499 4.459593 4.534887 6.598045 13.661027 18 C 5.853416 4.691750 5.037054 6.836096 13.625056 19 C 5.823279 4.212228 4.584689 6.115827 12.862520 20 C 5.181566 3.488519 3.577059 5.029421 12.086486 21 C 5.770217 4.601876 3.773311 2.380753 9.926273 22 C 6.750614 5.847215 4.862602 1.337731 8.896221 23 C 8.485811 7.990992 6.839178 2.305470 7.769516 24 C 8.884966 8.033611 7.020291 1.343067 6.858938 25 C 10.306205 9.338450 8.381660 2.436502 5.387972 26 C 11.306130 10.506009 9.469051 3.717193 4.829528 27 C 12.623504 11.725357 10.734546 4.856941 3.506739 28 C 13.028524 11.907109 11.033758 5.057763 2.591641 29 C 12.177316 10.895677 10.121418 4.210635 3.510944 30 C 10.808410 9.576053 8.771608 2.826110 4.832438 31 C 14.431950 13.256998 12.414968 6.455606 1.161741 32 H 2.150369 2.097922 3.120157 8.961882 16.437368 33 H 2.148338 3.233172 2.134727 6.601581 14.036576 34 H 4.236340 4.185603 3.656755 5.769382 13.120875 35 H 6.702200 5.604472 6.056179 7.739846 14.258085 36 H 6.277380 4.756739 4.185047 2.555998 9.717102 37 H 9.207345 8.891466 7.687836 3.342600 7.710708 38 H 11.154292 10.566780 9.443487 4.076710 5.629265 39 H 13.424428 12.632388 11.593608 5.821897 3.485341 40 H 12.673348 11.239191 10.571533 4.848522 3.492457 41 H 10.207768 8.825254 8.126132 2.457643 5.653617 42 H 4.201815 2.486910 2.048606 4.798905 12.003057 43 H 3.982993 3.226749 2.077900 4.591162 11.859503 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519507 0.000000 14 C 4.318504 3.263394 1.545909 0.000000 15 C 4.168200 3.763410 2.559355 1.568608 0.000000 16 C 4.316696 3.943872 3.584418 2.569107 1.398084 17 C 4.808771 4.940540 4.730800 3.843481 2.403708 18 C 5.218547 5.711260 5.120461 4.373548 2.804955 19 C 5.039352 5.533997 4.427649 3.841503 2.395858 20 C 4.518437 4.643614 3.158845 2.585827 1.395289 21 C 5.670177 4.648335 2.503248 1.474388 2.423697 22 C 6.838038 5.534476 3.588292 2.569465 3.608405 23 C 8.841071 7.206440 5.661243 4.739432 5.837554 24 C 9.034317 7.626098 5.704481 4.793913 5.750906 25 C 10.395040 9.050559 7.021215 6.159801 7.021396 26 C 11.506858 10.022567 8.140635 7.297847 8.235604 27 C 12.770234 11.344156 9.374429 8.554805 9.427712 28 C 13.031841 11.782038 9.633482 8.835307 9.574970 29 C 12.066971 10.973451 8.713008 7.926764 8.558214 30 C 10.725127 9.603352 7.373434 6.554372 7.229246 31 C 14.404083 13.189659 11.004897 10.228920 10.927374 32 H 1.081415 3.128938 4.447397 5.275513 4.920193 33 H 3.145850 1.080363 2.851798 3.372053 4.157160 34 H 4.448929 3.697204 3.809600 2.792467 2.177750 35 H 6.026427 6.681166 6.197554 5.455219 3.887153 36 H 5.950040 5.257986 2.908321 2.192970 2.668117 37 H 9.670172 7.927719 6.575114 5.685798 6.798401 38 H 11.481772 9.858409 8.182905 7.346976 8.379198 39 H 13.640864 12.131865 10.256023 9.445380 10.363511 40 H 12.454824 11.512220 9.164691 8.418474 8.926207 41 H 10.014497 9.054468 6.734642 5.936261 6.485614 42 H 3.735501 3.333863 1.088347 2.173367 2.829431 43 H 4.103985 2.775296 1.093435 2.149251 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398566 0.000000 19 C 2.760486 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542806 4.680642 4.979682 4.247265 2.984885 22 C 4.480698 5.651767 6.069074 5.452024 4.276505 23 C 6.418343 7.604119 8.199084 7.749022 6.647802 24 C 6.525139 7.606440 7.969416 7.355031 6.287628 25 C 7.826629 8.817435 9.057618 8.385830 7.394658 26 C 8.953136 9.978930 10.311623 9.707413 8.709473 27 C 10.175131 11.137267 11.377348 10.731806 9.789240 28 C 10.408007 11.268914 11.337384 10.602526 9.738871 29 C 9.462480 10.260248 10.214629 9.411070 8.586984 30 C 8.138290 8.994549 9.018942 8.231322 7.339375 31 C 11.766448 12.578721 12.584685 11.832266 11.020277 32 H 4.972389 5.202308 5.463289 5.359567 5.074359 33 H 4.269224 5.409113 6.327391 6.200652 5.229129 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395075 36 H 3.946017 4.866293 4.853966 3.889855 2.678989 37 H 7.272238 8.461082 9.135011 8.757357 7.674921 38 H 9.002285 10.096514 10.568140 10.048984 9.010036 39 H 11.060685 12.046425 12.346502 11.742150 10.789422 40 H 9.875358 10.575253 10.388276 9.524078 8.788846 41 H 7.465898 8.255156 8.166520 7.307412 6.451640 42 H 4.056336 5.017358 5.109306 4.174530 2.919192 43 H 4.449188 5.687920 6.162751 5.478941 4.174432 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802723 2.431944 0.000000 24 C 3.535471 2.226008 1.396034 0.000000 25 C 4.808834 3.604085 2.549288 1.471220 0.000000 26 C 6.029874 4.733226 3.021036 2.508793 1.400763 27 C 7.225063 5.988115 4.404963 3.777583 2.421313 28 C 7.416214 6.330030 5.216784 4.267321 2.796335 29 C 6.467179 5.541777 4.964630 3.756594 2.421122 30 C 5.102334 4.157474 3.788186 2.477822 1.401175 31 C 8.795046 7.743678 6.621620 5.697202 4.226234 32 H 6.596300 7.815539 9.876256 10.024195 11.364639 33 H 4.660703 5.300000 6.660661 7.252897 8.699041 34 H 3.872493 4.589079 6.231396 6.568591 7.936542 35 H 6.003876 7.047185 9.119629 8.855218 9.877790 36 H 1.084980 2.090774 4.467310 3.874961 4.925998 37 H 4.849048 3.494580 1.081306 2.232294 2.938987 38 H 6.215646 4.850980 2.717237 2.745852 2.165299 39 H 8.163027 6.880080 5.062284 4.655100 3.405641 40 H 6.945741 6.181944 5.909904 4.625210 3.405663 41 H 4.464596 3.760681 4.057280 2.663959 2.146320 42 H 2.704341 3.912708 6.134017 5.938008 7.128960 43 H 2.782928 3.517348 5.265000 5.430150 6.742864 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450572 1.429900 2.453109 3.718277 32 H 12.508382 13.754793 13.966918 12.957968 11.630971 33 H 9.558082 10.908736 11.463047 10.764093 9.393861 34 H 8.949026 10.227607 10.601506 9.768821 8.423619 35 H 11.127269 12.144174 12.048418 10.909235 9.771302 36 H 6.254561 7.322579 7.308250 6.212417 4.915869 37 H 2.890859 4.223906 5.270428 5.303375 4.312586 38 H 1.085021 2.130235 3.386305 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873209 3.397792 2.148303 1.084273 42 H 8.332311 9.479954 9.588994 8.567819 7.283313 43 H 7.752662 9.001544 9.359731 8.547077 7.223014 31 32 33 34 35 31 C 0.000000 32 H 15.324754 0.000000 33 H 12.882004 4.161197 0.000000 34 H 11.987608 5.179311 3.795222 0.000000 35 H 13.250120 6.125728 7.317387 4.267364 0.000000 36 H 8.623897 6.781137 5.440294 4.512171 5.823057 37 H 6.602843 10.720908 7.276928 6.976250 10.038637 38 H 4.578918 12.514019 9.289906 8.868181 11.414851 39 H 2.669963 14.644892 11.630904 11.045436 13.114563 40 H 2.673773 13.294854 11.390211 10.282616 11.022828 41 H 4.598452 10.874439 8.956103 7.864977 8.906171 42 H 10.910568 4.576115 3.835806 4.516863 6.147814 43 H 10.733406 5.130623 2.774002 4.492686 7.246598 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612416 2.222041 0.000000 39 H 8.325705 4.670084 2.454650 0.000000 40 H 6.533278 6.328180 4.958126 4.301177 0.000000 41 H 4.100795 4.791589 4.297887 4.957766 2.483154 42 H 2.684042 7.111490 8.504004 10.413849 8.903920 43 H 3.328357 6.098909 7.712067 9.824564 9.077570 41 42 43 41 H 0.000000 42 H 6.540231 0.000000 43 H 6.705416 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179568 0.0584191 0.0553545 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3548031420 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.000043 -0.000025 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2474. Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 942 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2474. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2517 1378. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000279 0.000000007 -0.000000040 2 9 -0.000000595 -0.000000185 0.000000285 3 9 -0.000000467 0.000000131 -0.000000065 4 8 -0.000000001 0.000000120 -0.000000055 5 1 -0.000000054 -0.000000020 0.000000018 6 7 -0.000000572 0.000000368 -0.000000405 7 7 -0.000000420 0.000000276 -0.000000267 8 7 -0.000000488 0.000000303 -0.000000285 9 7 0.000000192 -0.000000036 0.000000054 10 7 0.000000862 -0.000000330 0.000000271 11 6 -0.000000605 0.000000352 -0.000000369 12 6 -0.000000108 0.000000350 -0.000000275 13 6 -0.000000268 0.000000253 -0.000000274 14 6 -0.000000201 0.000000079 -0.000000054 15 6 -0.000000379 0.000000041 -0.000000034 16 6 -0.000000399 -0.000000045 0.000000109 17 6 -0.000000570 -0.000000065 0.000000210 18 6 -0.000000697 -0.000000162 0.000000209 19 6 -0.000000712 -0.000000079 0.000000088 20 6 -0.000000552 -0.000000005 0.000000078 21 6 -0.000000047 -0.000000005 -0.000000044 22 6 0.000000169 -0.000000011 -0.000000032 23 6 0.000000522 -0.000000090 0.000000047 24 6 0.000000330 -0.000000074 0.000000015 25 6 0.000000517 -0.000000135 0.000000109 26 6 0.000000699 -0.000000171 0.000000123 27 6 0.000000820 -0.000000187 0.000000164 28 6 0.000000682 -0.000000234 0.000000206 29 6 0.000000449 -0.000000223 0.000000198 30 6 0.000000394 -0.000000152 0.000000125 31 6 0.000000782 -0.000000291 0.000000229 32 1 -0.000000765 0.000000386 -0.000000360 33 1 -0.000000136 0.000000292 -0.000000318 34 1 -0.000000294 -0.000000043 0.000000084 35 1 -0.000000817 -0.000000201 0.000000315 36 1 -0.000000166 0.000000054 -0.000000040 37 1 0.000000650 -0.000000099 0.000000043 38 1 0.000000812 -0.000000155 0.000000078 39 1 0.000000969 -0.000000238 0.000000165 40 1 0.000000381 -0.000000221 0.000000203 41 1 0.000000211 -0.000000134 0.000000111 42 1 -0.000000318 0.000000277 -0.000000278 43 1 -0.000000088 0.000000299 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000969 RMS 0.000000341 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 0.000000021 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 51 DE= 6.82D-12 DEPred=-5.28D-12 R=-1.29D+00 Trust test=-1.29D+00 RLast= 9.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00087 0.00328 0.00451 0.00487 0.00900 Eigenvalues --- 0.01237 0.01513 0.01544 0.01712 0.01797 Eigenvalues --- 0.01835 0.01891 0.01961 0.02032 0.02071 Eigenvalues --- 0.02075 0.02084 0.02138 0.02143 0.02174 Eigenvalues --- 0.02179 0.02188 0.02210 0.02216 0.02247 Eigenvalues --- 0.02298 0.02321 0.02426 0.02489 0.02512 Eigenvalues --- 0.02553 0.03464 0.04263 0.04774 0.04885 Eigenvalues --- 0.05505 0.06160 0.06408 0.07241 0.07414 Eigenvalues --- 0.07897 0.08216 0.09455 0.12665 0.12883 Eigenvalues --- 0.15561 0.15623 0.15809 0.15963 0.15980 Eigenvalues --- 0.15994 0.16002 0.16007 0.16017 0.16110 Eigenvalues --- 0.16241 0.16546 0.19222 0.20965 0.22039 Eigenvalues --- 0.22550 0.22954 0.23337 0.23391 0.23662 Eigenvalues --- 0.23886 0.24440 0.24595 0.24753 0.24903 Eigenvalues --- 0.25057 0.25188 0.25271 0.25860 0.25984 Eigenvalues --- 0.27319 0.28561 0.32069 0.33590 0.34249 Eigenvalues --- 0.34450 0.34713 0.34951 0.35241 0.35325 Eigenvalues --- 0.35368 0.35391 0.35459 0.35548 0.35721 Eigenvalues --- 0.35858 0.35954 0.36448 0.36867 0.39512 Eigenvalues --- 0.40413 0.40746 0.41008 0.41896 0.42472 Eigenvalues --- 0.43489 0.43820 0.44692 0.45521 0.45702 Eigenvalues --- 0.46256 0.46661 0.46842 0.47224 0.49025 Eigenvalues --- 0.49331 0.51029 0.51780 0.52435 0.52673 Eigenvalues --- 0.53110 0.54147 0.54646 0.55923 0.56970 Eigenvalues --- 0.60318 0.66539 1.26801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-9.63298669D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.74135215D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 -0.00000 0.00000 0.00000 0.00000 3.35076 R2 3.20138 0.00000 0.00000 0.00000 0.00000 3.20138 R3 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R4 2.57242 0.00000 0.00000 0.00000 0.00000 2.57242 R5 1.82558 0.00000 0.00000 0.00000 0.00000 1.82558 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49008 0.00000 0.00000 0.00000 0.00000 2.49008 R9 2.55144 -0.00000 0.00000 -0.00000 -0.00000 2.55144 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.54711 -0.00000 0.00000 0.00000 0.00000 2.54711 R12 2.71905 0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.52795 0.00000 0.00000 0.00000 0.00000 2.52795 R14 2.53803 0.00000 0.00000 -0.00000 -0.00000 2.53803 R15 2.19537 -0.00000 0.00000 -0.00000 -0.00000 2.19537 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R18 2.92134 0.00000 0.00000 0.00000 0.00000 2.92134 R19 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.96424 0.00000 0.00000 0.00000 0.00000 2.96424 R22 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R23 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R24 2.63671 -0.00000 0.00000 -0.00000 -0.00000 2.63671 R25 2.62124 -0.00000 0.00000 0.00000 0.00000 2.62124 R26 2.04753 -0.00000 0.00000 -0.00000 -0.00000 2.04753 R27 2.64291 -0.00000 0.00000 -0.00000 -0.00000 2.64291 R28 2.59548 -0.00000 0.00000 -0.00000 -0.00000 2.59548 R29 2.05746 -0.00000 0.00000 -0.00000 -0.00000 2.05746 R30 2.57703 0.00000 0.00000 0.00000 0.00000 2.57703 R31 2.61924 0.00000 0.00000 -0.00000 -0.00000 2.61924 R32 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R33 2.63812 0.00000 0.00000 0.00000 0.00000 2.63812 R34 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R35 2.78020 0.00000 0.00000 -0.00000 -0.00000 2.78020 R36 2.64706 0.00000 0.00000 -0.00000 -0.00000 2.64706 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.61782 0.00000 0.00000 0.00000 0.00000 2.61782 R39 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04953 -0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.64753 -0.00000 0.00000 0.00000 0.00000 2.64753 R43 2.70212 -0.00000 0.00000 0.00000 0.00000 2.70212 R44 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R45 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 A1 1.55421 0.00000 0.00000 0.00000 0.00000 1.55421 A2 1.89750 -0.00000 0.00000 -0.00000 -0.00000 1.89750 A3 1.78653 -0.00000 0.00000 0.00000 0.00000 1.78653 A4 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A5 1.91558 -0.00000 0.00000 -0.00000 -0.00000 1.91558 A6 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A7 2.25807 0.00000 0.00000 0.00000 0.00000 2.25807 A8 1.95948 0.00000 0.00000 -0.00000 -0.00000 1.95948 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.15028 0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A12 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A13 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A14 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91160 A18 1.91933 -0.00000 0.00000 -0.00000 -0.00000 1.91932 A19 1.88158 -0.00000 0.00000 0.00000 0.00000 1.88158 A20 1.91439 0.00000 0.00000 0.00000 0.00000 1.91439 A21 1.83800 -0.00000 0.00000 -0.00000 -0.00000 1.83800 A22 1.94668 0.00000 0.00000 0.00000 0.00000 1.94668 A23 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A24 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A25 1.95357 0.00000 0.00000 -0.00000 -0.00000 1.95357 A26 1.84219 0.00000 0.00000 0.00000 0.00000 1.84219 A27 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A28 2.11843 -0.00000 0.00000 0.00000 0.00000 2.11843 A29 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A30 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A31 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A32 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 A33 2.06880 -0.00000 0.00000 -0.00000 -0.00000 2.06880 A34 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A35 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A36 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 A37 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A38 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A39 2.13241 0.00000 0.00000 0.00000 0.00000 2.13241 A40 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 A41 2.11107 -0.00000 0.00000 -0.00000 -0.00000 2.11107 A42 2.10378 -0.00000 0.00000 -0.00000 -0.00000 2.10378 A43 2.23121 0.00000 0.00000 -0.00000 -0.00000 2.23121 A44 2.04401 -0.00000 0.00000 0.00000 0.00000 2.04401 A45 2.00785 -0.00000 0.00000 0.00000 0.00000 2.00785 A46 1.96540 -0.00000 0.00000 0.00000 0.00000 1.96540 A47 2.18979 0.00000 0.00000 0.00000 0.00000 2.18979 A48 2.12684 0.00000 0.00000 -0.00000 -0.00000 2.12684 A49 1.94506 -0.00000 0.00000 -0.00000 -0.00000 1.94506 A50 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A51 2.23666 0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 2.00056 0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09214 -0.00000 0.00000 0.00000 0.00000 2.09214 A54 2.19042 -0.00000 0.00000 -0.00000 -0.00000 2.19042 A55 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A56 2.08055 -0.00000 0.00000 0.00000 0.00000 2.08055 A57 2.07811 -0.00000 0.00000 0.00000 0.00000 2.07811 A58 2.10668 0.00000 0.00000 -0.00000 -0.00000 2.10668 A59 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A60 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 A61 2.09060 0.00000 0.00000 -0.00000 -0.00000 2.09060 A62 2.10153 -0.00000 0.00000 0.00000 0.00000 2.10153 A63 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A64 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A65 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A66 2.09641 0.00000 0.00000 -0.00000 -0.00000 2.09641 A67 2.09100 0.00000 0.00000 -0.00000 -0.00000 2.09100 A68 2.09077 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A69 2.10142 -0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10627 -0.00000 0.00000 -0.00000 -0.00000 2.10627 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A73 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D4 3.12942 0.00000 0.00000 -0.00000 -0.00000 3.12942 D5 -2.88582 -0.00000 0.00000 -0.00000 -0.00000 -2.88582 D6 -0.79290 -0.00000 0.00000 -0.00000 -0.00000 -0.79290 D7 1.26885 0.00000 0.00000 0.00000 0.00000 1.26886 D8 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D9 3.13751 -0.00000 0.00000 -0.00000 -0.00000 3.13751 D10 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00589 D11 3.13453 -0.00000 0.00000 -0.00000 -0.00000 3.13453 D12 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00482 D13 -3.10350 0.00000 0.00000 0.00000 0.00000 -3.10350 D14 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13355 -0.00000 0.00000 -0.00000 -0.00000 -3.13355 D16 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D17 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D18 3.10104 -0.00000 0.00000 -0.00000 -0.00000 3.10104 D19 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D20 1.78462 0.00000 0.00000 0.00000 0.00000 1.78462 D21 -0.32919 0.00000 0.00000 0.00000 0.00000 -0.32918 D22 -2.40821 0.00000 0.00000 0.00000 0.00000 -2.40820 D23 -1.30472 0.00000 0.00000 0.00000 0.00000 -1.30471 D24 2.86466 -0.00000 0.00000 0.00000 0.00000 2.86467 D25 0.78565 -0.00000 0.00000 0.00000 0.00000 0.78565 D26 0.01000 0.00000 0.00000 0.00000 0.00000 0.01000 D27 -3.08264 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01228 0.00000 0.00000 -0.00000 -0.00000 -0.01228 D29 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D30 1.14398 -0.00000 0.00000 -0.00000 -0.00000 1.14398 D31 -0.96065 -0.00000 0.00000 -0.00000 -0.00000 -0.96065 D32 -3.00859 -0.00000 0.00000 -0.00000 -0.00000 -3.00860 D33 -3.05028 0.00000 0.00000 -0.00000 -0.00000 -3.05028 D34 1.12827 -0.00000 0.00000 -0.00000 -0.00000 1.12827 D35 -0.91967 -0.00000 0.00000 -0.00000 -0.00000 -0.91968 D36 -0.96376 0.00000 0.00000 -0.00000 -0.00000 -0.96376 D37 -3.06839 -0.00000 0.00000 -0.00000 -0.00000 -3.06839 D38 1.16685 -0.00000 0.00000 -0.00000 -0.00000 1.16685 D39 -0.05642 -0.00000 0.00000 -0.00000 -0.00000 -0.05642 D40 -3.13172 -0.00000 0.00000 -0.00000 -0.00000 -3.13172 D41 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 D42 -1.09328 -0.00000 0.00000 -0.00000 -0.00000 -1.09328 D43 -2.18576 0.00000 0.00000 -0.00000 -0.00000 -2.18576 D44 1.02213 0.00000 0.00000 -0.00000 -0.00000 1.02212 D45 0.09828 0.00000 0.00000 0.00000 0.00000 0.09828 D46 -3.02620 0.00000 0.00000 0.00000 0.00000 -3.02620 D47 -1.96280 0.00000 0.00000 0.00001 0.00001 -1.96280 D48 1.19590 0.00000 0.00000 0.00000 0.00000 1.19591 D49 2.22107 0.00000 0.00000 0.00001 0.00001 2.22108 D50 -0.90340 0.00000 0.00000 0.00000 0.00000 -0.90340 D51 -3.10213 0.00000 0.00000 0.00000 0.00000 -3.10213 D52 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D53 -0.02502 0.00000 0.00000 0.00000 0.00000 -0.02502 D54 3.03977 0.00000 0.00000 0.00000 0.00000 3.03977 D55 0.06413 0.00000 0.00000 -0.00000 -0.00000 0.06413 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01197 0.00000 0.00000 -0.00000 -0.00000 -3.01197 D58 0.08241 -0.00000 0.00000 -0.00000 -0.00000 0.08240 D59 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D60 -0.06776 0.00000 0.00000 0.00000 0.00000 -0.06776 D61 0.07526 0.00000 0.00000 0.00000 0.00000 0.07526 D62 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D63 -3.10994 -0.00000 0.00000 -0.00000 -0.00000 -3.10994 D64 0.10789 -0.00000 0.00000 -0.00000 -0.00000 0.10789 D65 0.10167 -0.00000 0.00000 -0.00000 -0.00000 0.10167 D66 -2.96368 -0.00000 0.00000 -0.00000 -0.00000 -2.96368 D67 -0.04347 0.00000 0.00000 0.00000 0.00000 -0.04347 D68 3.01821 -0.00000 0.00000 0.00000 0.00000 3.01821 D69 3.04514 -0.00000 0.00000 -0.00000 -0.00000 3.04514 D70 -0.04804 0.00000 0.00000 0.00000 0.00000 -0.04804 D71 0.08354 0.00000 0.00000 -0.00000 -0.00000 0.08354 D72 -3.11354 0.00000 0.00000 -0.00000 -0.00000 -3.11354 D73 -3.07486 0.00000 0.00000 -0.00000 -0.00000 -3.07486 D74 0.01124 0.00000 0.00000 -0.00000 -0.00000 0.01123 D75 0.00900 -0.00000 0.00000 0.00000 0.00000 0.00900 D76 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D77 -3.12208 -0.00000 0.00000 0.00001 0.00001 -3.12207 D78 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D79 -3.05999 0.00000 0.00000 0.00005 0.00005 -3.05994 D80 0.08097 0.00000 0.00000 0.00005 0.00005 0.08102 D81 0.09444 0.00000 0.00000 0.00005 0.00005 0.09449 D82 -3.04779 0.00000 0.00000 0.00005 0.00005 -3.04773 D83 -3.13859 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01062 0.00000 0.00000 0.00001 0.00001 0.01063 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13034 0.00000 0.00000 0.00001 0.00001 -3.13033 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D89 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D90 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D91 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D92 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D93 3.13277 0.00000 0.00000 -0.00000 -0.00000 3.13277 D94 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D95 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D96 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D97 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13762 D98 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D99 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D100 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D101 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D102 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D103 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D104 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D105 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14009 D106 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.887045D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190749 5.343901 7.724498 2 9 0 -0.329440 7.413420 1.480327 3 9 0 2.979704 10.161963 4.814415 4 8 0 2.742695 5.924901 5.047976 5 1 0 1.793260 5.749220 5.016848 6 7 0 5.123511 6.102778 1.592577 7 7 0 4.904827 8.157551 2.514444 8 7 0 4.748800 7.196849 3.450208 9 7 0 1.894985 7.712881 8.752999 10 7 0 -0.120236 9.175072 15.933941 11 6 0 5.127313 7.450647 1.422646 12 6 0 4.877225 5.981657 2.881372 13 6 0 4.435283 7.538663 4.812261 14 6 0 2.942109 7.316137 5.145047 15 6 0 2.031346 8.100129 4.136880 16 6 0 1.214605 7.398317 3.245234 17 6 0 0.449517 8.102270 2.327011 18 6 0 0.413410 9.500364 2.323210 19 6 0 1.258644 10.157757 3.183343 20 6 0 2.072211 9.492247 4.052195 21 6 0 2.592115 7.835283 6.479893 22 6 0 2.219590 7.112607 7.602422 23 6 0 1.741279 5.491678 9.351182 24 6 0 1.635961 6.830639 9.731971 25 6 0 1.261840 7.311126 11.071245 26 6 0 1.077546 6.430506 12.144875 27 6 0 0.721812 6.905800 13.396505 28 6 0 0.545360 8.281331 13.594109 29 6 0 0.730374 9.170805 12.527598 30 6 0 1.085625 8.685401 11.280063 31 6 0 0.178230 8.775237 14.884802 32 1 0 5.305180 7.926660 0.468061 33 1 0 4.782719 5.062411 3.441051 34 1 0 1.208761 6.315878 3.197521 35 1 0 -0.322752 10.007362 1.701588 36 1 0 2.609460 8.912071 6.611833 37 1 0 1.565877 4.610388 9.952667 38 1 0 1.217543 5.362503 12.014338 39 1 0 0.581559 6.219781 14.224748 40 1 0 0.593785 10.235456 12.683862 41 1 0 1.231283 9.364591 10.447516 42 1 0 4.695957 8.585603 4.955317 43 1 0 5.025382 6.916158 5.490400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044426 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793918 4.937795 4.250108 0.000000 5 H 2.766523 4.447741 4.573941 0.966053 0.000000 6 N 6.839404 5.609372 5.608309 4.199965 4.789697 7 N 6.513640 5.387084 3.607442 4.009779 4.663039 8 N 5.314753 5.451224 3.712501 2.862721 3.644887 9 N 2.599491 7.611144 4.763094 4.200319 4.221983 10 N 9.349517 14.562079 11.585656 11.715981 11.600899 11 C 7.264649 5.457184 4.844333 4.599709 5.189321 12 C 5.574922 5.578730 4.981185 3.041975 3.758340 13 C 4.282060 5.815502 3.000070 2.350456 3.197538 14 C 3.332840 4.913519 2.865215 1.408803 1.947182 15 C 4.526942 3.619690 2.368459 2.463276 2.521469 16 C 5.023673 2.345037 3.635333 2.784940 2.488570 17 C 6.306612 1.340956 4.102605 4.171720 3.818077 18 C 7.043368 2.370151 3.637263 5.062988 4.819829 19 C 6.683122 3.599119 2.371174 4.857606 4.804452 20 C 5.541537 4.087046 1.361266 3.763918 3.875386 21 C 2.813737 5.805955 2.887470 2.392199 2.670268 22 C 1.773148 6.638380 4.201110 2.865218 2.953942 23 C 1.694096 8.362495 6.627783 4.439380 4.342290 24 C 2.558931 8.502474 6.089805 4.897452 4.840103 25 C 3.991686 9.722569 7.087048 6.355652 6.275164 26 C 4.686114 10.801774 8.442607 7.307143 7.196192 27 C 6.063742 11.973225 9.452669 8.645465 8.526684 28 C 6.766693 12.176300 9.303002 9.133315 9.029854 29 C 6.312500 11.236273 8.095374 8.398219 8.321559 30 C 5.002895 9.982744 6.897273 7.014638 6.953400 31 C 8.191108 13.483035 10.544380 10.557653 10.447087 32 H 8.308201 5.747785 5.412505 5.616849 6.145428 33 H 5.014525 5.958679 5.580540 2.736384 3.448435 34 H 4.733134 2.553314 4.532434 2.435159 1.993161 35 H 8.021284 2.603371 4.540904 6.104241 5.796570 36 H 3.761008 6.100446 2.220365 3.374401 3.635077 37 H 2.427600 9.123034 7.695487 5.212373 5.070596 38 H 4.398886 10.842731 8.830567 7.153501 7.031776 39 H 6.753510 12.832574 10.480756 9.432423 9.299197 40 H 7.146530 11.590317 8.223515 9.028037 8.963714 41 H 4.949883 9.308781 5.951857 6.578059 6.548197 42 H 4.945003 6.221269 2.334585 3.301992 4.058879 43 H 3.936792 6.708358 3.895767 2.527645 3.468805 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017946 6.940926 6.044017 0.000000 10 N 15.575962 14.365567 13.544906 7.600332 0.000000 11 C 1.358544 1.319559 2.078147 8.015659 15.527012 12 C 1.317695 2.206788 1.347872 6.809324 14.336738 13 C 3.591906 2.425584 1.438860 4.691789 12.129400 14 C 4.341751 3.388261 2.480089 3.777723 11.368105 15 C 4.474860 3.300377 2.944824 4.634341 12.039745 16 C 4.437256 3.837737 3.545862 5.558538 12.881846 17 C 5.136495 4.459594 4.534886 6.598055 13.661042 18 C 5.853415 4.691753 5.037053 6.836106 13.625072 19 C 5.823280 4.212233 4.584690 6.115834 12.862532 20 C 5.181568 3.488525 3.577061 5.029425 12.086493 21 C 5.770216 4.601878 3.773311 2.380753 9.926274 22 C 6.750611 5.847215 4.862600 1.337732 8.896222 23 C 8.485805 7.990989 6.839172 2.305470 7.769514 24 C 8.884960 8.033609 7.020287 1.343067 6.858937 25 C 10.306199 9.338449 8.381656 2.436502 5.387972 26 C 11.306115 10.505997 9.469035 3.717192 4.829528 27 C 12.623491 11.725347 10.734532 4.856940 3.506740 28 C 13.028520 11.907110 11.033755 5.057763 2.591641 29 C 12.177320 10.895688 10.121426 4.210637 3.510944 30 C 10.808416 9.576064 8.771617 2.826112 4.832438 31 C 14.431947 13.256999 12.414965 6.455606 1.161741 32 H 2.150369 2.097922 3.120158 8.961882 16.437370 33 H 2.148339 3.233172 2.134727 6.601575 14.036568 34 H 4.236334 4.185601 3.656752 5.769390 13.120884 35 H 6.702197 5.604473 6.056178 7.739858 14.258106 36 H 6.277381 4.756743 4.185049 2.555998 9.717104 37 H 9.207338 8.891463 7.687831 3.342600 7.710704 38 H 11.154268 10.566757 9.443459 4.076706 5.629265 39 H 13.424408 12.632371 11.593587 5.821895 3.485341 40 H 12.673360 11.239210 10.571549 4.848525 3.492457 41 H 10.207782 8.825277 8.126152 2.457648 5.653617 42 H 4.201815 2.486910 2.048606 4.798903 12.003056 43 H 3.982994 3.226748 2.077900 4.591155 11.859495 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519507 0.000000 14 C 4.318505 3.263394 1.545909 0.000000 15 C 4.168202 3.763409 2.559355 1.568608 0.000000 16 C 4.316694 3.943869 3.584416 2.569108 1.398084 17 C 4.808770 4.940538 4.730799 3.843481 2.403709 18 C 5.218547 5.711260 5.120460 4.373548 2.804955 19 C 5.039355 5.533998 4.427649 3.841503 2.395858 20 C 4.518441 4.643616 3.158845 2.585827 1.395289 21 C 5.670178 4.648334 2.503247 1.474388 2.423699 22 C 6.838037 5.534472 3.588289 2.569464 3.608409 23 C 8.841067 7.206433 5.661237 4.739432 5.837560 24 C 9.034314 7.626091 5.704476 4.793913 5.750911 25 C 10.395038 9.050553 7.021210 6.159801 7.021402 26 C 11.506846 10.022550 8.140616 7.297844 8.235616 27 C 12.770223 11.344140 9.374413 8.554803 9.427723 28 C 13.031840 11.782033 9.633479 8.835307 9.574977 29 C 12.066979 10.973455 8.713017 7.926766 8.558214 30 C 10.725135 9.603357 7.373444 6.554375 7.229246 31 C 14.404083 13.189654 11.004894 10.228921 10.927380 32 H 1.081415 3.128938 4.447397 5.275514 4.920194 33 H 3.145850 1.080363 2.851798 3.372052 4.157158 34 H 4.448925 3.697199 3.809598 2.792467 2.177750 35 H 6.026426 6.681164 6.197553 5.455219 3.887153 36 H 5.950043 5.257986 2.908322 2.192970 2.668119 37 H 9.670168 7.927711 6.575108 5.685798 6.798406 38 H 11.481750 9.858381 8.182874 7.346970 8.379214 39 H 13.640847 12.131843 10.256000 9.445377 10.363526 40 H 12.454840 11.512232 9.164710 8.418478 8.926204 41 H 10.014515 9.054483 6.734666 5.936266 6.485606 42 H 3.735500 3.333863 1.088347 2.173367 2.829430 43 H 4.103985 2.775296 1.093435 2.149251 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398565 0.000000 19 C 2.760485 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542809 4.680645 4.979685 4.247267 2.984887 22 C 4.480704 5.651774 6.069081 5.452029 4.276508 23 C 6.418353 7.604131 8.199097 7.749030 6.647806 24 C 6.525148 7.606453 7.969429 7.355040 6.287633 25 C 7.826639 8.817449 9.057633 8.385841 7.394664 26 C 8.953159 9.978961 10.311654 9.707433 8.709483 27 C 10.175153 11.137297 11.377379 10.731827 9.789251 28 C 10.408018 11.268929 11.337399 10.602538 9.738877 29 C 9.462478 10.260245 10.214628 9.411071 8.586986 30 C 8.138286 8.994543 9.018938 8.231321 7.339375 31 C 11.766458 12.578736 12.584702 11.832278 11.020284 32 H 4.972388 5.202307 5.463290 5.359572 5.074364 33 H 4.269220 5.409110 6.327390 6.200651 5.229130 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395076 36 H 3.946018 4.866295 4.853968 3.889857 2.678990 37 H 7.272248 8.461094 9.135023 8.757365 7.674926 38 H 9.002318 10.096558 10.568183 10.049012 9.010048 39 H 11.060715 12.046465 12.346542 11.742177 10.789435 40 H 9.875347 10.575238 10.388263 9.524072 8.788845 41 H 7.465881 8.255132 8.166498 7.307399 6.451635 42 H 4.056334 5.017356 5.109303 4.174528 2.919191 43 H 4.449187 5.687920 6.162750 5.478941 4.174432 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802723 2.431944 0.000000 24 C 3.535471 2.226007 1.396034 0.000000 25 C 4.808834 3.604085 2.549288 1.471220 0.000000 26 C 6.029871 4.733224 3.021037 2.508792 1.400763 27 C 7.225060 5.988114 4.404963 3.777582 2.421313 28 C 7.416215 6.330030 5.216783 4.267321 2.796335 29 C 6.467182 5.541779 4.964628 3.756593 2.421122 30 C 5.102337 4.157476 3.788183 2.477821 1.401175 31 C 8.795047 7.743678 6.621619 5.697202 4.226234 32 H 6.596302 7.815539 9.876252 10.024194 11.364638 33 H 4.660700 5.299994 6.660651 7.252889 8.699032 34 H 3.872496 4.589085 6.231406 6.568600 7.936552 35 H 6.003880 7.047194 9.119644 8.855234 9.877808 36 H 1.084980 2.090774 4.467310 3.874961 4.925999 37 H 4.849048 3.494580 1.081306 2.232293 2.938986 38 H 6.215639 4.850976 2.717239 2.745851 2.165299 39 H 8.163024 6.880079 5.062285 4.655099 3.405641 40 H 6.945746 6.181947 5.909901 4.625210 3.405663 41 H 4.464603 3.760684 4.057277 2.663959 2.146320 42 H 2.704341 3.912706 6.134013 5.938004 7.128956 43 H 2.782926 3.517342 5.264989 5.430140 6.742854 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450572 1.429900 2.453109 3.718277 32 H 12.508371 13.754784 13.966919 12.957978 11.630981 33 H 9.558062 10.908717 11.463038 10.764095 9.393863 34 H 8.949050 10.227629 10.601516 9.768818 8.423614 35 H 11.127307 12.144212 12.048438 10.909234 9.771299 36 H 6.254557 7.322576 7.308251 6.212422 4.915875 37 H 2.890861 4.223906 5.270425 5.303371 4.312581 38 H 1.085021 2.130235 3.386306 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873210 3.397792 2.148303 1.084273 42 H 8.332291 9.479937 9.588992 8.567832 7.283327 43 H 7.752632 9.001518 9.359722 8.547087 7.223026 31 32 33 34 35 31 C 0.000000 32 H 15.324755 0.000000 33 H 12.881996 4.161197 0.000000 34 H 11.987617 5.179307 3.795217 0.000000 35 H 13.250141 6.125727 7.317384 4.267364 0.000000 36 H 8.623898 6.781141 5.440294 4.512172 5.823060 37 H 6.602840 10.720904 7.276918 6.976261 10.038652 38 H 4.578918 12.514000 9.289875 8.868216 11.414904 39 H 2.669963 14.644878 11.630879 11.045467 13.114613 40 H 2.673773 13.294871 11.390220 10.282604 11.022813 41 H 4.598453 10.874457 8.956115 7.864959 8.906145 42 H 10.910567 4.576115 3.835806 4.516861 6.147812 43 H 10.733399 5.130622 2.774003 4.492686 7.246597 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612407 2.222049 0.000000 39 H 8.325700 4.670086 2.454651 0.000000 40 H 6.533287 6.328174 4.958126 4.301177 0.000000 41 H 4.100806 4.791583 4.297887 4.957766 2.483154 42 H 2.684044 7.111486 8.503970 10.413823 8.903945 43 H 3.328357 6.098900 7.712020 9.824527 9.077593 41 42 43 41 H 0.000000 42 H 6.540262 0.000000 43 H 6.705446 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179570 0.0584191 0.0553544 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3545346195 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2695 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2493 1708. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000350 -0.000000039 -0.000000023 2 9 -0.000000578 -0.000000183 0.000000295 3 9 -0.000000453 0.000000133 -0.000000012 4 8 -0.000000131 0.000000017 -0.000000108 5 1 0.000000036 -0.000000021 0.000000033 6 7 -0.000000366 0.000000344 -0.000000316 7 7 -0.000000687 0.000000333 -0.000000332 8 7 -0.000000253 0.000000313 -0.000000282 9 7 0.000000207 -0.000000034 -0.000000039 10 7 0.000000858 -0.000000328 0.000000282 11 6 -0.000000579 0.000000374 -0.000000317 12 6 -0.000000432 0.000000291 -0.000000369 13 6 -0.000000214 0.000000237 -0.000000256 14 6 -0.000000062 0.000000180 -0.000000149 15 6 -0.000000363 -0.000000059 0.000000096 16 6 -0.000000395 -0.000000061 0.000000102 17 6 -0.000000576 -0.000000191 0.000000169 18 6 -0.000000715 -0.000000073 0.000000243 19 6 -0.000000670 -0.000000005 0.000000125 20 6 -0.000000567 0.000000005 -0.000000057 21 6 -0.000000110 0.000000094 -0.000000080 22 6 0.000000065 0.000000018 0.000000066 23 6 0.000000466 -0.000000066 0.000000012 24 6 0.000000449 -0.000000118 0.000000066 25 6 0.000000478 -0.000000144 0.000000106 26 6 0.000000708 -0.000000192 0.000000121 27 6 0.000000780 -0.000000242 0.000000152 28 6 0.000000678 -0.000000227 0.000000216 29 6 0.000000504 -0.000000188 0.000000166 30 6 0.000000380 -0.000000118 0.000000142 31 6 0.000000790 -0.000000291 0.000000212 32 1 -0.000000762 0.000000384 -0.000000336 33 1 -0.000000138 0.000000308 -0.000000325 34 1 -0.000000289 -0.000000052 0.000000106 35 1 -0.000000835 -0.000000200 0.000000316 36 1 -0.000000160 0.000000046 -0.000000033 37 1 0.000000639 -0.000000082 0.000000027 38 1 0.000000785 -0.000000139 0.000000084 39 1 0.000000958 -0.000000240 0.000000151 40 1 0.000000396 -0.000000222 0.000000202 41 1 0.000000233 -0.000000135 0.000000137 42 1 -0.000000318 0.000000260 -0.000000267 43 1 -0.000000105 0.000000313 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000958 RMS 0.000000341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000024 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 52 DE= -4.55D-12 DEPred=-5.89D-12 R= 7.72D-01 Trust test= 7.72D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00078 0.00334 0.00463 0.00487 0.00902 Eigenvalues --- 0.01238 0.01511 0.01544 0.01711 0.01797 Eigenvalues --- 0.01838 0.01879 0.01968 0.02033 0.02066 Eigenvalues --- 0.02074 0.02075 0.02138 0.02143 0.02170 Eigenvalues --- 0.02179 0.02187 0.02210 0.02216 0.02232 Eigenvalues --- 0.02299 0.02319 0.02430 0.02489 0.02512 Eigenvalues --- 0.02554 0.03451 0.04279 0.04784 0.04886 Eigenvalues --- 0.05505 0.06162 0.06412 0.07272 0.07438 Eigenvalues --- 0.07899 0.08218 0.09460 0.12685 0.12908 Eigenvalues --- 0.15565 0.15625 0.15814 0.15963 0.15981 Eigenvalues --- 0.15994 0.16002 0.16007 0.16017 0.16111 Eigenvalues --- 0.16240 0.16553 0.19234 0.20954 0.22039 Eigenvalues --- 0.22553 0.22955 0.23334 0.23398 0.23666 Eigenvalues --- 0.23883 0.24443 0.24599 0.24756 0.24905 Eigenvalues --- 0.25058 0.25196 0.25270 0.25860 0.25979 Eigenvalues --- 0.27335 0.28588 0.32068 0.33595 0.34254 Eigenvalues --- 0.34453 0.34713 0.34953 0.35242 0.35326 Eigenvalues --- 0.35368 0.35393 0.35459 0.35549 0.35721 Eigenvalues --- 0.35861 0.35956 0.36463 0.36865 0.39525 Eigenvalues --- 0.40451 0.40769 0.41009 0.41898 0.42473 Eigenvalues --- 0.43512 0.43830 0.44702 0.45527 0.45720 Eigenvalues --- 0.46266 0.46662 0.46846 0.47222 0.49038 Eigenvalues --- 0.49353 0.51003 0.51792 0.52435 0.52734 Eigenvalues --- 0.53135 0.54167 0.54647 0.55942 0.56969 Eigenvalues --- 0.60318 0.66594 1.26802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.35492587D-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= 7.78874054D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 0.00000 0.00000 -0.00000 -0.00000 3.35076 R2 3.20138 -0.00000 0.00000 -0.00000 -0.00000 3.20138 R3 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R4 2.57242 0.00000 0.00000 0.00000 0.00000 2.57242 R5 1.82558 -0.00000 0.00000 -0.00000 -0.00000 1.82558 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49008 -0.00000 0.00000 0.00000 0.00000 2.49008 R9 2.55144 -0.00000 0.00000 -0.00000 -0.00000 2.55144 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.54711 0.00000 0.00000 -0.00000 -0.00000 2.54711 R12 2.71905 -0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.52795 -0.00000 0.00000 -0.00000 -0.00000 2.52795 R14 2.53803 0.00000 0.00000 0.00000 0.00000 2.53803 R15 2.19537 0.00000 0.00000 0.00000 0.00000 2.19537 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R18 2.92134 -0.00000 0.00000 -0.00000 -0.00000 2.92134 R19 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.96424 -0.00000 0.00000 -0.00000 -0.00000 2.96424 R22 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R23 2.64200 -0.00000 0.00000 0.00000 0.00000 2.64200 R24 2.63671 0.00000 0.00000 0.00000 0.00000 2.63671 R25 2.62124 -0.00000 0.00000 -0.00000 -0.00000 2.62124 R26 2.04753 -0.00000 0.00000 0.00000 0.00000 2.04753 R27 2.64291 0.00000 0.00000 0.00000 0.00000 2.64291 R28 2.59548 0.00000 0.00000 -0.00000 -0.00000 2.59548 R29 2.05746 -0.00000 0.00000 0.00000 0.00000 2.05746 R30 2.57703 0.00000 0.00000 -0.00000 -0.00000 2.57703 R31 2.61924 0.00000 0.00000 0.00000 0.00000 2.61924 R32 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R33 2.63812 -0.00000 0.00000 0.00000 0.00000 2.63812 R34 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R35 2.78020 0.00000 0.00000 0.00000 0.00000 2.78020 R36 2.64706 0.00000 0.00000 0.00000 0.00000 2.64706 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.61782 -0.00000 0.00000 -0.00000 -0.00000 2.61782 R39 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.64753 0.00000 0.00000 -0.00000 -0.00000 2.64753 R43 2.70212 -0.00000 0.00000 -0.00000 -0.00000 2.70212 R44 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R45 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 A1 1.55421 -0.00000 0.00000 -0.00000 -0.00000 1.55421 A2 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A3 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A4 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A5 1.91558 0.00000 0.00000 0.00000 0.00000 1.91558 A6 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A7 2.25807 0.00000 0.00000 -0.00000 -0.00000 2.25807 A8 1.95948 -0.00000 0.00000 0.00000 0.00000 1.95948 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.15028 -0.00000 0.00000 -0.00000 -0.00000 2.15028 A11 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A12 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A13 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A14 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87629 0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.91160 0.00000 0.00000 0.00000 0.00000 1.91161 A18 1.91932 0.00000 0.00000 0.00000 0.00000 1.91933 A19 1.88158 0.00000 0.00000 0.00000 0.00000 1.88158 A20 1.91439 -0.00000 0.00000 -0.00000 -0.00000 1.91439 A21 1.83800 0.00000 0.00000 0.00000 0.00000 1.83800 A22 1.94668 -0.00000 0.00000 -0.00000 -0.00000 1.94668 A23 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A24 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A25 1.95357 0.00000 0.00000 0.00000 0.00000 1.95357 A26 1.84219 -0.00000 0.00000 -0.00000 -0.00000 1.84219 A27 2.09232 -0.00000 0.00000 0.00000 0.00000 2.09232 A28 2.11843 0.00000 0.00000 -0.00000 -0.00000 2.11843 A29 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A30 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A31 2.13261 -0.00000 0.00000 0.00000 0.00000 2.13261 A32 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 A33 2.06880 -0.00000 0.00000 -0.00000 -0.00000 2.06880 A34 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A35 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A36 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 A37 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07661 A38 2.15408 -0.00000 0.00000 -0.00000 -0.00000 2.15408 A39 2.13241 -0.00000 0.00000 -0.00000 -0.00000 2.13241 A40 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06735 A41 2.11107 0.00000 0.00000 0.00000 0.00000 2.11107 A42 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A43 2.23121 -0.00000 0.00000 0.00000 0.00000 2.23121 A44 2.04401 0.00000 0.00000 -0.00000 -0.00000 2.04401 A45 2.00785 -0.00000 0.00000 -0.00000 -0.00000 2.00785 A46 1.96540 0.00000 0.00000 -0.00000 -0.00000 1.96540 A47 2.18979 -0.00000 0.00000 0.00000 0.00000 2.18980 A48 2.12684 -0.00000 0.00000 0.00000 0.00000 2.12684 A49 1.94506 0.00000 0.00000 0.00000 0.00000 1.94506 A50 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23666 A52 2.00057 0.00000 0.00000 -0.00000 -0.00000 2.00056 A53 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A54 2.19042 0.00000 0.00000 0.00000 0.00000 2.19042 A55 2.12452 -0.00000 0.00000 0.00000 0.00000 2.12452 A56 2.08055 -0.00000 0.00000 -0.00000 -0.00000 2.08055 A57 2.07811 0.00000 0.00000 -0.00000 -0.00000 2.07811 A58 2.10668 -0.00000 0.00000 0.00000 0.00000 2.10668 A59 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A60 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 A61 2.09060 -0.00000 0.00000 0.00000 0.00000 2.09060 A62 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A63 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A64 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A65 2.09307 -0.00000 0.00000 0.00000 0.00000 2.09307 A66 2.09641 -0.00000 0.00000 0.00000 0.00000 2.09641 A67 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A68 2.09076 0.00000 0.00000 0.00000 0.00000 2.09077 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10627 -0.00000 0.00000 0.00000 0.00000 2.10627 A71 2.07493 0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A73 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A74 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08639 D3 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D4 3.12942 -0.00000 0.00000 0.00001 0.00001 3.12943 D5 -2.88582 -0.00000 0.00000 0.00000 0.00000 -2.88582 D6 -0.79290 0.00000 0.00000 0.00000 0.00000 -0.79290 D7 1.26886 -0.00000 0.00000 0.00000 0.00000 1.26886 D8 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D9 3.13751 0.00000 0.00000 0.00000 0.00000 3.13751 D10 -0.00589 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D11 3.13453 0.00000 0.00000 0.00000 0.00000 3.13453 D12 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D13 -3.10350 -0.00000 0.00000 -0.00000 -0.00000 -3.10350 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00115 D15 -3.13355 0.00000 0.00000 0.00000 0.00000 -3.13355 D16 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D17 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D18 3.10104 0.00000 0.00000 0.00000 0.00000 3.10104 D19 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D20 1.78462 -0.00000 0.00000 -0.00000 -0.00000 1.78462 D21 -0.32918 -0.00000 0.00000 -0.00000 -0.00000 -0.32919 D22 -2.40820 -0.00000 0.00000 -0.00000 -0.00000 -2.40821 D23 -1.30471 -0.00000 0.00000 -0.00000 -0.00000 -1.30472 D24 2.86467 0.00000 0.00000 -0.00000 -0.00000 2.86466 D25 0.78565 -0.00000 0.00000 -0.00000 -0.00000 0.78565 D26 0.01000 -0.00000 0.00000 -0.00000 -0.00000 0.01000 D27 -3.08264 -0.00000 0.00000 -0.00001 -0.00001 -3.08264 D28 -0.01228 0.00000 0.00000 0.00000 0.00000 -0.01228 D29 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D30 1.14398 0.00000 0.00000 0.00000 0.00000 1.14398 D31 -0.96065 0.00000 0.00000 0.00000 0.00000 -0.96065 D32 -3.00860 0.00000 0.00000 0.00000 0.00000 -3.00859 D33 -3.05028 -0.00000 0.00000 0.00000 0.00000 -3.05028 D34 1.12827 -0.00000 0.00000 0.00000 0.00000 1.12827 D35 -0.91968 0.00000 0.00000 0.00000 0.00000 -0.91967 D36 -0.96376 -0.00000 0.00000 0.00000 0.00000 -0.96376 D37 -3.06839 -0.00000 0.00000 0.00000 0.00000 -3.06839 D38 1.16685 0.00000 0.00000 0.00000 0.00000 1.16685 D39 -0.05642 -0.00000 0.00000 0.00000 0.00000 -0.05642 D40 -3.13172 -0.00000 0.00000 0.00000 0.00000 -3.13172 D41 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 D42 -1.09328 -0.00000 0.00000 0.00000 0.00000 -1.09328 D43 -2.18576 0.00000 0.00000 0.00000 0.00000 -2.18576 D44 1.02212 0.00000 0.00000 0.00000 0.00000 1.02213 D45 0.09828 -0.00000 0.00000 -0.00001 -0.00001 0.09827 D46 -3.02620 -0.00000 0.00000 -0.00000 -0.00000 -3.02620 D47 -1.96280 -0.00000 0.00000 -0.00001 -0.00001 -1.96281 D48 1.19591 -0.00000 0.00000 -0.00001 -0.00001 1.19590 D49 2.22108 -0.00000 0.00000 -0.00001 -0.00001 2.22107 D50 -0.90340 -0.00000 0.00000 -0.00001 -0.00001 -0.90340 D51 -3.10213 -0.00000 0.00000 -0.00000 -0.00000 -3.10213 D52 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D53 -0.02502 -0.00000 0.00000 -0.00000 -0.00000 -0.02502 D54 3.03977 0.00000 0.00000 -0.00000 -0.00000 3.03977 D55 0.06413 -0.00000 0.00000 0.00000 0.00000 0.06413 D56 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01197 -0.00000 0.00000 0.00000 0.00000 -3.01197 D58 0.08240 0.00000 0.00000 0.00000 0.00000 0.08241 D59 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D60 -0.06776 -0.00000 0.00000 -0.00000 -0.00000 -0.06776 D61 0.07526 -0.00000 0.00000 -0.00000 -0.00000 0.07526 D62 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D63 -3.10994 0.00000 0.00000 0.00000 0.00000 -3.10994 D64 0.10789 0.00000 0.00000 0.00000 0.00000 0.10789 D65 0.10167 0.00000 0.00000 0.00000 0.00000 0.10167 D66 -2.96368 0.00000 0.00000 0.00000 0.00000 -2.96368 D67 -0.04347 -0.00000 0.00000 -0.00000 -0.00000 -0.04347 D68 3.01821 -0.00000 0.00000 -0.00000 -0.00000 3.01821 D69 3.04514 0.00000 0.00000 -0.00000 -0.00000 3.04514 D70 -0.04804 -0.00000 0.00000 -0.00000 -0.00000 -0.04804 D71 0.08354 -0.00000 0.00000 0.00000 0.00000 0.08354 D72 -3.11354 -0.00000 0.00000 0.00000 0.00000 -3.11354 D73 -3.07486 -0.00000 0.00000 -0.00000 -0.00000 -3.07487 D74 0.01123 -0.00000 0.00000 0.00000 0.00000 0.01124 D75 0.00900 0.00000 0.00000 -0.00000 -0.00000 0.00900 D76 3.13834 0.00000 0.00000 0.00000 0.00000 3.13835 D77 -3.12207 0.00000 0.00000 -0.00001 -0.00001 -3.12208 D78 0.00727 -0.00000 0.00000 -0.00001 -0.00001 0.00726 D79 -3.05994 -0.00000 0.00000 -0.00009 -0.00009 -3.06003 D80 0.08102 -0.00000 0.00000 -0.00008 -0.00008 0.08093 D81 0.09449 -0.00000 0.00000 -0.00009 -0.00009 0.09440 D82 -3.04773 -0.00000 0.00000 -0.00009 -0.00009 -3.04782 D83 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D84 0.01063 -0.00000 0.00000 -0.00001 -0.00001 0.01062 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00363 D86 -3.13033 -0.00000 0.00000 -0.00001 -0.00001 -3.13034 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13890 D88 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D89 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00331 D90 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D91 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D92 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D93 3.13277 -0.00000 0.00000 0.00001 0.00001 3.13277 D94 -0.00614 0.00000 0.00000 0.00001 0.00001 -0.00613 D95 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00129 D96 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D97 3.13762 0.00000 0.00000 0.00000 0.00000 3.13763 D98 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D99 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D100 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D101 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D102 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D103 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D104 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D105 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D106 0.00063 0.00000 0.00000 -0.00000 -0.00000 0.00062 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 0.000056 0.000004 NO Predicted change in Energy=-1.412479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190774 5.343900 7.724503 2 9 0 -0.329452 7.413375 1.480348 3 9 0 2.979683 10.161963 4.814409 4 8 0 2.742723 5.924899 5.047980 5 1 0 1.793291 5.749206 5.016854 6 7 0 5.123522 6.102804 1.592568 7 7 0 4.904812 8.157575 2.514435 8 7 0 4.748804 7.196871 3.450200 9 7 0 1.894991 7.712879 8.752999 10 7 0 -0.120242 9.175082 15.933934 11 6 0 5.127304 7.450673 1.422636 12 6 0 4.877242 5.981680 2.881364 13 6 0 4.435291 7.538681 4.812256 14 6 0 2.942121 7.316138 5.145048 15 6 0 2.031343 8.100117 4.136885 16 6 0 1.214604 7.398293 3.245245 17 6 0 0.449502 8.102236 2.327026 18 6 0 0.413379 9.500329 2.323224 19 6 0 1.258610 10.157734 3.183349 20 6 0 2.072191 9.492235 4.052196 21 6 0 2.592125 7.835282 6.479894 22 6 0 2.219604 7.112606 7.602424 23 6 0 1.741296 5.491677 9.351184 24 6 0 1.635967 6.830638 9.731971 25 6 0 1.261840 7.311126 11.071243 26 6 0 1.077447 6.430500 12.144851 27 6 0 0.721711 6.905796 13.396479 28 6 0 0.545356 8.281336 13.594105 29 6 0 0.730468 9.170817 12.527616 30 6 0 1.085719 8.685410 11.280082 31 6 0 0.178226 8.775245 14.884796 32 1 0 5.305160 7.926689 0.468051 33 1 0 4.782753 5.062433 3.441044 34 1 0 1.208772 6.315855 3.197535 35 1 0 -0.322795 10.007317 1.701607 36 1 0 2.609461 8.912071 6.611832 37 1 0 1.565904 4.610386 9.952670 38 1 0 1.217360 5.362487 12.014297 39 1 0 0.581380 6.219771 14.224704 40 1 0 0.593953 10.235475 12.683896 41 1 0 1.231451 9.364605 10.447552 42 1 0 4.695953 8.585624 4.955311 43 1 0 5.025400 6.916183 5.490391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044411 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793919 4.937795 4.250108 0.000000 5 H 2.766519 4.447737 4.573941 0.966053 0.000000 6 N 6.839413 5.609377 5.608304 4.199967 4.789698 7 N 6.513645 5.387086 3.607433 4.009778 4.663037 8 N 5.314761 5.451227 3.712496 2.862721 3.644887 9 N 2.599491 7.611130 4.763094 4.200320 4.221982 10 N 9.349519 14.562057 11.585651 11.715983 11.600899 11 C 7.264656 5.457188 4.844325 4.599710 5.189319 12 C 5.574932 5.578733 4.981180 3.041977 3.758340 13 C 4.282067 5.815503 3.000068 2.350456 3.197537 14 C 3.332841 4.913519 2.865214 1.408803 1.947182 15 C 4.526936 3.619690 2.368458 2.463276 2.521467 16 C 5.023663 2.345037 3.635333 2.784940 2.488567 17 C 6.306599 1.340956 4.102605 4.171720 3.818074 18 C 7.043356 2.370151 3.637263 5.062988 4.819827 19 C 6.683114 3.599119 2.371174 4.857606 4.804451 20 C 5.541532 4.087046 1.361266 3.763918 3.875386 21 C 2.813738 5.805951 2.887470 2.392200 2.670269 22 C 1.773148 6.638370 4.201110 2.865219 2.953941 23 C 1.694096 8.362474 6.627783 4.439381 4.342285 24 C 2.558931 8.502454 6.089805 4.897453 4.840100 25 C 3.991686 9.722547 7.087047 6.355653 6.275162 26 C 4.686115 10.801714 8.442612 7.307144 7.196174 27 C 6.063743 11.973168 9.452672 8.645466 8.526670 28 C 6.766694 12.176278 9.302998 9.133316 9.029853 29 C 6.312502 11.236288 8.095364 8.398220 8.321572 30 C 5.002897 9.982763 6.897263 7.014640 6.953414 31 C 8.191110 13.483013 10.544376 10.557654 10.447087 32 H 8.308206 5.747790 5.412496 5.616849 6.145427 33 H 5.014538 5.958682 5.580537 2.736387 3.448437 34 H 4.733124 2.553314 4.532434 2.435159 1.993157 35 H 8.021269 2.603371 4.540904 6.104241 5.796568 36 H 3.761008 6.100445 2.220366 3.374402 3.635079 37 H 2.427599 9.123013 7.695487 5.212373 5.070591 38 H 4.398887 10.842640 8.830580 7.153503 7.031746 39 H 6.753511 12.832494 10.480762 9.432423 9.299175 40 H 7.146532 11.590358 8.223499 9.028039 8.963735 41 H 4.949885 9.308837 5.951840 6.578062 6.548225 42 H 4.945009 6.221272 2.334583 3.301992 4.058879 43 H 3.936805 6.708359 3.895766 2.527644 3.468804 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017950 6.940926 6.044021 0.000000 10 N 15.575966 14.365564 13.544908 7.600331 0.000000 11 C 1.358544 1.319559 2.078147 8.015660 15.527011 12 C 1.317695 2.206788 1.347872 6.809329 14.336744 13 C 3.591906 2.425584 1.438860 4.691793 12.129403 14 C 4.341751 3.388259 2.480089 3.777723 11.368104 15 C 4.474860 3.300374 2.944823 4.634334 12.039736 16 C 4.437259 3.837737 3.545863 5.558529 12.881833 17 C 5.136498 4.459594 4.534888 6.598042 13.661023 18 C 5.853416 4.691751 5.037054 6.836093 13.625050 19 C 5.823279 4.212229 4.584689 6.115824 12.862514 20 C 5.181566 3.488519 3.577059 5.029419 12.086482 21 C 5.770217 4.601876 3.773311 2.380753 9.926272 22 C 6.750615 5.847216 4.862604 1.337731 8.896221 23 C 8.485815 7.990994 6.839181 2.305469 7.769517 24 C 8.884968 8.033613 7.020294 1.343067 6.858938 25 C 10.306207 9.338452 8.381662 2.436502 5.387973 26 C 11.306139 10.506018 9.469062 3.717195 4.829528 27 C 12.623512 11.725365 10.734555 4.856942 3.506740 28 C 13.028526 11.907109 11.033759 5.057763 2.591641 29 C 12.177311 10.895669 10.121411 4.210633 3.510944 30 C 10.808405 9.576045 8.771601 2.826108 4.832438 31 C 14.431951 13.256997 12.414968 6.455606 1.161741 32 H 2.150369 2.097922 3.120157 8.961882 16.437366 33 H 2.148339 3.233172 2.134727 6.601583 14.036578 34 H 4.236340 4.185603 3.656755 5.769381 13.120873 35 H 6.702200 5.604473 6.056179 7.739841 14.258077 36 H 6.277379 4.756738 4.185046 2.555998 9.717101 37 H 9.207348 8.891468 7.687839 3.342600 7.710710 38 H 11.154308 10.566796 9.443506 4.076713 5.629264 39 H 13.424440 12.632400 11.593622 5.821898 3.485341 40 H 12.673339 11.239177 10.571520 4.848519 3.492457 41 H 10.207757 8.825239 8.126117 2.457640 5.653616 42 H 4.201814 2.486910 2.048606 4.798907 12.003056 43 H 3.982993 3.226749 2.077900 4.591165 11.859504 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519507 0.000000 14 C 4.318504 3.263394 1.545909 0.000000 15 C 4.168200 3.763409 2.559355 1.568608 0.000000 16 C 4.316696 3.943871 3.584418 2.569108 1.398084 17 C 4.808772 4.940540 4.730800 3.843481 2.403708 18 C 5.218547 5.711260 5.120461 4.373548 2.804955 19 C 5.039352 5.533997 4.427649 3.841503 2.395858 20 C 4.518436 4.643614 3.158845 2.585827 1.395289 21 C 5.670177 4.648335 2.503248 1.474388 2.423696 22 C 6.838039 5.534477 3.588293 2.569465 3.608404 23 C 8.841074 7.206444 5.661246 4.739432 5.837551 24 C 9.034319 7.626101 5.704484 4.793914 5.750903 25 C 10.395042 9.050562 7.021217 6.159801 7.021393 26 C 11.506866 10.022578 8.140647 7.297849 8.235597 27 C 12.770241 11.344165 9.374440 8.554806 9.427706 28 C 13.031841 11.782040 9.633484 8.835307 9.574968 29 C 12.066965 10.973446 8.713000 7.926762 8.558215 30 C 10.725121 9.603346 7.373425 6.554370 7.229249 31 C 14.404083 13.189660 11.004898 10.228920 10.927371 32 H 1.081415 3.128938 4.447397 5.275513 4.920192 33 H 3.145850 1.080363 2.851798 3.372053 4.157159 34 H 4.448929 3.697203 3.809600 2.792467 2.177750 35 H 6.026428 6.681166 6.197555 5.455218 3.887153 36 H 5.950039 5.257985 2.908321 2.192970 2.668118 37 H 9.670175 7.927722 6.575117 5.685798 6.798398 38 H 11.481787 9.858427 8.182927 7.346980 8.379189 39 H 13.640875 12.131878 10.256039 9.445383 10.363502 40 H 12.454812 11.512209 9.164677 8.418470 8.926211 41 H 10.014485 9.054456 6.734624 5.936257 6.485621 42 H 3.735500 3.333863 1.088347 2.173367 2.829431 43 H 4.103985 2.775296 1.093435 2.149251 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398566 0.000000 19 C 2.760486 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542805 4.680641 4.979681 4.247264 2.984885 22 C 4.480697 5.651765 6.069071 5.452022 4.276503 23 C 6.418339 7.604113 8.199079 7.749018 6.647799 24 C 6.525135 7.606436 7.969411 7.355027 6.287626 25 C 7.826625 8.817430 9.057613 8.385825 7.394655 26 C 8.953123 9.978912 10.311605 9.707400 8.709466 27 C 10.175119 11.137251 11.377331 10.731794 9.789234 28 C 10.408004 11.268909 11.337378 10.602521 9.738867 29 C 9.462486 10.260255 10.214634 9.411072 8.586983 30 C 8.138297 8.994557 9.018949 8.231325 7.339375 31 C 11.766445 12.578717 12.584679 11.832260 11.020273 32 H 4.972389 5.202309 5.463289 5.359568 5.074358 33 H 4.269223 5.409112 6.327391 6.200651 5.229129 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395075 36 H 3.946017 4.866294 4.853966 3.889855 2.678990 37 H 7.272234 8.461076 9.135005 8.757352 7.674919 38 H 9.002265 10.096486 10.568114 10.048967 9.010028 39 H 11.060669 12.046401 12.346478 11.742134 10.789414 40 H 9.875370 10.575270 10.388291 9.524086 8.788848 41 H 7.465915 8.255177 8.166540 7.307424 6.451644 42 H 4.056336 5.017358 5.109306 4.174530 2.919192 43 H 4.449188 5.687920 6.162751 5.478942 4.174433 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802724 2.431944 0.000000 24 C 3.535471 2.226008 1.396034 0.000000 25 C 4.808834 3.604085 2.549289 1.471220 0.000000 26 C 6.029876 4.733227 3.021036 2.508793 1.400763 27 C 7.225064 5.988116 4.404963 3.777583 2.421313 28 C 7.416214 6.330030 5.216785 4.267322 2.796335 29 C 6.467176 5.541776 4.964631 3.756594 2.421122 30 C 5.102331 4.157473 3.788187 2.477822 1.401175 31 C 8.795045 7.743678 6.621622 5.697202 4.226234 32 H 6.596300 7.815540 9.876258 10.024197 11.364640 33 H 4.660703 5.300002 6.660665 7.252901 8.699044 34 H 3.872493 4.589078 6.231392 6.568588 7.936539 35 H 6.003875 7.047182 9.119622 8.855212 9.877783 36 H 1.084980 2.090774 4.467310 3.874961 4.925998 37 H 4.849048 3.494580 1.081306 2.232294 2.938989 38 H 6.215650 4.850982 2.717235 2.745853 2.165299 39 H 8.163029 6.880082 5.062284 4.655100 3.405642 40 H 6.945737 6.181943 5.909906 4.625210 3.405663 41 H 4.464591 3.760678 4.057282 2.663959 2.146320 42 H 2.704341 3.912709 6.134021 5.938011 7.128962 43 H 2.782928 3.517351 5.265006 5.430155 6.742868 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450572 1.429900 2.453109 3.718277 32 H 12.508389 13.754799 13.966918 12.957962 11.630965 33 H 9.558093 10.908746 11.463049 10.764089 9.393856 34 H 8.949014 10.227596 10.601505 9.768828 8.423627 35 H 11.127248 12.144153 12.048410 10.909242 9.771311 36 H 6.254563 7.322581 7.308248 6.212413 4.915864 37 H 2.890858 4.223907 5.270431 5.303379 4.312589 38 H 1.085021 2.130234 3.386305 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873209 3.397792 2.148303 1.084273 42 H 8.332325 9.479966 9.588994 8.567808 7.283301 43 H 7.752681 9.001560 9.359734 8.547067 7.223003 31 32 33 34 35 31 C 0.000000 32 H 15.324753 0.000000 33 H 12.882007 4.161197 0.000000 34 H 11.987606 5.179311 3.795221 0.000000 35 H 13.250113 6.125729 7.317386 4.267364 0.000000 36 H 8.623895 6.781137 5.440294 4.512172 5.823057 37 H 6.602846 10.720910 7.276932 6.976247 10.038630 38 H 4.578917 12.514033 9.289925 8.868160 11.414819 39 H 2.669963 14.644902 11.630919 11.045420 13.114533 40 H 2.673773 13.294842 11.390202 10.282630 11.022847 41 H 4.598452 10.874427 8.956092 7.864994 8.906195 42 H 10.910568 4.576115 3.835806 4.516864 6.147815 43 H 10.733409 5.130623 2.774002 4.492687 7.246598 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612421 2.222036 0.000000 39 H 8.325708 4.670083 2.454650 0.000000 40 H 6.533271 6.328184 4.958126 4.301177 0.000000 41 H 4.100786 4.791593 4.297887 4.957766 2.483154 42 H 2.684041 7.111493 8.504028 10.413866 8.903900 43 H 3.328357 6.098914 7.712100 9.824588 9.077551 41 42 43 41 H 0.000000 42 H 6.540207 0.000000 43 H 6.705391 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179567 0.0584190 0.0553545 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3548595790 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.000076 -0.000045 0.000025 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 99. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 942 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2501 1723. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 6 cycles NFock= 6 Conv=0.20D-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 0.000000266 -0.000000010 -0.000000047 2 9 -0.000000583 -0.000000173 0.000000302 3 9 -0.000000444 0.000000161 -0.000000040 4 8 -0.000000024 0.000000079 -0.000000059 5 1 -0.000000023 -0.000000010 0.000000021 6 7 -0.000000591 0.000000364 -0.000000367 7 7 -0.000000431 0.000000296 -0.000000282 8 7 -0.000000507 0.000000299 -0.000000257 9 7 0.000000175 -0.000000061 0.000000081 10 7 0.000000861 -0.000000330 0.000000274 11 6 -0.000000589 0.000000352 -0.000000371 12 6 -0.000000086 0.000000321 -0.000000311 13 6 -0.000000259 0.000000255 -0.000000283 14 6 -0.000000173 0.000000083 -0.000000057 15 6 -0.000000377 0.000000059 -0.000000005 16 6 -0.000000425 -0.000000057 0.000000102 17 6 -0.000000588 -0.000000101 0.000000179 18 6 -0.000000709 -0.000000167 0.000000207 19 6 -0.000000684 -0.000000032 0.000000111 20 6 -0.000000591 -0.000000031 0.000000021 21 6 -0.000000054 -0.000000023 -0.000000025 22 6 0.000000176 0.000000016 -0.000000032 23 6 0.000000530 -0.000000066 0.000000079 24 6 0.000000322 -0.000000079 -0.000000029 25 6 0.000000525 -0.000000159 0.000000117 26 6 0.000000698 -0.000000157 0.000000091 27 6 0.000000838 -0.000000260 0.000000141 28 6 0.000000686 -0.000000238 0.000000192 29 6 0.000000458 -0.000000190 0.000000129 30 6 0.000000399 -0.000000166 0.000000123 31 6 0.000000760 -0.000000261 0.000000298 32 1 -0.000000766 0.000000390 -0.000000355 33 1 -0.000000137 0.000000297 -0.000000322 34 1 -0.000000285 -0.000000045 0.000000083 35 1 -0.000000819 -0.000000197 0.000000311 36 1 -0.000000157 0.000000060 -0.000000045 37 1 0.000000655 -0.000000076 0.000000031 38 1 0.000000812 -0.000000140 0.000000087 39 1 0.000000965 -0.000000236 0.000000179 40 1 0.000000378 -0.000000211 0.000000215 41 1 0.000000206 -0.000000135 0.000000121 42 1 -0.000000314 0.000000280 -0.000000270 43 1 -0.000000096 0.000000299 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000965 RMS 0.000000342 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 0.000000023 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 53 DE= 1.32D-11 DEPred=-1.41D-11 R=-9.34D-01 Trust test=-9.34D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00337 0.00452 0.00488 0.00896 Eigenvalues --- 0.01235 0.01512 0.01545 0.01712 0.01797 Eigenvalues --- 0.01835 0.01888 0.01956 0.02032 0.02070 Eigenvalues --- 0.02075 0.02083 0.02138 0.02143 0.02172 Eigenvalues --- 0.02179 0.02188 0.02210 0.02216 0.02242 Eigenvalues --- 0.02299 0.02322 0.02430 0.02489 0.02512 Eigenvalues --- 0.02553 0.03464 0.04269 0.04780 0.04888 Eigenvalues --- 0.05505 0.06167 0.06408 0.07247 0.07418 Eigenvalues --- 0.07897 0.08216 0.09455 0.12668 0.12891 Eigenvalues --- 0.15559 0.15615 0.15806 0.15960 0.15980 Eigenvalues --- 0.15994 0.16002 0.16007 0.16017 0.16109 Eigenvalues --- 0.16241 0.16549 0.19233 0.20968 0.22038 Eigenvalues --- 0.22555 0.22951 0.23320 0.23386 0.23661 Eigenvalues --- 0.23887 0.24439 0.24602 0.24757 0.24903 Eigenvalues --- 0.25057 0.25191 0.25279 0.25859 0.25985 Eigenvalues --- 0.27320 0.28582 0.32064 0.33597 0.34245 Eigenvalues --- 0.34445 0.34713 0.34953 0.35242 0.35327 Eigenvalues --- 0.35367 0.35390 0.35459 0.35549 0.35721 Eigenvalues --- 0.35862 0.35958 0.36448 0.36870 0.39505 Eigenvalues --- 0.40449 0.40737 0.40996 0.41891 0.42474 Eigenvalues --- 0.43508 0.43815 0.44695 0.45523 0.45726 Eigenvalues --- 0.46262 0.46661 0.46844 0.47227 0.49014 Eigenvalues --- 0.49366 0.51011 0.51788 0.52437 0.52723 Eigenvalues --- 0.53062 0.54148 0.54639 0.55948 0.56968 Eigenvalues --- 0.60305 0.66528 1.26799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.15099459D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.43427976D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 0.00000 0.00000 0.00000 0.00000 3.35076 R2 3.20138 0.00000 0.00000 0.00000 0.00000 3.20138 R3 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R4 2.57242 0.00000 0.00000 0.00000 0.00000 2.57242 R5 1.82558 -0.00000 0.00000 0.00000 0.00000 1.82558 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56728 -0.00000 0.00000 -0.00000 -0.00000 2.56728 R8 2.49008 0.00000 0.00000 -0.00000 -0.00000 2.49008 R9 2.55144 0.00000 0.00000 -0.00000 -0.00000 2.55144 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.54711 0.00000 0.00000 0.00000 0.00000 2.54711 R12 2.71905 -0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.52795 0.00000 0.00000 0.00000 0.00000 2.52795 R14 2.53803 -0.00000 0.00000 -0.00000 -0.00000 2.53803 R15 2.19537 -0.00000 0.00000 -0.00000 -0.00000 2.19537 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R18 2.92134 0.00000 0.00000 0.00000 0.00000 2.92134 R19 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R20 2.06629 -0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.96424 0.00000 0.00000 0.00000 0.00000 2.96424 R22 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R23 2.64200 0.00000 0.00000 -0.00000 -0.00000 2.64200 R24 2.63671 0.00000 0.00000 -0.00000 -0.00000 2.63671 R25 2.62124 0.00000 0.00000 0.00000 0.00000 2.62124 R26 2.04753 -0.00000 0.00000 -0.00000 -0.00000 2.04753 R27 2.64291 -0.00000 0.00000 -0.00000 -0.00000 2.64291 R28 2.59548 -0.00000 0.00000 0.00000 0.00000 2.59548 R29 2.05746 -0.00000 0.00000 -0.00000 -0.00000 2.05746 R30 2.57703 0.00000 0.00000 0.00000 0.00000 2.57703 R31 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R32 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R33 2.63812 -0.00000 0.00000 -0.00000 -0.00000 2.63812 R34 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R35 2.78020 0.00000 0.00000 -0.00000 -0.00000 2.78020 R36 2.64706 -0.00000 0.00000 -0.00000 -0.00000 2.64706 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.61782 0.00000 0.00000 0.00000 0.00000 2.61782 R39 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.64753 0.00000 0.00000 0.00000 0.00000 2.64753 R43 2.70212 0.00000 0.00000 0.00000 0.00000 2.70212 R44 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R45 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R46 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 A1 1.55421 -0.00000 0.00000 0.00000 0.00000 1.55421 A2 1.89750 -0.00000 0.00000 -0.00000 -0.00000 1.89750 A3 1.78653 0.00000 0.00000 0.00000 0.00000 1.78653 A4 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A5 1.91558 -0.00000 0.00000 -0.00000 -0.00000 1.91558 A6 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A7 2.25807 0.00000 0.00000 0.00000 0.00000 2.25807 A8 1.95948 -0.00000 0.00000 -0.00000 -0.00000 1.95948 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.15028 0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A12 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A13 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A14 2.14141 -0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87629 -0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91160 A18 1.91933 0.00000 0.00000 -0.00000 -0.00000 1.91933 A19 1.88158 -0.00000 0.00000 -0.00000 -0.00000 1.88158 A20 1.91439 0.00000 0.00000 0.00000 0.00000 1.91439 A21 1.83800 -0.00000 0.00000 -0.00000 -0.00000 1.83800 A22 1.94668 0.00000 0.00000 0.00000 0.00000 1.94668 A23 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A24 1.92891 0.00000 0.00000 -0.00000 -0.00000 1.92891 A25 1.95357 0.00000 0.00000 -0.00000 -0.00000 1.95357 A26 1.84219 -0.00000 0.00000 0.00000 0.00000 1.84219 A27 2.09232 0.00000 0.00000 -0.00000 -0.00000 2.09232 A28 2.11843 0.00000 0.00000 0.00000 0.00000 2.11843 A29 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A30 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A31 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A32 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 A33 2.06880 0.00000 0.00000 -0.00000 -0.00000 2.06880 A34 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A35 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A36 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 A37 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A38 2.15408 -0.00000 0.00000 -0.00000 -0.00000 2.15408 A39 2.13241 0.00000 0.00000 0.00000 0.00000 2.13241 A40 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 A41 2.11107 -0.00000 0.00000 -0.00000 -0.00000 2.11107 A42 2.10378 0.00000 0.00000 -0.00000 -0.00000 2.10378 A43 2.23121 0.00000 0.00000 -0.00000 -0.00000 2.23121 A44 2.04401 -0.00000 0.00000 0.00000 0.00000 2.04401 A45 2.00785 0.00000 0.00000 0.00000 0.00000 2.00785 A46 1.96540 -0.00000 0.00000 0.00000 0.00000 1.96540 A47 2.18980 -0.00000 0.00000 -0.00000 -0.00000 2.18980 A48 2.12684 0.00000 0.00000 -0.00000 -0.00000 2.12684 A49 1.94506 -0.00000 0.00000 -0.00000 -0.00000 1.94506 A50 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A51 2.23666 -0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 2.00056 0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A54 2.19042 -0.00000 0.00000 -0.00000 -0.00000 2.19042 A55 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A56 2.08055 -0.00000 0.00000 0.00000 0.00000 2.08055 A57 2.07811 0.00000 0.00000 0.00000 0.00000 2.07811 A58 2.10668 0.00000 0.00000 -0.00000 -0.00000 2.10668 A59 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A60 2.07094 -0.00000 0.00000 0.00000 0.00000 2.07094 A61 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09060 A62 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A63 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A64 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A65 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A66 2.09641 0.00000 0.00000 -0.00000 -0.00000 2.09641 A67 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A68 2.09077 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10627 0.00000 0.00000 -0.00000 -0.00000 2.10627 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10198 -0.00000 0.00000 0.00000 0.00000 2.10198 A73 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D2 3.08639 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D4 3.12943 0.00000 0.00000 -0.00001 -0.00001 3.12942 D5 -2.88582 -0.00000 0.00000 -0.00000 -0.00000 -2.88582 D6 -0.79290 0.00000 0.00000 -0.00000 -0.00000 -0.79290 D7 1.26886 0.00000 0.00000 0.00000 0.00000 1.26886 D8 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D9 3.13751 -0.00000 0.00000 -0.00000 -0.00000 3.13751 D10 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00589 D11 3.13453 -0.00000 0.00000 -0.00000 -0.00000 3.13453 D12 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00482 D13 -3.10350 0.00000 0.00000 0.00000 0.00000 -3.10350 D14 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13355 -0.00000 0.00000 -0.00000 -0.00000 -3.13355 D16 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D17 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D18 3.10104 -0.00000 0.00000 -0.00000 -0.00000 3.10104 D19 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D20 1.78462 0.00000 0.00000 0.00000 0.00000 1.78462 D21 -0.32919 0.00000 0.00000 0.00000 0.00000 -0.32919 D22 -2.40821 0.00000 0.00000 0.00000 0.00000 -2.40820 D23 -1.30472 0.00000 0.00000 0.00000 0.00000 -1.30471 D24 2.86466 -0.00000 0.00000 0.00000 0.00000 2.86467 D25 0.78565 -0.00000 0.00000 0.00000 0.00000 0.78565 D26 0.01000 0.00000 0.00000 0.00000 0.00000 0.01000 D27 -3.08264 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01228 0.00000 0.00000 -0.00000 -0.00000 -0.01228 D29 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D30 1.14398 -0.00000 0.00000 -0.00000 -0.00000 1.14398 D31 -0.96065 -0.00000 0.00000 -0.00000 -0.00000 -0.96065 D32 -3.00859 -0.00000 0.00000 -0.00000 -0.00000 -3.00860 D33 -3.05028 0.00000 0.00000 -0.00000 -0.00000 -3.05028 D34 1.12827 -0.00000 0.00000 -0.00000 -0.00000 1.12827 D35 -0.91967 -0.00000 0.00000 -0.00000 -0.00000 -0.91968 D36 -0.96376 0.00000 0.00000 -0.00000 -0.00000 -0.96376 D37 -3.06839 -0.00000 0.00000 -0.00000 -0.00000 -3.06839 D38 1.16685 -0.00000 0.00000 -0.00000 -0.00000 1.16685 D39 -0.05642 0.00000 0.00000 -0.00000 -0.00000 -0.05642 D40 -3.13172 0.00000 0.00000 -0.00000 -0.00000 -3.13172 D41 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 D42 -1.09328 -0.00000 0.00000 -0.00000 -0.00000 -1.09328 D43 -2.18576 0.00000 0.00000 -0.00000 -0.00000 -2.18576 D44 1.02213 0.00000 0.00000 -0.00000 -0.00000 1.02213 D45 0.09827 0.00000 0.00000 0.00000 0.00000 0.09828 D46 -3.02620 -0.00000 0.00000 0.00000 0.00000 -3.02620 D47 -1.96281 0.00000 0.00000 0.00000 0.00000 -1.96280 D48 1.19590 0.00000 0.00000 0.00000 0.00000 1.19591 D49 2.22107 0.00000 0.00000 0.00000 0.00000 2.22108 D50 -0.90340 0.00000 0.00000 0.00000 0.00000 -0.90340 D51 -3.10213 0.00000 0.00000 0.00000 0.00000 -3.10213 D52 -0.03734 -0.00000 0.00000 0.00000 0.00000 -0.03734 D53 -0.02502 0.00000 0.00000 0.00000 0.00000 -0.02502 D54 3.03977 -0.00000 0.00000 0.00000 0.00000 3.03977 D55 0.06413 0.00000 0.00000 -0.00000 -0.00000 0.06413 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01197 0.00000 0.00000 -0.00000 -0.00000 -3.01197 D58 0.08241 -0.00000 0.00000 -0.00000 -0.00000 0.08240 D59 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D60 -0.06776 0.00000 0.00000 0.00000 0.00000 -0.06776 D61 0.07526 0.00000 0.00000 0.00000 0.00000 0.07526 D62 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D63 -3.10994 -0.00000 0.00000 -0.00000 -0.00000 -3.10994 D64 0.10789 -0.00000 0.00000 -0.00000 -0.00000 0.10789 D65 0.10167 -0.00000 0.00000 -0.00000 -0.00000 0.10167 D66 -2.96368 -0.00000 0.00000 -0.00000 -0.00000 -2.96368 D67 -0.04347 0.00000 0.00000 0.00000 0.00000 -0.04347 D68 3.01821 0.00000 0.00000 0.00000 0.00000 3.01821 D69 3.04514 -0.00000 0.00000 -0.00000 -0.00000 3.04514 D70 -0.04804 0.00000 0.00000 0.00000 0.00000 -0.04804 D71 0.08354 0.00000 0.00000 -0.00000 -0.00000 0.08354 D72 -3.11354 0.00000 0.00000 -0.00000 -0.00000 -3.11354 D73 -3.07487 0.00000 0.00000 0.00000 0.00000 -3.07487 D74 0.01124 0.00000 0.00000 -0.00000 -0.00000 0.01124 D75 0.00900 -0.00000 0.00000 -0.00000 -0.00000 0.00900 D76 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D77 -3.12208 -0.00000 0.00000 0.00001 0.00001 -3.12208 D78 0.00726 0.00000 0.00000 0.00000 0.00000 0.00727 D79 -3.06003 0.00000 0.00000 0.00006 0.00006 -3.05997 D80 0.08093 0.00000 0.00000 0.00006 0.00006 0.08099 D81 0.09440 0.00000 0.00000 0.00006 0.00006 0.09446 D82 -3.04782 0.00000 0.00000 0.00006 0.00006 -3.04776 D83 -3.13859 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01062 0.00000 0.00000 0.00001 0.00001 0.01062 D85 0.00363 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13034 0.00000 0.00000 0.00001 0.00001 -3.13034 D87 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D89 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D90 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D91 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D92 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D93 3.13277 0.00000 0.00000 -0.00001 -0.00001 3.13277 D94 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D95 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D96 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D97 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13763 D98 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D99 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D100 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D101 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D102 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D103 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D104 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D105 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D106 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.261194D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190757 5.343901 7.724499 2 9 0 -0.329445 7.413405 1.480336 3 9 0 2.979698 10.161963 4.814413 4 8 0 2.742705 5.924901 5.047977 5 1 0 1.793271 5.749215 5.016850 6 7 0 5.123514 6.102786 1.592574 7 7 0 4.904823 8.157559 2.514440 8 7 0 4.748802 7.196856 3.450205 9 7 0 1.894987 7.712880 8.752999 10 7 0 -0.120239 9.175075 15.933938 11 6 0 5.127310 7.450655 1.422642 12 6 0 4.877232 5.981664 2.881369 13 6 0 4.435287 7.538669 4.812259 14 6 0 2.942113 7.316138 5.145048 15 6 0 2.031346 8.100125 4.136882 16 6 0 1.214605 7.398309 3.245238 17 6 0 0.449511 8.102259 2.327018 18 6 0 0.413399 9.500353 2.323216 19 6 0 1.258632 10.157750 3.183345 20 6 0 2.072204 9.492243 4.052195 21 6 0 2.592119 7.835283 6.479893 22 6 0 2.219595 7.112606 7.602422 23 6 0 1.741284 5.491677 9.351182 24 6 0 1.635962 6.830639 9.731971 25 6 0 1.261840 7.311126 11.071244 26 6 0 1.077513 6.430504 12.144867 27 6 0 0.721778 6.905798 13.396496 28 6 0 0.545358 8.281333 13.594107 29 6 0 0.730405 9.170809 12.527604 30 6 0 1.085656 8.685404 11.280069 31 6 0 0.178228 8.775240 14.884800 32 1 0 5.305173 7.926669 0.468057 33 1 0 4.782732 5.062418 3.441049 34 1 0 1.208764 6.315871 3.197526 35 1 0 -0.322768 10.007347 1.701597 36 1 0 2.609462 8.912071 6.611833 37 1 0 1.565885 4.610387 9.952667 38 1 0 1.217482 5.362498 12.014324 39 1 0 0.581499 6.219778 14.224733 40 1 0 0.593841 10.235463 12.683873 41 1 0 1.231338 9.364595 10.447527 42 1 0 4.695956 8.585610 4.955314 43 1 0 5.025389 6.916167 5.490396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044419 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793918 4.937795 4.250108 0.000000 5 H 2.766522 4.447739 4.573941 0.966053 0.000000 6 N 6.839407 5.609375 5.608308 4.199965 4.789697 7 N 6.513643 5.387086 3.607439 4.009778 4.663038 8 N 5.314756 5.451226 3.712500 2.862721 3.644887 9 N 2.599491 7.611138 4.763094 4.200319 4.221983 10 N 9.349518 14.562070 11.585655 11.715982 11.600899 11 C 7.264652 5.457187 4.844331 4.599709 5.189320 12 C 5.574926 5.578733 4.981184 3.041975 3.758340 13 C 4.282063 5.815503 3.000069 2.350456 3.197538 14 C 3.332841 4.913519 2.865215 1.408803 1.947182 15 C 4.526940 3.619690 2.368459 2.463276 2.521468 16 C 5.023669 2.345037 3.635333 2.784940 2.488569 17 C 6.306606 1.340956 4.102605 4.171720 3.818076 18 C 7.043363 2.370151 3.637263 5.062988 4.819828 19 C 6.683119 3.599119 2.371174 4.857606 4.804451 20 C 5.541535 4.087046 1.361266 3.763918 3.875386 21 C 2.813738 5.805953 2.887470 2.392200 2.670268 22 C 1.773148 6.638375 4.201111 2.865219 2.953942 23 C 1.694096 8.362486 6.627783 4.439380 4.342288 24 C 2.558931 8.502466 6.089805 4.897452 4.840102 25 C 3.991686 9.722560 7.087048 6.355653 6.275163 26 C 4.686114 10.801752 8.442609 7.307143 7.196186 27 C 6.063742 11.973204 9.452670 8.645466 8.526679 28 C 6.766693 12.176290 9.303000 9.133315 9.029854 29 C 6.312501 11.236276 8.095370 8.398219 8.321563 30 C 5.002896 9.982748 6.897269 7.014639 6.953405 31 C 8.191108 13.483026 10.544379 10.557654 10.447087 32 H 8.308203 5.747788 5.412503 5.616848 6.145427 33 H 5.014530 5.958682 5.580539 2.736385 3.448436 34 H 4.733130 2.553314 4.532434 2.435159 1.993159 35 H 8.021278 2.603371 4.540904 6.104241 5.796569 36 H 3.761008 6.100446 2.220365 3.374401 3.635078 37 H 2.427600 9.123025 7.695487 5.212373 5.070595 38 H 4.398887 10.842699 8.830571 7.153502 7.031766 39 H 6.753510 12.832545 10.480758 9.432423 9.299190 40 H 7.146531 11.590329 8.223510 9.028038 8.963721 41 H 4.949884 9.308798 5.951851 6.578060 6.548206 42 H 4.945006 6.221270 2.334585 3.301992 4.058879 43 H 3.936798 6.708359 3.895767 2.527645 3.468805 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017947 6.940927 6.044019 0.000000 10 N 15.575964 14.365567 13.544907 7.600332 0.000000 11 C 1.358544 1.319559 2.078147 8.015660 15.527012 12 C 1.317695 2.206788 1.347872 6.809326 14.336741 13 C 3.591906 2.425584 1.438860 4.691791 12.129402 14 C 4.341751 3.388261 2.480089 3.777723 11.368105 15 C 4.474861 3.300377 2.944824 4.634338 12.039741 16 C 4.437258 3.837738 3.545863 5.558534 12.881840 17 C 5.136498 4.459595 4.534888 6.598049 13.661034 18 C 5.853417 4.691753 5.037055 6.836101 13.625063 19 C 5.823281 4.212233 4.584691 6.115830 12.862525 20 C 5.181568 3.488524 3.577061 5.029422 12.086489 21 C 5.770216 4.601877 3.773311 2.380753 9.926273 22 C 6.750612 5.847216 4.862601 1.337732 8.896222 23 C 8.485808 7.990991 6.839176 2.305470 7.769515 24 C 8.884963 8.033611 7.020289 1.343067 6.858938 25 C 10.306202 9.338451 8.381658 2.436502 5.387972 26 C 11.306123 10.506005 9.469044 3.717193 4.829528 27 C 12.623498 11.725353 10.734540 4.856940 3.506740 28 C 13.028522 11.907110 11.033757 5.057763 2.591641 29 C 12.177317 10.895682 10.121422 4.210635 3.510944 30 C 10.808412 9.576058 8.771612 2.826111 4.832438 31 C 14.431948 13.256999 12.414967 6.455606 1.161741 32 H 2.150369 2.097922 3.120158 8.961882 16.437369 33 H 2.148339 3.233172 2.134727 6.601578 14.036572 34 H 4.236336 4.185602 3.656753 5.769386 13.120880 35 H 6.702199 5.604474 6.056179 7.739851 14.258094 36 H 6.277380 4.756742 4.185048 2.555998 9.717103 37 H 9.207342 8.891465 7.687834 3.342600 7.710706 38 H 11.154281 10.566770 9.443475 4.076709 5.629265 39 H 13.424419 12.632382 11.593599 5.821896 3.485341 40 H 12.673353 11.239200 10.571540 4.848523 3.492457 41 H 10.207773 8.825265 8.126141 2.457645 5.653617 42 H 4.201815 2.486910 2.048606 4.798905 12.003057 43 H 3.982994 3.226748 2.077900 4.591159 11.859499 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519507 0.000000 14 C 4.318504 3.263394 1.545909 0.000000 15 C 4.168202 3.763410 2.559355 1.568609 0.000000 16 C 4.316695 3.943871 3.584417 2.569108 1.398084 17 C 4.808772 4.940540 4.730800 3.843481 2.403709 18 C 5.218549 5.711261 5.120461 4.373549 2.804955 19 C 5.039356 5.533999 4.427649 3.841503 2.395858 20 C 4.518440 4.643616 3.158846 2.585827 1.395289 21 C 5.670178 4.648334 2.503248 1.474388 2.423698 22 C 6.838038 5.534474 3.588291 2.569465 3.608407 23 C 8.841069 7.206437 5.661241 4.739432 5.837556 24 C 9.034316 7.626095 5.704479 4.793913 5.750908 25 C 10.395039 9.050556 7.021213 6.159801 7.021398 26 C 11.506853 10.022560 8.140627 7.297846 8.235609 27 C 12.770230 11.344149 9.374423 8.554804 9.427717 28 C 13.031841 11.782035 9.633481 8.835307 9.574973 29 C 12.066975 10.973452 8.713012 7.926765 8.558214 30 C 10.725131 9.603354 7.373438 6.554373 7.229246 31 C 14.404084 13.189656 11.004896 10.228920 10.927377 32 H 1.081415 3.128938 4.447397 5.275513 4.920194 33 H 3.145850 1.080363 2.851798 3.372052 4.157159 34 H 4.448927 3.697202 3.809599 2.792467 2.177750 35 H 6.026428 6.681166 6.197554 5.455219 3.887153 36 H 5.950041 5.257986 2.908321 2.192970 2.668118 37 H 9.670171 7.927715 6.575112 5.685798 6.798403 38 H 11.481763 9.858397 8.182892 7.346973 8.379205 39 H 13.640857 12.131855 10.256013 9.445379 10.363517 40 H 12.454831 11.512224 9.164699 8.418476 8.926205 41 H 10.014505 9.054474 6.734652 5.936263 6.485610 42 H 3.735501 3.333863 1.088347 2.173367 2.829430 43 H 4.103985 2.775296 1.093435 2.149251 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398565 0.000000 19 C 2.760486 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542807 4.680643 4.979683 4.247266 2.984886 22 C 4.480701 5.651770 6.069077 5.452026 4.276506 23 C 6.418348 7.604124 8.199089 7.749025 6.647803 24 C 6.525143 7.606446 7.969422 7.355035 6.287630 25 C 7.826634 8.817441 9.057625 8.385835 7.394660 26 C 8.953146 9.978943 10.311636 9.707421 8.709477 27 C 10.175140 11.137280 11.377361 10.731815 9.789244 28 C 10.408012 11.268921 11.337390 10.602531 9.738873 29 C 9.462479 10.260247 10.214628 9.411070 8.586984 30 C 8.138288 8.994546 9.018940 8.231321 7.339374 31 C 11.766452 12.578728 12.584693 11.832271 11.020279 32 H 4.972389 5.202309 5.463291 5.359571 5.074363 33 H 4.269223 5.409113 6.327392 6.200653 5.229131 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395076 36 H 3.946018 4.866295 4.853968 3.889856 2.678990 37 H 7.272243 8.461087 9.135016 8.757360 7.674923 38 H 9.002300 10.096533 10.568158 10.048996 9.010041 39 H 11.060698 12.046443 12.346519 11.742162 10.789427 40 H 9.875354 10.575247 10.388270 9.524075 8.788845 41 H 7.465891 8.255146 8.166511 7.307406 6.451637 42 H 4.056335 5.017357 5.109305 4.174529 2.919192 43 H 4.449188 5.687920 6.162751 5.478941 4.174433 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802723 2.431944 0.000000 24 C 3.535471 2.226007 1.396034 0.000000 25 C 4.808834 3.604085 2.549288 1.471220 0.000000 26 C 6.029872 4.733225 3.021036 2.508793 1.400763 27 C 7.225062 5.988115 4.404963 3.777583 2.421313 28 C 7.416214 6.330030 5.216783 4.267321 2.796335 29 C 6.467180 5.541778 4.964629 3.756594 2.421122 30 C 5.102335 4.157475 3.788185 2.477821 1.401175 31 C 8.795047 7.743678 6.621620 5.697202 4.226234 32 H 6.596301 7.815539 9.876254 10.024195 11.364639 33 H 4.660701 5.299997 6.660656 7.252893 8.699036 34 H 3.872495 4.589082 6.231400 6.568595 7.936547 35 H 6.003878 7.047189 9.119635 8.855225 9.877798 36 H 1.084980 2.090774 4.467310 3.874961 4.925998 37 H 4.849048 3.494580 1.081306 2.232294 2.938987 38 H 6.215643 4.850978 2.717237 2.745852 2.165299 39 H 8.163026 6.880080 5.062285 4.655100 3.405642 40 H 6.945743 6.181945 5.909903 4.625210 3.405663 41 H 4.464599 3.760682 4.057279 2.663959 2.146320 42 H 2.704341 3.912708 6.134016 5.938007 7.128959 43 H 2.782926 3.517346 5.264996 5.430145 6.742859 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450573 1.429901 2.453109 3.718277 32 H 12.508377 13.754789 13.966919 12.957973 11.630976 33 H 9.558072 10.908727 11.463042 10.764093 9.393861 34 H 8.949037 10.227617 10.601511 9.768820 8.423618 35 H 11.127286 12.144191 12.048427 10.909235 9.771301 36 H 6.254559 7.322578 7.308250 6.212419 4.915871 37 H 2.890860 4.223906 5.270427 5.303373 4.312584 38 H 1.085021 2.130235 3.386305 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873210 3.397792 2.148303 1.084273 42 H 8.332303 9.479948 9.588993 8.567825 7.283319 43 H 7.752649 9.001533 9.359727 8.547081 7.223019 31 32 33 34 35 31 C 0.000000 32 H 15.324755 0.000000 33 H 12.882000 4.161197 0.000000 34 H 11.987613 5.179308 3.795220 0.000000 35 H 13.250130 6.125729 7.317387 4.267364 0.000000 36 H 8.623897 6.781140 5.440294 4.512172 5.823059 37 H 6.602842 10.720906 7.276923 6.976255 10.038643 38 H 4.578918 12.514011 9.289892 8.868197 11.414874 39 H 2.669963 14.644886 11.630893 11.045450 13.114584 40 H 2.673773 13.294862 11.390215 10.282612 11.022822 41 H 4.598453 10.874447 8.956107 7.864970 8.906160 42 H 10.910568 4.576115 3.835806 4.516862 6.147813 43 H 10.733403 5.130623 2.774003 4.492686 7.246598 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612412 2.222044 0.000000 39 H 8.325702 4.670085 2.454651 0.000000 40 H 6.533282 6.328177 4.958126 4.301177 0.000000 41 H 4.100800 4.791587 4.297887 4.957766 2.483154 42 H 2.684043 7.111489 8.503990 10.413838 8.903931 43 H 3.328356 6.098906 7.712047 9.824548 9.077579 41 42 43 41 H 0.000000 42 H 6.540244 0.000000 43 H 6.705428 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179568 0.0584191 0.0553544 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3546008812 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= -0.000051 0.000030 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2257 197. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3190 995. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000350 -0.000000028 -0.000000017 2 9 -0.000000592 -0.000000198 0.000000276 3 9 -0.000000509 0.000000085 -0.000000060 4 8 -0.000000120 0.000000022 -0.000000103 5 1 0.000000033 -0.000000009 0.000000028 6 7 -0.000000365 0.000000338 -0.000000304 7 7 -0.000000676 0.000000356 -0.000000346 8 7 -0.000000243 0.000000289 -0.000000292 9 7 0.000000197 -0.000000065 0.000000000 10 7 0.000000858 -0.000000324 0.000000288 11 6 -0.000000587 0.000000377 -0.000000314 12 6 -0.000000437 0.000000285 -0.000000374 13 6 -0.000000208 0.000000248 -0.000000241 14 6 -0.000000124 0.000000131 -0.000000127 15 6 -0.000000350 -0.000000001 0.000000078 16 6 -0.000000393 -0.000000059 0.000000095 17 6 -0.000000577 -0.000000182 0.000000183 18 6 -0.000000722 -0.000000097 0.000000222 19 6 -0.000000642 -0.000000008 0.000000167 20 6 -0.000000503 0.000000033 -0.000000003 21 6 -0.000000101 0.000000084 -0.000000062 22 6 0.000000082 0.000000024 0.000000021 23 6 0.000000461 -0.000000039 0.000000008 24 6 0.000000448 -0.000000104 0.000000090 25 6 0.000000480 -0.000000142 0.000000090 26 6 0.000000717 -0.000000166 0.000000088 27 6 0.000000784 -0.000000248 0.000000155 28 6 0.000000688 -0.000000238 0.000000180 29 6 0.000000500 -0.000000179 0.000000160 30 6 0.000000379 -0.000000162 0.000000142 31 6 0.000000782 -0.000000285 0.000000234 32 1 -0.000000760 0.000000385 -0.000000342 33 1 -0.000000140 0.000000316 -0.000000325 34 1 -0.000000291 -0.000000064 0.000000106 35 1 -0.000000845 -0.000000190 0.000000305 36 1 -0.000000162 0.000000047 -0.000000035 37 1 0.000000640 -0.000000083 0.000000022 38 1 0.000000786 -0.000000140 0.000000090 39 1 0.000000959 -0.000000238 0.000000160 40 1 0.000000392 -0.000000223 0.000000208 41 1 0.000000229 -0.000000131 0.000000139 42 1 -0.000000319 0.000000271 -0.000000272 43 1 -0.000000101 0.000000309 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000959 RMS 0.000000341 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 0.000000019 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 54 DE= -4.59D-11 DEPred=-7.26D-12 R= 6.33D+00 Trust test= 6.33D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00078 0.00340 0.00462 0.00489 0.00899 Eigenvalues --- 0.01237 0.01511 0.01545 0.01710 0.01797 Eigenvalues --- 0.01838 0.01882 0.01963 0.02033 0.02068 Eigenvalues --- 0.02075 0.02076 0.02138 0.02143 0.02170 Eigenvalues --- 0.02179 0.02187 0.02210 0.02216 0.02234 Eigenvalues --- 0.02299 0.02321 0.02432 0.02489 0.02512 Eigenvalues --- 0.02553 0.03452 0.04284 0.04788 0.04889 Eigenvalues --- 0.05505 0.06167 0.06412 0.07270 0.07432 Eigenvalues --- 0.07897 0.08218 0.09458 0.12683 0.12912 Eigenvalues --- 0.15564 0.15622 0.15810 0.15961 0.15980 Eigenvalues --- 0.15994 0.16002 0.16007 0.16018 0.16109 Eigenvalues --- 0.16241 0.16555 0.19241 0.20961 0.22038 Eigenvalues --- 0.22561 0.22953 0.23323 0.23392 0.23665 Eigenvalues --- 0.23882 0.24442 0.24605 0.24752 0.24905 Eigenvalues --- 0.25058 0.25198 0.25276 0.25859 0.25981 Eigenvalues --- 0.27324 0.28593 0.32061 0.33594 0.34252 Eigenvalues --- 0.34448 0.34712 0.34953 0.35242 0.35329 Eigenvalues --- 0.35368 0.35390 0.35460 0.35549 0.35721 Eigenvalues --- 0.35863 0.35958 0.36461 0.36878 0.39496 Eigenvalues --- 0.40433 0.40779 0.41004 0.41885 0.42474 Eigenvalues --- 0.43511 0.43836 0.44695 0.45527 0.45726 Eigenvalues --- 0.46267 0.46664 0.46846 0.47235 0.49017 Eigenvalues --- 0.49362 0.50994 0.51776 0.52437 0.52693 Eigenvalues --- 0.53110 0.54162 0.54672 0.55954 0.56961 Eigenvalues --- 0.60306 0.66572 1.26802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-8.16469056D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.79272983D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 0.00000 0.00000 -0.00000 -0.00000 3.35076 R2 3.20138 -0.00000 0.00000 -0.00000 -0.00000 3.20138 R3 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R4 2.57242 -0.00000 0.00000 -0.00000 -0.00000 2.57242 R5 1.82558 -0.00000 0.00000 -0.00000 -0.00000 1.82558 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49008 -0.00000 0.00000 -0.00000 -0.00000 2.49008 R9 2.55144 0.00000 0.00000 0.00000 0.00000 2.55144 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.54711 0.00000 0.00000 -0.00000 -0.00000 2.54711 R12 2.71905 -0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.52795 -0.00000 0.00000 -0.00000 -0.00000 2.52795 R14 2.53803 -0.00000 0.00000 0.00000 0.00000 2.53803 R15 2.19537 0.00000 0.00000 0.00000 0.00000 2.19537 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R18 2.92134 -0.00000 0.00000 -0.00000 -0.00000 2.92134 R19 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.96424 -0.00000 0.00000 -0.00000 -0.00000 2.96424 R22 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R23 2.64200 0.00000 0.00000 0.00000 0.00000 2.64200 R24 2.63671 -0.00000 0.00000 0.00000 0.00000 2.63671 R25 2.62124 -0.00000 0.00000 -0.00000 -0.00000 2.62124 R26 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R27 2.64291 0.00000 0.00000 0.00000 0.00000 2.64291 R28 2.59548 0.00000 0.00000 0.00000 0.00000 2.59548 R29 2.05746 0.00000 0.00000 0.00000 0.00000 2.05746 R30 2.57703 -0.00000 0.00000 -0.00000 -0.00000 2.57703 R31 2.61924 -0.00000 0.00000 0.00000 0.00000 2.61924 R32 2.05032 -0.00000 0.00000 0.00000 0.00000 2.05032 R33 2.63812 -0.00000 0.00000 0.00000 0.00000 2.63812 R34 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R35 2.78020 -0.00000 0.00000 0.00000 0.00000 2.78020 R36 2.64706 -0.00000 0.00000 0.00000 0.00000 2.64706 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.61782 -0.00000 0.00000 -0.00000 -0.00000 2.61782 R39 2.05039 -0.00000 0.00000 -0.00000 -0.00000 2.05039 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.64753 0.00000 0.00000 -0.00000 -0.00000 2.64753 R43 2.70212 0.00000 0.00000 0.00000 0.00000 2.70212 R44 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R45 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 A1 1.55421 -0.00000 0.00000 -0.00000 -0.00000 1.55421 A2 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A3 1.78653 0.00000 0.00000 -0.00000 -0.00000 1.78653 A4 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A5 1.91558 0.00000 0.00000 0.00000 0.00000 1.91558 A6 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A7 2.25807 0.00000 0.00000 -0.00000 -0.00000 2.25807 A8 1.95948 -0.00000 0.00000 0.00000 0.00000 1.95948 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.15028 -0.00000 0.00000 -0.00000 -0.00000 2.15028 A11 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A12 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A13 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87629 0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.91160 0.00000 0.00000 0.00000 0.00000 1.91161 A18 1.91933 0.00000 0.00000 0.00000 0.00000 1.91933 A19 1.88158 0.00000 0.00000 0.00000 0.00000 1.88158 A20 1.91439 -0.00000 0.00000 -0.00000 -0.00000 1.91439 A21 1.83800 0.00000 0.00000 0.00000 0.00000 1.83800 A22 1.94668 -0.00000 0.00000 -0.00000 -0.00000 1.94668 A23 1.95681 0.00000 0.00000 0.00000 0.00000 1.95681 A24 1.92891 0.00000 0.00000 0.00000 0.00000 1.92891 A25 1.95357 0.00000 0.00000 0.00000 0.00000 1.95357 A26 1.84219 -0.00000 0.00000 -0.00000 -0.00000 1.84219 A27 2.09232 -0.00000 0.00000 0.00000 0.00000 2.09232 A28 2.11843 0.00000 0.00000 -0.00000 -0.00000 2.11843 A29 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A30 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A31 2.13261 -0.00000 0.00000 0.00000 0.00000 2.13261 A32 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 A33 2.06880 0.00000 0.00000 -0.00000 -0.00000 2.06880 A34 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A35 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A36 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 A37 2.07661 -0.00000 0.00000 -0.00000 -0.00000 2.07661 A38 2.15408 -0.00000 0.00000 0.00000 0.00000 2.15408 A39 2.13241 -0.00000 0.00000 -0.00000 -0.00000 2.13241 A40 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06735 A41 2.11107 0.00000 0.00000 0.00000 0.00000 2.11107 A42 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A43 2.23121 -0.00000 0.00000 0.00000 0.00000 2.23121 A44 2.04401 0.00000 0.00000 -0.00000 -0.00000 2.04401 A45 2.00785 0.00000 0.00000 -0.00000 -0.00000 2.00785 A46 1.96540 0.00000 0.00000 -0.00000 -0.00000 1.96540 A47 2.18980 -0.00000 0.00000 0.00000 0.00000 2.18980 A48 2.12684 0.00000 0.00000 0.00000 0.00000 2.12684 A49 1.94506 0.00000 0.00000 0.00000 0.00000 1.94506 A50 2.10141 -0.00000 0.00000 -0.00000 -0.00000 2.10141 A51 2.23666 -0.00000 0.00000 0.00000 0.00000 2.23666 A52 2.00057 -0.00000 0.00000 -0.00000 -0.00000 2.00056 A53 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A54 2.19042 0.00000 0.00000 0.00000 0.00000 2.19042 A55 2.12452 -0.00000 0.00000 0.00000 0.00000 2.12452 A56 2.08055 0.00000 0.00000 -0.00000 -0.00000 2.08055 A57 2.07811 0.00000 0.00000 -0.00000 -0.00000 2.07811 A58 2.10668 0.00000 0.00000 0.00000 0.00000 2.10668 A59 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A60 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 A61 2.09060 -0.00000 0.00000 0.00000 0.00000 2.09060 A62 2.10153 0.00000 0.00000 -0.00000 -0.00000 2.10153 A63 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A64 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A65 2.09307 -0.00000 0.00000 0.00000 0.00000 2.09307 A66 2.09641 -0.00000 0.00000 0.00000 0.00000 2.09641 A67 2.09100 -0.00000 0.00000 0.00000 0.00000 2.09100 A68 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10627 0.00000 0.00000 0.00000 0.00000 2.10627 A71 2.07493 0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10198 -0.00000 0.00000 -0.00000 -0.00000 2.10198 A73 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A74 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D1 -0.00416 0.00000 0.00000 0.00000 0.00000 -0.00416 D2 3.08638 0.00000 0.00000 0.00000 0.00000 3.08639 D3 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D4 3.12942 -0.00000 0.00000 0.00001 0.00001 3.12943 D5 -2.88582 -0.00000 0.00000 0.00000 0.00000 -2.88582 D6 -0.79290 0.00000 0.00000 0.00000 0.00000 -0.79290 D7 1.26886 -0.00000 0.00000 0.00000 0.00000 1.26886 D8 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D9 3.13751 0.00000 0.00000 0.00000 0.00000 3.13751 D10 -0.00589 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D11 3.13453 0.00000 0.00000 0.00000 0.00000 3.13453 D12 -0.00482 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D13 -3.10350 -0.00000 0.00000 -0.00000 -0.00000 -3.10350 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00115 D15 -3.13355 0.00000 0.00000 0.00000 0.00000 -3.13355 D16 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D17 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D18 3.10104 0.00000 0.00000 0.00000 0.00000 3.10104 D19 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D20 1.78462 -0.00000 0.00000 -0.00000 -0.00000 1.78462 D21 -0.32919 -0.00000 0.00000 -0.00000 -0.00000 -0.32919 D22 -2.40820 -0.00000 0.00000 -0.00000 -0.00000 -2.40820 D23 -1.30471 -0.00000 0.00000 -0.00000 -0.00000 -1.30471 D24 2.86467 0.00000 0.00000 -0.00000 -0.00000 2.86466 D25 0.78565 0.00000 0.00000 -0.00000 -0.00000 0.78565 D26 0.01000 -0.00000 0.00000 -0.00000 -0.00000 0.01000 D27 -3.08264 -0.00000 0.00000 -0.00000 -0.00000 -3.08264 D28 -0.01228 -0.00000 0.00000 0.00000 0.00000 -0.01228 D29 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D30 1.14398 0.00000 0.00000 0.00000 0.00000 1.14398 D31 -0.96065 0.00000 0.00000 0.00000 0.00000 -0.96065 D32 -3.00860 0.00000 0.00000 0.00000 0.00000 -3.00859 D33 -3.05028 -0.00000 0.00000 0.00000 0.00000 -3.05028 D34 1.12827 -0.00000 0.00000 0.00000 0.00000 1.12827 D35 -0.91968 0.00000 0.00000 0.00000 0.00000 -0.91967 D36 -0.96376 -0.00000 0.00000 0.00000 0.00000 -0.96376 D37 -3.06839 -0.00000 0.00000 0.00000 0.00000 -3.06839 D38 1.16685 0.00000 0.00000 0.00000 0.00000 1.16685 D39 -0.05642 -0.00000 0.00000 0.00000 0.00000 -0.05642 D40 -3.13172 -0.00000 0.00000 0.00000 0.00000 -3.13172 D41 1.98202 0.00000 0.00000 0.00000 0.00000 1.98202 D42 -1.09328 0.00000 0.00000 0.00000 0.00000 -1.09328 D43 -2.18576 0.00000 0.00000 0.00000 0.00000 -2.18576 D44 1.02213 -0.00000 0.00000 0.00000 0.00000 1.02213 D45 0.09828 -0.00000 0.00000 -0.00000 -0.00000 0.09827 D46 -3.02620 -0.00000 0.00000 -0.00000 -0.00000 -3.02620 D47 -1.96280 -0.00000 0.00000 -0.00000 -0.00000 -1.96281 D48 1.19591 -0.00000 0.00000 -0.00000 -0.00000 1.19590 D49 2.22108 -0.00000 0.00000 -0.00000 -0.00000 2.22107 D50 -0.90340 -0.00000 0.00000 -0.00000 -0.00000 -0.90340 D51 -3.10213 -0.00000 0.00000 -0.00000 -0.00000 -3.10213 D52 -0.03734 -0.00000 0.00000 -0.00000 -0.00000 -0.03734 D53 -0.02502 -0.00000 0.00000 -0.00000 -0.00000 -0.02502 D54 3.03977 0.00000 0.00000 -0.00000 -0.00000 3.03977 D55 0.06413 -0.00000 0.00000 0.00000 0.00000 0.06413 D56 -3.12468 0.00000 0.00000 0.00000 0.00000 -3.12468 D57 -3.01197 -0.00000 0.00000 0.00000 0.00000 -3.01197 D58 0.08240 0.00000 0.00000 0.00000 0.00000 0.08241 D59 -3.14018 0.00000 0.00000 -0.00000 -0.00000 -3.14018 D60 -0.06776 -0.00000 0.00000 -0.00000 -0.00000 -0.06776 D61 0.07526 -0.00000 0.00000 -0.00000 -0.00000 0.07526 D62 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D63 -3.10994 0.00000 0.00000 0.00000 0.00000 -3.10994 D64 0.10789 0.00000 0.00000 0.00000 0.00000 0.10789 D65 0.10167 0.00000 0.00000 0.00000 0.00000 0.10167 D66 -2.96368 0.00000 0.00000 0.00000 0.00000 -2.96368 D67 -0.04347 -0.00000 0.00000 -0.00000 -0.00000 -0.04347 D68 3.01821 -0.00000 0.00000 -0.00000 -0.00000 3.01821 D69 3.04514 0.00000 0.00000 0.00000 0.00000 3.04514 D70 -0.04804 -0.00000 0.00000 -0.00000 -0.00000 -0.04804 D71 0.08354 -0.00000 0.00000 0.00000 0.00000 0.08354 D72 -3.11354 -0.00000 0.00000 0.00000 0.00000 -3.11354 D73 -3.07487 -0.00000 0.00000 -0.00000 -0.00000 -3.07487 D74 0.01124 -0.00000 0.00000 0.00000 0.00000 0.01124 D75 0.00900 0.00000 0.00000 -0.00000 -0.00000 0.00900 D76 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D77 -3.12208 0.00000 0.00000 -0.00001 -0.00001 -3.12209 D78 0.00727 -0.00000 0.00000 -0.00000 -0.00000 0.00726 D79 -3.05997 -0.00000 0.00000 -0.00006 -0.00006 -3.06003 D80 0.08099 -0.00000 0.00000 -0.00006 -0.00006 0.08093 D81 0.09446 -0.00000 0.00000 -0.00006 -0.00006 0.09440 D82 -3.04776 -0.00000 0.00000 -0.00006 -0.00006 -3.04783 D83 -3.13859 0.00000 0.00000 -0.00000 -0.00000 -3.13859 D84 0.01062 -0.00000 0.00000 -0.00001 -0.00001 0.01062 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00363 D86 -3.13034 -0.00000 0.00000 -0.00001 -0.00001 -3.13034 D87 3.13889 0.00000 0.00000 0.00000 0.00000 3.13890 D88 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D89 -0.00332 0.00000 0.00000 0.00000 0.00000 -0.00331 D90 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D91 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D92 -3.14026 -0.00000 0.00000 -0.00000 -0.00000 -3.14026 D93 3.13277 -0.00000 0.00000 0.00001 0.00001 3.13277 D94 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00613 D95 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00129 D96 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D97 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D98 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D99 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D100 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D101 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D102 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D103 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D104 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D105 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D106 0.00062 0.00000 0.00000 -0.00000 -0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-7.160058D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190774 5.343901 7.724503 2 9 0 -0.329452 7.413373 1.480348 3 9 0 2.979681 10.161963 4.814408 4 8 0 2.742724 5.924899 5.047980 5 1 0 1.793291 5.749206 5.016854 6 7 0 5.123523 6.102805 1.592569 7 7 0 4.904812 8.157576 2.514435 8 7 0 4.748804 7.196872 3.450201 9 7 0 1.894991 7.712879 8.752999 10 7 0 -0.120241 9.175082 15.933934 11 6 0 5.127304 7.450674 1.422637 12 6 0 4.877243 5.981681 2.881365 13 6 0 4.435291 7.538682 4.812256 14 6 0 2.942120 7.316138 5.145048 15 6 0 2.031343 8.100117 4.136885 16 6 0 1.214604 7.398292 3.245245 17 6 0 0.449502 8.102234 2.327026 18 6 0 0.413378 9.500328 2.323223 19 6 0 1.258609 10.157733 3.183348 20 6 0 2.072190 9.492234 4.052195 21 6 0 2.592124 7.835283 6.479894 22 6 0 2.219604 7.112606 7.602424 23 6 0 1.741296 5.491677 9.351184 24 6 0 1.635966 6.830638 9.731971 25 6 0 1.261840 7.311125 11.071243 26 6 0 1.077443 6.430499 12.144850 27 6 0 0.721708 6.905795 13.396479 28 6 0 0.545357 8.281336 13.594105 29 6 0 0.730472 9.170817 12.527617 30 6 0 1.085723 8.685411 11.280083 31 6 0 0.178226 8.775245 14.884797 32 1 0 5.305160 7.926689 0.468051 33 1 0 4.782754 5.062434 3.441045 34 1 0 1.208773 6.315854 3.197535 35 1 0 -0.322797 10.007316 1.701607 36 1 0 2.609461 8.912071 6.611832 37 1 0 1.565905 4.610386 9.952670 38 1 0 1.217353 5.362487 12.014295 39 1 0 0.581374 6.219771 14.224702 40 1 0 0.593961 10.235476 12.683898 41 1 0 1.231457 9.364605 10.447554 42 1 0 4.695952 8.585625 4.955310 43 1 0 5.025400 6.916185 5.490391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044411 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793919 4.937795 4.250108 0.000000 5 H 2.766519 4.447737 4.573941 0.966053 0.000000 6 N 6.839413 5.609377 5.608304 4.199967 4.789698 7 N 6.513645 5.387086 3.607433 4.009778 4.663037 8 N 5.314761 5.451227 3.712496 2.862721 3.644886 9 N 2.599491 7.611130 4.763093 4.200320 4.221982 10 N 9.349519 14.562059 11.585651 11.715983 11.600900 11 C 7.264655 5.457188 4.844325 4.599710 5.189319 12 C 5.574932 5.578733 4.981180 3.041976 3.758340 13 C 4.282068 5.815503 3.000068 2.350456 3.197537 14 C 3.332841 4.913519 2.865214 1.408803 1.947182 15 C 4.526936 3.619690 2.368459 2.463276 2.521467 16 C 5.023662 2.345037 3.635333 2.784940 2.488567 17 C 6.306599 1.340956 4.102605 4.171720 3.818074 18 C 7.043355 2.370151 3.637263 5.062988 4.819827 19 C 6.683114 3.599119 2.371174 4.857606 4.804451 20 C 5.541532 4.087046 1.361266 3.763918 3.875386 21 C 2.813738 5.805951 2.887470 2.392200 2.670269 22 C 1.773148 6.638370 4.201110 2.865219 2.953942 23 C 1.694096 8.362474 6.627783 4.439381 4.342285 24 C 2.558931 8.502454 6.089804 4.897453 4.840101 25 C 3.991686 9.722547 7.087047 6.355653 6.275162 26 C 4.686115 10.801713 8.442612 7.307144 7.196174 27 C 6.063743 11.973167 9.452672 8.645466 8.526670 28 C 6.766694 12.176279 9.302998 9.133316 9.029854 29 C 6.312502 11.236290 8.095363 8.398220 8.321573 30 C 5.002897 9.982765 6.897263 7.014640 6.953415 31 C 8.191110 13.483014 10.544376 10.557655 10.447088 32 H 8.308206 5.747790 5.412497 5.616849 6.145427 33 H 5.014538 5.958682 5.580537 2.736386 3.448437 34 H 4.733124 2.553314 4.532434 2.435159 1.993157 35 H 8.021269 2.603371 4.540904 6.104241 5.796567 36 H 3.761008 6.100445 2.220366 3.374402 3.635080 37 H 2.427599 9.123013 7.695486 5.212373 5.070591 38 H 4.398887 10.842637 8.830580 7.153503 7.031745 39 H 6.753511 12.832492 10.480763 9.432423 9.299174 40 H 7.146532 11.590362 8.223499 9.028039 8.963737 41 H 4.949885 9.308841 5.951839 6.578062 6.548226 42 H 4.945010 6.221272 2.334583 3.301992 4.058879 43 H 3.936805 6.708359 3.895766 2.527644 3.468804 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017950 6.940926 6.044021 0.000000 10 N 15.575966 14.365564 13.544908 7.600331 0.000000 11 C 1.358544 1.319559 2.078147 8.015660 15.527011 12 C 1.317695 2.206788 1.347872 6.809329 14.336744 13 C 3.591906 2.425584 1.438860 4.691793 12.129403 14 C 4.341751 3.388259 2.480089 3.777723 11.368104 15 C 4.474860 3.300374 2.944823 4.634335 12.039736 16 C 4.437259 3.837738 3.545863 5.558529 12.881833 17 C 5.136499 4.459594 4.534888 6.598042 13.661024 18 C 5.853417 4.691752 5.037054 6.836093 13.625051 19 C 5.823279 4.212229 4.584690 6.115824 12.862515 20 C 5.181566 3.488520 3.577059 5.029419 12.086483 21 C 5.770217 4.601876 3.773311 2.380753 9.926272 22 C 6.750615 5.847216 4.862603 1.337731 8.896221 23 C 8.485814 7.990994 6.839181 2.305469 7.769517 24 C 8.884968 8.033613 7.020294 1.343067 6.858938 25 C 10.306206 9.338452 8.381662 2.436502 5.387973 26 C 11.306139 10.506019 9.469062 3.717195 4.829528 27 C 12.623512 11.725365 10.734555 4.856942 3.506740 28 C 13.028525 11.907109 11.033759 5.057763 2.591641 29 C 12.177310 10.895669 10.121410 4.210633 3.510944 30 C 10.808404 9.576045 8.771600 2.826108 4.832439 31 C 14.431951 13.256997 12.414968 6.455606 1.161741 32 H 2.150369 2.097922 3.120157 8.961882 16.437366 33 H 2.148339 3.233172 2.134727 6.601582 14.036578 34 H 4.236340 4.185603 3.656755 5.769381 13.120874 35 H 6.702200 5.604474 6.056180 7.739842 14.258078 36 H 6.277379 4.756739 4.185046 2.555998 9.717101 37 H 9.207348 8.891468 7.687839 3.342600 7.710711 38 H 11.154309 10.566798 9.443507 4.076713 5.629264 39 H 13.424440 12.632401 11.593623 5.821898 3.485341 40 H 12.673338 11.239176 10.571519 4.848519 3.492457 41 H 10.207756 8.825238 8.126115 2.457639 5.653617 42 H 4.201814 2.486910 2.048606 4.798907 12.003056 43 H 3.982993 3.226749 2.077900 4.591164 11.859504 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519507 0.000000 14 C 4.318504 3.263394 1.545909 0.000000 15 C 4.168200 3.763409 2.559355 1.568608 0.000000 16 C 4.316696 3.943871 3.584418 2.569108 1.398084 17 C 4.808772 4.940540 4.730800 3.843481 2.403708 18 C 5.218548 5.711260 5.120461 4.373548 2.804955 19 C 5.039353 5.533997 4.427649 3.841503 2.395858 20 C 4.518437 4.643614 3.158845 2.585827 1.395289 21 C 5.670177 4.648335 2.503248 1.474388 2.423696 22 C 6.838039 5.534477 3.588293 2.569465 3.608404 23 C 8.841074 7.206444 5.661246 4.739432 5.837551 24 C 9.034319 7.626100 5.704484 4.793914 5.750903 25 C 10.395041 9.050562 7.021217 6.159801 7.021394 26 C 11.506867 10.022578 8.140648 7.297849 8.235597 27 C 12.770241 11.344165 9.374440 8.554806 9.427705 28 C 13.031841 11.782040 9.633483 8.835307 9.574968 29 C 12.066964 10.973445 8.712999 7.926761 8.558216 30 C 10.725120 9.603345 7.373424 6.554370 7.229249 31 C 14.404083 13.189660 11.004897 10.228920 10.927372 32 H 1.081415 3.128938 4.447397 5.275513 4.920193 33 H 3.145850 1.080363 2.851798 3.372053 4.157159 34 H 4.448929 3.697203 3.809600 2.792467 2.177750 35 H 6.026428 6.681166 6.197555 5.455219 3.887153 36 H 5.950039 5.257985 2.908320 2.192970 2.668118 37 H 9.670175 7.927722 6.575116 5.685798 6.798398 38 H 11.481788 9.858428 8.182928 7.346981 8.379188 39 H 13.640875 12.131879 10.256040 9.445383 10.363502 40 H 12.454812 11.512208 9.164675 8.418470 8.926212 41 H 10.014484 9.054455 6.734622 5.936257 6.485622 42 H 3.735500 3.333863 1.088347 2.173367 2.829431 43 H 4.103985 2.775296 1.093435 2.149251 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398566 0.000000 19 C 2.760486 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542806 4.680641 4.979681 4.247264 2.984885 22 C 4.480697 5.651765 6.069071 5.452022 4.276503 23 C 6.418339 7.604113 8.199078 7.749017 6.647799 24 C 6.525135 7.606436 7.969411 7.355027 6.287626 25 C 7.826626 8.817430 9.057613 8.385826 7.394655 26 C 8.953122 9.978911 10.311604 9.707400 8.709466 27 C 10.175119 11.137250 11.377331 10.731794 9.789234 28 C 10.408005 11.268910 11.337378 10.602521 9.738867 29 C 9.462487 10.260257 10.214636 9.411073 8.586984 30 C 8.138298 8.994559 9.018951 8.231326 7.339376 31 C 11.766445 12.578718 12.584680 11.832261 11.020273 32 H 4.972389 5.202309 5.463290 5.359568 5.074359 33 H 4.269223 5.409113 6.327391 6.200652 5.229129 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395075 36 H 3.946018 4.866294 4.853967 3.889855 2.678990 37 H 7.272234 8.461076 9.135005 8.757352 7.674918 38 H 9.002263 10.096484 10.568112 10.048966 9.010027 39 H 11.060668 12.046400 12.346477 11.742133 10.789413 40 H 9.875372 10.575272 10.388293 9.524088 8.788849 41 H 7.465917 8.255180 8.166543 7.307426 6.451645 42 H 4.056336 5.017358 5.109306 4.174530 2.919192 43 H 4.449188 5.687921 6.162751 5.478942 4.174433 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802723 2.431944 0.000000 24 C 3.535471 2.226008 1.396034 0.000000 25 C 4.808834 3.604085 2.549289 1.471220 0.000000 26 C 6.029876 4.733227 3.021036 2.508793 1.400763 27 C 7.225064 5.988116 4.404963 3.777583 2.421313 28 C 7.416214 6.330030 5.216785 4.267322 2.796335 29 C 6.467176 5.541776 4.964631 3.756594 2.421122 30 C 5.102331 4.157472 3.788187 2.477821 1.401175 31 C 8.795046 7.743678 6.621622 5.697202 4.226234 32 H 6.596300 7.815540 9.876258 10.024197 11.364640 33 H 4.660702 5.300001 6.660665 7.252900 8.699044 34 H 3.872493 4.589078 6.231392 6.568588 7.936539 35 H 6.003875 7.047183 9.119622 8.855212 9.877783 36 H 1.084980 2.090774 4.467310 3.874961 4.925998 37 H 4.849048 3.494580 1.081306 2.232294 2.938989 38 H 6.215651 4.850983 2.717235 2.745853 2.165299 39 H 8.163030 6.880082 5.062284 4.655100 3.405642 40 H 6.945736 6.181943 5.909906 4.625210 3.405663 41 H 4.464591 3.760678 4.057282 2.663959 2.146320 42 H 2.704341 3.912709 6.134021 5.938011 7.128962 43 H 2.782928 3.517351 5.265006 5.430154 6.742868 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450573 1.429901 2.453110 3.718277 32 H 12.508389 13.754799 13.966918 12.957962 11.630965 33 H 9.558093 10.908746 11.463049 10.764088 9.393855 34 H 8.949013 10.227596 10.601505 9.768829 8.423629 35 H 11.127247 12.144153 12.048411 10.909244 9.771313 36 H 6.254564 7.322581 7.308248 6.212412 4.915864 37 H 2.890858 4.223907 5.270431 5.303379 4.312589 38 H 1.085021 2.130234 3.386305 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873209 3.397792 2.148303 1.084273 42 H 8.332325 9.479966 9.588994 8.567807 7.283300 43 H 7.752681 9.001560 9.359733 8.547065 7.223001 31 32 33 34 35 31 C 0.000000 32 H 15.324753 0.000000 33 H 12.882006 4.161197 0.000000 34 H 11.987607 5.179311 3.795221 0.000000 35 H 13.250114 6.125729 7.317386 4.267364 0.000000 36 H 8.623895 6.781137 5.440294 4.512172 5.823058 37 H 6.602846 10.720910 7.276931 6.976247 10.038630 38 H 4.578917 12.514034 9.289926 8.868159 11.414817 39 H 2.669963 14.644903 11.630919 11.045419 13.114532 40 H 2.673773 13.294842 11.390201 10.282632 11.022850 41 H 4.598453 10.874426 8.956090 7.864997 8.906198 42 H 10.910568 4.576115 3.835806 4.516864 6.147815 43 H 10.733408 5.130623 2.774002 4.492687 7.246598 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612422 2.222035 0.000000 39 H 8.325708 4.670083 2.454650 0.000000 40 H 6.533271 6.328184 4.958126 4.301177 0.000000 41 H 4.100786 4.791593 4.297887 4.957766 2.483154 42 H 2.684041 7.111493 8.504030 10.413868 8.903898 43 H 3.328356 6.098914 7.712102 9.824589 9.077548 41 42 43 41 H 0.000000 42 H 6.540204 0.000000 43 H 6.705388 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179567 0.0584190 0.0553545 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3548402893 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.000054 -0.000032 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2281. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1781 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3190 995. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000280 -0.000000013 -0.000000061 2 9 -0.000000589 -0.000000176 0.000000295 3 9 -0.000000504 0.000000110 -0.000000090 4 8 -0.000000036 0.000000077 -0.000000065 5 1 -0.000000011 -0.000000005 0.000000023 6 7 -0.000000578 0.000000347 -0.000000348 7 7 -0.000000438 0.000000313 -0.000000295 8 7 -0.000000489 0.000000274 -0.000000259 9 7 0.000000181 -0.000000069 0.000000063 10 7 0.000000857 -0.000000328 0.000000282 11 6 -0.000000594 0.000000368 -0.000000367 12 6 -0.000000110 0.000000320 -0.000000321 13 6 -0.000000242 0.000000259 -0.000000273 14 6 -0.000000178 0.000000049 -0.000000036 15 6 -0.000000387 0.000000128 -0.000000017 16 6 -0.000000421 -0.000000064 0.000000102 17 6 -0.000000593 -0.000000141 0.000000178 18 6 -0.000000706 -0.000000153 0.000000204 19 6 -0.000000640 -0.000000043 0.000000155 20 6 -0.000000542 0.000000008 0.000000058 21 6 -0.000000065 0.000000005 -0.000000007 22 6 0.000000174 0.000000028 -0.000000053 23 6 0.000000519 -0.000000060 0.000000076 24 6 0.000000332 -0.000000069 0.000000002 25 6 0.000000522 -0.000000149 0.000000104 26 6 0.000000705 -0.000000152 0.000000113 27 6 0.000000836 -0.000000222 0.000000156 28 6 0.000000684 -0.000000228 0.000000197 29 6 0.000000448 -0.000000214 0.000000155 30 6 0.000000380 -0.000000155 0.000000147 31 6 0.000000782 -0.000000288 0.000000228 32 1 -0.000000765 0.000000389 -0.000000356 33 1 -0.000000137 0.000000307 -0.000000326 34 1 -0.000000286 -0.000000051 0.000000082 35 1 -0.000000833 -0.000000187 0.000000298 36 1 -0.000000156 0.000000044 -0.000000049 37 1 0.000000651 -0.000000094 0.000000039 38 1 0.000000817 -0.000000149 0.000000087 39 1 0.000000974 -0.000000233 0.000000169 40 1 0.000000375 -0.000000226 0.000000207 41 1 0.000000202 -0.000000136 0.000000120 42 1 -0.000000316 0.000000277 -0.000000272 43 1 -0.000000101 0.000000303 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000974 RMS 0.000000341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000027 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 55 DE= 2.82D-11 DEPred=-7.16D-12 R=-3.94D+00 Trust test=-3.94D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00090 0.00332 0.00448 0.00488 0.00895 Eigenvalues --- 0.01234 0.01514 0.01545 0.01710 0.01797 Eigenvalues --- 0.01836 0.01895 0.01955 0.02032 0.02070 Eigenvalues --- 0.02075 0.02087 0.02138 0.02143 0.02173 Eigenvalues --- 0.02179 0.02189 0.02210 0.02216 0.02253 Eigenvalues --- 0.02299 0.02323 0.02431 0.02489 0.02512 Eigenvalues --- 0.02553 0.03461 0.04276 0.04778 0.04888 Eigenvalues --- 0.05503 0.06160 0.06408 0.07227 0.07403 Eigenvalues --- 0.07888 0.08216 0.09452 0.12660 0.12878 Eigenvalues --- 0.15551 0.15612 0.15804 0.15960 0.15978 Eigenvalues --- 0.15993 0.16002 0.16007 0.16018 0.16108 Eigenvalues --- 0.16241 0.16533 0.19221 0.20966 0.22038 Eigenvalues --- 0.22562 0.22951 0.23307 0.23382 0.23659 Eigenvalues --- 0.23883 0.24436 0.24606 0.24747 0.24903 Eigenvalues --- 0.25058 0.25192 0.25283 0.25859 0.25988 Eigenvalues --- 0.27303 0.28578 0.32055 0.33590 0.34245 Eigenvalues --- 0.34444 0.34712 0.34951 0.35242 0.35327 Eigenvalues --- 0.35367 0.35388 0.35460 0.35550 0.35722 Eigenvalues --- 0.35860 0.35956 0.36448 0.36885 0.39485 Eigenvalues --- 0.40399 0.40747 0.41005 0.41885 0.42474 Eigenvalues --- 0.43489 0.43831 0.44683 0.45521 0.45708 Eigenvalues --- 0.46257 0.46660 0.46843 0.47233 0.49000 Eigenvalues --- 0.49357 0.51001 0.51760 0.52437 0.52627 Eigenvalues --- 0.53048 0.54137 0.54677 0.55966 0.56962 Eigenvalues --- 0.60300 0.66519 1.26801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.01699700D-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: 0.35800 0.64200 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 0.00000 0.00000 0.00000 0.00000 3.35076 R2 3.20138 0.00000 0.00000 0.00000 0.00000 3.20138 R3 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R4 2.57242 -0.00000 0.00000 -0.00000 0.00000 2.57242 R5 1.82558 -0.00000 0.00000 -0.00000 -0.00000 1.82558 R6 2.66225 -0.00000 -0.00000 0.00000 -0.00000 2.66225 R7 2.56728 0.00000 -0.00000 0.00000 0.00000 2.56728 R8 2.49008 -0.00000 0.00000 -0.00000 -0.00000 2.49008 R9 2.55144 0.00000 -0.00000 0.00000 0.00000 2.55144 R10 2.49361 0.00000 0.00000 -0.00000 0.00000 2.49361 R11 2.54711 0.00000 0.00000 0.00000 0.00000 2.54711 R12 2.71905 0.00000 -0.00000 -0.00000 -0.00000 2.71905 R13 2.52795 0.00000 0.00000 -0.00000 0.00000 2.52795 R14 2.53803 -0.00000 -0.00000 0.00000 -0.00000 2.53803 R15 2.19537 0.00000 -0.00000 0.00000 0.00000 2.19537 R16 2.04358 0.00000 0.00000 -0.00000 0.00000 2.04358 R17 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R18 2.92134 0.00000 0.00000 -0.00000 0.00000 2.92134 R19 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.96424 0.00000 0.00000 0.00000 0.00000 2.96424 R22 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R23 2.64200 0.00000 -0.00000 0.00000 0.00000 2.64200 R24 2.63671 -0.00000 -0.00000 0.00000 -0.00000 2.63671 R25 2.62124 0.00000 0.00000 -0.00000 0.00000 2.62124 R26 2.04753 -0.00000 -0.00000 0.00000 -0.00000 2.04753 R27 2.64291 -0.00000 -0.00000 0.00000 -0.00000 2.64291 R28 2.59548 0.00000 -0.00000 0.00000 0.00000 2.59548 R29 2.05746 0.00000 -0.00000 0.00000 0.00000 2.05746 R30 2.57703 -0.00000 0.00000 -0.00000 -0.00000 2.57703 R31 2.61924 -0.00000 -0.00000 0.00000 -0.00000 2.61924 R32 2.05032 -0.00000 -0.00000 -0.00000 -0.00000 2.05032 R33 2.63812 -0.00000 -0.00000 -0.00000 -0.00000 2.63812 R34 2.04337 0.00000 0.00000 -0.00000 0.00000 2.04337 R35 2.78020 -0.00000 -0.00000 -0.00000 -0.00000 2.78020 R36 2.64706 -0.00000 -0.00000 -0.00000 -0.00000 2.64706 R37 2.64784 -0.00000 -0.00000 -0.00000 -0.00000 2.64784 R38 2.61782 -0.00000 0.00000 -0.00000 0.00000 2.61782 R39 2.05039 -0.00000 0.00000 -0.00000 0.00000 2.05039 R40 2.64715 -0.00000 -0.00000 0.00000 0.00000 2.64715 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.64753 -0.00000 0.00000 0.00000 0.00000 2.64753 R43 2.70212 -0.00000 -0.00000 0.00000 0.00000 2.70212 R44 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R45 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R46 2.04898 -0.00000 0.00000 -0.00000 0.00000 2.04898 A1 1.55421 0.00000 0.00000 -0.00000 -0.00000 1.55421 A2 1.89750 -0.00000 -0.00000 0.00000 -0.00000 1.89750 A3 1.78653 0.00000 0.00000 0.00000 0.00000 1.78653 A4 1.78416 0.00000 0.00000 -0.00000 0.00000 1.78416 A5 1.91558 -0.00000 -0.00000 0.00000 -0.00000 1.91558 A6 2.10857 0.00000 0.00000 -0.00000 0.00000 2.10857 A7 2.25807 0.00000 0.00000 -0.00000 0.00000 2.25807 A8 1.95948 0.00000 -0.00000 0.00000 -0.00000 1.95948 A9 2.01256 -0.00000 -0.00000 0.00000 -0.00000 2.01256 A10 2.15028 0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12032 0.00000 0.00000 -0.00000 -0.00000 2.12032 A12 1.92592 0.00000 0.00000 -0.00000 0.00000 1.92592 A13 2.21586 -0.00000 -0.00000 0.00000 -0.00000 2.21586 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96064 0.00000 0.00000 -0.00000 0.00000 1.96064 A16 1.87629 0.00000 0.00000 0.00000 0.00000 1.87629 A17 1.91161 -0.00000 -0.00000 0.00000 -0.00000 1.91161 A18 1.91933 0.00000 -0.00000 0.00000 0.00000 1.91933 A19 1.88158 -0.00000 -0.00000 -0.00000 -0.00000 1.88158 A20 1.91439 0.00000 0.00000 -0.00000 -0.00000 1.91439 A21 1.83800 -0.00000 -0.00000 -0.00000 -0.00000 1.83800 A22 1.94668 0.00000 0.00000 0.00000 0.00000 1.94668 A23 1.95681 -0.00000 -0.00000 0.00000 -0.00000 1.95681 A24 1.92891 -0.00000 -0.00000 0.00000 -0.00000 1.92891 A25 1.95357 0.00000 -0.00000 0.00000 -0.00000 1.95357 A26 1.84219 -0.00000 0.00000 -0.00000 0.00000 1.84219 A27 2.09232 0.00000 -0.00000 0.00000 -0.00000 2.09232 A28 2.11843 -0.00000 0.00000 -0.00000 0.00000 2.11843 A29 2.07059 -0.00000 0.00000 0.00000 0.00000 2.07059 A30 2.08248 -0.00000 0.00000 -0.00000 0.00000 2.08248 A31 2.13261 0.00000 -0.00000 -0.00000 -0.00000 2.13261 A32 2.06562 -0.00000 -0.00000 0.00000 0.00000 2.06562 A33 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 A34 2.09072 -0.00000 -0.00000 0.00000 -0.00000 2.09072 A35 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A36 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 A37 2.07661 0.00000 0.00000 -0.00000 0.00000 2.07661 A38 2.15408 -0.00000 -0.00000 -0.00000 -0.00000 2.15408 A39 2.13241 0.00000 0.00000 -0.00000 0.00000 2.13241 A40 2.06735 0.00000 0.00000 -0.00000 0.00000 2.06735 A41 2.11107 -0.00000 -0.00000 -0.00000 -0.00000 2.11107 A42 2.10378 0.00000 -0.00000 0.00000 0.00000 2.10378 A43 2.23121 -0.00000 -0.00000 -0.00000 -0.00000 2.23121 A44 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 A45 2.00785 0.00000 0.00000 0.00000 0.00000 2.00785 A46 1.96540 -0.00000 0.00000 0.00000 0.00000 1.96540 A47 2.18980 -0.00000 -0.00000 -0.00000 -0.00000 2.18979 A48 2.12684 0.00000 -0.00000 0.00000 -0.00000 2.12684 A49 1.94506 -0.00000 -0.00000 0.00000 -0.00000 1.94506 A50 2.10141 0.00000 0.00000 -0.00000 0.00000 2.10141 A51 2.23666 0.00000 -0.00000 -0.00000 -0.00000 2.23666 A52 2.00056 0.00000 0.00000 -0.00000 0.00000 2.00057 A53 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A54 2.19042 -0.00000 -0.00000 -0.00000 -0.00000 2.19042 A55 2.12452 0.00000 -0.00000 -0.00000 -0.00000 2.12452 A56 2.08055 0.00000 0.00000 0.00000 0.00000 2.08055 A57 2.07811 -0.00000 0.00000 0.00000 0.00000 2.07811 A58 2.10668 0.00000 -0.00000 0.00000 -0.00000 2.10668 A59 2.10554 -0.00000 -0.00000 0.00000 -0.00000 2.10554 A60 2.07094 -0.00000 0.00000 -0.00000 0.00000 2.07094 A61 2.09060 -0.00000 -0.00000 -0.00000 -0.00000 2.09060 A62 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A63 2.09105 -0.00000 -0.00000 0.00000 -0.00000 2.09105 A64 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A65 2.09307 -0.00000 -0.00000 -0.00000 -0.00000 2.09307 A66 2.09641 0.00000 -0.00000 0.00000 -0.00000 2.09641 A67 2.09100 0.00000 -0.00000 -0.00000 -0.00000 2.09100 A68 2.09076 -0.00000 -0.00000 -0.00000 -0.00000 2.09076 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10627 0.00000 -0.00000 0.00000 -0.00000 2.10627 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10198 0.00000 0.00000 -0.00000 0.00000 2.10198 A73 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A74 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D1 -0.00416 -0.00000 -0.00000 0.00000 -0.00000 -0.00416 D2 3.08639 -0.00000 -0.00000 -0.00000 -0.00000 3.08638 D3 -0.00258 0.00000 0.00000 -0.00000 0.00000 -0.00258 D4 3.12943 0.00000 -0.00000 -0.00000 -0.00000 3.12942 D5 -2.88582 0.00000 -0.00000 -0.00000 -0.00000 -2.88582 D6 -0.79290 -0.00000 -0.00000 -0.00000 -0.00000 -0.79290 D7 1.26886 -0.00000 -0.00000 -0.00000 -0.00000 1.26886 D8 0.00295 -0.00000 -0.00000 0.00000 -0.00000 0.00295 D9 3.13751 -0.00000 -0.00000 0.00000 -0.00000 3.13751 D10 -0.00590 0.00000 0.00000 -0.00000 0.00000 -0.00590 D11 3.13453 -0.00000 -0.00000 0.00000 -0.00000 3.13453 D12 -0.00483 0.00000 0.00000 -0.00000 0.00000 -0.00483 D13 -3.10350 0.00000 0.00000 -0.00000 0.00000 -3.10350 D14 0.00115 -0.00000 -0.00000 0.00000 -0.00000 0.00115 D15 -3.13355 -0.00000 -0.00000 0.00000 -0.00000 -3.13355 D16 0.00713 -0.00000 -0.00000 0.00000 -0.00000 0.00713 D17 -3.13336 -0.00000 -0.00000 0.00000 -0.00000 -3.13336 D18 3.10104 -0.00000 -0.00000 0.00000 -0.00000 3.10104 D19 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D20 1.78462 0.00000 0.00000 -0.00000 0.00000 1.78462 D21 -0.32919 0.00000 0.00000 -0.00000 0.00000 -0.32919 D22 -2.40820 0.00000 0.00000 -0.00000 0.00000 -2.40820 D23 -1.30471 0.00000 0.00000 -0.00000 -0.00000 -1.30472 D24 2.86466 -0.00000 0.00000 -0.00000 -0.00000 2.86466 D25 0.78565 -0.00000 0.00000 -0.00000 -0.00000 0.78565 D26 0.01000 0.00000 0.00000 -0.00000 0.00000 0.01000 D27 -3.08264 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01228 0.00000 -0.00000 -0.00000 -0.00000 -0.01228 D29 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D30 1.14398 -0.00000 -0.00000 0.00000 -0.00000 1.14398 D31 -0.96065 -0.00000 -0.00000 0.00000 -0.00000 -0.96065 D32 -3.00859 -0.00000 -0.00000 0.00000 -0.00000 -3.00859 D33 -3.05028 0.00000 -0.00000 0.00000 -0.00000 -3.05028 D34 1.12827 -0.00000 -0.00000 0.00000 -0.00000 1.12827 D35 -0.91967 -0.00000 -0.00000 0.00000 -0.00000 -0.91967 D36 -0.96376 0.00000 -0.00000 0.00000 -0.00000 -0.96376 D37 -3.06839 -0.00000 -0.00000 0.00000 -0.00000 -3.06839 D38 1.16685 -0.00000 -0.00000 0.00000 -0.00000 1.16685 D39 -0.05642 0.00000 -0.00000 0.00000 -0.00000 -0.05642 D40 -3.13172 0.00000 -0.00000 0.00000 0.00000 -3.13172 D41 1.98202 -0.00000 -0.00000 0.00000 -0.00000 1.98202 D42 -1.09328 -0.00000 -0.00000 0.00000 -0.00000 -1.09328 D43 -2.18576 0.00000 -0.00000 0.00000 -0.00000 -2.18576 D44 1.02213 0.00000 -0.00000 0.00000 -0.00000 1.02213 D45 0.09827 0.00000 0.00000 -0.00000 0.00000 0.09827 D46 -3.02620 0.00000 0.00000 -0.00000 0.00000 -3.02620 D47 -1.96281 0.00000 0.00000 -0.00000 0.00000 -1.96280 D48 1.19590 0.00000 0.00000 -0.00000 0.00000 1.19590 D49 2.22107 0.00000 0.00000 -0.00000 0.00000 2.22107 D50 -0.90340 0.00000 0.00000 -0.00000 0.00000 -0.90340 D51 -3.10213 0.00000 0.00000 0.00000 0.00000 -3.10213 D52 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D53 -0.02502 0.00000 0.00000 -0.00000 0.00000 -0.02502 D54 3.03977 -0.00000 0.00000 -0.00000 -0.00000 3.03977 D55 0.06413 0.00000 -0.00000 -0.00000 -0.00000 0.06413 D56 -3.12468 -0.00000 -0.00000 0.00000 -0.00000 -3.12468 D57 -3.01197 0.00000 -0.00000 -0.00000 -0.00000 -3.01197 D58 0.08241 -0.00000 -0.00000 0.00000 -0.00000 0.08241 D59 -3.14018 -0.00000 0.00000 -0.00000 0.00000 -3.14018 D60 -0.06776 0.00000 0.00000 -0.00000 0.00000 -0.06776 D61 0.07526 0.00000 0.00000 0.00000 0.00000 0.07526 D62 -3.13550 0.00000 0.00000 -0.00000 0.00000 -3.13550 D63 -3.10994 -0.00000 -0.00000 0.00000 -0.00000 -3.10994 D64 0.10789 -0.00000 -0.00000 0.00000 -0.00000 0.10789 D65 0.10167 -0.00000 -0.00000 0.00000 -0.00000 0.10167 D66 -2.96368 -0.00000 -0.00000 0.00000 -0.00000 -2.96368 D67 -0.04347 0.00000 0.00000 -0.00000 0.00000 -0.04347 D68 3.01821 0.00000 0.00000 -0.00000 0.00000 3.01821 D69 3.04514 -0.00000 -0.00000 0.00000 0.00000 3.04514 D70 -0.04804 0.00000 0.00000 -0.00000 0.00000 -0.04804 D71 0.08354 0.00000 -0.00000 0.00000 0.00000 0.08354 D72 -3.11354 0.00000 -0.00000 0.00000 -0.00000 -3.11354 D73 -3.07487 0.00000 0.00000 0.00000 0.00000 -3.07486 D74 0.01124 0.00000 -0.00000 0.00000 -0.00000 0.01124 D75 0.00900 -0.00000 0.00000 0.00000 0.00000 0.00900 D76 3.13835 -0.00000 -0.00000 -0.00000 -0.00000 3.13835 D77 -3.12209 -0.00000 0.00000 0.00000 0.00000 -3.12208 D78 0.00726 0.00000 0.00000 -0.00000 0.00000 0.00727 D79 -3.06003 0.00000 0.00004 0.00000 0.00004 -3.05999 D80 0.08093 0.00000 0.00004 0.00000 0.00004 0.08097 D81 0.09440 0.00000 0.00004 0.00000 0.00004 0.09444 D82 -3.04783 0.00000 0.00004 0.00000 0.00004 -3.04779 D83 -3.13859 -0.00000 0.00000 -0.00000 0.00000 -3.13859 D84 0.01062 0.00000 0.00000 -0.00000 0.00000 0.01062 D85 0.00363 -0.00000 0.00000 0.00000 0.00000 0.00363 D86 -3.13034 0.00000 0.00000 0.00000 0.00000 -3.13034 D87 3.13890 -0.00000 -0.00000 0.00000 -0.00000 3.13889 D88 -0.00184 0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D89 -0.00331 -0.00000 -0.00000 0.00000 -0.00000 -0.00331 D90 3.13914 0.00000 -0.00000 -0.00000 -0.00000 3.13914 D91 -0.00135 0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D92 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D93 3.13277 0.00000 -0.00000 -0.00000 -0.00000 3.13277 D94 -0.00613 -0.00000 -0.00000 0.00000 -0.00000 -0.00613 D95 -0.00129 -0.00000 -0.00000 0.00000 -0.00000 -0.00129 D96 -3.14155 -0.00000 -0.00000 0.00000 -0.00000 -3.14155 D97 3.13763 -0.00000 -0.00000 -0.00000 -0.00000 3.13763 D98 -0.00263 -0.00000 -0.00000 -0.00000 -0.00000 -0.00263 D99 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D100 -3.14076 -0.00000 0.00000 -0.00000 0.00000 -3.14076 D101 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D102 -0.00051 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D103 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D104 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D105 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D106 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.271965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190764 5.343901 7.724501 2 9 0 -0.329449 7.413394 1.480342 3 9 0 2.979694 10.161963 4.814411 4 8 0 2.742713 5.924900 5.047978 5 1 0 1.793279 5.749212 5.016852 6 7 0 5.123517 6.102793 1.592571 7 7 0 4.904818 8.157565 2.514438 8 7 0 4.748803 7.196861 3.450203 9 7 0 1.894989 7.712880 8.752999 10 7 0 -0.120241 9.175078 15.933936 11 6 0 5.127307 7.450662 1.422639 12 6 0 4.877236 5.981670 2.881367 13 6 0 4.435289 7.538673 4.812257 14 6 0 2.942117 7.316138 5.145048 15 6 0 2.031345 8.100122 4.136883 16 6 0 1.214604 7.398303 3.245242 17 6 0 0.449507 8.102250 2.327022 18 6 0 0.413391 9.500344 2.323220 19 6 0 1.258624 10.157744 3.183347 20 6 0 2.072200 9.492240 4.052196 21 6 0 2.592122 7.835283 6.479893 22 6 0 2.219599 7.112606 7.602423 23 6 0 1.741289 5.491677 9.351183 24 6 0 1.635964 6.830639 9.731971 25 6 0 1.261840 7.311126 11.071243 26 6 0 1.077488 6.430503 12.144860 27 6 0 0.721753 6.905797 13.396490 28 6 0 0.545357 8.281334 13.594106 29 6 0 0.730428 9.170812 12.527608 30 6 0 1.085679 8.685407 11.280073 31 6 0 0.178226 8.775242 14.884798 32 1 0 5.305166 7.926676 0.468054 33 1 0 4.782741 5.062424 3.441047 34 1 0 1.208766 6.315865 3.197531 35 1 0 -0.322779 10.007337 1.701603 36 1 0 2.609463 8.912071 6.611832 37 1 0 1.565893 4.610387 9.952668 38 1 0 1.217436 5.362494 12.014313 39 1 0 0.581454 6.219776 14.224721 40 1 0 0.593882 10.235467 12.683881 41 1 0 1.231380 9.364599 10.447536 42 1 0 4.695956 8.585615 4.955313 43 1 0 5.025394 6.916173 5.490394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044415 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793918 4.937795 4.250108 0.000000 5 H 2.766520 4.447738 4.573941 0.966053 0.000000 6 N 6.839409 5.609377 5.608306 4.199966 4.789698 7 N 6.513643 5.387086 3.607436 4.009778 4.663037 8 N 5.314758 5.451227 3.712498 2.862721 3.644887 9 N 2.599491 7.611133 4.763094 4.200320 4.221982 10 N 9.349518 14.562063 11.585654 11.715982 11.600899 11 C 7.264653 5.457188 4.844328 4.599709 5.189319 12 C 5.574928 5.578734 4.981182 3.041976 3.758340 13 C 4.282065 5.815503 3.000068 2.350456 3.197537 14 C 3.332841 4.913519 2.865215 1.408803 1.947182 15 C 4.526938 3.619690 2.368459 2.463276 2.521468 16 C 5.023666 2.345037 3.635333 2.784940 2.488568 17 C 6.306603 1.340956 4.102605 4.171720 3.818075 18 C 7.043359 2.370151 3.637263 5.062988 4.819828 19 C 6.683116 3.599119 2.371174 4.857606 4.804451 20 C 5.541534 4.087046 1.361266 3.763918 3.875386 21 C 2.813738 5.805952 2.887470 2.392200 2.670268 22 C 1.773148 6.638372 4.201111 2.865219 2.953941 23 C 1.694096 8.362480 6.627783 4.439381 4.342286 24 C 2.558931 8.502460 6.089805 4.897452 4.840101 25 C 3.991686 9.722553 7.087048 6.355653 6.275162 26 C 4.686114 10.801736 8.442610 7.307143 7.196181 27 C 6.063742 11.973188 9.452671 8.645466 8.526675 28 C 6.766694 12.176283 9.303000 9.133316 9.029853 29 C 6.312501 11.236278 8.095368 8.398220 8.321566 30 C 5.002896 9.982752 6.897267 7.014639 6.953408 31 C 8.191109 13.483019 10.544378 10.557654 10.447087 32 H 8.308204 5.747789 5.412499 5.616848 6.145427 33 H 5.014534 5.958684 5.580538 2.736386 3.448437 34 H 4.733127 2.553314 4.532434 2.435159 1.993158 35 H 8.021274 2.603371 4.540904 6.104241 5.796569 36 H 3.761008 6.100444 2.220366 3.374401 3.635079 37 H 2.427599 9.123019 7.695487 5.212373 5.070593 38 H 4.398887 10.842674 8.830575 7.153502 7.031757 39 H 6.753510 12.832524 10.480760 9.432423 9.299183 40 H 7.146531 11.590337 8.223507 9.028038 8.963726 41 H 4.949884 9.308811 5.951848 6.578061 6.548213 42 H 4.945007 6.221271 2.334584 3.301992 4.058879 43 H 3.936801 6.708359 3.895766 2.527644 3.468804 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017949 6.940926 6.044020 0.000000 10 N 15.575965 14.365566 13.544908 7.600331 0.000000 11 C 1.358544 1.319559 2.078147 8.015660 15.527012 12 C 1.317695 2.206788 1.347872 6.809328 14.336743 13 C 3.591906 2.425584 1.438860 4.691792 12.129403 14 C 4.341751 3.388260 2.480089 3.777723 11.368105 15 C 4.474861 3.300375 2.944824 4.634336 12.039739 16 C 4.437260 3.837738 3.545864 5.558531 12.881836 17 C 5.136499 4.459594 4.534888 6.598045 13.661028 18 C 5.853417 4.691752 5.037055 6.836096 13.625056 19 C 5.823281 4.212230 4.584690 6.115827 12.862520 20 C 5.181567 3.488521 3.577060 5.029421 12.086486 21 C 5.770217 4.601876 3.773311 2.380753 9.926273 22 C 6.750613 5.847216 4.862602 1.337732 8.896222 23 C 8.485811 7.990992 6.839178 2.305469 7.769516 24 C 8.884965 8.033612 7.020291 1.343067 6.858938 25 C 10.306204 9.338451 8.381660 2.436502 5.387973 26 C 11.306129 10.506010 9.469051 3.717193 4.829528 27 C 12.623503 11.725357 10.734546 4.856941 3.506740 28 C 13.028524 11.907110 11.033758 5.057763 2.591641 29 C 12.177315 10.895677 10.121418 4.210635 3.510944 30 C 10.808410 9.576054 8.771608 2.826110 4.832439 31 C 14.431950 13.256998 12.414968 6.455606 1.161741 32 H 2.150369 2.097922 3.120158 8.961882 16.437368 33 H 2.148339 3.233172 2.134727 6.601580 14.036575 34 H 4.236339 4.185603 3.656755 5.769383 13.120876 35 H 6.702201 5.604474 6.056180 7.739846 14.258085 36 H 6.277380 4.756740 4.185047 2.555998 9.717102 37 H 9.207345 8.891466 7.687836 3.342600 7.710708 38 H 11.154291 10.566780 9.443487 4.076710 5.629265 39 H 13.424427 12.632389 11.593608 5.821897 3.485341 40 H 12.673348 11.239191 10.571533 4.848522 3.492457 41 H 10.207768 8.825255 8.126132 2.457643 5.653617 42 H 4.201815 2.486910 2.048606 4.798906 12.003057 43 H 3.982993 3.226749 2.077900 4.591162 11.859502 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519507 0.000000 14 C 4.318504 3.263394 1.545909 0.000000 15 C 4.168201 3.763410 2.559355 1.568608 0.000000 16 C 4.316696 3.943872 3.584418 2.569108 1.398084 17 C 4.808772 4.940541 4.730800 3.843481 2.403708 18 C 5.218548 5.711262 5.120461 4.373548 2.804955 19 C 5.039354 5.533998 4.427649 3.841503 2.395858 20 C 4.518438 4.643616 3.158845 2.585827 1.395289 21 C 5.670177 4.648335 2.503248 1.474388 2.423697 22 C 6.838038 5.534475 3.588292 2.569465 3.608405 23 C 8.841071 7.206440 5.661243 4.739432 5.837554 24 C 9.034317 7.626097 5.704482 4.793913 5.750906 25 C 10.395040 9.050559 7.021215 6.159801 7.021396 26 C 11.506858 10.022567 8.140635 7.297847 8.235604 27 C 12.770234 11.344155 9.374429 8.554805 9.427712 28 C 13.031841 11.782038 9.633482 8.835307 9.574970 29 C 12.066971 10.973450 8.713008 7.926764 8.558214 30 C 10.725127 9.603352 7.373434 6.554372 7.229246 31 C 14.404084 13.189658 11.004897 10.228920 10.927374 32 H 1.081415 3.128938 4.447397 5.275513 4.920193 33 H 3.145850 1.080363 2.851798 3.372053 4.157160 34 H 4.448928 3.697204 3.809600 2.792467 2.177750 35 H 6.026428 6.681167 6.197554 5.455219 3.887153 36 H 5.950040 5.257986 2.908321 2.192970 2.668118 37 H 9.670172 7.927718 6.575114 5.685798 6.798401 38 H 11.481772 9.858409 8.182905 7.346976 8.379198 39 H 13.640864 12.131864 10.256023 9.445380 10.363511 40 H 12.454824 11.512219 9.164691 8.418474 8.926207 41 H 10.014498 9.054468 6.734642 5.936261 6.485614 42 H 3.735501 3.333863 1.088347 2.173367 2.829431 43 H 4.103985 2.775296 1.093435 2.149251 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398565 0.000000 19 C 2.760486 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542806 4.680642 4.979682 4.247265 2.984885 22 C 4.480699 5.651767 6.069074 5.452024 4.276505 23 C 6.418343 7.604119 8.199084 7.749022 6.647801 24 C 6.525139 7.606440 7.969416 7.355031 6.287628 25 C 7.826629 8.817435 9.057618 8.385830 7.394658 26 C 8.953136 9.978930 10.311623 9.707412 8.709472 27 C 10.175131 11.137267 11.377348 10.731806 9.789240 28 C 10.408007 11.268915 11.337384 10.602526 9.738870 29 C 9.462480 10.260248 10.214629 9.411070 8.586983 30 C 8.138290 8.994549 9.018942 8.231322 7.339374 31 C 11.766448 12.578722 12.584686 11.832266 11.020277 32 H 4.972389 5.202309 5.463290 5.359569 5.074360 33 H 4.269224 5.409114 6.327392 6.200653 5.229130 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395075 36 H 3.946017 4.866294 4.853967 3.889855 2.678990 37 H 7.272238 8.461082 9.135011 8.757357 7.674921 38 H 9.002285 10.096514 10.568140 10.048984 9.010035 39 H 11.060686 12.046425 12.346502 11.742150 10.789422 40 H 9.875358 10.575253 10.388276 9.524078 8.788845 41 H 7.465899 8.255156 8.166520 7.307412 6.451639 42 H 4.056336 5.017358 5.109305 4.174530 2.919192 43 H 4.449188 5.687921 6.162751 5.478941 4.174433 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802723 2.431944 0.000000 24 C 3.535471 2.226008 1.396034 0.000000 25 C 4.808834 3.604085 2.549288 1.471220 0.000000 26 C 6.029874 4.733225 3.021036 2.508793 1.400763 27 C 7.225063 5.988115 4.404963 3.777583 2.421313 28 C 7.416214 6.330030 5.216784 4.267321 2.796335 29 C 6.467179 5.541777 4.964630 3.756594 2.421122 30 C 5.102334 4.157474 3.788185 2.477821 1.401175 31 C 8.795046 7.743678 6.621620 5.697202 4.226234 32 H 6.596300 7.815539 9.876256 10.024196 11.364639 33 H 4.660702 5.299999 6.660660 7.252897 8.699040 34 H 3.872494 4.589079 6.231396 6.568591 7.936542 35 H 6.003876 7.047186 9.119629 8.855218 9.877790 36 H 1.084980 2.090774 4.467310 3.874961 4.925998 37 H 4.849048 3.494580 1.081306 2.232294 2.938987 38 H 6.215646 4.850980 2.717237 2.745852 2.165299 39 H 8.163027 6.880080 5.062284 4.655100 3.405642 40 H 6.945741 6.181944 5.909904 4.625210 3.405663 41 H 4.464596 3.760681 4.057280 2.663959 2.146320 42 H 2.704341 3.912709 6.134018 5.938009 7.128960 43 H 2.782927 3.517348 5.265000 5.430149 6.742863 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450573 1.429901 2.453110 3.718277 32 H 12.508382 13.754793 13.966919 12.957969 11.630972 33 H 9.558081 10.908734 11.463046 10.764092 9.393860 34 H 8.949027 10.227608 10.601507 9.768821 8.423620 35 H 11.127269 12.144174 12.048418 10.909235 9.771303 36 H 6.254561 7.322579 7.308250 6.212417 4.915869 37 H 2.890859 4.223906 5.270428 5.303375 4.312585 38 H 1.085021 2.130235 3.386305 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873209 3.397792 2.148303 1.084273 42 H 8.332311 9.479955 9.588994 8.567819 7.283313 43 H 7.752662 9.001543 9.359730 8.547076 7.223014 31 32 33 34 35 31 C 0.000000 32 H 15.324754 0.000000 33 H 12.882003 4.161197 0.000000 34 H 11.987609 5.179310 3.795222 0.000000 35 H 13.250121 6.125729 7.317388 4.267364 0.000000 36 H 8.623897 6.781138 5.440294 4.512171 5.823058 37 H 6.602843 10.720908 7.276927 6.976251 10.038637 38 H 4.578918 12.514019 9.289905 8.868181 11.414851 39 H 2.669963 14.644892 11.630903 11.045437 13.114563 40 H 2.673773 13.294854 11.390211 10.282617 11.022829 41 H 4.598453 10.874439 8.956102 7.864977 8.906171 42 H 10.910569 4.576115 3.835806 4.516863 6.147814 43 H 10.733406 5.130623 2.774002 4.492687 7.246598 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612416 2.222041 0.000000 39 H 8.325705 4.670084 2.454651 0.000000 40 H 6.533278 6.328180 4.958126 4.301177 0.000000 41 H 4.100795 4.791589 4.297887 4.957766 2.483154 42 H 2.684042 7.111490 8.504005 10.413849 8.903920 43 H 3.328356 6.098909 7.712067 9.824563 9.077570 41 42 43 41 H 0.000000 42 H 6.540231 0.000000 43 H 6.705415 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179567 0.0584191 0.0553545 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3547320033 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= -0.000035 0.000020 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2478 2445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3190 995. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000315 -0.000000001 -0.000000035 2 9 -0.000000601 -0.000000194 0.000000275 3 9 -0.000000516 0.000000086 -0.000000087 4 8 -0.000000046 0.000000081 -0.000000079 5 1 -0.000000024 -0.000000016 0.000000022 6 7 -0.000000470 0.000000352 -0.000000354 7 7 -0.000000534 0.000000317 -0.000000301 8 7 -0.000000371 0.000000289 -0.000000292 9 7 0.000000202 -0.000000045 0.000000015 10 7 0.000000858 -0.000000326 0.000000280 11 6 -0.000000605 0.000000363 -0.000000344 12 6 -0.000000265 0.000000325 -0.000000320 13 6 -0.000000233 0.000000257 -0.000000255 14 6 -0.000000181 0.000000095 -0.000000074 15 6 -0.000000370 0.000000049 0.000000006 16 6 -0.000000387 -0.000000056 0.000000114 17 6 -0.000000573 -0.000000129 0.000000198 18 6 -0.000000707 -0.000000123 0.000000215 19 6 -0.000000665 -0.000000056 0.000000142 20 6 -0.000000504 0.000000026 0.000000056 21 6 -0.000000075 0.000000047 -0.000000036 22 6 0.000000135 0.000000007 -0.000000029 23 6 0.000000493 -0.000000080 0.000000024 24 6 0.000000384 -0.000000077 0.000000063 25 6 0.000000498 -0.000000129 0.000000098 26 6 0.000000704 -0.000000168 0.000000126 27 6 0.000000796 -0.000000180 0.000000169 28 6 0.000000682 -0.000000228 0.000000203 29 6 0.000000469 -0.000000225 0.000000207 30 6 0.000000381 -0.000000145 0.000000146 31 6 0.000000798 -0.000000309 0.000000180 32 1 -0.000000762 0.000000386 -0.000000353 33 1 -0.000000137 0.000000304 -0.000000324 34 1 -0.000000293 -0.000000054 0.000000091 35 1 -0.000000835 -0.000000192 0.000000304 36 1 -0.000000166 0.000000037 -0.000000040 37 1 0.000000642 -0.000000104 0.000000043 38 1 0.000000802 -0.000000157 0.000000080 39 1 0.000000966 -0.000000237 0.000000155 40 1 0.000000388 -0.000000231 0.000000201 41 1 0.000000221 -0.000000133 0.000000121 42 1 -0.000000322 0.000000270 -0.000000277 43 1 -0.000000093 0.000000304 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000966 RMS 0.000000340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000007 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 56 DE= -3.18D-11 DEPred=-1.27D-11 R= 2.50D+00 Trust test= 2.50D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00084 0.00332 0.00457 0.00489 0.00900 Eigenvalues --- 0.01237 0.01513 0.01545 0.01711 0.01797 Eigenvalues --- 0.01837 0.01888 0.01967 0.02033 0.02068 Eigenvalues --- 0.02075 0.02077 0.02138 0.02143 0.02172 Eigenvalues --- 0.02179 0.02188 0.02210 0.02216 0.02243 Eigenvalues --- 0.02299 0.02322 0.02432 0.02489 0.02512 Eigenvalues --- 0.02554 0.03457 0.04282 0.04782 0.04887 Eigenvalues --- 0.05504 0.06155 0.06413 0.07270 0.07416 Eigenvalues --- 0.07888 0.08218 0.09456 0.12679 0.12893 Eigenvalues --- 0.15561 0.15612 0.15814 0.15961 0.15979 Eigenvalues --- 0.15994 0.16002 0.16007 0.16018 0.16110 Eigenvalues --- 0.16240 0.16554 0.19231 0.20945 0.22038 Eigenvalues --- 0.22558 0.22956 0.23308 0.23396 0.23661 Eigenvalues --- 0.23883 0.24436 0.24614 0.24754 0.24904 Eigenvalues --- 0.25058 0.25199 0.25284 0.25859 0.25985 Eigenvalues --- 0.27323 0.28585 0.32050 0.33596 0.34252 Eigenvalues --- 0.34449 0.34711 0.34951 0.35242 0.35327 Eigenvalues --- 0.35368 0.35392 0.35459 0.35551 0.35725 Eigenvalues --- 0.35860 0.35957 0.36469 0.36874 0.39501 Eigenvalues --- 0.40413 0.40787 0.41023 0.41895 0.42474 Eigenvalues --- 0.43499 0.43837 0.44693 0.45527 0.45714 Eigenvalues --- 0.46259 0.46661 0.46847 0.47228 0.49015 Eigenvalues --- 0.49342 0.50970 0.51776 0.52437 0.52658 Eigenvalues --- 0.53102 0.54159 0.54700 0.55981 0.56963 Eigenvalues --- 0.60307 0.66575 1.26804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.73574392D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.39611424D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 0.00000 0.00000 0.00000 0.00000 3.35076 R2 3.20138 0.00000 0.00000 0.00000 0.00000 3.20138 R3 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R4 2.57242 -0.00000 0.00000 -0.00000 -0.00000 2.57242 R5 1.82558 -0.00000 0.00000 -0.00000 -0.00000 1.82558 R6 2.66225 -0.00000 0.00000 -0.00000 -0.00000 2.66225 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49008 0.00000 0.00000 0.00000 0.00000 2.49008 R9 2.55144 0.00000 0.00000 0.00000 0.00000 2.55144 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.54711 -0.00000 0.00000 -0.00000 -0.00000 2.54711 R12 2.71905 0.00000 0.00000 0.00000 0.00000 2.71905 R13 2.52795 -0.00000 0.00000 0.00000 0.00000 2.52795 R14 2.53803 0.00000 0.00000 0.00000 0.00000 2.53803 R15 2.19537 0.00000 0.00000 0.00000 0.00000 2.19537 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 R18 2.92134 0.00000 0.00000 0.00000 0.00000 2.92134 R19 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05668 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.96424 0.00000 0.00000 0.00000 0.00000 2.96424 R22 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R23 2.64200 -0.00000 0.00000 -0.00000 -0.00000 2.64200 R24 2.63671 -0.00000 0.00000 -0.00000 -0.00000 2.63671 R25 2.62124 0.00000 0.00000 0.00000 0.00000 2.62124 R26 2.04753 -0.00000 0.00000 -0.00000 -0.00000 2.04753 R27 2.64291 0.00000 0.00000 0.00000 0.00000 2.64291 R28 2.59548 0.00000 0.00000 0.00000 0.00000 2.59548 R29 2.05746 0.00000 0.00000 0.00000 0.00000 2.05746 R30 2.57703 -0.00000 0.00000 -0.00000 -0.00000 2.57703 R31 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R32 2.05032 -0.00000 0.00000 -0.00000 -0.00000 2.05032 R33 2.63812 0.00000 0.00000 0.00000 0.00000 2.63812 R34 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R35 2.78020 0.00000 0.00000 0.00000 0.00000 2.78020 R36 2.64706 0.00000 0.00000 0.00000 0.00000 2.64706 R37 2.64784 0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.61782 -0.00000 0.00000 -0.00000 -0.00000 2.61782 R39 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.64715 -0.00000 0.00000 -0.00000 -0.00000 2.64715 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.64753 -0.00000 0.00000 -0.00000 -0.00000 2.64753 R43 2.70212 -0.00000 0.00000 -0.00000 -0.00000 2.70212 R44 2.61723 -0.00000 0.00000 -0.00000 -0.00000 2.61723 R45 2.04977 -0.00000 0.00000 -0.00000 -0.00000 2.04977 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 A1 1.55421 0.00000 0.00000 0.00000 0.00000 1.55421 A2 1.89750 0.00000 0.00000 -0.00000 -0.00000 1.89750 A3 1.78653 0.00000 0.00000 -0.00000 -0.00000 1.78653 A4 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A5 1.91558 -0.00000 0.00000 -0.00000 -0.00000 1.91558 A6 2.10857 0.00000 0.00000 0.00000 0.00000 2.10857 A7 2.25807 0.00000 0.00000 0.00000 0.00000 2.25807 A8 1.95948 0.00000 0.00000 0.00000 0.00000 1.95948 A9 2.01256 -0.00000 0.00000 -0.00000 -0.00000 2.01256 A10 2.15028 0.00000 0.00000 0.00000 0.00000 2.15028 A11 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A12 1.92592 0.00000 0.00000 0.00000 0.00000 1.92592 A13 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A14 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96064 0.00000 0.00000 0.00000 0.00000 1.96064 A16 1.87629 -0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.91161 -0.00000 0.00000 -0.00000 -0.00000 1.91160 A18 1.91933 -0.00000 0.00000 -0.00000 -0.00000 1.91933 A19 1.88158 -0.00000 0.00000 -0.00000 -0.00000 1.88158 A20 1.91439 0.00000 0.00000 -0.00000 -0.00000 1.91439 A21 1.83800 -0.00000 0.00000 -0.00000 -0.00000 1.83800 A22 1.94668 0.00000 0.00000 0.00000 0.00000 1.94668 A23 1.95681 -0.00000 0.00000 -0.00000 -0.00000 1.95681 A24 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A25 1.95357 0.00000 0.00000 -0.00000 -0.00000 1.95357 A26 1.84219 0.00000 0.00000 0.00000 0.00000 1.84219 A27 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A28 2.11843 -0.00000 0.00000 -0.00000 -0.00000 2.11843 A29 2.07059 0.00000 0.00000 0.00000 0.00000 2.07059 A30 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A31 2.13261 0.00000 0.00000 -0.00000 -0.00000 2.13261 A32 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 A33 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 A34 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A35 2.12160 -0.00000 0.00000 -0.00000 -0.00000 2.12160 A36 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 A37 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A38 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A39 2.13241 0.00000 0.00000 0.00000 0.00000 2.13241 A40 2.06735 -0.00000 0.00000 0.00000 0.00000 2.06735 A41 2.11107 0.00000 0.00000 0.00000 0.00000 2.11107 A42 2.10378 0.00000 0.00000 -0.00000 -0.00000 2.10378 A43 2.23121 -0.00000 0.00000 -0.00000 -0.00000 2.23121 A44 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 A45 2.00785 0.00000 0.00000 0.00000 0.00000 2.00785 A46 1.96540 -0.00000 0.00000 -0.00000 -0.00000 1.96540 A47 2.18979 0.00000 0.00000 0.00000 0.00000 2.18979 A48 2.12684 0.00000 0.00000 0.00000 0.00000 2.12684 A49 1.94506 -0.00000 0.00000 -0.00000 -0.00000 1.94506 A50 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A51 2.23666 0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 2.00057 -0.00000 0.00000 -0.00000 -0.00000 2.00057 A53 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A54 2.19042 0.00000 0.00000 -0.00000 -0.00000 2.19042 A55 2.12452 0.00000 0.00000 -0.00000 -0.00000 2.12452 A56 2.08055 0.00000 0.00000 0.00000 0.00000 2.08055 A57 2.07811 -0.00000 0.00000 -0.00000 -0.00000 2.07811 A58 2.10668 -0.00000 0.00000 -0.00000 -0.00000 2.10668 A59 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A60 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 A61 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A62 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A63 2.09105 0.00000 0.00000 0.00000 0.00000 2.09105 A64 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A65 2.09307 -0.00000 0.00000 -0.00000 -0.00000 2.09307 A66 2.09641 -0.00000 0.00000 -0.00000 -0.00000 2.09641 A67 2.09100 0.00000 0.00000 0.00000 0.00000 2.09100 A68 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10627 -0.00000 0.00000 -0.00000 -0.00000 2.10627 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A73 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D4 3.12942 0.00000 0.00000 -0.00000 -0.00000 3.12942 D5 -2.88582 0.00000 0.00000 -0.00000 -0.00000 -2.88582 D6 -0.79290 -0.00000 0.00000 -0.00000 -0.00000 -0.79290 D7 1.26886 0.00000 0.00000 -0.00000 -0.00000 1.26886 D8 0.00295 -0.00000 0.00000 -0.00000 -0.00000 0.00295 D9 3.13751 -0.00000 0.00000 -0.00000 -0.00000 3.13751 D10 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00589 D11 3.13453 -0.00000 0.00000 -0.00000 -0.00000 3.13453 D12 -0.00483 0.00000 0.00000 0.00000 0.00000 -0.00483 D13 -3.10350 0.00000 0.00000 0.00000 0.00000 -3.10350 D14 0.00115 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D15 -3.13355 -0.00000 0.00000 -0.00000 -0.00000 -3.13355 D16 0.00713 -0.00000 0.00000 -0.00000 -0.00000 0.00713 D17 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D18 3.10104 -0.00000 0.00000 -0.00000 -0.00000 3.10104 D19 -0.03945 0.00000 0.00000 0.00000 0.00000 -0.03945 D20 1.78462 0.00000 0.00000 0.00000 0.00000 1.78462 D21 -0.32919 0.00000 0.00000 0.00000 0.00000 -0.32919 D22 -2.40820 0.00000 0.00000 0.00000 0.00000 -2.40820 D23 -1.30472 -0.00000 0.00000 0.00000 0.00000 -1.30472 D24 2.86466 -0.00000 0.00000 0.00000 0.00000 2.86466 D25 0.78565 -0.00000 0.00000 0.00000 0.00000 0.78565 D26 0.01000 0.00000 0.00000 0.00000 0.00000 0.01000 D27 -3.08264 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01228 0.00000 0.00000 0.00000 0.00000 -0.01228 D29 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D30 1.14398 0.00000 0.00000 -0.00000 -0.00000 1.14398 D31 -0.96065 -0.00000 0.00000 -0.00000 -0.00000 -0.96065 D32 -3.00859 -0.00000 0.00000 -0.00000 -0.00000 -3.00860 D33 -3.05028 0.00000 0.00000 -0.00000 -0.00000 -3.05028 D34 1.12827 -0.00000 0.00000 -0.00000 -0.00000 1.12827 D35 -0.91967 -0.00000 0.00000 -0.00000 -0.00000 -0.91967 D36 -0.96376 0.00000 0.00000 -0.00000 -0.00000 -0.96376 D37 -3.06839 -0.00000 0.00000 -0.00000 -0.00000 -3.06839 D38 1.16685 -0.00000 0.00000 -0.00000 -0.00000 1.16685 D39 -0.05642 -0.00000 0.00000 -0.00000 -0.00000 -0.05642 D40 -3.13172 0.00000 0.00000 -0.00000 -0.00000 -3.13172 D41 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 D42 -1.09328 -0.00000 0.00000 -0.00000 -0.00000 -1.09328 D43 -2.18576 0.00000 0.00000 -0.00000 -0.00000 -2.18576 D44 1.02213 0.00000 0.00000 -0.00000 -0.00000 1.02213 D45 0.09827 0.00000 0.00000 0.00000 0.00000 0.09828 D46 -3.02620 -0.00000 0.00000 0.00000 0.00000 -3.02620 D47 -1.96280 0.00000 0.00000 0.00000 0.00000 -1.96280 D48 1.19590 0.00000 0.00000 0.00000 0.00000 1.19590 D49 2.22107 0.00000 0.00000 0.00000 0.00000 2.22107 D50 -0.90340 0.00000 0.00000 0.00000 0.00000 -0.90340 D51 -3.10213 0.00000 0.00000 0.00000 0.00000 -3.10213 D52 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D53 -0.02502 0.00000 0.00000 0.00000 0.00000 -0.02502 D54 3.03977 0.00000 0.00000 0.00000 0.00000 3.03977 D55 0.06413 0.00000 0.00000 0.00000 0.00000 0.06413 D56 -3.12468 -0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01197 0.00000 0.00000 0.00000 0.00000 -3.01197 D58 0.08241 -0.00000 0.00000 -0.00000 -0.00000 0.08241 D59 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D60 -0.06776 0.00000 0.00000 0.00000 0.00000 -0.06776 D61 0.07526 0.00000 0.00000 0.00000 0.00000 0.07526 D62 -3.13550 0.00000 0.00000 0.00000 0.00000 -3.13550 D63 -3.10994 -0.00000 0.00000 -0.00000 -0.00000 -3.10994 D64 0.10789 0.00000 0.00000 -0.00000 -0.00000 0.10789 D65 0.10167 -0.00000 0.00000 -0.00000 -0.00000 0.10167 D66 -2.96368 -0.00000 0.00000 -0.00000 -0.00000 -2.96368 D67 -0.04347 -0.00000 0.00000 0.00000 0.00000 -0.04347 D68 3.01821 -0.00000 0.00000 0.00000 0.00000 3.01821 D69 3.04514 -0.00000 0.00000 -0.00000 -0.00000 3.04514 D70 -0.04804 0.00000 0.00000 0.00000 0.00000 -0.04804 D71 0.08354 0.00000 0.00000 -0.00000 -0.00000 0.08354 D72 -3.11354 0.00000 0.00000 -0.00000 -0.00000 -3.11354 D73 -3.07486 0.00000 0.00000 0.00000 0.00000 -3.07486 D74 0.01124 0.00000 0.00000 -0.00000 -0.00000 0.01124 D75 0.00900 -0.00000 0.00000 -0.00000 -0.00000 0.00900 D76 3.13835 -0.00000 0.00000 -0.00000 -0.00000 3.13835 D77 -3.12208 -0.00000 0.00000 0.00000 0.00000 -3.12208 D78 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D79 -3.05999 0.00000 0.00000 0.00000 0.00000 -3.05999 D80 0.08097 0.00000 0.00000 0.00000 0.00000 0.08097 D81 0.09444 0.00000 0.00000 0.00000 0.00000 0.09444 D82 -3.04779 0.00000 0.00000 0.00000 0.00000 -3.04778 D83 -3.13859 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01062 0.00000 0.00000 0.00000 0.00000 0.01062 D85 0.00363 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13034 0.00000 0.00000 0.00000 0.00000 -3.13034 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D89 -0.00331 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D90 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D91 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D92 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D93 3.13277 0.00000 0.00000 -0.00000 -0.00000 3.13277 D94 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D95 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00129 D96 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D97 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13763 D98 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D99 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D100 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D101 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D102 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D103 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D104 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D105 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D106 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 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=-3.959407D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190763 5.343901 7.724501 2 9 0 -0.329448 7.413395 1.480341 3 9 0 2.979694 10.161963 4.814411 4 8 0 2.742712 5.924900 5.047978 5 1 0 1.793278 5.749212 5.016852 6 7 0 5.123517 6.102792 1.592572 7 7 0 4.904818 8.157564 2.514438 8 7 0 4.748803 7.196861 3.450203 9 7 0 1.894989 7.712880 8.752999 10 7 0 -0.120241 9.175077 15.933936 11 6 0 5.127307 7.450661 1.422640 12 6 0 4.877236 5.981669 2.881368 13 6 0 4.435288 7.538673 4.812258 14 6 0 2.942116 7.316138 5.145048 15 6 0 2.031345 8.100123 4.136883 16 6 0 1.214604 7.398304 3.245242 17 6 0 0.449507 8.102251 2.327021 18 6 0 0.413392 9.500345 2.323219 19 6 0 1.258625 10.157745 3.183347 20 6 0 2.072200 9.492240 4.052196 21 6 0 2.592121 7.835283 6.479893 22 6 0 2.219598 7.112606 7.602423 23 6 0 1.741289 5.491677 9.351183 24 6 0 1.635964 6.830639 9.731971 25 6 0 1.261840 7.311126 11.071243 26 6 0 1.077491 6.430503 12.144861 27 6 0 0.721755 6.905797 13.396490 28 6 0 0.545357 8.281334 13.594106 29 6 0 0.730425 9.170811 12.527608 30 6 0 1.085677 8.685406 11.280073 31 6 0 0.178227 8.775241 14.884798 32 1 0 5.305167 7.926675 0.468054 33 1 0 4.782740 5.062423 3.441048 34 1 0 1.208766 6.315865 3.197530 35 1 0 -0.322777 10.007338 1.701601 36 1 0 2.609462 8.912071 6.611832 37 1 0 1.565892 4.610387 9.952669 38 1 0 1.217441 5.362494 12.014315 39 1 0 0.581459 6.219776 14.224723 40 1 0 0.593878 10.235467 12.683880 41 1 0 1.231376 9.364599 10.447535 42 1 0 4.695955 8.585615 4.955313 43 1 0 5.025393 6.916172 5.490394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044416 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793918 4.937795 4.250108 0.000000 5 H 2.766520 4.447739 4.573941 0.966053 0.000000 6 N 6.839409 5.609377 5.608306 4.199966 4.789697 7 N 6.513643 5.387086 3.607436 4.009778 4.663037 8 N 5.314757 5.451227 3.712498 2.862721 3.644887 9 N 2.599491 7.611134 4.763094 4.200320 4.221982 10 N 9.349518 14.562064 11.585654 11.715982 11.600899 11 C 7.264653 5.457188 4.844328 4.599709 5.189319 12 C 5.574928 5.578734 4.981182 3.041976 3.758340 13 C 4.282064 5.815503 3.000068 2.350456 3.197538 14 C 3.332841 4.913519 2.865215 1.408803 1.947182 15 C 4.526938 3.619690 2.368459 2.463276 2.521468 16 C 5.023666 2.345037 3.635333 2.784940 2.488568 17 C 6.306604 1.340956 4.102605 4.171720 3.818075 18 C 7.043360 2.370151 3.637263 5.062988 4.819828 19 C 6.683117 3.599119 2.371174 4.857606 4.804452 20 C 5.541534 4.087046 1.361266 3.763918 3.875386 21 C 2.813738 5.805952 2.887470 2.392200 2.670268 22 C 1.773148 6.638373 4.201111 2.865219 2.953941 23 C 1.694096 8.362482 6.627783 4.439381 4.342287 24 C 2.558931 8.502461 6.089805 4.897452 4.840101 25 C 3.991686 9.722554 7.087048 6.355653 6.275162 26 C 4.686114 10.801738 8.442610 7.307143 7.196181 27 C 6.063742 11.973191 9.452671 8.645466 8.526675 28 C 6.766694 12.176284 9.303000 9.133315 9.029853 29 C 6.312501 11.236278 8.095369 8.398220 8.321566 30 C 5.002896 9.982752 6.897268 7.014639 6.953407 31 C 8.191109 13.483020 10.544378 10.557654 10.447086 32 H 8.308204 5.747789 5.412500 5.616848 6.145427 33 H 5.014533 5.958684 5.580538 2.736386 3.448437 34 H 4.733127 2.553314 4.532434 2.435159 1.993158 35 H 8.021275 2.603371 4.540904 6.104241 5.796569 36 H 3.761008 6.100445 2.220366 3.374401 3.635079 37 H 2.427599 9.123020 7.695487 5.212373 5.070593 38 H 4.398887 10.842678 8.830574 7.153502 7.031758 39 H 6.753510 12.832526 10.480760 9.432423 9.299184 40 H 7.146531 11.590337 8.223507 9.028038 8.963725 41 H 4.949884 9.308810 5.951848 6.578061 6.548212 42 H 4.945007 6.221271 2.334584 3.301992 4.058879 43 H 3.936800 6.708359 3.895766 2.527644 3.468804 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017948 6.940926 6.044019 0.000000 10 N 15.575965 14.365566 13.544908 7.600331 0.000000 11 C 1.358544 1.319559 2.078147 8.015660 15.527012 12 C 1.317695 2.206788 1.347872 6.809328 14.336742 13 C 3.591906 2.425584 1.438860 4.691792 12.129403 14 C 4.341751 3.388260 2.480089 3.777723 11.368105 15 C 4.474861 3.300375 2.944824 4.634336 12.039739 16 C 4.437259 3.837738 3.545864 5.558531 12.881836 17 C 5.136499 4.459594 4.534888 6.598046 13.661029 18 C 5.853417 4.691752 5.037055 6.836097 13.625057 19 C 5.823281 4.212231 4.584690 6.115827 12.862521 20 C 5.181568 3.488522 3.577060 5.029421 12.086486 21 C 5.770217 4.601877 3.773311 2.380753 9.926273 22 C 6.750613 5.847216 4.862602 1.337732 8.896221 23 C 8.485810 7.990992 6.839178 2.305470 7.769516 24 C 8.884965 8.033612 7.020291 1.343067 6.858938 25 C 10.306204 9.338451 8.381660 2.436502 5.387972 26 C 11.306128 10.506009 9.469050 3.717193 4.829528 27 C 12.623503 11.725357 10.734545 4.856941 3.506740 28 C 13.028523 11.907110 11.033758 5.057763 2.591641 29 C 12.177315 10.895678 10.121418 4.210635 3.510944 30 C 10.808410 9.576054 8.771609 2.826110 4.832438 31 C 14.431950 13.256998 12.414967 6.455606 1.161741 32 H 2.150369 2.097922 3.120158 8.961882 16.437368 33 H 2.148338 3.233172 2.134727 6.601580 14.036574 34 H 4.236339 4.185603 3.656755 5.769383 13.120876 35 H 6.702201 5.604474 6.056180 7.739847 14.258087 36 H 6.277380 4.756740 4.185047 2.555998 9.717102 37 H 9.207344 8.891466 7.687836 3.342600 7.710707 38 H 11.154290 10.566779 9.443485 4.076710 5.629265 39 H 13.424426 12.632388 11.593607 5.821897 3.485341 40 H 12.673349 11.239193 10.571534 4.848522 3.492457 41 H 10.207768 8.825256 8.126133 2.457643 5.653617 42 H 4.201815 2.486910 2.048606 4.798906 12.003057 43 H 3.982993 3.226749 2.077900 4.591161 11.859501 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519507 0.000000 14 C 4.318504 3.263394 1.545909 0.000000 15 C 4.168201 3.763410 2.559355 1.568609 0.000000 16 C 4.316696 3.943872 3.584418 2.569108 1.398084 17 C 4.808772 4.940541 4.730800 3.843481 2.403709 18 C 5.218548 5.711262 5.120461 4.373548 2.804955 19 C 5.039354 5.533998 4.427649 3.841503 2.395858 20 C 4.518439 4.643616 3.158845 2.585827 1.395289 21 C 5.670178 4.648335 2.503248 1.474388 2.423697 22 C 6.838038 5.534475 3.588292 2.569465 3.608406 23 C 8.841071 7.206439 5.661243 4.739432 5.837554 24 C 9.034317 7.626097 5.704481 4.793913 5.750906 25 C 10.395040 9.050558 7.021215 6.159801 7.021396 26 C 11.506857 10.022566 8.140634 7.297847 8.235604 27 C 12.770233 11.344154 9.374429 8.554805 9.427712 28 C 13.031841 11.782037 9.633482 8.835307 9.574971 29 C 12.066972 10.973450 8.713008 7.926764 8.558214 30 C 10.725128 9.603352 7.373434 6.554372 7.229246 31 C 14.404084 13.189658 11.004897 10.228920 10.927374 32 H 1.081415 3.128938 4.447397 5.275513 4.920193 33 H 3.145850 1.080363 2.851798 3.372053 4.157160 34 H 4.448928 3.697204 3.809599 2.792467 2.177750 35 H 6.026428 6.681167 6.197554 5.455219 3.887153 36 H 5.950040 5.257986 2.908321 2.192970 2.668118 37 H 9.670172 7.927718 6.575113 5.685798 6.798401 38 H 11.481771 9.858407 8.182904 7.346976 8.379199 39 H 13.640863 12.131863 10.256022 9.445380 10.363512 40 H 12.454825 11.512220 9.164692 8.418474 8.926207 41 H 10.014499 9.054469 6.734643 5.936262 6.485613 42 H 3.735501 3.333863 1.088347 2.173367 2.829431 43 H 4.103985 2.775296 1.093435 2.149251 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398565 0.000000 19 C 2.760486 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542806 4.680642 4.979682 4.247265 2.984885 22 C 4.480699 5.651768 6.069075 5.452024 4.276505 23 C 6.418344 7.604120 8.199085 7.749022 6.647802 24 C 6.525139 7.606441 7.969417 7.355032 6.287628 25 C 7.826630 8.817436 9.057620 8.385831 7.394659 26 C 8.953137 9.978932 10.311625 9.707414 8.709473 27 C 10.175132 11.137269 11.377350 10.731807 9.789241 28 C 10.408008 11.268916 11.337385 10.602527 9.738871 29 C 9.462480 10.260248 10.214629 9.411070 8.586984 30 C 8.138290 8.994549 9.018942 8.231322 7.339374 31 C 11.766449 12.578723 12.584687 11.832267 11.020277 32 H 4.972389 5.202309 5.463290 5.359570 5.074361 33 H 4.269224 5.409114 6.327392 6.200653 5.229130 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395075 36 H 3.946017 4.866294 4.853967 3.889855 2.678990 37 H 7.272239 8.461083 9.135012 8.757357 7.674921 38 H 9.002287 10.096516 10.568142 10.048986 9.010036 39 H 11.060687 12.046428 12.346504 11.742152 10.789422 40 H 9.875358 10.575253 10.388276 9.524078 8.788846 41 H 7.465898 8.255155 8.166519 7.307411 6.451639 42 H 4.056336 5.017358 5.109305 4.174529 2.919192 43 H 4.449188 5.687921 6.162751 5.478941 4.174433 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802723 2.431944 0.000000 24 C 3.535471 2.226008 1.396034 0.000000 25 C 4.808834 3.604085 2.549288 1.471220 0.000000 26 C 6.029874 4.733225 3.021036 2.508793 1.400763 27 C 7.225062 5.988115 4.404963 3.777583 2.421313 28 C 7.416214 6.330030 5.216784 4.267321 2.796335 29 C 6.467179 5.541777 4.964630 3.756594 2.421122 30 C 5.102334 4.157474 3.788185 2.477822 1.401175 31 C 8.795046 7.743678 6.621620 5.697202 4.226234 32 H 6.596300 7.815539 9.876255 10.024196 11.364639 33 H 4.660702 5.299999 6.660659 7.252896 8.699039 34 H 3.872494 4.589080 6.231397 6.568592 7.936543 35 H 6.003876 7.047186 9.119630 8.855220 9.877791 36 H 1.084980 2.090774 4.467310 3.874961 4.925998 37 H 4.849048 3.494580 1.081306 2.232294 2.938987 38 H 6.215645 4.850979 2.717237 2.745852 2.165299 39 H 8.163027 6.880080 5.062284 4.655100 3.405642 40 H 6.945741 6.181945 5.909904 4.625210 3.405663 41 H 4.464596 3.760681 4.057280 2.663959 2.146320 42 H 2.704341 3.912708 6.134018 5.938009 7.128960 43 H 2.782927 3.517348 5.264999 5.430149 6.742863 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450572 1.429900 2.453109 3.718277 32 H 12.508381 13.754793 13.966919 12.957969 11.630973 33 H 9.558080 10.908733 11.463045 10.764092 9.393860 34 H 8.949028 10.227609 10.601508 9.768821 8.423620 35 H 11.127272 12.144177 12.048420 10.909236 9.771303 36 H 6.254561 7.322579 7.308250 6.212417 4.915869 37 H 2.890859 4.223906 5.270428 5.303375 4.312585 38 H 1.085021 2.130235 3.386305 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873209 3.397792 2.148303 1.084273 42 H 8.332311 9.479954 9.588994 8.567820 7.283314 43 H 7.752660 9.001542 9.359730 8.547077 7.223014 31 32 33 34 35 31 C 0.000000 32 H 15.324754 0.000000 33 H 12.882003 4.161197 0.000000 34 H 11.987609 5.179310 3.795222 0.000000 35 H 13.250122 6.125729 7.317388 4.267364 0.000000 36 H 8.623897 6.781138 5.440294 4.512171 5.823058 37 H 6.602843 10.720907 7.276926 6.976252 10.038638 38 H 4.578918 12.514018 9.289903 8.868183 11.414854 39 H 2.669963 14.644892 11.630902 11.045439 13.114566 40 H 2.673773 13.294855 11.390211 10.282616 11.022829 41 H 4.598452 10.874440 8.956103 7.864977 8.906170 42 H 10.910569 4.576115 3.835806 4.516863 6.147814 43 H 10.733405 5.130623 2.774002 4.492687 7.246598 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612415 2.222041 0.000000 39 H 8.325704 4.670084 2.454651 0.000000 40 H 6.533278 6.328179 4.958126 4.301177 0.000000 41 H 4.100796 4.791589 4.297887 4.957766 2.483154 42 H 2.684042 7.111490 8.504003 10.413848 8.903921 43 H 3.328356 6.098908 7.712065 9.824562 9.077571 41 42 43 41 H 0.000000 42 H 6.540232 0.000000 43 H 6.705416 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179567 0.0584191 0.0553545 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3547079003 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2653. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1967 719. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 89. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2444 2221. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 1 cycles NFock= 1 Conv=0.70D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000334 -0.000000028 -0.000000051 2 9 -0.000000577 -0.000000169 0.000000315 3 9 -0.000000458 0.000000134 -0.000000041 4 8 -0.000000020 0.000000093 -0.000000085 5 1 -0.000000052 -0.000000028 0.000000024 6 7 -0.000000419 0.000000366 -0.000000369 7 7 -0.000000602 0.000000306 -0.000000303 8 7 -0.000000322 0.000000321 -0.000000299 9 7 0.000000198 0.000000008 0.000000040 10 7 0.000000860 -0.000000324 0.000000274 11 6 -0.000000615 0.000000365 -0.000000327 12 6 -0.000000313 0.000000321 -0.000000318 13 6 -0.000000238 0.000000237 -0.000000273 14 6 -0.000000139 0.000000113 -0.000000153 15 6 -0.000000387 -0.000000024 0.000000004 16 6 -0.000000405 -0.000000041 0.000000091 17 6 -0.000000539 -0.000000065 0.000000208 18 6 -0.000000680 -0.000000069 0.000000287 19 6 -0.000000745 -0.000000237 0.000000064 20 6 -0.000000565 0.000000073 -0.000000027 21 6 -0.000000052 0.000000056 -0.000000095 22 6 0.000000108 -0.000000031 0.000000031 23 6 0.000000466 -0.000000086 0.000000041 24 6 0.000000398 -0.000000104 0.000000056 25 6 0.000000494 -0.000000137 0.000000101 26 6 0.000000657 -0.000000181 0.000000109 27 6 0.000000752 -0.000000243 0.000000137 28 6 0.000000686 -0.000000241 0.000000194 29 6 0.000000529 -0.000000182 0.000000180 30 6 0.000000434 -0.000000142 0.000000133 31 6 0.000000771 -0.000000274 0.000000275 32 1 -0.000000765 0.000000383 -0.000000346 33 1 -0.000000135 0.000000287 -0.000000318 34 1 -0.000000288 -0.000000049 0.000000098 35 1 -0.000000807 -0.000000220 0.000000339 36 1 -0.000000167 0.000000079 -0.000000026 37 1 0.000000637 -0.000000109 0.000000044 38 1 0.000000770 -0.000000162 0.000000072 39 1 0.000000931 -0.000000246 0.000000163 40 1 0.000000416 -0.000000205 0.000000215 41 1 0.000000255 -0.000000124 0.000000123 42 1 -0.000000320 0.000000282 -0.000000268 43 1 -0.000000086 0.000000295 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000931 RMS 0.000000340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000060 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 57 Trust test= 0.00D+00 RLast= 4.61D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00052 0.00365 0.00483 0.00551 0.00894 Eigenvalues --- 0.01239 0.01498 0.01546 0.01707 0.01797 Eigenvalues --- 0.01837 0.01858 0.01957 0.02033 0.02055 Eigenvalues --- 0.02073 0.02075 0.02138 0.02143 0.02159 Eigenvalues --- 0.02179 0.02186 0.02210 0.02216 0.02221 Eigenvalues --- 0.02304 0.02322 0.02443 0.02491 0.02512 Eigenvalues --- 0.02555 0.03452 0.04298 0.04799 0.04899 Eigenvalues --- 0.05509 0.06189 0.06415 0.07314 0.07511 Eigenvalues --- 0.07918 0.08218 0.09459 0.12677 0.12923 Eigenvalues --- 0.15575 0.15634 0.15813 0.15959 0.15982 Eigenvalues --- 0.15997 0.16002 0.16008 0.16022 0.16108 Eigenvalues --- 0.16243 0.16610 0.19316 0.20979 0.22038 Eigenvalues --- 0.22559 0.22954 0.23322 0.23414 0.23668 Eigenvalues --- 0.23888 0.24455 0.24621 0.24781 0.24904 Eigenvalues --- 0.25059 0.25198 0.25286 0.25859 0.25996 Eigenvalues --- 0.27364 0.28638 0.32055 0.33629 0.34245 Eigenvalues --- 0.34450 0.34708 0.34955 0.35245 0.35330 Eigenvalues --- 0.35369 0.35399 0.35460 0.35552 0.35727 Eigenvalues --- 0.35865 0.35965 0.36483 0.36842 0.39541 Eigenvalues --- 0.40598 0.40842 0.41013 0.41905 0.42476 Eigenvalues --- 0.43546 0.43832 0.44699 0.45529 0.45757 Eigenvalues --- 0.46285 0.46667 0.46847 0.47227 0.49069 Eigenvalues --- 0.49364 0.50971 0.51810 0.52437 0.52833 Eigenvalues --- 0.53320 0.54196 0.54707 0.56001 0.56976 Eigenvalues --- 0.60294 0.66588 1.26814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.08296261D-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: 0.00742 0.99258 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 0.00000 -0.00000 0.00000 -0.00000 3.35076 R2 3.20138 0.00000 -0.00000 0.00000 0.00000 3.20138 R3 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R4 2.57242 0.00000 0.00000 -0.00000 0.00000 2.57242 R5 1.82558 0.00000 0.00000 -0.00000 -0.00000 1.82558 R6 2.66225 -0.00000 0.00000 -0.00000 0.00000 2.66225 R7 2.56728 -0.00000 -0.00000 0.00000 0.00000 2.56728 R8 2.49008 0.00000 -0.00000 0.00000 -0.00000 2.49008 R9 2.55144 -0.00000 -0.00000 0.00000 0.00000 2.55144 R10 2.49361 -0.00000 -0.00000 0.00000 -0.00000 2.49361 R11 2.54711 -0.00000 0.00000 -0.00000 0.00000 2.54711 R12 2.71905 -0.00000 -0.00000 0.00000 -0.00000 2.71905 R13 2.52795 0.00000 -0.00000 -0.00000 -0.00000 2.52795 R14 2.53803 0.00000 -0.00000 0.00000 0.00000 2.53803 R15 2.19537 0.00000 -0.00000 0.00000 0.00000 2.19537 R16 2.04358 -0.00000 -0.00000 0.00000 -0.00000 2.04358 R17 2.04159 0.00000 0.00000 -0.00000 -0.00000 2.04159 R18 2.92134 -0.00000 -0.00000 0.00000 -0.00000 2.92134 R19 2.05668 0.00000 0.00000 -0.00000 -0.00000 2.05668 R20 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.96424 -0.00000 -0.00000 0.00000 0.00000 2.96424 R22 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R23 2.64200 -0.00000 0.00000 -0.00000 0.00000 2.64200 R24 2.63671 0.00000 0.00000 -0.00000 0.00000 2.63671 R25 2.62124 -0.00000 -0.00000 0.00000 -0.00000 2.62124 R26 2.04753 -0.00000 0.00000 -0.00000 0.00000 2.04753 R27 2.64291 -0.00000 -0.00000 0.00000 0.00000 2.64291 R28 2.59548 -0.00000 -0.00000 0.00000 -0.00000 2.59548 R29 2.05746 -0.00000 -0.00000 0.00000 -0.00000 2.05746 R30 2.57703 -0.00000 0.00000 -0.00000 -0.00000 2.57703 R31 2.61924 0.00000 0.00000 -0.00000 0.00000 2.61924 R32 2.05032 0.00000 0.00000 -0.00000 0.00000 2.05032 R33 2.63812 0.00000 -0.00000 0.00000 -0.00000 2.63812 R34 2.04337 0.00000 -0.00000 0.00000 -0.00000 2.04337 R35 2.78020 0.00000 -0.00000 0.00000 0.00000 2.78020 R36 2.64706 0.00000 -0.00000 0.00000 0.00000 2.64706 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.61782 0.00000 0.00000 -0.00000 -0.00000 2.61782 R39 2.05039 0.00000 -0.00000 0.00000 -0.00000 2.05039 R40 2.64715 0.00000 0.00000 -0.00000 0.00000 2.64715 R41 2.04953 0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.64753 0.00000 0.00000 -0.00000 -0.00000 2.64753 R43 2.70212 0.00000 0.00000 -0.00000 -0.00000 2.70212 R44 2.61723 0.00000 0.00000 -0.00000 -0.00000 2.61723 R45 2.04977 0.00000 0.00000 -0.00000 -0.00000 2.04977 R46 2.04898 0.00000 -0.00000 0.00000 -0.00000 2.04898 A1 1.55421 0.00000 -0.00000 0.00000 -0.00000 1.55421 A2 1.89750 0.00000 0.00000 0.00000 0.00000 1.89750 A3 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A4 1.78416 0.00000 -0.00000 0.00000 -0.00000 1.78416 A5 1.91558 0.00000 0.00000 -0.00000 -0.00000 1.91558 A6 2.10857 -0.00000 -0.00000 0.00000 -0.00000 2.10857 A7 2.25807 0.00000 -0.00000 0.00000 0.00000 2.25807 A8 1.95948 0.00000 -0.00000 0.00000 0.00000 1.95948 A9 2.01256 -0.00000 0.00000 -0.00000 0.00000 2.01256 A10 2.15028 0.00000 -0.00000 0.00000 0.00000 2.15028 A11 2.12032 -0.00000 -0.00000 0.00000 -0.00000 2.12032 A12 1.92592 -0.00000 -0.00000 0.00000 0.00000 1.92592 A13 2.21586 0.00000 0.00000 -0.00000 0.00000 2.21586 A14 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A15 1.96064 0.00000 -0.00000 0.00000 -0.00000 1.96064 A16 1.87629 -0.00000 0.00000 -0.00000 0.00000 1.87629 A17 1.91160 0.00000 0.00000 -0.00000 0.00000 1.91160 A18 1.91933 -0.00000 0.00000 0.00000 0.00000 1.91933 A19 1.88158 0.00000 0.00000 -0.00000 -0.00000 1.88158 A20 1.91439 0.00000 0.00000 -0.00000 -0.00000 1.91439 A21 1.83800 0.00000 0.00000 -0.00000 0.00000 1.83800 A22 1.94668 -0.00000 -0.00000 0.00000 -0.00000 1.94668 A23 1.95681 0.00000 0.00000 -0.00000 0.00000 1.95681 A24 1.92891 0.00000 0.00000 -0.00000 0.00000 1.92891 A25 1.95357 -0.00000 0.00000 0.00000 0.00000 1.95357 A26 1.84219 -0.00000 -0.00000 0.00000 -0.00000 1.84219 A27 2.09232 -0.00000 0.00000 -0.00000 0.00000 2.09232 A28 2.11843 0.00000 0.00000 -0.00000 0.00000 2.11843 A29 2.07059 -0.00000 -0.00000 0.00000 -0.00000 2.07059 A30 2.08248 0.00000 -0.00000 0.00000 -0.00000 2.08248 A31 2.13261 -0.00000 0.00000 0.00000 0.00000 2.13261 A32 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 A33 2.06880 -0.00000 -0.00000 0.00000 0.00000 2.06880 A34 2.09072 0.00000 -0.00000 0.00000 0.00000 2.09072 A35 2.12160 0.00000 0.00000 -0.00000 -0.00000 2.12160 A36 2.04979 -0.00000 0.00000 -0.00000 0.00000 2.04979 A37 2.07661 -0.00000 -0.00000 0.00000 -0.00000 2.07661 A38 2.15408 0.00000 -0.00000 0.00000 -0.00000 2.15408 A39 2.13241 0.00000 -0.00000 0.00000 -0.00000 2.13241 A40 2.06735 0.00000 -0.00000 0.00000 -0.00000 2.06735 A41 2.11107 0.00000 -0.00000 0.00000 0.00000 2.11107 A42 2.10378 -0.00000 0.00000 -0.00000 0.00000 2.10378 A43 2.23121 0.00000 0.00000 -0.00000 0.00000 2.23121 A44 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 A45 2.00785 -0.00000 -0.00000 0.00000 -0.00000 2.00785 A46 1.96540 -0.00000 0.00000 -0.00000 -0.00000 1.96540 A47 2.18979 0.00000 -0.00000 0.00000 0.00000 2.18979 A48 2.12684 -0.00000 -0.00000 0.00000 0.00000 2.12684 A49 1.94506 -0.00000 0.00000 -0.00000 0.00000 1.94506 A50 2.10141 0.00000 -0.00000 0.00000 -0.00000 2.10141 A51 2.23666 0.00000 0.00000 0.00000 0.00000 2.23666 A52 2.00057 0.00000 0.00000 -0.00000 -0.00000 2.00057 A53 2.09214 -0.00000 -0.00000 0.00000 -0.00000 2.09214 A54 2.19042 0.00000 0.00000 0.00000 0.00000 2.19042 A55 2.12452 0.00000 0.00000 0.00000 0.00000 2.12452 A56 2.08055 -0.00000 -0.00000 0.00000 -0.00000 2.08055 A57 2.07811 0.00000 0.00000 -0.00000 -0.00000 2.07811 A58 2.10668 -0.00000 0.00000 -0.00000 0.00000 2.10668 A59 2.10554 -0.00000 0.00000 -0.00000 0.00000 2.10554 A60 2.07094 0.00000 -0.00000 0.00000 -0.00000 2.07094 A61 2.09060 0.00000 -0.00000 0.00000 0.00000 2.09060 A62 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A63 2.09105 -0.00000 -0.00000 0.00000 0.00000 2.09105 A64 2.09371 -0.00000 -0.00000 0.00000 -0.00000 2.09371 A65 2.09307 0.00000 0.00000 -0.00000 0.00000 2.09307 A66 2.09641 -0.00000 0.00000 -0.00000 0.00000 2.09641 A67 2.09100 -0.00000 -0.00000 0.00000 0.00000 2.09100 A68 2.09076 0.00000 -0.00000 0.00000 0.00000 2.09076 A69 2.10142 0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10627 0.00000 0.00000 -0.00000 0.00000 2.10627 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10198 -0.00000 -0.00000 0.00000 -0.00000 2.10198 A73 3.14028 0.00000 -0.00000 0.00000 -0.00000 3.14028 A74 3.14139 -0.00000 0.00000 -0.00000 0.00000 3.14139 D1 -0.00416 0.00000 0.00000 -0.00000 0.00000 -0.00416 D2 3.08638 0.00000 0.00000 -0.00000 0.00000 3.08638 D3 -0.00258 -0.00000 -0.00000 0.00000 -0.00000 -0.00258 D4 3.12942 -0.00000 0.00000 0.00000 0.00000 3.12942 D5 -2.88582 -0.00000 0.00000 -0.00000 0.00000 -2.88582 D6 -0.79290 0.00000 0.00000 -0.00000 0.00000 -0.79290 D7 1.26886 -0.00000 0.00000 -0.00000 0.00000 1.26886 D8 0.00295 0.00000 0.00000 -0.00000 -0.00000 0.00295 D9 3.13751 0.00000 0.00000 -0.00000 0.00000 3.13751 D10 -0.00589 -0.00000 -0.00000 0.00000 -0.00000 -0.00589 D11 3.13453 0.00000 0.00000 -0.00000 0.00000 3.13453 D12 -0.00483 -0.00000 -0.00000 0.00000 -0.00000 -0.00483 D13 -3.10350 -0.00000 -0.00000 0.00000 -0.00000 -3.10350 D14 0.00114 -0.00000 0.00000 -0.00000 0.00000 0.00114 D15 -3.13355 0.00000 0.00000 -0.00000 0.00000 -3.13355 D16 0.00713 0.00000 0.00000 -0.00000 0.00000 0.00713 D17 -3.13336 -0.00000 0.00000 -0.00000 0.00000 -3.13336 D18 3.10104 0.00000 0.00000 -0.00000 0.00000 3.10104 D19 -0.03945 -0.00000 -0.00000 0.00000 -0.00000 -0.03945 D20 1.78462 -0.00000 -0.00000 0.00000 -0.00000 1.78462 D21 -0.32919 -0.00000 -0.00000 0.00000 -0.00000 -0.32919 D22 -2.40820 -0.00000 -0.00000 0.00000 -0.00000 -2.40820 D23 -1.30472 -0.00000 -0.00000 0.00000 -0.00000 -1.30472 D24 2.86466 -0.00000 -0.00000 -0.00000 -0.00000 2.86466 D25 0.78565 -0.00000 -0.00000 0.00000 -0.00000 0.78565 D26 0.01000 -0.00000 -0.00000 0.00000 -0.00000 0.01000 D27 -3.08264 -0.00000 -0.00000 0.00000 -0.00000 -3.08264 D28 -0.01228 0.00000 -0.00000 0.00000 0.00000 -0.01228 D29 3.14081 0.00000 -0.00000 -0.00000 -0.00000 3.14081 D30 1.14398 0.00000 0.00000 -0.00000 0.00000 1.14398 D31 -0.96065 0.00000 0.00000 -0.00000 0.00000 -0.96065 D32 -3.00860 0.00000 0.00000 -0.00000 0.00000 -3.00860 D33 -3.05028 -0.00000 0.00000 -0.00000 0.00000 -3.05028 D34 1.12827 0.00000 0.00000 -0.00000 0.00000 1.12827 D35 -0.91967 0.00000 0.00000 -0.00000 0.00000 -0.91967 D36 -0.96376 -0.00000 0.00000 -0.00000 0.00000 -0.96376 D37 -3.06839 0.00000 0.00000 -0.00000 0.00000 -3.06839 D38 1.16685 0.00000 0.00000 -0.00000 0.00000 1.16685 D39 -0.05642 -0.00000 0.00000 -0.00000 0.00000 -0.05642 D40 -3.13172 -0.00000 0.00000 -0.00000 0.00000 -3.13172 D41 1.98202 0.00000 0.00000 -0.00000 0.00000 1.98202 D42 -1.09328 0.00000 0.00000 -0.00000 0.00000 -1.09328 D43 -2.18576 0.00000 0.00000 -0.00000 0.00000 -2.18576 D44 1.02213 -0.00000 0.00000 -0.00000 0.00000 1.02213 D45 0.09828 -0.00000 -0.00000 0.00000 -0.00000 0.09828 D46 -3.02620 -0.00000 -0.00000 0.00000 -0.00000 -3.02620 D47 -1.96280 -0.00000 -0.00000 0.00000 -0.00000 -1.96280 D48 1.19590 -0.00000 -0.00000 0.00000 -0.00000 1.19590 D49 2.22107 -0.00000 -0.00000 0.00000 -0.00000 2.22107 D50 -0.90340 -0.00000 -0.00000 0.00000 -0.00000 -0.90340 D51 -3.10213 -0.00000 -0.00000 0.00000 -0.00000 -3.10213 D52 -0.03734 -0.00000 -0.00000 0.00000 -0.00000 -0.03734 D53 -0.02502 -0.00000 -0.00000 0.00000 0.00000 -0.02502 D54 3.03977 0.00000 -0.00000 0.00000 -0.00000 3.03977 D55 0.06413 0.00000 -0.00000 0.00000 0.00000 0.06413 D56 -3.12468 0.00000 0.00000 -0.00000 0.00000 -3.12468 D57 -3.01197 -0.00000 -0.00000 0.00000 0.00000 -3.01197 D58 0.08241 0.00000 0.00000 -0.00000 0.00000 0.08241 D59 -3.14018 0.00000 -0.00000 0.00000 0.00000 -3.14018 D60 -0.06776 -0.00000 -0.00000 0.00000 -0.00000 -0.06776 D61 0.07526 -0.00000 -0.00000 0.00000 0.00000 0.07526 D62 -3.13550 -0.00000 -0.00000 0.00000 -0.00000 -3.13550 D63 -3.10994 -0.00000 0.00000 -0.00000 0.00000 -3.10994 D64 0.10789 -0.00000 0.00000 -0.00000 0.00000 0.10789 D65 0.10167 0.00000 0.00000 -0.00000 0.00000 0.10167 D66 -2.96368 0.00000 0.00000 -0.00000 0.00000 -2.96368 D67 -0.04347 -0.00000 -0.00000 0.00000 -0.00000 -0.04347 D68 3.01821 -0.00000 -0.00000 -0.00000 -0.00000 3.01821 D69 3.04514 0.00000 0.00000 -0.00000 -0.00000 3.04514 D70 -0.04804 -0.00000 -0.00000 0.00000 -0.00000 -0.04804 D71 0.08354 -0.00000 0.00000 0.00000 0.00000 0.08354 D72 -3.11354 -0.00000 0.00000 0.00000 0.00000 -3.11354 D73 -3.07486 -0.00000 -0.00000 0.00000 -0.00000 -3.07486 D74 0.01124 -0.00000 0.00000 0.00000 0.00000 0.01124 D75 0.00900 0.00000 0.00000 -0.00000 -0.00000 0.00900 D76 3.13835 0.00000 0.00000 -0.00000 0.00000 3.13835 D77 -3.12208 0.00000 -0.00000 -0.00000 -0.00000 -3.12208 D78 0.00727 -0.00000 -0.00000 0.00000 -0.00000 0.00727 D79 -3.05999 -0.00000 -0.00000 0.00000 -0.00000 -3.05999 D80 0.08097 -0.00000 -0.00000 0.00000 -0.00000 0.08097 D81 0.09444 -0.00000 -0.00000 -0.00000 -0.00000 0.09444 D82 -3.04778 -0.00000 -0.00000 -0.00000 -0.00000 -3.04779 D83 -3.13859 0.00000 -0.00000 0.00000 -0.00000 -3.13859 D84 0.01062 -0.00000 -0.00000 0.00000 -0.00000 0.01062 D85 0.00364 0.00000 -0.00000 -0.00000 -0.00000 0.00363 D86 -3.13034 -0.00000 -0.00000 -0.00000 -0.00000 -3.13034 D87 3.13889 0.00000 0.00000 -0.00000 0.00000 3.13889 D88 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D89 -0.00332 0.00000 0.00000 -0.00000 0.00000 -0.00332 D90 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D91 -0.00135 -0.00000 -0.00000 0.00000 0.00000 -0.00135 D92 -3.14026 -0.00000 -0.00000 0.00000 -0.00000 -3.14026 D93 3.13277 0.00000 0.00000 0.00000 0.00000 3.13277 D94 -0.00613 0.00000 0.00000 0.00000 0.00000 -0.00613 D95 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00129 D96 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D97 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D98 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D99 0.00161 0.00000 -0.00000 -0.00000 -0.00000 0.00161 D100 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D101 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D102 -0.00051 0.00000 0.00000 -0.00000 0.00000 -0.00051 D103 0.00072 -0.00000 -0.00000 0.00000 -0.00000 0.00072 D104 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D105 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D106 0.00062 0.00000 -0.00000 -0.00000 -0.00000 0.00062 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 0.000001 0.000004 YES Predicted change in Energy=-2.227378D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190764 5.343901 7.724501 2 9 0 -0.329449 7.413394 1.480342 3 9 0 2.979694 10.161963 4.814411 4 8 0 2.742712 5.924900 5.047978 5 1 0 1.793279 5.749212 5.016852 6 7 0 5.123517 6.102792 1.592572 7 7 0 4.904818 8.157564 2.514438 8 7 0 4.748803 7.196861 3.450203 9 7 0 1.894989 7.712880 8.752999 10 7 0 -0.120241 9.175078 15.933936 11 6 0 5.127307 7.450661 1.422639 12 6 0 4.877236 5.981670 2.881367 13 6 0 4.435289 7.538673 4.812257 14 6 0 2.942117 7.316138 5.145048 15 6 0 2.031345 8.100122 4.136883 16 6 0 1.214604 7.398304 3.245242 17 6 0 0.449507 8.102250 2.327022 18 6 0 0.413391 9.500344 2.323220 19 6 0 1.258625 10.157744 3.183347 20 6 0 2.072200 9.492240 4.052196 21 6 0 2.592122 7.835283 6.479893 22 6 0 2.219599 7.112606 7.602423 23 6 0 1.741289 5.491677 9.351183 24 6 0 1.635964 6.830639 9.731971 25 6 0 1.261840 7.311126 11.071243 26 6 0 1.077488 6.430503 12.144861 27 6 0 0.721753 6.905797 13.396490 28 6 0 0.545357 8.281334 13.594106 29 6 0 0.730428 9.170812 12.527608 30 6 0 1.085679 8.685407 11.280073 31 6 0 0.178226 8.775242 14.884798 32 1 0 5.305167 7.926676 0.468054 33 1 0 4.782741 5.062424 3.441047 34 1 0 1.208766 6.315865 3.197531 35 1 0 -0.322779 10.007337 1.701602 36 1 0 2.609463 8.912071 6.611832 37 1 0 1.565893 4.610387 9.952669 38 1 0 1.217437 5.362494 12.014314 39 1 0 0.581454 6.219776 14.224721 40 1 0 0.593882 10.235467 12.683881 41 1 0 1.231380 9.364599 10.447536 42 1 0 4.695955 8.585615 4.955313 43 1 0 5.025394 6.916173 5.490394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044416 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793918 4.937795 4.250108 0.000000 5 H 2.766520 4.447739 4.573941 0.966053 0.000000 6 N 6.839409 5.609377 5.608306 4.199966 4.789697 7 N 6.513643 5.387086 3.607436 4.009778 4.663037 8 N 5.314757 5.451227 3.712498 2.862721 3.644887 9 N 2.599491 7.611133 4.763094 4.200320 4.221982 10 N 9.349518 14.562063 11.585654 11.715982 11.600899 11 C 7.264653 5.457188 4.844328 4.599709 5.189319 12 C 5.574928 5.578734 4.981182 3.041976 3.758340 13 C 4.282065 5.815503 3.000068 2.350456 3.197537 14 C 3.332841 4.913519 2.865215 1.408803 1.947182 15 C 4.526938 3.619690 2.368459 2.463276 2.521468 16 C 5.023666 2.345037 3.635333 2.784940 2.488568 17 C 6.306603 1.340956 4.102605 4.171720 3.818075 18 C 7.043360 2.370151 3.637263 5.062988 4.819828 19 C 6.683117 3.599119 2.371174 4.857606 4.804452 20 C 5.541534 4.087046 1.361266 3.763918 3.875386 21 C 2.813738 5.805952 2.887470 2.392200 2.670268 22 C 1.773148 6.638372 4.201111 2.865219 2.953941 23 C 1.694096 8.362481 6.627783 4.439381 4.342286 24 C 2.558931 8.502460 6.089805 4.897452 4.840101 25 C 3.991686 9.722553 7.087048 6.355653 6.275162 26 C 4.686114 10.801736 8.442611 7.307143 7.196181 27 C 6.063742 11.973189 9.452671 8.645466 8.526675 28 C 6.766694 12.176284 9.303000 9.133315 9.029853 29 C 6.312501 11.236278 8.095368 8.398220 8.321566 30 C 5.002896 9.982752 6.897268 7.014639 6.953408 31 C 8.191109 13.483019 10.544378 10.557654 10.447086 32 H 8.308204 5.747789 5.412500 5.616848 6.145427 33 H 5.014534 5.958684 5.580538 2.736386 3.448437 34 H 4.733127 2.553314 4.532434 2.435159 1.993158 35 H 8.021274 2.603371 4.540904 6.104241 5.796569 36 H 3.761008 6.100445 2.220366 3.374401 3.635079 37 H 2.427599 9.123020 7.695487 5.212373 5.070593 38 H 4.398887 10.842675 8.830575 7.153502 7.031758 39 H 6.753510 12.832524 10.480760 9.432423 9.299183 40 H 7.146531 11.590338 8.223507 9.028038 8.963726 41 H 4.949884 9.308811 5.951848 6.578061 6.548213 42 H 4.945007 6.221271 2.334584 3.301992 4.058879 43 H 3.936800 6.708359 3.895766 2.527644 3.468804 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017948 6.940926 6.044020 0.000000 10 N 15.575965 14.365566 13.544908 7.600331 0.000000 11 C 1.358544 1.319559 2.078147 8.015660 15.527012 12 C 1.317695 2.206788 1.347872 6.809328 14.336743 13 C 3.591906 2.425584 1.438860 4.691792 12.129403 14 C 4.341751 3.388260 2.480089 3.777723 11.368105 15 C 4.474861 3.300375 2.944824 4.634336 12.039739 16 C 4.437260 3.837738 3.545864 5.558531 12.881836 17 C 5.136499 4.459594 4.534888 6.598045 13.661028 18 C 5.853417 4.691752 5.037055 6.836097 13.625056 19 C 5.823281 4.212231 4.584690 6.115827 12.862520 20 C 5.181568 3.488522 3.577060 5.029421 12.086486 21 C 5.770217 4.601876 3.773311 2.380753 9.926273 22 C 6.750613 5.847216 4.862602 1.337732 8.896221 23 C 8.485810 7.990992 6.839178 2.305470 7.769516 24 C 8.884965 8.033612 7.020291 1.343067 6.858938 25 C 10.306204 9.338451 8.381660 2.436502 5.387973 26 C 11.306129 10.506010 9.469051 3.717193 4.829528 27 C 12.623503 11.725358 10.734546 4.856941 3.506740 28 C 13.028524 11.907110 11.033758 5.057763 2.591641 29 C 12.177315 10.895677 10.121418 4.210635 3.510944 30 C 10.808410 9.576054 8.771608 2.826110 4.832438 31 C 14.431950 13.256998 12.414968 6.455606 1.161741 32 H 2.150369 2.097922 3.120158 8.961882 16.437368 33 H 2.148338 3.233172 2.134727 6.601580 14.036575 34 H 4.236339 4.185603 3.656755 5.769383 13.120876 35 H 6.702201 5.604474 6.056180 7.739846 14.258086 36 H 6.277380 4.756740 4.185047 2.555998 9.717102 37 H 9.207344 8.891466 7.687836 3.342600 7.710708 38 H 11.154291 10.566780 9.443487 4.076710 5.629265 39 H 13.424427 12.632389 11.593608 5.821897 3.485341 40 H 12.673348 11.239192 10.571533 4.848522 3.492457 41 H 10.207768 8.825256 8.126132 2.457643 5.653617 42 H 4.201815 2.486910 2.048606 4.798906 12.003057 43 H 3.982993 3.226749 2.077900 4.591162 11.859502 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519507 0.000000 14 C 4.318504 3.263394 1.545909 0.000000 15 C 4.168201 3.763411 2.559355 1.568609 0.000000 16 C 4.316696 3.943873 3.584418 2.569108 1.398084 17 C 4.808772 4.940541 4.730800 3.843481 2.403709 18 C 5.218548 5.711262 5.120461 4.373548 2.804955 19 C 5.039354 5.533999 4.427649 3.841503 2.395858 20 C 4.518439 4.643616 3.158845 2.585827 1.395289 21 C 5.670178 4.648335 2.503248 1.474388 2.423697 22 C 6.838038 5.534475 3.588292 2.569465 3.608405 23 C 8.841071 7.206440 5.661243 4.739432 5.837554 24 C 9.034317 7.626097 5.704482 4.793913 5.750906 25 C 10.395040 9.050559 7.021215 6.159801 7.021396 26 C 11.506858 10.022567 8.140635 7.297847 8.235604 27 C 12.770234 11.344155 9.374429 8.554805 9.427712 28 C 13.031841 11.782037 9.633482 8.835307 9.574970 29 C 12.066971 10.973450 8.713008 7.926764 8.558214 30 C 10.725127 9.603351 7.373434 6.554372 7.229246 31 C 14.404084 13.189658 11.004897 10.228920 10.927374 32 H 1.081415 3.128938 4.447397 5.275513 4.920193 33 H 3.145850 1.080363 2.851798 3.372053 4.157160 34 H 4.448928 3.697204 3.809600 2.792467 2.177750 35 H 6.026429 6.681167 6.197554 5.455219 3.887153 36 H 5.950040 5.257986 2.908321 2.192970 2.668118 37 H 9.670172 7.927718 6.575114 5.685798 6.798401 38 H 11.481772 9.858408 8.182905 7.346976 8.379198 39 H 13.640864 12.131864 10.256023 9.445380 10.363511 40 H 12.454824 11.512219 9.164691 8.418474 8.926207 41 H 10.014498 9.054468 6.734642 5.936261 6.485614 42 H 3.735501 3.333863 1.088347 2.173367 2.829431 43 H 4.103985 2.775296 1.093435 2.149251 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398565 0.000000 19 C 2.760486 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542806 4.680642 4.979682 4.247265 2.984885 22 C 4.480699 5.651767 6.069074 5.452024 4.276505 23 C 6.418344 7.604119 8.199085 7.749022 6.647802 24 C 6.525139 7.606441 7.969417 7.355031 6.287628 25 C 7.826629 8.817435 9.057619 8.385831 7.394658 26 C 8.953136 9.978931 10.311624 9.707413 8.709472 27 C 10.175131 11.137268 11.377349 10.731807 9.789240 28 C 10.408008 11.268915 11.337384 10.602527 9.738870 29 C 9.462480 10.260248 10.214629 9.411070 8.586983 30 C 8.138290 8.994549 9.018942 8.231322 7.339374 31 C 11.766448 12.578722 12.584686 11.832266 11.020276 32 H 4.972389 5.202309 5.463290 5.359570 5.074361 33 H 4.269224 5.409114 6.327393 6.200653 5.229130 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395075 36 H 3.946017 4.866294 4.853967 3.889855 2.678990 37 H 7.272239 8.461082 9.135011 8.757357 7.674921 38 H 9.002286 10.096514 10.568141 10.048985 9.010036 39 H 11.060686 12.046426 12.346502 11.742151 10.789422 40 H 9.875358 10.575254 10.388276 9.524078 8.788845 41 H 7.465899 8.255156 8.166520 7.307412 6.451639 42 H 4.056336 5.017358 5.109305 4.174529 2.919192 43 H 4.449188 5.687921 6.162751 5.478941 4.174433 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802723 2.431944 0.000000 24 C 3.535471 2.226008 1.396034 0.000000 25 C 4.808834 3.604085 2.549288 1.471220 0.000000 26 C 6.029874 4.733226 3.021036 2.508793 1.400763 27 C 7.225063 5.988115 4.404963 3.777583 2.421313 28 C 7.416214 6.330030 5.216784 4.267321 2.796335 29 C 6.467179 5.541777 4.964630 3.756594 2.421122 30 C 5.102334 4.157474 3.788185 2.477822 1.401175 31 C 8.795046 7.743678 6.621620 5.697202 4.226234 32 H 6.596300 7.815539 9.876255 10.024196 11.364639 33 H 4.660702 5.299999 6.660660 7.252896 8.699040 34 H 3.872494 4.589079 6.231396 6.568591 7.936543 35 H 6.003876 7.047186 9.119629 8.855219 9.877791 36 H 1.084980 2.090774 4.467310 3.874961 4.925998 37 H 4.849048 3.494580 1.081306 2.232294 2.938987 38 H 6.215646 4.850980 2.717237 2.745852 2.165299 39 H 8.163027 6.880080 5.062284 4.655100 3.405642 40 H 6.945741 6.181944 5.909904 4.625210 3.405663 41 H 4.464596 3.760681 4.057280 2.663959 2.146320 42 H 2.704341 3.912709 6.134018 5.938009 7.128961 43 H 2.782927 3.517348 5.265000 5.430149 6.742863 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450572 1.429900 2.453109 3.718277 32 H 12.508382 13.754793 13.966919 12.957969 11.630972 33 H 9.558080 10.908734 11.463045 10.764092 9.393860 34 H 8.949027 10.227608 10.601507 9.768821 8.423620 35 H 11.127270 12.144175 12.048419 10.909236 9.771303 36 H 6.254561 7.322579 7.308250 6.212417 4.915869 37 H 2.890859 4.223906 5.270428 5.303375 4.312586 38 H 1.085021 2.130235 3.386305 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873209 3.397792 2.148303 1.084273 42 H 8.332311 9.479955 9.588994 8.567819 7.283313 43 H 7.752661 9.001543 9.359730 8.547076 7.223014 31 32 33 34 35 31 C 0.000000 32 H 15.324754 0.000000 33 H 12.882003 4.161197 0.000000 34 H 11.987609 5.179310 3.795222 0.000000 35 H 13.250121 6.125729 7.317388 4.267364 0.000000 36 H 8.623897 6.781138 5.440294 4.512171 5.823058 37 H 6.602843 10.720907 7.276926 6.976251 10.038638 38 H 4.578918 12.514019 9.289905 8.868182 11.414852 39 H 2.669963 14.644892 11.630903 11.045437 13.114563 40 H 2.673773 13.294855 11.390211 10.282617 11.022829 41 H 4.598452 10.874439 8.956102 7.864977 8.906171 42 H 10.910569 4.576115 3.835806 4.516863 6.147814 43 H 10.733406 5.130623 2.774002 4.492687 7.246598 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612416 2.222041 0.000000 39 H 8.325705 4.670084 2.454650 0.000000 40 H 6.533278 6.328180 4.958126 4.301177 0.000000 41 H 4.100795 4.791589 4.297887 4.957766 2.483154 42 H 2.684042 7.111490 8.504005 10.413849 8.903920 43 H 3.328356 6.098909 7.712067 9.824563 9.077570 41 42 43 41 H 0.000000 42 H 6.540231 0.000000 43 H 6.705415 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179567 0.0584191 0.0553545 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3547155701 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.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= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2669 2457. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3304 3194. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000322 -0.000000011 -0.000000031 2 9 -0.000000591 -0.000000186 0.000000285 3 9 -0.000000480 0.000000120 -0.000000046 4 8 -0.000000039 0.000000086 -0.000000083 5 1 -0.000000036 -0.000000022 0.000000021 6 7 -0.000000435 0.000000357 -0.000000356 7 7 -0.000000567 0.000000318 -0.000000304 8 7 -0.000000336 0.000000307 -0.000000300 9 7 0.000000196 -0.000000030 0.000000026 10 7 0.000000861 -0.000000329 0.000000272 11 6 -0.000000608 0.000000359 -0.000000329 12 6 -0.000000316 0.000000320 -0.000000322 13 6 -0.000000232 0.000000247 -0.000000259 14 6 -0.000000168 0.000000112 -0.000000102 15 6 -0.000000377 -0.000000012 0.000000012 16 6 -0.000000390 -0.000000046 0.000000110 17 6 -0.000000556 -0.000000102 0.000000208 18 6 -0.000000706 -0.000000121 0.000000233 19 6 -0.000000707 -0.000000076 0.000000101 20 6 -0.000000521 0.000000014 0.000000013 21 6 -0.000000068 0.000000046 -0.000000057 22 6 0.000000121 -0.000000007 -0.000000000 23 6 0.000000482 -0.000000082 0.000000021 24 6 0.000000403 -0.000000083 0.000000050 25 6 0.000000497 -0.000000134 0.000000102 26 6 0.000000708 -0.000000175 0.000000122 27 6 0.000000803 -0.000000209 0.000000157 28 6 0.000000683 -0.000000235 0.000000200 29 6 0.000000471 -0.000000207 0.000000186 30 6 0.000000380 -0.000000145 0.000000128 31 6 0.000000782 -0.000000287 0.000000234 32 1 -0.000000761 0.000000385 -0.000000349 33 1 -0.000000139 0.000000295 -0.000000321 34 1 -0.000000292 -0.000000051 0.000000095 35 1 -0.000000821 -0.000000199 0.000000314 36 1 -0.000000167 0.000000052 -0.000000033 37 1 0.000000641 -0.000000098 0.000000038 38 1 0.000000804 -0.000000153 0.000000080 39 1 0.000000968 -0.000000240 0.000000162 40 1 0.000000384 -0.000000219 0.000000203 41 1 0.000000220 -0.000000132 0.000000120 42 1 -0.000000320 0.000000276 -0.000000274 43 1 -0.000000091 0.000000302 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000968 RMS 0.000000340 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 0.000000007 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 58 DE= -1.96D-11 DEPred=-2.23D-12 R= 8.78D+00 Trust test= 8.78D+00 RLast= 4.34D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00071 0.00365 0.00456 0.00490 0.00868 Eigenvalues --- 0.01221 0.01514 0.01545 0.01708 0.01797 Eigenvalues --- 0.01829 0.01890 0.01910 0.02031 0.02068 Eigenvalues --- 0.02075 0.02096 0.02138 0.02143 0.02172 Eigenvalues --- 0.02179 0.02188 0.02210 0.02216 0.02259 Eigenvalues --- 0.02301 0.02324 0.02437 0.02489 0.02512 Eigenvalues --- 0.02551 0.03451 0.04286 0.04791 0.04897 Eigenvalues --- 0.05503 0.06174 0.06414 0.07217 0.07414 Eigenvalues --- 0.07893 0.08217 0.09436 0.12638 0.12900 Eigenvalues --- 0.15539 0.15599 0.15757 0.15951 0.15980 Eigenvalues --- 0.15997 0.16002 0.16008 0.16018 0.16107 Eigenvalues --- 0.16242 0.16602 0.19255 0.20888 0.22032 Eigenvalues --- 0.22583 0.22932 0.23262 0.23348 0.23655 Eigenvalues --- 0.23878 0.24447 0.24599 0.24716 0.24899 Eigenvalues --- 0.25056 0.25189 0.25291 0.25860 0.25998 Eigenvalues --- 0.27211 0.28614 0.32060 0.33596 0.34145 Eigenvalues --- 0.34373 0.34713 0.34954 0.35242 0.35325 Eigenvalues --- 0.35367 0.35390 0.35459 0.35552 0.35722 Eigenvalues --- 0.35860 0.35955 0.36399 0.36808 0.39290 Eigenvalues --- 0.40410 0.40656 0.41009 0.41898 0.42476 Eigenvalues --- 0.43545 0.43831 0.44639 0.45499 0.45695 Eigenvalues --- 0.46261 0.46658 0.46829 0.47240 0.48954 Eigenvalues --- 0.49368 0.51043 0.51747 0.52440 0.52536 Eigenvalues --- 0.52975 0.54125 0.54660 0.56015 0.56940 Eigenvalues --- 0.60250 0.66306 1.26803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-6.52517077D-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: 0.92960 0.07040 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 0.00000 0.00000 0.00000 0.00000 3.35076 R2 3.20138 0.00000 -0.00000 0.00000 0.00000 3.20138 R3 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R4 2.57242 0.00000 -0.00000 0.00000 0.00000 2.57242 R5 1.82558 0.00000 0.00000 0.00000 0.00000 1.82558 R6 2.66225 -0.00000 -0.00000 -0.00000 -0.00000 2.66225 R7 2.56728 -0.00000 -0.00000 -0.00000 -0.00000 2.56728 R8 2.49008 0.00000 0.00000 0.00000 0.00000 2.49008 R9 2.55144 -0.00000 -0.00000 -0.00000 -0.00000 2.55144 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.54711 0.00000 -0.00000 -0.00000 -0.00000 2.54711 R12 2.71905 -0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.52795 0.00000 0.00000 -0.00000 -0.00000 2.52795 R14 2.53803 0.00000 -0.00000 0.00000 0.00000 2.53803 R15 2.19537 -0.00000 -0.00000 -0.00000 -0.00000 2.19537 R16 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04358 R17 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R18 2.92134 -0.00000 0.00000 -0.00000 -0.00000 2.92134 R19 2.05668 -0.00000 0.00000 0.00000 0.00000 2.05668 R20 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R21 2.96424 -0.00000 -0.00000 -0.00000 -0.00000 2.96424 R22 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R23 2.64200 -0.00000 -0.00000 -0.00000 -0.00000 2.64200 R24 2.63671 0.00000 -0.00000 0.00000 0.00000 2.63671 R25 2.62124 -0.00000 0.00000 -0.00000 -0.00000 2.62124 R26 2.04753 -0.00000 -0.00000 -0.00000 -0.00000 2.04753 R27 2.64291 -0.00000 -0.00000 -0.00000 -0.00000 2.64291 R28 2.59548 -0.00000 0.00000 -0.00000 -0.00000 2.59548 R29 2.05746 -0.00000 0.00000 -0.00000 -0.00000 2.05746 R30 2.57703 0.00000 0.00000 -0.00000 -0.00000 2.57703 R31 2.61924 0.00000 -0.00000 0.00000 0.00000 2.61924 R32 2.05032 0.00000 -0.00000 0.00000 0.00000 2.05032 R33 2.63812 0.00000 0.00000 0.00000 0.00000 2.63812 R34 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R35 2.78020 0.00000 -0.00000 0.00000 0.00000 2.78020 R36 2.64706 0.00000 -0.00000 0.00000 0.00000 2.64706 R37 2.64784 0.00000 -0.00000 0.00000 0.00000 2.64784 R38 2.61782 0.00000 0.00000 0.00000 0.00000 2.61782 R39 2.05039 0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.64715 0.00000 -0.00000 0.00000 0.00000 2.64715 R41 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R42 2.64753 0.00000 0.00000 0.00000 0.00000 2.64753 R43 2.70212 -0.00000 0.00000 -0.00000 -0.00000 2.70212 R44 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R45 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 A1 1.55421 0.00000 0.00000 -0.00000 -0.00000 1.55421 A2 1.89750 0.00000 -0.00000 0.00000 0.00000 1.89750 A3 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A4 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A5 1.91558 0.00000 0.00000 0.00000 0.00000 1.91558 A6 2.10857 0.00000 0.00000 -0.00000 -0.00000 2.10857 A7 2.25807 -0.00000 -0.00000 -0.00000 -0.00000 2.25807 A8 1.95948 -0.00000 -0.00000 -0.00000 -0.00000 1.95948 A9 2.01256 0.00000 -0.00000 0.00000 0.00000 2.01256 A10 2.15028 -0.00000 -0.00000 -0.00000 -0.00000 2.15028 A11 2.12032 -0.00000 0.00000 0.00000 0.00000 2.12032 A12 1.92592 -0.00000 -0.00000 -0.00000 -0.00000 1.92592 A13 2.21586 -0.00000 -0.00000 -0.00000 -0.00000 2.21586 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87629 0.00000 -0.00000 0.00000 0.00000 1.87629 A17 1.91160 0.00000 -0.00000 0.00000 0.00000 1.91161 A18 1.91933 0.00000 -0.00000 0.00000 0.00000 1.91933 A19 1.88158 0.00000 0.00000 0.00000 0.00000 1.88158 A20 1.91439 -0.00000 0.00000 -0.00000 -0.00000 1.91439 A21 1.83800 -0.00000 -0.00000 -0.00000 -0.00000 1.83800 A22 1.94668 0.00000 0.00000 -0.00000 -0.00000 1.94668 A23 1.95681 -0.00000 -0.00000 0.00000 0.00000 1.95681 A24 1.92891 -0.00000 -0.00000 0.00000 0.00000 1.92891 A25 1.95357 0.00000 -0.00000 0.00000 0.00000 1.95357 A26 1.84219 -0.00000 0.00000 -0.00000 -0.00000 1.84219 A27 2.09232 0.00000 -0.00000 0.00000 0.00000 2.09232 A28 2.11843 -0.00000 -0.00000 0.00000 0.00000 2.11843 A29 2.07059 -0.00000 0.00000 -0.00000 -0.00000 2.07059 A30 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A31 2.13261 0.00000 -0.00000 0.00000 0.00000 2.13261 A32 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 A33 2.06880 -0.00000 -0.00000 -0.00000 -0.00000 2.06880 A34 2.09072 -0.00000 -0.00000 -0.00000 -0.00000 2.09072 A35 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A36 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 A37 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 A38 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A39 2.13241 0.00000 0.00000 0.00000 0.00000 2.13241 A40 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 A41 2.11107 0.00000 -0.00000 0.00000 0.00000 2.11107 A42 2.10378 -0.00000 -0.00000 -0.00000 -0.00000 2.10378 A43 2.23121 0.00000 -0.00000 0.00000 0.00000 2.23121 A44 2.04401 -0.00000 0.00000 -0.00000 -0.00000 2.04401 A45 2.00785 -0.00000 0.00000 -0.00000 -0.00000 2.00785 A46 1.96540 0.00000 0.00000 0.00000 0.00000 1.96540 A47 2.18979 0.00000 -0.00000 0.00000 0.00000 2.18979 A48 2.12684 -0.00000 -0.00000 -0.00000 -0.00000 2.12684 A49 1.94506 -0.00000 -0.00000 -0.00000 -0.00000 1.94506 A50 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A51 2.23666 0.00000 -0.00000 0.00000 0.00000 2.23666 A52 2.00057 0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A54 2.19042 0.00000 -0.00000 0.00000 0.00000 2.19042 A55 2.12452 0.00000 -0.00000 0.00000 0.00000 2.12452 A56 2.08055 -0.00000 0.00000 -0.00000 -0.00000 2.08055 A57 2.07811 0.00000 0.00000 0.00000 0.00000 2.07811 A58 2.10668 -0.00000 -0.00000 -0.00000 -0.00000 2.10668 A59 2.10554 -0.00000 -0.00000 -0.00000 -0.00000 2.10554 A60 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 A61 2.09060 0.00000 -0.00000 0.00000 0.00000 2.09060 A62 2.10153 -0.00000 0.00000 -0.00000 -0.00000 2.10153 A63 2.09105 0.00000 -0.00000 0.00000 0.00000 2.09105 A64 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A65 2.09307 0.00000 -0.00000 0.00000 0.00000 2.09307 A66 2.09641 0.00000 -0.00000 -0.00000 -0.00000 2.09641 A67 2.09100 0.00000 -0.00000 0.00000 0.00000 2.09100 A68 2.09076 0.00000 -0.00000 0.00000 0.00000 2.09076 A69 2.10142 -0.00000 0.00000 -0.00000 -0.00000 2.10142 A70 2.10627 -0.00000 -0.00000 -0.00000 -0.00000 2.10627 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A73 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A74 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D1 -0.00416 -0.00000 -0.00000 0.00000 0.00000 -0.00416 D2 3.08638 -0.00000 -0.00000 0.00000 0.00000 3.08638 D3 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D4 3.12942 0.00000 -0.00000 -0.00000 -0.00000 3.12942 D5 -2.88582 0.00000 -0.00000 0.00000 0.00000 -2.88582 D6 -0.79290 -0.00000 -0.00000 0.00000 0.00000 -0.79290 D7 1.26886 0.00000 -0.00000 0.00000 0.00000 1.26886 D8 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D9 3.13751 0.00000 -0.00000 0.00000 0.00000 3.13751 D10 -0.00589 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D11 3.13453 0.00000 -0.00000 0.00000 0.00000 3.13453 D12 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D13 -3.10350 -0.00000 0.00000 -0.00000 -0.00000 -3.10350 D14 0.00114 0.00000 -0.00000 0.00000 0.00000 0.00114 D15 -3.13355 0.00000 -0.00000 0.00000 0.00000 -3.13355 D16 0.00713 0.00000 -0.00000 0.00000 0.00000 0.00713 D17 -3.13336 0.00000 -0.00000 0.00000 0.00000 -3.13336 D18 3.10104 0.00000 -0.00000 0.00000 0.00000 3.10104 D19 -0.03945 -0.00000 0.00000 -0.00000 -0.00000 -0.03945 D20 1.78462 0.00000 0.00000 -0.00000 -0.00000 1.78462 D21 -0.32919 -0.00000 0.00000 -0.00000 -0.00000 -0.32919 D22 -2.40820 -0.00000 0.00000 -0.00000 -0.00000 -2.40821 D23 -1.30472 0.00000 0.00000 -0.00000 -0.00000 -1.30472 D24 2.86466 0.00000 0.00000 -0.00000 -0.00000 2.86466 D25 0.78565 0.00000 0.00000 -0.00000 -0.00000 0.78565 D26 0.01000 0.00000 0.00000 -0.00000 -0.00000 0.01000 D27 -3.08264 0.00000 0.00000 -0.00000 -0.00000 -3.08264 D28 -0.01228 -0.00000 -0.00000 -0.00000 -0.00000 -0.01228 D29 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D30 1.14398 0.00000 -0.00000 0.00000 0.00000 1.14398 D31 -0.96065 -0.00000 -0.00000 0.00000 0.00000 -0.96065 D32 -3.00860 -0.00000 -0.00000 0.00000 0.00000 -3.00859 D33 -3.05028 0.00000 -0.00000 0.00000 0.00000 -3.05028 D34 1.12827 -0.00000 -0.00000 0.00000 0.00000 1.12827 D35 -0.91967 -0.00000 -0.00000 0.00000 0.00000 -0.91967 D36 -0.96376 0.00000 -0.00000 0.00000 0.00000 -0.96376 D37 -3.06839 0.00000 -0.00000 0.00000 0.00000 -3.06839 D38 1.16685 0.00000 -0.00000 0.00000 0.00000 1.16685 D39 -0.05642 0.00000 -0.00000 0.00000 0.00000 -0.05642 D40 -3.13172 0.00000 -0.00000 0.00000 0.00000 -3.13172 D41 1.98202 -0.00000 -0.00000 0.00000 0.00000 1.98202 D42 -1.09328 -0.00000 -0.00000 0.00000 0.00000 -1.09328 D43 -2.18576 -0.00000 -0.00000 0.00000 0.00000 -2.18576 D44 1.02213 0.00000 -0.00000 0.00000 0.00000 1.02213 D45 0.09828 0.00000 0.00000 -0.00000 -0.00000 0.09827 D46 -3.02620 0.00000 0.00000 -0.00000 -0.00000 -3.02620 D47 -1.96280 0.00000 0.00000 -0.00000 -0.00000 -1.96280 D48 1.19590 0.00000 0.00000 -0.00000 -0.00000 1.19590 D49 2.22107 0.00000 0.00000 -0.00000 -0.00000 2.22107 D50 -0.90340 0.00000 0.00000 -0.00000 -0.00000 -0.90340 D51 -3.10213 0.00000 0.00000 -0.00000 -0.00000 -3.10213 D52 -0.03734 0.00000 0.00000 -0.00000 -0.00000 -0.03734 D53 -0.02502 -0.00000 -0.00000 -0.00000 -0.00000 -0.02502 D54 3.03977 -0.00000 0.00000 -0.00000 -0.00000 3.03977 D55 0.06413 -0.00000 -0.00000 0.00000 0.00000 0.06413 D56 -3.12468 -0.00000 -0.00000 0.00000 0.00000 -3.12468 D57 -3.01197 -0.00000 -0.00000 -0.00000 -0.00000 -3.01197 D58 0.08241 0.00000 -0.00000 0.00000 0.00000 0.08241 D59 -3.14018 -0.00000 -0.00000 0.00000 0.00000 -3.14018 D60 -0.06776 -0.00000 0.00000 -0.00000 -0.00000 -0.06776 D61 0.07526 0.00000 -0.00000 0.00000 0.00000 0.07526 D62 -3.13550 -0.00000 0.00000 -0.00000 -0.00000 -3.13550 D63 -3.10994 0.00000 -0.00000 0.00000 0.00000 -3.10994 D64 0.10789 -0.00000 -0.00000 0.00000 0.00000 0.10789 D65 0.10167 0.00000 -0.00000 0.00000 0.00000 0.10167 D66 -2.96368 -0.00000 -0.00000 0.00000 0.00000 -2.96368 D67 -0.04347 -0.00000 0.00000 -0.00000 -0.00000 -0.04347 D68 3.01821 0.00000 0.00000 -0.00000 -0.00000 3.01821 D69 3.04514 0.00000 0.00000 0.00000 0.00000 3.04514 D70 -0.04804 -0.00000 0.00000 -0.00000 -0.00000 -0.04804 D71 0.08354 0.00000 -0.00000 0.00000 0.00000 0.08354 D72 -3.11354 0.00000 -0.00000 0.00000 0.00000 -3.11354 D73 -3.07486 0.00000 0.00000 -0.00000 -0.00000 -3.07486 D74 0.01124 0.00000 -0.00000 0.00000 0.00000 0.01124 D75 0.00900 -0.00000 0.00000 0.00000 0.00000 0.00900 D76 3.13835 -0.00000 -0.00000 0.00000 -0.00000 3.13835 D77 -3.12208 0.00000 0.00000 0.00000 0.00000 -3.12208 D78 0.00727 0.00000 0.00000 -0.00000 -0.00000 0.00727 D79 -3.05999 0.00000 0.00000 0.00000 0.00000 -3.05999 D80 0.08097 0.00000 0.00000 0.00000 0.00000 0.08097 D81 0.09444 0.00000 0.00000 0.00000 0.00000 0.09444 D82 -3.04779 0.00000 0.00000 0.00000 0.00000 -3.04779 D83 -3.13859 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01062 0.00000 0.00000 0.00000 0.00000 0.01062 D85 0.00363 -0.00000 0.00000 0.00000 0.00000 0.00363 D86 -3.13034 0.00000 0.00000 0.00000 0.00000 -3.13034 D87 3.13889 -0.00000 -0.00000 0.00000 0.00000 3.13889 D88 -0.00184 0.00000 -0.00000 0.00000 -0.00000 -0.00184 D89 -0.00332 -0.00000 -0.00000 0.00000 0.00000 -0.00331 D90 3.13914 0.00000 -0.00000 0.00000 -0.00000 3.13914 D91 -0.00135 0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D92 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D93 3.13277 -0.00000 -0.00000 -0.00000 -0.00000 3.13277 D94 -0.00613 -0.00000 -0.00000 -0.00000 -0.00000 -0.00613 D95 -0.00129 -0.00000 -0.00000 0.00000 0.00000 -0.00129 D96 -3.14155 -0.00000 -0.00000 0.00000 0.00000 -3.14155 D97 3.13763 -0.00000 -0.00000 -0.00000 -0.00000 3.13763 D98 -0.00263 -0.00000 -0.00000 -0.00000 -0.00000 -0.00263 D99 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D100 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D101 -3.14132 -0.00000 -0.00000 0.00000 0.00000 -3.14132 D102 -0.00051 -0.00000 -0.00000 -0.00000 -0.00000 -0.00051 D103 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D104 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D105 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D106 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-9.751242D-15 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7731 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6941 -DE/DX = 0.0 ! ! R3 R(2,17) 1.341 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3613 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9661 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4088 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3585 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3177 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3502 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3196 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3479 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4389 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3377 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3431 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1617 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0804 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5459 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0883 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0934 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5686 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4744 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3981 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3953 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3871 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0835 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3986 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3735 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0888 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3637 -DE/DX = 0.0 ! ! R31 R(21,22) 1.386 -DE/DX = 0.0 ! ! R32 R(21,36) 1.085 -DE/DX = 0.0 ! ! R33 R(23,24) 1.396 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0813 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4712 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4008 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4012 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3853 -DE/DX = 0.0 ! ! R39 R(26,38) 1.085 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4008 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0846 -DE/DX = 0.0 ! ! R42 R(28,29) 1.401 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4299 -DE/DX = 0.0 ! ! R44 R(29,30) 1.385 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0847 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0843 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0495 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.7186 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.3604 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2248 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7549 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.812 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3779 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.2697 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.3114 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2019 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.4854 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3471 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9592 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6937 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.3362 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5033 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.5269 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.9692 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.8068 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6864 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.3097 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.5367 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.117 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.5187 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.9314 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.5495 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8808 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.3771 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.6358 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.3175 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.1896 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.3512 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.5338 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7895 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.5585 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.4443 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.9808 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.4199 -DE/DX = 0.0 ! ! A39 A(18,19,20) 122.1782 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.4507 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.9553 -DE/DX = 0.0 ! ! A42 A(15,20,19) 120.5376 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.839 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.1133 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.0412 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6089 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.466 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.859 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.444 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.4021 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.1512 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.6239 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.8708 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.5016 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.7262 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.207 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0668 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7036 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.6388 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.6562 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7825 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.409 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8083 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9605 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9241 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.1153 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.8057 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.792 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4023 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6804 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.8847 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.4348 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9246 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9882 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.2382 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.8368 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.148 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.3028 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.3452 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -45.4297 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 72.7001 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1688 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7661 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.3377 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.5956 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2765 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -177.8176 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0656 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5392 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.4086 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.5281 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 177.6764 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -2.2603 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.2511 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.861 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -137.98 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -74.7547 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 164.1332 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 45.0142 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5729 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.6223 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.7034 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9553 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.5453 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.0412 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -172.3798 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.7684 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.6451 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -52.6935 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.2194 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -175.806 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.8554 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -3.2327 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.4344 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 113.5613 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.6404 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.2348 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.5635 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.6307 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.3886 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -112.4604 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 68.5203 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 127.2582 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.7612 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -177.7391 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -2.1396 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.4338 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.1657 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.6745 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.0309 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.5731 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.7215 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.9193 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.8825 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.312 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.6512 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.1865 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 6.1815 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.8255 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -169.8064 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.4906 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 172.9309 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.4738 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.7524 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.7867 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.3928 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.1768 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.6438 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.5156 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.814 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.882 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.4163 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -175.3245 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 4.6392 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 5.411 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -174.6253 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.828 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.6085 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.2083 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.3552 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8454 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.1054 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1899 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.8593 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0775 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9235 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.4945 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.3515 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0742 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9975 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7728 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1505 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0922 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9521 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9846 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.029 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0412 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9912 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9142 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0358 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190764 5.343901 7.724501 2 9 0 -0.329449 7.413394 1.480342 3 9 0 2.979694 10.161963 4.814411 4 8 0 2.742712 5.924900 5.047978 5 1 0 1.793279 5.749212 5.016852 6 7 0 5.123517 6.102792 1.592572 7 7 0 4.904818 8.157564 2.514438 8 7 0 4.748803 7.196861 3.450203 9 7 0 1.894989 7.712880 8.752999 10 7 0 -0.120241 9.175078 15.933936 11 6 0 5.127307 7.450661 1.422639 12 6 0 4.877236 5.981670 2.881367 13 6 0 4.435289 7.538673 4.812257 14 6 0 2.942117 7.316138 5.145048 15 6 0 2.031345 8.100122 4.136883 16 6 0 1.214604 7.398304 3.245242 17 6 0 0.449507 8.102250 2.327022 18 6 0 0.413391 9.500344 2.323220 19 6 0 1.258625 10.157744 3.183347 20 6 0 2.072200 9.492240 4.052196 21 6 0 2.592122 7.835283 6.479893 22 6 0 2.219599 7.112606 7.602423 23 6 0 1.741289 5.491677 9.351183 24 6 0 1.635964 6.830639 9.731971 25 6 0 1.261840 7.311126 11.071243 26 6 0 1.077488 6.430503 12.144861 27 6 0 0.721753 6.905797 13.396490 28 6 0 0.545357 8.281334 13.594106 29 6 0 0.730428 9.170812 12.527608 30 6 0 1.085679 8.685407 11.280073 31 6 0 0.178226 8.775242 14.884798 32 1 0 5.305167 7.926676 0.468054 33 1 0 4.782741 5.062424 3.441047 34 1 0 1.208766 6.315865 3.197531 35 1 0 -0.322779 10.007337 1.701602 36 1 0 2.609463 8.912071 6.611832 37 1 0 1.565893 4.610387 9.952669 38 1 0 1.217437 5.362494 12.014314 39 1 0 0.581454 6.219776 14.224721 40 1 0 0.593882 10.235467 12.683881 41 1 0 1.231380 9.364599 10.447536 42 1 0 4.695955 8.585615 4.955313 43 1 0 5.025394 6.916173 5.490394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044416 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793918 4.937795 4.250108 0.000000 5 H 2.766520 4.447739 4.573941 0.966053 0.000000 6 N 6.839409 5.609377 5.608306 4.199966 4.789697 7 N 6.513643 5.387086 3.607436 4.009778 4.663037 8 N 5.314757 5.451227 3.712498 2.862721 3.644887 9 N 2.599491 7.611133 4.763094 4.200320 4.221982 10 N 9.349518 14.562063 11.585654 11.715982 11.600899 11 C 7.264653 5.457188 4.844328 4.599709 5.189319 12 C 5.574928 5.578734 4.981182 3.041976 3.758340 13 C 4.282065 5.815503 3.000068 2.350456 3.197537 14 C 3.332841 4.913519 2.865215 1.408803 1.947182 15 C 4.526938 3.619690 2.368459 2.463276 2.521468 16 C 5.023666 2.345037 3.635333 2.784940 2.488568 17 C 6.306603 1.340956 4.102605 4.171720 3.818075 18 C 7.043360 2.370151 3.637263 5.062988 4.819828 19 C 6.683117 3.599119 2.371174 4.857606 4.804452 20 C 5.541534 4.087046 1.361266 3.763918 3.875386 21 C 2.813738 5.805952 2.887470 2.392200 2.670268 22 C 1.773148 6.638372 4.201111 2.865219 2.953941 23 C 1.694096 8.362481 6.627783 4.439381 4.342286 24 C 2.558931 8.502460 6.089805 4.897452 4.840101 25 C 3.991686 9.722553 7.087048 6.355653 6.275162 26 C 4.686114 10.801736 8.442611 7.307143 7.196181 27 C 6.063742 11.973189 9.452671 8.645466 8.526675 28 C 6.766694 12.176284 9.303000 9.133315 9.029853 29 C 6.312501 11.236278 8.095368 8.398220 8.321566 30 C 5.002896 9.982752 6.897268 7.014639 6.953408 31 C 8.191109 13.483019 10.544378 10.557654 10.447086 32 H 8.308204 5.747789 5.412500 5.616848 6.145427 33 H 5.014534 5.958684 5.580538 2.736386 3.448437 34 H 4.733127 2.553314 4.532434 2.435159 1.993158 35 H 8.021274 2.603371 4.540904 6.104241 5.796569 36 H 3.761008 6.100445 2.220366 3.374401 3.635079 37 H 2.427599 9.123020 7.695487 5.212373 5.070593 38 H 4.398887 10.842675 8.830575 7.153502 7.031758 39 H 6.753510 12.832524 10.480760 9.432423 9.299183 40 H 7.146531 11.590338 8.223507 9.028038 8.963726 41 H 4.949884 9.308811 5.951848 6.578061 6.548213 42 H 4.945007 6.221271 2.334584 3.301992 4.058879 43 H 3.936800 6.708359 3.895766 2.527644 3.468804 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017948 6.940926 6.044020 0.000000 10 N 15.575965 14.365566 13.544908 7.600331 0.000000 11 C 1.358544 1.319559 2.078147 8.015660 15.527012 12 C 1.317695 2.206788 1.347872 6.809328 14.336743 13 C 3.591906 2.425584 1.438860 4.691792 12.129403 14 C 4.341751 3.388260 2.480089 3.777723 11.368105 15 C 4.474861 3.300375 2.944824 4.634336 12.039739 16 C 4.437260 3.837738 3.545864 5.558531 12.881836 17 C 5.136499 4.459594 4.534888 6.598045 13.661028 18 C 5.853417 4.691752 5.037055 6.836097 13.625056 19 C 5.823281 4.212231 4.584690 6.115827 12.862520 20 C 5.181568 3.488522 3.577060 5.029421 12.086486 21 C 5.770217 4.601876 3.773311 2.380753 9.926273 22 C 6.750613 5.847216 4.862602 1.337732 8.896221 23 C 8.485810 7.990992 6.839178 2.305470 7.769516 24 C 8.884965 8.033612 7.020291 1.343067 6.858938 25 C 10.306204 9.338451 8.381660 2.436502 5.387973 26 C 11.306129 10.506010 9.469051 3.717193 4.829528 27 C 12.623503 11.725358 10.734546 4.856941 3.506740 28 C 13.028524 11.907110 11.033758 5.057763 2.591641 29 C 12.177315 10.895677 10.121418 4.210635 3.510944 30 C 10.808410 9.576054 8.771608 2.826110 4.832438 31 C 14.431950 13.256998 12.414968 6.455606 1.161741 32 H 2.150369 2.097922 3.120158 8.961882 16.437368 33 H 2.148338 3.233172 2.134727 6.601580 14.036575 34 H 4.236339 4.185603 3.656755 5.769383 13.120876 35 H 6.702201 5.604474 6.056180 7.739846 14.258086 36 H 6.277380 4.756740 4.185047 2.555998 9.717102 37 H 9.207344 8.891466 7.687836 3.342600 7.710708 38 H 11.154291 10.566780 9.443487 4.076710 5.629265 39 H 13.424427 12.632389 11.593608 5.821897 3.485341 40 H 12.673348 11.239192 10.571533 4.848522 3.492457 41 H 10.207768 8.825256 8.126132 2.457643 5.653617 42 H 4.201815 2.486910 2.048606 4.798906 12.003057 43 H 3.982993 3.226749 2.077900 4.591162 11.859502 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519507 0.000000 14 C 4.318504 3.263394 1.545909 0.000000 15 C 4.168201 3.763411 2.559355 1.568609 0.000000 16 C 4.316696 3.943873 3.584418 2.569108 1.398084 17 C 4.808772 4.940541 4.730800 3.843481 2.403709 18 C 5.218548 5.711262 5.120461 4.373548 2.804955 19 C 5.039354 5.533999 4.427649 3.841503 2.395858 20 C 4.518439 4.643616 3.158845 2.585827 1.395289 21 C 5.670178 4.648335 2.503248 1.474388 2.423697 22 C 6.838038 5.534475 3.588292 2.569465 3.608405 23 C 8.841071 7.206440 5.661243 4.739432 5.837554 24 C 9.034317 7.626097 5.704482 4.793913 5.750906 25 C 10.395040 9.050559 7.021215 6.159801 7.021396 26 C 11.506858 10.022567 8.140635 7.297847 8.235604 27 C 12.770234 11.344155 9.374429 8.554805 9.427712 28 C 13.031841 11.782037 9.633482 8.835307 9.574970 29 C 12.066971 10.973450 8.713008 7.926764 8.558214 30 C 10.725127 9.603351 7.373434 6.554372 7.229246 31 C 14.404084 13.189658 11.004897 10.228920 10.927374 32 H 1.081415 3.128938 4.447397 5.275513 4.920193 33 H 3.145850 1.080363 2.851798 3.372053 4.157160 34 H 4.448928 3.697204 3.809600 2.792467 2.177750 35 H 6.026429 6.681167 6.197554 5.455219 3.887153 36 H 5.950040 5.257986 2.908321 2.192970 2.668118 37 H 9.670172 7.927718 6.575114 5.685798 6.798401 38 H 11.481772 9.858408 8.182905 7.346976 8.379198 39 H 13.640864 12.131864 10.256023 9.445380 10.363511 40 H 12.454824 11.512219 9.164691 8.418474 8.926207 41 H 10.014498 9.054468 6.734642 5.936261 6.485614 42 H 3.735501 3.333863 1.088347 2.173367 2.829431 43 H 4.103985 2.775296 1.093435 2.149251 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398565 0.000000 19 C 2.760486 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542806 4.680642 4.979682 4.247265 2.984885 22 C 4.480699 5.651767 6.069074 5.452024 4.276505 23 C 6.418344 7.604119 8.199085 7.749022 6.647802 24 C 6.525139 7.606441 7.969417 7.355031 6.287628 25 C 7.826629 8.817435 9.057619 8.385831 7.394658 26 C 8.953136 9.978931 10.311624 9.707413 8.709472 27 C 10.175131 11.137268 11.377349 10.731807 9.789240 28 C 10.408008 11.268915 11.337384 10.602527 9.738870 29 C 9.462480 10.260248 10.214629 9.411070 8.586983 30 C 8.138290 8.994549 9.018942 8.231322 7.339374 31 C 11.766448 12.578722 12.584686 11.832266 11.020276 32 H 4.972389 5.202309 5.463290 5.359570 5.074361 33 H 4.269224 5.409114 6.327393 6.200653 5.229130 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395075 36 H 3.946017 4.866294 4.853967 3.889855 2.678990 37 H 7.272239 8.461082 9.135011 8.757357 7.674921 38 H 9.002286 10.096514 10.568141 10.048985 9.010036 39 H 11.060686 12.046426 12.346502 11.742151 10.789422 40 H 9.875358 10.575254 10.388276 9.524078 8.788845 41 H 7.465899 8.255156 8.166520 7.307412 6.451639 42 H 4.056336 5.017358 5.109305 4.174529 2.919192 43 H 4.449188 5.687921 6.162751 5.478941 4.174433 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802723 2.431944 0.000000 24 C 3.535471 2.226008 1.396034 0.000000 25 C 4.808834 3.604085 2.549288 1.471220 0.000000 26 C 6.029874 4.733226 3.021036 2.508793 1.400763 27 C 7.225063 5.988115 4.404963 3.777583 2.421313 28 C 7.416214 6.330030 5.216784 4.267321 2.796335 29 C 6.467179 5.541777 4.964630 3.756594 2.421122 30 C 5.102334 4.157474 3.788185 2.477822 1.401175 31 C 8.795046 7.743678 6.621620 5.697202 4.226234 32 H 6.596300 7.815539 9.876255 10.024196 11.364639 33 H 4.660702 5.299999 6.660660 7.252896 8.699040 34 H 3.872494 4.589079 6.231396 6.568591 7.936543 35 H 6.003876 7.047186 9.119629 8.855219 9.877791 36 H 1.084980 2.090774 4.467310 3.874961 4.925998 37 H 4.849048 3.494580 1.081306 2.232294 2.938987 38 H 6.215646 4.850980 2.717237 2.745852 2.165299 39 H 8.163027 6.880080 5.062284 4.655100 3.405642 40 H 6.945741 6.181944 5.909904 4.625210 3.405663 41 H 4.464596 3.760681 4.057280 2.663959 2.146320 42 H 2.704341 3.912709 6.134018 5.938009 7.128961 43 H 2.782927 3.517348 5.265000 5.430149 6.742863 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450572 1.429900 2.453109 3.718277 32 H 12.508382 13.754793 13.966919 12.957969 11.630972 33 H 9.558080 10.908734 11.463045 10.764092 9.393860 34 H 8.949027 10.227608 10.601507 9.768821 8.423620 35 H 11.127270 12.144175 12.048419 10.909236 9.771303 36 H 6.254561 7.322579 7.308250 6.212417 4.915869 37 H 2.890859 4.223906 5.270428 5.303375 4.312586 38 H 1.085021 2.130235 3.386305 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873209 3.397792 2.148303 1.084273 42 H 8.332311 9.479955 9.588994 8.567819 7.283313 43 H 7.752661 9.001543 9.359730 8.547076 7.223014 31 32 33 34 35 31 C 0.000000 32 H 15.324754 0.000000 33 H 12.882003 4.161197 0.000000 34 H 11.987609 5.179310 3.795222 0.000000 35 H 13.250121 6.125729 7.317388 4.267364 0.000000 36 H 8.623897 6.781138 5.440294 4.512171 5.823058 37 H 6.602843 10.720907 7.276926 6.976251 10.038638 38 H 4.578918 12.514019 9.289905 8.868182 11.414852 39 H 2.669963 14.644892 11.630903 11.045437 13.114563 40 H 2.673773 13.294855 11.390211 10.282617 11.022829 41 H 4.598452 10.874439 8.956102 7.864977 8.906171 42 H 10.910569 4.576115 3.835806 4.516863 6.147814 43 H 10.733406 5.130623 2.774002 4.492687 7.246598 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612416 2.222041 0.000000 39 H 8.325705 4.670084 2.454650 0.000000 40 H 6.533278 6.328180 4.958126 4.301177 0.000000 41 H 4.100795 4.791589 4.297887 4.957766 2.483154 42 H 2.684042 7.111490 8.504005 10.413849 8.903920 43 H 3.328356 6.098909 7.712067 9.824563 9.077570 41 42 43 41 H 0.000000 42 H 6.540231 0.000000 43 H 6.705415 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179567 0.0584191 0.0553545 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11809 -24.79999 -24.79936 -19.27866 -14.49670 Alpha occ. eigenvalues -- -14.43936 -14.42511 -14.41185 -14.39298 -10.35541 Alpha occ. eigenvalues -- -10.34368 -10.33102 -10.32522 -10.32152 -10.31732 Alpha occ. eigenvalues -- -10.30332 -10.30267 -10.30247 -10.30182 -10.28990 Alpha occ. eigenvalues -- -10.28950 -10.28462 -10.27991 -10.27981 -10.27796 Alpha occ. eigenvalues -- -10.27679 -10.27012 -10.25951 -10.25297 -10.23943 Alpha occ. eigenvalues -- -8.08563 -6.02247 -6.01884 -6.01658 -1.25983 Alpha occ. eigenvalues -- -1.25336 -1.12146 -1.11037 -1.03552 -0.94639 Alpha occ. eigenvalues -- -0.94095 -0.92076 -0.90496 -0.87910 -0.86768 Alpha occ. eigenvalues -- -0.86554 -0.83809 -0.80645 -0.80398 -0.77914 Alpha occ. eigenvalues -- -0.77121 -0.74734 -0.69888 -0.68834 -0.66174 Alpha occ. eigenvalues -- -0.65712 -0.64242 -0.63706 -0.62792 -0.61612 Alpha occ. eigenvalues -- -0.60357 -0.59375 -0.57628 -0.56869 -0.55786 Alpha occ. eigenvalues -- -0.54907 -0.54048 -0.52720 -0.52138 -0.51501 Alpha occ. eigenvalues -- -0.50177 -0.48996 -0.48715 -0.48203 -0.47914 Alpha occ. eigenvalues -- -0.47477 -0.46634 -0.46312 -0.45575 -0.45504 Alpha occ. eigenvalues -- -0.44593 -0.44350 -0.43909 -0.43388 -0.43112 Alpha occ. eigenvalues -- -0.42463 -0.40806 -0.40593 -0.39440 -0.39176 Alpha occ. eigenvalues -- -0.38445 -0.38317 -0.38000 -0.36815 -0.35480 Alpha occ. eigenvalues -- -0.34629 -0.34205 -0.34049 -0.33170 -0.32550 Alpha occ. eigenvalues -- -0.30576 -0.29802 -0.29310 -0.28197 -0.27500 Alpha occ. eigenvalues -- -0.27201 -0.25087 -0.19884 Alpha virt. eigenvalues -- -0.16011 -0.07782 -0.03039 -0.01966 -0.00126 Alpha virt. eigenvalues -- 0.00317 0.01039 0.01139 0.03307 0.03476 Alpha virt. eigenvalues -- 0.05677 0.06258 0.07752 0.09898 0.10150 Alpha virt. eigenvalues -- 0.10495 0.11237 0.12477 0.13775 0.14159 Alpha virt. eigenvalues -- 0.14514 0.15088 0.15610 0.16380 0.16797 Alpha virt. eigenvalues -- 0.17489 0.17522 0.17786 0.18239 0.18954 Alpha virt. eigenvalues -- 0.19829 0.20206 0.20767 0.21759 0.22358 Alpha virt. eigenvalues -- 0.23266 0.23803 0.24992 0.25727 0.26854 Alpha virt. eigenvalues -- 0.27289 0.28380 0.29286 0.29986 0.31358 Alpha virt. eigenvalues -- 0.32014 0.32929 0.33991 0.34686 0.35159 Alpha virt. eigenvalues -- 0.36096 0.37075 0.38604 0.40189 0.40532 Alpha virt. eigenvalues -- 0.41346 0.43894 0.44559 0.45296 0.47075 Alpha virt. eigenvalues -- 0.48059 0.48525 0.49594 0.49716 0.50079 Alpha virt. eigenvalues -- 0.50746 0.51581 0.52423 0.53266 0.53788 Alpha virt. eigenvalues -- 0.53926 0.54191 0.54685 0.55080 0.55804 Alpha virt. eigenvalues -- 0.56457 0.56655 0.57637 0.57708 0.57984 Alpha virt. eigenvalues -- 0.58793 0.59508 0.59646 0.60074 0.60147 Alpha virt. eigenvalues -- 0.60849 0.61713 0.62467 0.62790 0.62862 Alpha virt. eigenvalues -- 0.64122 0.64645 0.65296 0.65923 0.66721 Alpha virt. eigenvalues -- 0.66790 0.67025 0.67318 0.67862 0.68846 Alpha virt. eigenvalues -- 0.70740 0.70859 0.71321 0.71898 0.72555 Alpha virt. eigenvalues -- 0.72942 0.73177 0.74149 0.74820 0.75892 Alpha virt. eigenvalues -- 0.76469 0.77288 0.77725 0.78006 0.78596 Alpha virt. eigenvalues -- 0.79143 0.79315 0.79944 0.80509 0.81207 Alpha virt. eigenvalues -- 0.82097 0.82780 0.83271 0.83650 0.84129 Alpha virt. eigenvalues -- 0.84811 0.85230 0.85854 0.86435 0.86898 Alpha virt. eigenvalues -- 0.87324 0.88015 0.88550 0.88847 0.89185 Alpha virt. eigenvalues -- 0.90316 0.90483 0.90780 0.91829 0.92807 Alpha virt. eigenvalues -- 0.93220 0.94331 0.94783 0.95437 0.96538 Alpha virt. eigenvalues -- 0.97426 0.98508 0.99183 0.99901 1.01045 Alpha virt. eigenvalues -- 1.01647 1.02811 1.04274 1.05586 1.06293 Alpha virt. eigenvalues -- 1.07842 1.10435 1.11308 1.11753 1.12877 Alpha virt. eigenvalues -- 1.13388 1.15481 1.16426 1.16688 1.18181 Alpha virt. eigenvalues -- 1.19683 1.20616 1.21556 1.22577 1.22900 Alpha virt. eigenvalues -- 1.23887 1.24348 1.25080 1.25778 1.27893 Alpha virt. eigenvalues -- 1.28092 1.29634 1.30284 1.30810 1.31536 Alpha virt. eigenvalues -- 1.31973 1.33816 1.34967 1.35633 1.35953 Alpha virt. eigenvalues -- 1.36411 1.36800 1.37205 1.37882 1.38630 Alpha virt. eigenvalues -- 1.39260 1.40526 1.41401 1.42556 1.42962 Alpha virt. eigenvalues -- 1.43965 1.44751 1.46193 1.46982 1.47501 Alpha virt. eigenvalues -- 1.47743 1.49121 1.50111 1.50183 1.51098 Alpha virt. eigenvalues -- 1.52255 1.52358 1.53519 1.54555 1.55441 Alpha virt. eigenvalues -- 1.58081 1.58851 1.61726 1.62469 1.64199 Alpha virt. eigenvalues -- 1.66704 1.67206 1.69023 1.70677 1.72036 Alpha virt. eigenvalues -- 1.72890 1.74933 1.75902 1.76620 1.77155 Alpha virt. eigenvalues -- 1.77546 1.78737 1.79417 1.80218 1.81052 Alpha virt. eigenvalues -- 1.81952 1.82453 1.83536 1.83852 1.84656 Alpha virt. eigenvalues -- 1.85782 1.87238 1.88195 1.88709 1.88904 Alpha virt. eigenvalues -- 1.89404 1.91345 1.91561 1.92171 1.92492 Alpha virt. eigenvalues -- 1.93336 1.93481 1.95058 1.95597 1.96133 Alpha virt. eigenvalues -- 1.96394 1.97210 1.97342 1.98742 2.00134 Alpha virt. eigenvalues -- 2.00646 2.01541 2.02724 2.03121 2.03736 Alpha virt. eigenvalues -- 2.04969 2.05372 2.06294 2.06456 2.07450 Alpha virt. eigenvalues -- 2.08803 2.09757 2.10373 2.11003 2.11870 Alpha virt. eigenvalues -- 2.13235 2.13512 2.15503 2.16702 2.17212 Alpha virt. eigenvalues -- 2.19463 2.20367 2.22383 2.23210 2.24692 Alpha virt. eigenvalues -- 2.24878 2.25870 2.26740 2.27968 2.28538 Alpha virt. eigenvalues -- 2.28780 2.30383 2.31046 2.31469 2.31809 Alpha virt. eigenvalues -- 2.32704 2.33062 2.34773 2.36036 2.36931 Alpha virt. eigenvalues -- 2.38223 2.39021 2.39189 2.39967 2.40546 Alpha virt. eigenvalues -- 2.41949 2.43101 2.43889 2.44837 2.45295 Alpha virt. eigenvalues -- 2.47500 2.47848 2.48680 2.49511 2.49891 Alpha virt. eigenvalues -- 2.50448 2.51793 2.52366 2.53384 2.53729 Alpha virt. eigenvalues -- 2.55367 2.55808 2.57324 2.58452 2.60147 Alpha virt. eigenvalues -- 2.60516 2.61034 2.62211 2.63557 2.64218 Alpha virt. eigenvalues -- 2.64373 2.64635 2.64796 2.66317 2.67141 Alpha virt. eigenvalues -- 2.67672 2.68924 2.70248 2.70944 2.71324 Alpha virt. eigenvalues -- 2.72590 2.75083 2.77287 2.77659 2.79046 Alpha virt. eigenvalues -- 2.81493 2.82859 2.83527 2.83908 2.83936 Alpha virt. eigenvalues -- 2.85468 2.87991 2.89737 2.91463 2.94443 Alpha virt. eigenvalues -- 2.96275 2.96640 2.98116 2.99467 3.05114 Alpha virt. eigenvalues -- 3.05386 3.07443 3.08434 3.10060 3.13328 Alpha virt. eigenvalues -- 3.15300 3.17407 3.19355 3.19659 3.21966 Alpha virt. eigenvalues -- 3.25650 3.27459 3.31437 3.33933 3.36519 Alpha virt. eigenvalues -- 3.39619 3.41835 3.42779 3.44916 3.45633 Alpha virt. eigenvalues -- 3.50210 3.51896 3.52371 3.58500 3.68496 Alpha virt. eigenvalues -- 3.81308 3.84395 3.95794 4.05018 4.06258 Alpha virt. eigenvalues -- 4.07197 4.10383 4.12596 4.14004 4.15953 Alpha virt. eigenvalues -- 4.16246 4.18477 4.19968 4.23677 4.24342 Alpha virt. eigenvalues -- 4.30038 4.33875 4.35561 4.39856 4.42930 Alpha virt. eigenvalues -- 4.43438 4.44322 4.48347 4.54948 4.63900 Alpha virt. eigenvalues -- 4.65999 4.72379 4.79724 4.91763 5.24938 Alpha virt. eigenvalues -- 5.56498 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.278016 -0.000000 -0.000003 0.022187 -0.000371 0.000000 2 F -0.000000 9.091977 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.127922 0.000010 0.000001 -0.000000 4 O 0.022187 0.000000 0.000010 8.206301 0.287138 -0.000053 5 H -0.000371 0.000000 0.000001 0.287138 0.388749 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000053 0.000004 6.747247 7 N 0.000000 0.000000 -0.000059 0.000116 0.000002 -0.066317 8 N -0.000033 -0.000000 -0.000386 -0.002040 -0.000234 -0.077104 9 N -0.074666 -0.000000 -0.000006 0.000239 0.000005 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000008 0.000005 0.000001 0.448895 12 C 0.000003 -0.000000 -0.000009 0.003391 -0.000317 0.510098 13 C 0.000015 0.000000 -0.003217 -0.068922 0.008730 0.005695 14 C -0.002415 -0.000020 -0.001698 0.198797 -0.026118 -0.000053 15 C 0.000926 0.004328 -0.063148 -0.035835 -0.005655 -0.000089 16 C -0.000022 -0.041012 0.002142 -0.004534 0.004766 -0.000221 17 C -0.000010 0.277954 0.000070 0.000921 -0.000043 -0.000013 18 C 0.000001 -0.042266 0.002007 -0.000009 -0.000035 0.000000 19 C -0.000003 0.004106 -0.039004 -0.000080 0.000010 0.000001 20 C -0.000075 0.000064 0.250349 0.002503 0.000426 0.000012 21 C -0.077705 0.000000 -0.002709 -0.056426 -0.003973 -0.000001 22 C 0.265088 0.000000 0.000791 -0.008258 0.001402 0.000000 23 C 0.300077 0.000000 0.000000 0.000612 -0.000172 0.000000 24 C -0.075825 0.000000 -0.000000 0.000024 -0.000002 0.000000 25 C 0.001772 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000141 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000155 -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 -0.042150 33 H 0.000033 -0.000000 0.000000 0.004366 -0.000167 -0.030168 34 H -0.000078 -0.000717 -0.000014 0.007301 0.001042 0.000011 35 H -0.000000 0.000077 -0.000008 -0.000000 -0.000000 0.000000 36 H 0.004417 -0.000000 0.018202 0.002695 -0.000043 -0.000000 37 H -0.028248 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000001 -0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000095 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.013042 0.002863 -0.000205 -0.000168 43 H 0.000952 -0.000000 0.000148 -0.001507 -0.000320 0.000116 7 8 9 10 11 12 1 S 0.000000 -0.000033 -0.074666 -0.000000 -0.000000 0.000003 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000059 -0.000386 -0.000006 0.000000 0.000008 -0.000009 4 O 0.000116 -0.002040 0.000239 0.000000 0.000005 0.003391 5 H 0.000002 -0.000234 0.000005 0.000000 0.000001 -0.000317 6 N -0.066317 -0.077104 -0.000000 0.000000 0.448895 0.510098 7 N 6.789514 0.275587 -0.000000 0.000000 0.467205 -0.104503 8 N 0.275587 6.778810 0.000000 0.000000 -0.114826 0.363609 9 N -0.000000 0.000000 6.934636 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.707685 0.000000 0.000000 11 C 0.467205 -0.114826 0.000000 0.000000 4.711530 -0.126327 12 C -0.104503 0.363609 -0.000000 0.000000 -0.126327 4.711640 13 C -0.053547 0.232031 -0.000025 -0.000000 0.009404 -0.042433 14 C -0.001527 -0.046129 0.002651 -0.000000 -0.000088 -0.001630 15 C 0.000865 -0.005746 -0.000088 -0.000000 0.000348 0.000310 16 C -0.000733 0.004082 0.000000 0.000000 0.000170 0.001797 17 C 0.000050 -0.000136 -0.000000 0.000000 0.000095 0.000016 18 C -0.000049 0.000032 0.000000 0.000000 -0.000004 0.000002 19 C -0.000045 -0.000228 -0.000001 0.000000 -0.000009 -0.000014 20 C 0.003553 -0.002019 -0.000023 0.000000 0.000060 -0.000031 21 C -0.000125 0.005076 -0.050313 0.000000 -0.000001 0.000263 22 C -0.000001 -0.000013 0.382364 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.113912 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.464452 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.064307 0.000012 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.005047 -0.000086 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000121 -0.000107 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000004 -0.096637 0.000000 0.000000 29 C -0.000000 0.000000 0.000644 -0.000033 0.000000 -0.000000 30 C -0.000000 0.000000 -0.009844 -0.000085 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.883033 0.000000 0.000000 32 H -0.049144 0.005514 -0.000000 0.000000 0.405609 0.006188 33 H 0.002899 -0.043948 -0.000000 0.000000 0.005893 0.392493 34 H -0.000047 0.000145 0.000000 0.000000 -0.000010 0.000665 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000009 0.000039 0.000845 -0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.003920 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000018 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000542 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000507 -0.000000 0.000000 41 H -0.000000 0.000000 0.015645 -0.000000 0.000000 0.000000 42 H 0.005007 -0.028356 0.000002 0.000000 -0.000096 0.003837 43 H 0.002583 -0.037456 -0.000025 0.000000 -0.000217 -0.000778 13 14 15 16 17 18 1 S 0.000015 -0.002415 0.000926 -0.000022 -0.000010 0.000001 2 F 0.000000 -0.000020 0.004328 -0.041012 0.277954 -0.042266 3 F -0.003217 -0.001698 -0.063148 0.002142 0.000070 0.002007 4 O -0.068922 0.198797 -0.035835 -0.004534 0.000921 -0.000009 5 H 0.008730 -0.026118 -0.005655 0.004766 -0.000043 -0.000035 6 N 0.005695 -0.000053 -0.000089 -0.000221 -0.000013 0.000000 7 N -0.053547 -0.001527 0.000865 -0.000733 0.000050 -0.000049 8 N 0.232031 -0.046129 -0.005746 0.004082 -0.000136 0.000032 9 N -0.000025 0.002651 -0.000088 0.000000 -0.000000 0.000000 10 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.009404 -0.000088 0.000348 0.000170 0.000095 -0.000004 12 C -0.042433 -0.001630 0.000310 0.001797 0.000016 0.000002 13 C 5.049019 0.341367 -0.081768 -0.007045 -0.000028 -0.000048 14 C 0.341367 4.994099 0.229288 -0.043096 0.004019 -0.000247 15 C -0.081768 0.229288 5.302560 0.428874 -0.024211 -0.015767 16 C -0.007045 -0.043096 0.428874 5.214520 0.492498 -0.086675 17 C -0.000028 0.004019 -0.024211 0.492498 4.504227 0.493554 18 C -0.000048 -0.000247 -0.015767 -0.086675 0.493554 5.082839 19 C 0.000827 0.007956 -0.069004 -0.057320 -0.022940 0.472304 20 C 0.000848 -0.043063 0.476491 -0.042929 -0.024883 -0.057905 21 C -0.078608 0.372053 -0.074473 0.000996 0.000062 -0.000144 22 C -0.001137 -0.027921 0.001413 0.000160 -0.000004 -0.000003 23 C -0.000001 0.000051 0.000008 -0.000001 -0.000000 -0.000000 24 C 0.000004 -0.000172 0.000004 0.000000 0.000000 -0.000000 25 C 0.000000 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 -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 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 30 C -0.000000 -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 -0.000130 0.000003 0.000003 0.000005 0.000001 0.000000 33 H 0.002272 -0.000311 0.000105 0.000046 -0.000000 0.000000 34 H -0.000750 -0.008962 -0.044368 0.358683 -0.015800 0.006156 35 H 0.000001 0.000013 0.000541 0.005131 -0.043690 0.367568 36 H -0.001464 -0.023975 -0.009329 -0.000214 0.000012 -0.000017 37 H -0.000000 -0.000002 -0.000000 -0.000000 0.000000 -0.000000 38 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.374188 -0.029580 -0.005892 0.000061 0.000011 -0.000011 43 H 0.385859 -0.042420 0.006100 0.000015 -0.000000 0.000000 19 20 21 22 23 24 1 S -0.000003 -0.000075 -0.077705 0.265088 0.300077 -0.075825 2 F 0.004106 0.000064 0.000000 0.000000 0.000000 0.000000 3 F -0.039004 0.250349 -0.002709 0.000791 0.000000 -0.000000 4 O -0.000080 0.002503 -0.056426 -0.008258 0.000612 0.000024 5 H 0.000010 0.000426 -0.003973 0.001402 -0.000172 -0.000002 6 N 0.000001 0.000012 -0.000001 0.000000 0.000000 0.000000 7 N -0.000045 0.003553 -0.000125 -0.000001 -0.000000 -0.000000 8 N -0.000228 -0.002019 0.005076 -0.000013 -0.000000 -0.000000 9 N -0.000001 -0.000023 -0.050313 0.382364 -0.113912 0.464452 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.000009 0.000060 -0.000001 -0.000000 -0.000000 -0.000000 12 C -0.000014 -0.000031 0.000263 -0.000002 -0.000000 0.000000 13 C 0.000827 0.000848 -0.078608 -0.001137 -0.000001 0.000004 14 C 0.007956 -0.043063 0.372053 -0.027921 0.000051 -0.000172 15 C -0.069004 0.476491 -0.074473 0.001413 0.000008 0.000004 16 C -0.057320 -0.042929 0.000996 0.000160 -0.000001 0.000000 17 C -0.022940 -0.024883 0.000062 -0.000004 -0.000000 0.000000 18 C 0.472304 -0.057905 -0.000144 -0.000003 -0.000000 -0.000000 19 C 5.288316 0.566840 0.001517 -0.000015 0.000000 0.000000 20 C 0.566840 4.544106 -0.002849 0.000202 0.000000 0.000000 21 C 0.001517 -0.002849 5.243240 0.454750 0.005229 0.004747 22 C -0.000015 0.000202 0.454750 5.023464 -0.057945 -0.065492 23 C 0.000000 0.000000 0.005229 -0.057945 5.497300 0.455275 24 C 0.000000 0.000000 0.004747 -0.065492 0.455275 4.683481 25 C 0.000000 0.000000 -0.000194 0.012291 -0.071959 0.344219 26 C -0.000000 0.000000 0.000004 -0.000078 -0.017678 -0.045073 27 C -0.000000 -0.000000 -0.000000 0.000002 0.000096 0.006179 28 C 0.000000 0.000000 0.000000 0.000001 -0.000001 0.000613 29 C -0.000000 -0.000000 -0.000000 -0.000015 -0.000215 0.006743 30 C -0.000000 -0.000000 -0.000023 -0.000062 0.011422 -0.041290 31 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 32 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000005 0.000038 -0.000000 0.000000 0.000000 34 H 0.000066 0.003317 0.000587 -0.000018 -0.000000 -0.000000 35 H -0.031006 0.002798 0.000003 -0.000000 0.000000 0.000000 36 H 0.000187 -0.000420 0.351061 -0.026746 0.000055 0.000409 37 H 0.000000 0.000000 -0.000081 0.002661 0.360722 -0.006279 38 H -0.000000 0.000000 0.000000 -0.000003 0.004257 -0.010475 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000005 -0.000167 40 H 0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000161 41 H -0.000000 -0.000000 -0.000036 -0.000316 0.000585 -0.011153 42 H 0.000096 0.000858 -0.000590 0.000160 0.000000 0.000000 43 H -0.000001 0.000007 -0.002018 0.001018 -0.000002 -0.000001 25 26 27 28 29 30 1 S 0.001772 0.000141 0.000001 -0.000001 0.000014 0.000155 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 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 N -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.064307 0.005047 -0.000121 -0.000004 0.000644 -0.009844 10 N 0.000012 -0.000086 -0.000107 -0.096637 -0.000033 -0.000085 11 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 13 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000002 -0.000000 0.000000 0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 16 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C -0.000194 0.000004 -0.000000 0.000000 -0.000000 -0.000023 22 C 0.012291 -0.000078 0.000002 0.000001 -0.000015 -0.000062 23 C -0.071959 -0.017678 0.000096 -0.000001 -0.000215 0.011422 24 C 0.344219 -0.045073 0.006179 0.000613 0.006743 -0.041290 25 C 4.841395 0.543597 -0.030164 -0.021818 -0.034367 0.504129 26 C 0.543597 4.948246 0.513617 -0.042132 -0.046371 -0.065592 27 C -0.030164 0.513617 4.848238 0.541401 -0.032655 -0.045317 28 C -0.021818 -0.042132 0.541401 4.902115 0.535272 -0.039802 29 C -0.034367 -0.046371 -0.032655 0.535272 4.872663 0.494154 30 C 0.504129 -0.065592 -0.045317 -0.039802 0.494154 4.965410 31 C 0.001093 0.005166 -0.040673 0.245078 -0.040776 0.004749 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000015 0.000000 -0.000000 0.000000 0.000000 -0.000005 37 H -0.004767 0.002308 0.000070 0.000001 0.000001 -0.000179 38 H -0.036080 0.372765 -0.031091 0.003421 0.000506 0.004404 39 H 0.002668 -0.028735 0.379671 -0.037306 0.003813 0.000538 40 H 0.002780 0.000491 0.003881 -0.038559 0.380561 -0.028225 41 H -0.037553 0.004305 0.000447 0.003385 -0.032586 0.377668 42 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 43 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000033 -0.000078 -0.000000 0.004417 2 F 0.000000 -0.000000 -0.000000 -0.000717 0.000077 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000014 -0.000008 0.018202 4 O 0.000000 0.000000 0.004366 0.007301 -0.000000 0.002695 5 H 0.000000 0.000000 -0.000167 0.001042 -0.000000 -0.000043 6 N 0.000000 -0.042150 -0.030168 0.000011 0.000000 -0.000000 7 N 0.000000 -0.049144 0.002899 -0.000047 -0.000000 -0.000009 8 N 0.000000 0.005514 -0.043948 0.000145 -0.000000 0.000039 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000845 10 N 0.883033 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.405609 0.005893 -0.000010 0.000000 -0.000000 12 C 0.000000 0.006188 0.392493 0.000665 -0.000000 -0.000005 13 C 0.000000 -0.000130 0.002272 -0.000750 0.000001 -0.001464 14 C 0.000000 0.000003 -0.000311 -0.008962 0.000013 -0.023975 15 C -0.000000 0.000003 0.000105 -0.044368 0.000541 -0.009329 16 C 0.000000 0.000005 0.000046 0.358683 0.005131 -0.000214 17 C -0.000000 0.000001 -0.000000 -0.015800 -0.043690 0.000012 18 C -0.000000 0.000000 0.000000 0.006156 0.367568 -0.000017 19 C -0.000000 0.000000 0.000000 0.000066 -0.031006 0.000187 20 C 0.000000 -0.000000 -0.000005 0.003317 0.002798 -0.000420 21 C -0.000000 -0.000000 0.000038 0.000587 0.000003 0.351061 22 C 0.000000 -0.000000 -0.000000 -0.000018 -0.000000 -0.026746 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000055 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000409 25 C 0.001093 0.000000 -0.000000 -0.000000 0.000000 -0.000015 26 C 0.005166 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040673 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.245078 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040776 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004749 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 31 C 4.680168 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.514107 -0.000104 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000104 0.488669 0.000065 0.000000 -0.000001 34 H -0.000000 0.000000 0.000065 0.538990 -0.000132 -0.000027 35 H 0.000000 0.000000 0.000000 -0.000132 0.538505 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000027 0.000000 0.472577 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000204 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.005080 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005277 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000174 -0.000000 -0.000000 0.000000 -0.000000 0.000078 42 H 0.000000 -0.000022 -0.000096 -0.000000 -0.000000 0.000510 43 H 0.000000 0.000006 0.001096 -0.000007 -0.000000 0.000127 37 38 39 40 41 42 1 S -0.028248 0.000001 -0.000000 -0.000000 0.000095 -0.000024 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 0.013042 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002863 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000205 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000168 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.005007 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028356 9 N 0.003920 0.000018 0.000001 -0.000003 0.015645 0.000002 10 N 0.000000 -0.000000 0.000542 0.000507 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000096 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.003837 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.374188 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.029580 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005892 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000061 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000011 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000096 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000858 21 C -0.000081 0.000000 0.000000 -0.000000 -0.000036 -0.000590 22 C 0.002661 -0.000003 -0.000000 0.000000 -0.000316 0.000160 23 C 0.360722 0.004257 0.000005 0.000001 0.000585 0.000000 24 C -0.006279 -0.010475 -0.000167 -0.000161 -0.011153 0.000000 25 C -0.004767 -0.036080 0.002668 0.002780 -0.037553 0.000000 26 C 0.002308 0.372765 -0.028735 0.000491 0.004305 0.000000 27 C 0.000070 -0.031091 0.379671 0.003881 0.000447 -0.000000 28 C 0.000001 0.003421 -0.037306 -0.038559 0.003385 0.000000 29 C 0.000001 0.000506 0.003813 0.380561 -0.032586 0.000000 30 C -0.000179 0.004404 0.000538 -0.028225 0.377668 -0.000000 31 C 0.000000 -0.000204 -0.005080 -0.005277 -0.000174 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000022 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000096 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000078 0.000510 37 H 0.458829 0.002693 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002693 0.544882 -0.004242 0.000015 -0.000132 0.000000 39 H -0.000002 -0.004242 0.516485 -0.000131 0.000014 0.000000 40 H 0.000000 0.000015 -0.000131 0.514430 -0.003941 0.000000 41 H -0.000008 -0.000132 0.000014 -0.003941 0.507948 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.484059 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017590 43 1 S 0.000952 2 F -0.000000 3 F 0.000148 4 O -0.001507 5 H -0.000320 6 N 0.000116 7 N 0.002583 8 N -0.037456 9 N -0.000025 10 N 0.000000 11 C -0.000217 12 C -0.000778 13 C 0.385859 14 C -0.042420 15 C 0.006100 16 C 0.000015 17 C -0.000000 18 C 0.000000 19 C -0.000001 20 C 0.000007 21 C -0.002018 22 C 0.001018 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 0.000006 33 H 0.001096 34 H -0.000007 35 H -0.000000 36 H 0.000127 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017590 43 H 0.520784 Mulliken charges: 1 1 S 0.385585 2 F -0.294491 3 F -0.304430 4 O -0.561803 5 H 0.345377 6 N -0.495743 7 N -0.271273 8 N -0.306271 9 N -0.497131 10 N -0.494831 11 C 0.192356 12 C 0.281739 13 C -0.071138 14 C 0.149127 15 C -0.016791 16 C -0.230144 17 C 0.358268 18 C -0.221284 19 C -0.122555 20 C 0.321765 21 C -0.089361 22 C 0.042260 23 C -0.373809 24 C 0.289939 25 C 0.047266 26 C -0.149944 27 C -0.113476 28 C 0.044973 29 C -0.107352 30 C -0.132203 31 C 0.272899 32 H 0.160117 33 H 0.176825 34 H 0.153902 35 H 0.160200 36 H 0.211053 37 H 0.208360 38 H 0.149265 39 H 0.171927 40 H 0.173630 41 H 0.175729 42 H 0.197939 43 H 0.183529 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.385585 2 F -0.294491 3 F -0.304430 4 O -0.216426 6 N -0.495743 7 N -0.271273 8 N -0.306271 9 N -0.497131 10 N -0.494831 11 C 0.352472 12 C 0.458564 13 C 0.310330 14 C 0.149127 15 C -0.016791 16 C -0.076242 17 C 0.358268 18 C -0.061084 19 C -0.122555 20 C 0.321765 21 C 0.121693 22 C 0.042260 23 C -0.165449 24 C 0.289939 25 C 0.047266 26 C -0.000679 27 C 0.058451 28 C 0.044973 29 C 0.066278 30 C 0.043526 31 C 0.272899 Electronic spatial extent (au): = 101856.2635 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0883 Y= -6.6387 Z= 3.4413 Tot= 7.4782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.6146 YY= -272.7852 ZZ= -206.0735 XY= -7.7685 XZ= 29.4786 YZ= -41.2495 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 37.2099 YY= -51.9608 ZZ= 14.7509 XY= -7.7685 XZ= 29.4786 YZ= -41.2495 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1153.4886 YYY= -5119.3310 ZZZ= -5243.5102 XYY= -495.1756 XXY= -1393.1762 XXZ= -1177.1778 XZZ= -25.0462 YZZ= -2337.7919 YYZ= -1952.0036 XYZ= 156.1680 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7810.0372 YYYY= -74859.2719 ZZZZ= -108415.3031 XXXY= -8329.7812 XXXZ= -5494.7366 YYYX= -9708.8152 YYYZ= -36270.6252 ZZZX= -1823.6795 ZZZY= -50616.9054 XXYY= -12280.6661 XXZZ= -12663.7180 YYZZ= -34809.5921 XXYZ= -9136.2310 YYXZ= -1071.1073 ZZXY= -464.4695 N-N= 2.805354715570D+03 E-N=-9.715596366680D+03 KE= 1.740999279786D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RPBE1PBE\6-31G(d,p)\C21H13F2N5 O1S1\JACOL\29-Mar-2023\0\\# PBE1PBE/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=n-hexane)\\gaussian input\\0,1\S,2.19 0763994,5.3439008777,7.7245007854\F,-0.3294489683,7.413394152,1.480342 1186\F,2.9796936464,10.1619630094,4.8144109807\O,2.7427123425,5.924900 0629,5.0479783196\H,1.7932790806,5.7492117118,5.016851901\N,5.12351731 56,6.1027922692,1.5925715351\N,4.9048180606,8.1575643834,2.5144377342\ N,4.7488027673,7.1968611366,3.450202896\N,1.8949888741,7.7128801066,8. 7529987488\N,-0.1202410213,9.1750777522,15.9339361748\C,5.1273068627,7 .4506612322,1.4226394247\C,4.8772362264,5.9816698994,2.8813673142\C,4. 4352886302,7.5386732753,4.8122573908\C,2.9421167132,7.3161377096,5.145 0478715\C,2.031344953,8.1001223496,4.1368834148\C,1.2146039362,7.39830 36347,3.2452419952\C,0.4495068285,8.1022504166,2.3270220338\C,0.413391 0841,9.5003443521,2.3232197714\C,1.2586245224,10.1577442575,3.18334715 41\C,2.0721999552,9.4922397469,4.0521957603\C,2.5921218252,7.835282614 2,6.4798933033\C,2.2195986647,7.1126062442,7.6024226213\C,1.7412890508 ,5.4916773234,9.3511828482\C,1.6359640257,6.8306386614,9.7319706246\C, 1.2618399714,7.3111255924,11.0712432757\C,1.0774881325,6.4305025829,12 .1448605489\C,0.7217527511,6.9057972524,13.3964896767\C,0.5453567749,8 .2813338605,13.5941060937\C,0.7304277008,9.1708116992,12.5276081951\C, 1.0856790827,8.6854065877,11.2800732818\C,0.1782263797,8.7752417002,14 .8847980083\H,5.3051665797,7.9266756614,0.4680537828\H,4.7827411249,5. 0624237756,3.4410474702\H,1.2087662734,6.3158648628,3.1975308311\H,-0. 3227785584,10.0073367887,1.7016021511\H,2.6094626363,8.9120710437,6.61 18321538\H,1.5658930328,4.6103869189,9.9526685921\H,1.2174368089,5.362 4937994,12.0143135454\H,0.5814543179,6.2197756221,14.2247214643\H,0.59 38818485,10.2354671975,12.6838812036\H,1.2313798033,9.3645989852,10.44 75363431\H,4.6959554659,8.5856150591,4.9553127089\H,5.0253935039,6.916 1728318,5.490393951\\Version=ES64L-G16RevA.03\HF=-1753.0860669\RMSD=1. 629e-09\RMSF=3.397e-07\Dipole=-0.034726,-2.6118819,1.353925\Quadrupole =27.6646262,-38.631565,10.9669388,-5.7756565,21.9166212,-30.6680131\PG =C01 [X(C21H13F2N5O1S1)]\\@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 8 hours 49 minutes 0.5 seconds. Elapsed time: 0 days 2 hours 12 minutes 24.7 seconds. File lengths (MBytes): RWF= 354 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 29 10:08:27 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/6-31G(d,p) Fr eq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-13,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-23721.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.190763994,5.3439008777,7.7245007854 F,0,-0.3294489683,7.413394152,1.4803421186 F,0,2.9796936464,10.1619630094,4.8144109807 O,0,2.7427123425,5.9249000629,5.0479783196 H,0,1.7932790806,5.7492117118,5.016851901 N,0,5.1235173156,6.1027922692,1.5925715351 N,0,4.9048180606,8.1575643834,2.5144377342 N,0,4.7488027673,7.1968611366,3.450202896 N,0,1.8949888741,7.7128801066,8.7529987488 N,0,-0.1202410213,9.1750777522,15.9339361748 C,0,5.1273068627,7.4506612322,1.4226394247 C,0,4.8772362264,5.9816698994,2.8813673142 C,0,4.4352886302,7.5386732753,4.8122573908 C,0,2.9421167132,7.3161377096,5.1450478715 C,0,2.031344953,8.1001223496,4.1368834148 C,0,1.2146039362,7.3983036347,3.2452419952 C,0,0.4495068285,8.1022504166,2.3270220338 C,0,0.4133910841,9.5003443521,2.3232197714 C,0,1.2586245224,10.1577442575,3.1833471541 C,0,2.0721999552,9.4922397469,4.0521957603 C,0,2.5921218252,7.8352826142,6.4798933033 C,0,2.2195986647,7.1126062442,7.6024226213 C,0,1.7412890508,5.4916773234,9.3511828482 C,0,1.6359640257,6.8306386614,9.7319706246 C,0,1.2618399714,7.3111255924,11.0712432757 C,0,1.0774881325,6.4305025829,12.1448605489 C,0,0.7217527511,6.9057972524,13.3964896767 C,0,0.5453567749,8.2813338605,13.5941060937 C,0,0.7304277008,9.1708116992,12.5276081951 C,0,1.0856790827,8.6854065877,11.2800732818 C,0,0.1782263797,8.7752417002,14.8847980083 H,0,5.3051665797,7.9266756614,0.4680537828 H,0,4.7827411249,5.0624237756,3.4410474702 H,0,1.2087662734,6.3158648628,3.1975308311 H,0,-0.3227785584,10.0073367887,1.7016021511 H,0,2.6094626363,8.9120710437,6.6118321538 H,0,1.5658930328,4.6103869189,9.9526685921 H,0,1.2174368089,5.3624937994,12.0143135454 H,0,0.5814543179,6.2197756221,14.2247214643 H,0,0.5938818485,10.2354671975,12.6838812036 H,0,1.2313798033,9.3645989852,10.4475363431 H,0,4.6959554659,8.5856150591,4.9553127089 H,0,5.0253935039,6.9161728318,5.490393951 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7731 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6941 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.341 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3613 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9661 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4088 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3585 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3177 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3502 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3196 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3479 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4389 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3377 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3431 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1617 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0804 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5459 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0883 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0934 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5686 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4744 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3981 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3953 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3871 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0835 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3986 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3735 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0888 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3637 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.386 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.085 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.396 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0813 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4712 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4008 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4012 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3853 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.085 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4008 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0846 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.401 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4299 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.385 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0847 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0843 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 89.0495 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 108.7186 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.3604 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.2248 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7549 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.812 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.3779 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.2697 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.3114 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2019 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.4854 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3471 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.9592 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.6937 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.3362 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.5033 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.5269 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 109.9692 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.8068 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.6864 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 105.3097 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.5367 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.117 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.5187 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 111.9314 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 105.5495 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.8808 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.3771 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.6358 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.3175 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.1896 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.3512 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.5338 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.7895 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.5585 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 117.4443 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.9808 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.4199 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 122.1782 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 118.4507 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 120.9553 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 120.5376 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.839 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.1133 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.0412 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.6089 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.466 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.859 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.444 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.4021 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 128.1512 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.6239 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 119.8708 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.5016 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.7262 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.207 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.0668 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.7036 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.6388 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.6562 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7825 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.409 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.8083 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 119.9605 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.9241 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.1153 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.8057 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.792 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.4023 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6804 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 118.8847 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.4348 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9246 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9882 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.2382 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.8368 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) -0.148 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.3028 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -165.3452 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -45.4297 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 72.7001 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1688 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.7661 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.3377 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.5956 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.2765 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -177.8176 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.0656 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.5392 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.4086 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.5281 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 177.6764 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -2.2603 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 102.2511 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -18.861 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -137.98 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -74.7547 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 164.1332 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 45.0142 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.5729 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.6223 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.7034 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) 179.9553 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.5453 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -55.0412 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -172.3798 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -174.7684 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 64.6451 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -52.6935 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -55.2194 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -175.806 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 66.8554 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -3.2327 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.4344 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 113.5613 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.6404 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -125.2348 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.5635 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 5.6307 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -173.3886 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -112.4604 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 68.5203 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 127.2582 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -51.7612 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -177.7391 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -2.1396 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.4338 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 174.1657 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 3.6745 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.0309 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -172.5731 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.7215 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) -179.9193 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.8825 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 4.312 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.6512 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.1865 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 6.1815 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 5.8255 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -169.8064 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.4906 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 172.9309 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.4738 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.7524 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 4.7867 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -178.3928 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.1768 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.6438 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.5156 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.814 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -178.882 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.4163 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -175.3245 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 4.6392 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 5.411 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -174.6253 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.828 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.6085 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.2083 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.3552 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8454 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.1054 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1899 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.8593 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0775 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9235 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.4945 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.3515 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0742 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) -179.9975 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.7728 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1505 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0922 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9521 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9846 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.029 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0412 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9912 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9142 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0358 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190764 5.343901 7.724501 2 9 0 -0.329449 7.413394 1.480342 3 9 0 2.979694 10.161963 4.814411 4 8 0 2.742712 5.924900 5.047978 5 1 0 1.793279 5.749212 5.016852 6 7 0 5.123517 6.102792 1.592572 7 7 0 4.904818 8.157564 2.514438 8 7 0 4.748803 7.196861 3.450203 9 7 0 1.894989 7.712880 8.752999 10 7 0 -0.120241 9.175078 15.933936 11 6 0 5.127307 7.450661 1.422639 12 6 0 4.877236 5.981670 2.881367 13 6 0 4.435289 7.538673 4.812257 14 6 0 2.942117 7.316138 5.145048 15 6 0 2.031345 8.100122 4.136883 16 6 0 1.214604 7.398304 3.245242 17 6 0 0.449507 8.102250 2.327022 18 6 0 0.413391 9.500344 2.323220 19 6 0 1.258625 10.157744 3.183347 20 6 0 2.072200 9.492240 4.052196 21 6 0 2.592122 7.835283 6.479893 22 6 0 2.219599 7.112606 7.602423 23 6 0 1.741289 5.491677 9.351183 24 6 0 1.635964 6.830639 9.731971 25 6 0 1.261840 7.311126 11.071243 26 6 0 1.077488 6.430503 12.144861 27 6 0 0.721753 6.905797 13.396490 28 6 0 0.545357 8.281334 13.594106 29 6 0 0.730428 9.170812 12.527608 30 6 0 1.085679 8.685407 11.280073 31 6 0 0.178226 8.775242 14.884798 32 1 0 5.305167 7.926676 0.468054 33 1 0 4.782741 5.062424 3.441047 34 1 0 1.208766 6.315865 3.197531 35 1 0 -0.322779 10.007337 1.701602 36 1 0 2.609463 8.912071 6.611832 37 1 0 1.565893 4.610387 9.952669 38 1 0 1.217437 5.362494 12.014314 39 1 0 0.581454 6.219776 14.224721 40 1 0 0.593882 10.235467 12.683881 41 1 0 1.231380 9.364599 10.447536 42 1 0 4.695955 8.585615 4.955313 43 1 0 5.025394 6.916173 5.490394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.044416 0.000000 3 F 5.683727 5.442524 0.000000 4 O 2.793918 4.937795 4.250108 0.000000 5 H 2.766520 4.447739 4.573941 0.966053 0.000000 6 N 6.839409 5.609377 5.608306 4.199966 4.789697 7 N 6.513643 5.387086 3.607436 4.009778 4.663037 8 N 5.314757 5.451227 3.712498 2.862721 3.644887 9 N 2.599491 7.611133 4.763094 4.200320 4.221982 10 N 9.349518 14.562063 11.585654 11.715982 11.600899 11 C 7.264653 5.457188 4.844328 4.599709 5.189319 12 C 5.574928 5.578734 4.981182 3.041976 3.758340 13 C 4.282065 5.815503 3.000068 2.350456 3.197537 14 C 3.332841 4.913519 2.865215 1.408803 1.947182 15 C 4.526938 3.619690 2.368459 2.463276 2.521468 16 C 5.023666 2.345037 3.635333 2.784940 2.488568 17 C 6.306603 1.340956 4.102605 4.171720 3.818075 18 C 7.043360 2.370151 3.637263 5.062988 4.819828 19 C 6.683117 3.599119 2.371174 4.857606 4.804452 20 C 5.541534 4.087046 1.361266 3.763918 3.875386 21 C 2.813738 5.805952 2.887470 2.392200 2.670268 22 C 1.773148 6.638372 4.201111 2.865219 2.953941 23 C 1.694096 8.362481 6.627783 4.439381 4.342286 24 C 2.558931 8.502460 6.089805 4.897452 4.840101 25 C 3.991686 9.722553 7.087048 6.355653 6.275162 26 C 4.686114 10.801736 8.442611 7.307143 7.196181 27 C 6.063742 11.973189 9.452671 8.645466 8.526675 28 C 6.766694 12.176284 9.303000 9.133315 9.029853 29 C 6.312501 11.236278 8.095368 8.398220 8.321566 30 C 5.002896 9.982752 6.897268 7.014639 6.953408 31 C 8.191109 13.483019 10.544378 10.557654 10.447086 32 H 8.308204 5.747789 5.412500 5.616848 6.145427 33 H 5.014534 5.958684 5.580538 2.736386 3.448437 34 H 4.733127 2.553314 4.532434 2.435159 1.993158 35 H 8.021274 2.603371 4.540904 6.104241 5.796569 36 H 3.761008 6.100445 2.220366 3.374401 3.635079 37 H 2.427599 9.123020 7.695487 5.212373 5.070593 38 H 4.398887 10.842675 8.830575 7.153502 7.031758 39 H 6.753510 12.832524 10.480760 9.432423 9.299183 40 H 7.146531 11.590338 8.223507 9.028038 8.963726 41 H 4.949884 9.308811 5.951848 6.578061 6.548213 42 H 4.945007 6.221271 2.334584 3.301992 4.058879 43 H 3.936800 6.708359 3.895766 2.527644 3.468804 6 7 8 9 10 6 N 0.000000 7 N 2.262688 0.000000 8 N 2.188194 1.350166 0.000000 9 N 8.017948 6.940926 6.044020 0.000000 10 N 15.575965 14.365566 13.544908 7.600331 0.000000 11 C 1.358544 1.319559 2.078147 8.015660 15.527012 12 C 1.317695 2.206788 1.347872 6.809328 14.336743 13 C 3.591906 2.425584 1.438860 4.691792 12.129403 14 C 4.341751 3.388260 2.480089 3.777723 11.368105 15 C 4.474861 3.300375 2.944824 4.634336 12.039739 16 C 4.437260 3.837738 3.545864 5.558531 12.881836 17 C 5.136499 4.459594 4.534888 6.598045 13.661028 18 C 5.853417 4.691752 5.037055 6.836097 13.625056 19 C 5.823281 4.212231 4.584690 6.115827 12.862520 20 C 5.181568 3.488522 3.577060 5.029421 12.086486 21 C 5.770217 4.601876 3.773311 2.380753 9.926273 22 C 6.750613 5.847216 4.862602 1.337732 8.896221 23 C 8.485810 7.990992 6.839178 2.305470 7.769516 24 C 8.884965 8.033612 7.020291 1.343067 6.858938 25 C 10.306204 9.338451 8.381660 2.436502 5.387973 26 C 11.306129 10.506010 9.469051 3.717193 4.829528 27 C 12.623503 11.725358 10.734546 4.856941 3.506740 28 C 13.028524 11.907110 11.033758 5.057763 2.591641 29 C 12.177315 10.895677 10.121418 4.210635 3.510944 30 C 10.808410 9.576054 8.771608 2.826110 4.832438 31 C 14.431950 13.256998 12.414968 6.455606 1.161741 32 H 2.150369 2.097922 3.120158 8.961882 16.437368 33 H 2.148338 3.233172 2.134727 6.601580 14.036575 34 H 4.236339 4.185603 3.656755 5.769383 13.120876 35 H 6.702201 5.604474 6.056180 7.739846 14.258086 36 H 6.277380 4.756740 4.185047 2.555998 9.717102 37 H 9.207344 8.891466 7.687836 3.342600 7.710708 38 H 11.154291 10.566780 9.443487 4.076710 5.629265 39 H 13.424427 12.632389 11.593608 5.821897 3.485341 40 H 12.673348 11.239192 10.571533 4.848522 3.492457 41 H 10.207768 8.825256 8.126132 2.457643 5.653617 42 H 4.201815 2.486910 2.048606 4.798906 12.003057 43 H 3.982993 3.226749 2.077900 4.591162 11.859502 11 12 13 14 15 11 C 0.000000 12 C 2.085272 0.000000 13 C 3.460657 2.519507 0.000000 14 C 4.318504 3.263394 1.545909 0.000000 15 C 4.168201 3.763411 2.559355 1.568609 0.000000 16 C 4.316696 3.943873 3.584418 2.569108 1.398084 17 C 4.808772 4.940541 4.730800 3.843481 2.403709 18 C 5.218548 5.711262 5.120461 4.373548 2.804955 19 C 5.039354 5.533999 4.427649 3.841503 2.395858 20 C 4.518439 4.643616 3.158845 2.585827 1.395289 21 C 5.670178 4.648335 2.503248 1.474388 2.423697 22 C 6.838038 5.534475 3.588292 2.569465 3.608405 23 C 8.841071 7.206440 5.661243 4.739432 5.837554 24 C 9.034317 7.626097 5.704482 4.793913 5.750906 25 C 10.395040 9.050559 7.021215 6.159801 7.021396 26 C 11.506858 10.022567 8.140635 7.297847 8.235604 27 C 12.770234 11.344155 9.374429 8.554805 9.427712 28 C 13.031841 11.782037 9.633482 8.835307 9.574970 29 C 12.066971 10.973450 8.713008 7.926764 8.558214 30 C 10.725127 9.603351 7.373434 6.554372 7.229246 31 C 14.404084 13.189658 11.004897 10.228920 10.927374 32 H 1.081415 3.128938 4.447397 5.275513 4.920193 33 H 3.145850 1.080363 2.851798 3.372053 4.157160 34 H 4.448928 3.697204 3.809600 2.792467 2.177750 35 H 6.026429 6.681167 6.197554 5.455219 3.887153 36 H 5.950040 5.257986 2.908321 2.192970 2.668118 37 H 9.670172 7.927718 6.575114 5.685798 6.798401 38 H 11.481772 9.858408 8.182905 7.346976 8.379198 39 H 13.640864 12.131864 10.256023 9.445380 10.363511 40 H 12.454824 11.512219 9.164691 8.418474 8.926207 41 H 10.014498 9.054468 6.734642 5.936261 6.485614 42 H 3.735501 3.333863 1.088347 2.173367 2.829431 43 H 4.103985 2.775296 1.093435 2.149251 3.492571 16 17 18 19 20 16 C 0.000000 17 C 1.387099 0.000000 18 C 2.431181 1.398565 0.000000 19 C 2.760486 2.369181 1.373468 0.000000 20 C 2.402335 2.746166 2.396053 1.363708 0.000000 21 C 3.542806 4.680642 4.979682 4.247265 2.984885 22 C 4.480699 5.651767 6.069074 5.452024 4.276505 23 C 6.418344 7.604119 8.199085 7.749022 6.647802 24 C 6.525139 7.606441 7.969417 7.355031 6.287628 25 C 7.826629 8.817435 9.057619 8.385831 7.394658 26 C 8.953136 9.978931 10.311624 9.707413 8.709472 27 C 10.175131 11.137268 11.377349 10.731807 9.789240 28 C 10.408008 11.268915 11.337384 10.602527 9.738870 29 C 9.462480 10.260248 10.214629 9.411070 8.586983 30 C 8.138290 8.994549 9.018942 8.231322 7.339374 31 C 11.766448 12.578722 12.584686 11.832266 11.020276 32 H 4.972389 5.202309 5.463290 5.359570 5.074361 33 H 4.269224 5.409114 6.327393 6.200653 5.229130 34 H 1.083505 2.127307 3.396756 3.842229 3.400783 35 H 3.399033 2.148704 1.088759 2.172332 3.395075 36 H 3.946017 4.866294 4.853967 3.889855 2.678990 37 H 7.272239 8.461082 9.135011 8.757357 7.674921 38 H 9.002286 10.096514 10.568141 10.048985 9.010036 39 H 11.060686 12.046426 12.346502 11.742151 10.789422 40 H 9.875358 10.575254 10.388276 9.524078 8.788845 41 H 7.465899 8.255156 8.166520 7.307412 6.451639 42 H 4.056336 5.017358 5.109305 4.174529 2.919192 43 H 4.449188 5.687921 6.162751 5.478941 4.174433 21 22 23 24 25 21 C 0.000000 22 C 1.386040 0.000000 23 C 3.802723 2.431944 0.000000 24 C 3.535471 2.226008 1.396034 0.000000 25 C 4.808834 3.604085 2.549288 1.471220 0.000000 26 C 6.029874 4.733226 3.021036 2.508793 1.400763 27 C 7.225063 5.988115 4.404963 3.777583 2.421313 28 C 7.416214 6.330030 5.216784 4.267321 2.796335 29 C 6.467179 5.541777 4.964630 3.756594 2.421122 30 C 5.102334 4.157474 3.788185 2.477822 1.401175 31 C 8.795046 7.743678 6.621620 5.697202 4.226234 32 H 6.596300 7.815539 9.876255 10.024196 11.364639 33 H 4.660702 5.299999 6.660660 7.252896 8.699040 34 H 3.872494 4.589079 6.231396 6.568591 7.936543 35 H 6.003876 7.047186 9.119629 8.855219 9.877791 36 H 1.084980 2.090774 4.467310 3.874961 4.925998 37 H 4.849048 3.494580 1.081306 2.232294 2.938987 38 H 6.215646 4.850980 2.717237 2.745852 2.165299 39 H 8.163027 6.880080 5.062284 4.655100 3.405642 40 H 6.945741 6.181944 5.909904 4.625210 3.405663 41 H 4.464596 3.760681 4.057280 2.663959 2.146320 42 H 2.704341 3.912709 6.134018 5.938009 7.128961 43 H 2.782927 3.517348 5.265000 5.430149 6.742863 26 27 28 29 30 26 C 0.000000 27 C 1.385290 0.000000 28 C 2.410198 1.400810 0.000000 29 C 2.788591 2.425968 1.401014 0.000000 30 C 2.415060 2.789027 2.410388 1.384978 0.000000 31 C 3.716683 2.450572 1.429900 2.453109 3.718277 32 H 12.508382 13.754793 13.966919 12.957969 11.630972 33 H 9.558080 10.908734 11.463045 10.764092 9.393860 34 H 8.949027 10.227608 10.601507 9.768821 8.423620 35 H 11.127270 12.144175 12.048419 10.909236 9.771303 36 H 6.254561 7.322579 7.308250 6.212417 4.915869 37 H 2.890859 4.223906 5.270428 5.303375 4.312586 38 H 1.085021 2.130235 3.386305 3.873491 3.405616 39 H 2.148552 1.084563 2.156154 3.407492 3.873568 40 H 3.873264 3.407472 2.156270 1.084692 2.148308 41 H 3.393157 3.873209 3.397792 2.148303 1.084273 42 H 8.332311 9.479955 9.588994 8.567819 7.283313 43 H 7.752661 9.001543 9.359730 8.547076 7.223014 31 32 33 34 35 31 C 0.000000 32 H 15.324754 0.000000 33 H 12.882003 4.161197 0.000000 34 H 11.987609 5.179310 3.795222 0.000000 35 H 13.250121 6.125729 7.317388 4.267364 0.000000 36 H 8.623897 6.781138 5.440294 4.512171 5.823058 37 H 6.602843 10.720907 7.276926 6.976251 10.038638 38 H 4.578918 12.514019 9.289905 8.868182 11.414852 39 H 2.669963 14.644892 11.630903 11.045437 13.114563 40 H 2.673773 13.294855 11.390211 10.282617 11.022829 41 H 4.598452 10.874439 8.956102 7.864977 8.906171 42 H 10.910569 4.576115 3.835806 4.516863 6.147814 43 H 10.733406 5.130623 2.774002 4.492687 7.246598 36 37 38 39 40 36 H 0.000000 37 H 5.545693 0.000000 38 H 6.612416 2.222041 0.000000 39 H 8.325705 4.670084 2.454650 0.000000 40 H 6.533278 6.328180 4.958126 4.301177 0.000000 41 H 4.100795 4.791589 4.297887 4.957766 2.483154 42 H 2.684042 7.111490 8.504005 10.413849 8.903920 43 H 3.328356 6.098909 7.712067 9.824563 9.077570 41 42 43 41 H 0.000000 42 H 6.540231 0.000000 43 H 6.705415 1.783782 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3179567 0.0584191 0.0553545 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2805.3547155701 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-23721.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36855075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2669 2457. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3304 3194. Error on total polarization charges = 0.00494 SCF Done: E(RPBE1PBE) = -1753.08606686 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0069 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The largest alpha MO coefficient is 0.10872592D+02 **** Warning!!: The smallest alpha delta epsilon is 0.38728451D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 1.8819, EpsInf= 1.8904) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 1.8819, EpsInf= 1.8904) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 1.64D+03 2.13D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 3.27D+02 3.83D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 3.76D+00 2.58D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 2.38D-02 1.64D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 7.98D-05 9.37D-04. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 1.56D-07 3.21D-05. 59 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 2.07D-10 1.01D-06. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 2.47D-13 2.83D-08. 2 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 4.17D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 836 with 132 vectors. Isotropic polarizability for W= 0.000000 475.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.11809 -24.79999 -24.79936 -19.27866 -14.49670 Alpha occ. eigenvalues -- -14.43936 -14.42511 -14.41185 -14.39298 -10.35541 Alpha occ. eigenvalues -- -10.34368 -10.33102 -10.32522 -10.32152 -10.31732 Alpha occ. eigenvalues -- -10.30332 -10.30267 -10.30247 -10.30182 -10.28990 Alpha occ. eigenvalues -- -10.28950 -10.28462 -10.27991 -10.27981 -10.27796 Alpha occ. eigenvalues -- -10.27679 -10.27012 -10.25951 -10.25297 -10.23943 Alpha occ. eigenvalues -- -8.08563 -6.02247 -6.01884 -6.01658 -1.25983 Alpha occ. eigenvalues -- -1.25336 -1.12146 -1.11037 -1.03552 -0.94639 Alpha occ. eigenvalues -- -0.94095 -0.92076 -0.90496 -0.87910 -0.86768 Alpha occ. eigenvalues -- -0.86554 -0.83809 -0.80645 -0.80398 -0.77914 Alpha occ. eigenvalues -- -0.77121 -0.74734 -0.69888 -0.68834 -0.66174 Alpha occ. eigenvalues -- -0.65712 -0.64242 -0.63706 -0.62792 -0.61612 Alpha occ. eigenvalues -- -0.60357 -0.59375 -0.57628 -0.56869 -0.55786 Alpha occ. eigenvalues -- -0.54907 -0.54048 -0.52720 -0.52138 -0.51501 Alpha occ. eigenvalues -- -0.50177 -0.48996 -0.48715 -0.48203 -0.47914 Alpha occ. eigenvalues -- -0.47477 -0.46634 -0.46312 -0.45575 -0.45504 Alpha occ. eigenvalues -- -0.44593 -0.44350 -0.43909 -0.43388 -0.43112 Alpha occ. eigenvalues -- -0.42463 -0.40806 -0.40593 -0.39440 -0.39176 Alpha occ. eigenvalues -- -0.38445 -0.38317 -0.38000 -0.36815 -0.35480 Alpha occ. eigenvalues -- -0.34629 -0.34205 -0.34049 -0.33170 -0.32549 Alpha occ. eigenvalues -- -0.30576 -0.29802 -0.29310 -0.28197 -0.27500 Alpha occ. eigenvalues -- -0.27201 -0.25087 -0.19884 Alpha virt. eigenvalues -- -0.16011 -0.07782 -0.03039 -0.01966 -0.00126 Alpha virt. eigenvalues -- 0.00317 0.01039 0.01139 0.03307 0.03476 Alpha virt. eigenvalues -- 0.05677 0.06258 0.07752 0.09898 0.10150 Alpha virt. eigenvalues -- 0.10495 0.11237 0.12477 0.13775 0.14159 Alpha virt. eigenvalues -- 0.14514 0.15088 0.15610 0.16380 0.16797 Alpha virt. eigenvalues -- 0.17489 0.17522 0.17786 0.18239 0.18954 Alpha virt. eigenvalues -- 0.19829 0.20206 0.20767 0.21759 0.22358 Alpha virt. eigenvalues -- 0.23266 0.23803 0.24992 0.25727 0.26854 Alpha virt. eigenvalues -- 0.27289 0.28380 0.29286 0.29986 0.31358 Alpha virt. eigenvalues -- 0.32014 0.32929 0.33991 0.34686 0.35159 Alpha virt. eigenvalues -- 0.36096 0.37075 0.38604 0.40189 0.40532 Alpha virt. eigenvalues -- 0.41346 0.43894 0.44559 0.45296 0.47075 Alpha virt. eigenvalues -- 0.48059 0.48525 0.49594 0.49716 0.50079 Alpha virt. eigenvalues -- 0.50746 0.51581 0.52423 0.53266 0.53788 Alpha virt. eigenvalues -- 0.53926 0.54191 0.54685 0.55080 0.55804 Alpha virt. eigenvalues -- 0.56457 0.56655 0.57637 0.57708 0.57984 Alpha virt. eigenvalues -- 0.58793 0.59508 0.59646 0.60074 0.60147 Alpha virt. eigenvalues -- 0.60849 0.61713 0.62467 0.62790 0.62862 Alpha virt. eigenvalues -- 0.64122 0.64645 0.65296 0.65923 0.66721 Alpha virt. eigenvalues -- 0.66790 0.67025 0.67318 0.67862 0.68846 Alpha virt. eigenvalues -- 0.70740 0.70859 0.71321 0.71898 0.72555 Alpha virt. eigenvalues -- 0.72942 0.73177 0.74149 0.74820 0.75892 Alpha virt. eigenvalues -- 0.76469 0.77288 0.77725 0.78006 0.78596 Alpha virt. eigenvalues -- 0.79143 0.79315 0.79944 0.80509 0.81207 Alpha virt. eigenvalues -- 0.82097 0.82780 0.83271 0.83650 0.84129 Alpha virt. eigenvalues -- 0.84811 0.85230 0.85854 0.86435 0.86898 Alpha virt. eigenvalues -- 0.87324 0.88015 0.88550 0.88847 0.89185 Alpha virt. eigenvalues -- 0.90316 0.90483 0.90780 0.91829 0.92807 Alpha virt. eigenvalues -- 0.93220 0.94331 0.94783 0.95437 0.96538 Alpha virt. eigenvalues -- 0.97426 0.98508 0.99183 0.99901 1.01045 Alpha virt. eigenvalues -- 1.01647 1.02811 1.04274 1.05586 1.06293 Alpha virt. eigenvalues -- 1.07842 1.10435 1.11308 1.11753 1.12877 Alpha virt. eigenvalues -- 1.13388 1.15481 1.16426 1.16688 1.18181 Alpha virt. eigenvalues -- 1.19683 1.20616 1.21556 1.22577 1.22900 Alpha virt. eigenvalues -- 1.23887 1.24348 1.25080 1.25778 1.27893 Alpha virt. eigenvalues -- 1.28092 1.29634 1.30284 1.30810 1.31536 Alpha virt. eigenvalues -- 1.31973 1.33816 1.34967 1.35633 1.35953 Alpha virt. eigenvalues -- 1.36411 1.36800 1.37205 1.37882 1.38630 Alpha virt. eigenvalues -- 1.39260 1.40526 1.41401 1.42556 1.42962 Alpha virt. eigenvalues -- 1.43965 1.44751 1.46193 1.46982 1.47501 Alpha virt. eigenvalues -- 1.47743 1.49121 1.50111 1.50183 1.51098 Alpha virt. eigenvalues -- 1.52255 1.52358 1.53519 1.54555 1.55441 Alpha virt. eigenvalues -- 1.58081 1.58852 1.61726 1.62469 1.64199 Alpha virt. eigenvalues -- 1.66704 1.67206 1.69023 1.70677 1.72036 Alpha virt. eigenvalues -- 1.72890 1.74933 1.75902 1.76620 1.77155 Alpha virt. eigenvalues -- 1.77546 1.78737 1.79417 1.80218 1.81052 Alpha virt. eigenvalues -- 1.81952 1.82453 1.83536 1.83852 1.84656 Alpha virt. eigenvalues -- 1.85782 1.87238 1.88195 1.88709 1.88904 Alpha virt. eigenvalues -- 1.89404 1.91345 1.91561 1.92171 1.92492 Alpha virt. eigenvalues -- 1.93336 1.93481 1.95058 1.95597 1.96133 Alpha virt. eigenvalues -- 1.96394 1.97210 1.97342 1.98742 2.00134 Alpha virt. eigenvalues -- 2.00646 2.01541 2.02724 2.03121 2.03736 Alpha virt. eigenvalues -- 2.04969 2.05372 2.06294 2.06456 2.07450 Alpha virt. eigenvalues -- 2.08803 2.09757 2.10373 2.11003 2.11870 Alpha virt. eigenvalues -- 2.13235 2.13512 2.15503 2.16702 2.17212 Alpha virt. eigenvalues -- 2.19463 2.20367 2.22383 2.23210 2.24692 Alpha virt. eigenvalues -- 2.24878 2.25870 2.26740 2.27968 2.28538 Alpha virt. eigenvalues -- 2.28780 2.30383 2.31046 2.31469 2.31809 Alpha virt. eigenvalues -- 2.32704 2.33062 2.34773 2.36036 2.36931 Alpha virt. eigenvalues -- 2.38223 2.39021 2.39189 2.39967 2.40546 Alpha virt. eigenvalues -- 2.41949 2.43101 2.43889 2.44837 2.45295 Alpha virt. eigenvalues -- 2.47500 2.47848 2.48680 2.49511 2.49891 Alpha virt. eigenvalues -- 2.50448 2.51793 2.52366 2.53384 2.53729 Alpha virt. eigenvalues -- 2.55367 2.55808 2.57324 2.58452 2.60147 Alpha virt. eigenvalues -- 2.60516 2.61034 2.62211 2.63557 2.64218 Alpha virt. eigenvalues -- 2.64373 2.64635 2.64796 2.66317 2.67141 Alpha virt. eigenvalues -- 2.67672 2.68924 2.70248 2.70944 2.71324 Alpha virt. eigenvalues -- 2.72590 2.75083 2.77287 2.77659 2.79046 Alpha virt. eigenvalues -- 2.81493 2.82859 2.83527 2.83908 2.83936 Alpha virt. eigenvalues -- 2.85468 2.87991 2.89737 2.91463 2.94443 Alpha virt. eigenvalues -- 2.96275 2.96640 2.98116 2.99467 3.05114 Alpha virt. eigenvalues -- 3.05386 3.07443 3.08434 3.10060 3.13328 Alpha virt. eigenvalues -- 3.15300 3.17407 3.19355 3.19659 3.21966 Alpha virt. eigenvalues -- 3.25650 3.27459 3.31437 3.33933 3.36519 Alpha virt. eigenvalues -- 3.39619 3.41835 3.42779 3.44916 3.45633 Alpha virt. eigenvalues -- 3.50210 3.51896 3.52371 3.58500 3.68496 Alpha virt. eigenvalues -- 3.81308 3.84395 3.95794 4.05018 4.06258 Alpha virt. eigenvalues -- 4.07197 4.10383 4.12596 4.14004 4.15953 Alpha virt. eigenvalues -- 4.16246 4.18477 4.19968 4.23677 4.24342 Alpha virt. eigenvalues -- 4.30038 4.33875 4.35561 4.39856 4.42930 Alpha virt. eigenvalues -- 4.43438 4.44322 4.48347 4.54948 4.63900 Alpha virt. eigenvalues -- 4.65999 4.72379 4.79724 4.91763 5.24938 Alpha virt. eigenvalues -- 5.56498 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.278016 -0.000000 -0.000003 0.022187 -0.000371 0.000000 2 F -0.000000 9.091977 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.127921 0.000010 0.000001 -0.000000 4 O 0.022187 0.000000 0.000010 8.206301 0.287138 -0.000053 5 H -0.000371 0.000000 0.000001 0.287138 0.388749 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000053 0.000004 6.747247 7 N 0.000000 0.000000 -0.000059 0.000116 0.000002 -0.066317 8 N -0.000033 -0.000000 -0.000386 -0.002040 -0.000234 -0.077104 9 N -0.074666 -0.000000 -0.000006 0.000239 0.000005 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000008 0.000005 0.000001 0.448895 12 C 0.000003 -0.000000 -0.000009 0.003391 -0.000317 0.510098 13 C 0.000015 0.000000 -0.003217 -0.068922 0.008730 0.005695 14 C -0.002415 -0.000020 -0.001698 0.198797 -0.026118 -0.000053 15 C 0.000926 0.004328 -0.063148 -0.035835 -0.005655 -0.000089 16 C -0.000022 -0.041012 0.002142 -0.004534 0.004766 -0.000221 17 C -0.000010 0.277954 0.000070 0.000921 -0.000043 -0.000013 18 C 0.000001 -0.042266 0.002007 -0.000009 -0.000035 0.000000 19 C -0.000003 0.004106 -0.039004 -0.000080 0.000010 0.000001 20 C -0.000075 0.000064 0.250349 0.002503 0.000426 0.000012 21 C -0.077705 0.000000 -0.002709 -0.056426 -0.003973 -0.000001 22 C 0.265088 0.000000 0.000791 -0.008258 0.001402 0.000000 23 C 0.300077 0.000000 0.000000 0.000612 -0.000172 0.000000 24 C -0.075825 0.000000 -0.000000 0.000024 -0.000002 0.000000 25 C 0.001772 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000141 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000155 -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 -0.042150 33 H 0.000033 -0.000000 0.000000 0.004366 -0.000167 -0.030168 34 H -0.000078 -0.000717 -0.000014 0.007301 0.001042 0.000011 35 H -0.000000 0.000077 -0.000008 -0.000000 -0.000000 0.000000 36 H 0.004417 -0.000000 0.018202 0.002695 -0.000043 -0.000000 37 H -0.028248 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000001 -0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 41 H 0.000095 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.013042 0.002863 -0.000205 -0.000168 43 H 0.000952 -0.000000 0.000148 -0.001507 -0.000320 0.000116 7 8 9 10 11 12 1 S 0.000000 -0.000033 -0.074666 -0.000000 -0.000000 0.000003 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000059 -0.000386 -0.000006 0.000000 0.000008 -0.000009 4 O 0.000116 -0.002040 0.000239 0.000000 0.000005 0.003391 5 H 0.000002 -0.000234 0.000005 0.000000 0.000001 -0.000317 6 N -0.066317 -0.077104 -0.000000 0.000000 0.448895 0.510098 7 N 6.789514 0.275587 -0.000000 0.000000 0.467205 -0.104503 8 N 0.275587 6.778810 0.000000 0.000000 -0.114826 0.363609 9 N -0.000000 0.000000 6.934636 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.707684 0.000000 0.000000 11 C 0.467205 -0.114826 0.000000 0.000000 4.711530 -0.126327 12 C -0.104503 0.363609 -0.000000 0.000000 -0.126327 4.711640 13 C -0.053547 0.232031 -0.000025 -0.000000 0.009404 -0.042433 14 C -0.001527 -0.046129 0.002651 -0.000000 -0.000088 -0.001630 15 C 0.000865 -0.005746 -0.000088 -0.000000 0.000348 0.000310 16 C -0.000733 0.004082 0.000000 0.000000 0.000170 0.001797 17 C 0.000050 -0.000136 -0.000000 0.000000 0.000095 0.000016 18 C -0.000049 0.000032 0.000000 0.000000 -0.000004 0.000002 19 C -0.000045 -0.000228 -0.000001 0.000000 -0.000009 -0.000014 20 C 0.003553 -0.002019 -0.000023 0.000000 0.000060 -0.000031 21 C -0.000125 0.005076 -0.050313 0.000000 -0.000001 0.000263 22 C -0.000001 -0.000013 0.382364 0.000000 -0.000000 -0.000002 23 C -0.000000 -0.000000 -0.113912 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.464452 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.064307 0.000012 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.005047 -0.000086 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000121 -0.000107 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000004 -0.096637 0.000000 0.000000 29 C -0.000000 0.000000 0.000644 -0.000033 0.000000 -0.000000 30 C -0.000000 0.000000 -0.009844 -0.000085 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.883033 0.000000 0.000000 32 H -0.049144 0.005514 -0.000000 0.000000 0.405609 0.006188 33 H 0.002899 -0.043948 -0.000000 0.000000 0.005893 0.392493 34 H -0.000047 0.000145 0.000000 0.000000 -0.000010 0.000665 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000009 0.000039 0.000845 -0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.003920 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000018 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000542 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000507 -0.000000 0.000000 41 H -0.000000 0.000000 0.015645 -0.000000 0.000000 0.000000 42 H 0.005007 -0.028356 0.000002 0.000000 -0.000096 0.003837 43 H 0.002583 -0.037456 -0.000025 0.000000 -0.000217 -0.000778 13 14 15 16 17 18 1 S 0.000015 -0.002415 0.000926 -0.000022 -0.000010 0.000001 2 F 0.000000 -0.000020 0.004328 -0.041012 0.277954 -0.042266 3 F -0.003217 -0.001698 -0.063148 0.002142 0.000070 0.002007 4 O -0.068922 0.198797 -0.035835 -0.004534 0.000921 -0.000009 5 H 0.008730 -0.026118 -0.005655 0.004766 -0.000043 -0.000035 6 N 0.005695 -0.000053 -0.000089 -0.000221 -0.000013 0.000000 7 N -0.053547 -0.001527 0.000865 -0.000733 0.000050 -0.000049 8 N 0.232031 -0.046129 -0.005746 0.004082 -0.000136 0.000032 9 N -0.000025 0.002651 -0.000088 0.000000 -0.000000 0.000000 10 N -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.009404 -0.000088 0.000348 0.000170 0.000095 -0.000004 12 C -0.042433 -0.001630 0.000310 0.001797 0.000016 0.000002 13 C 5.049019 0.341367 -0.081768 -0.007045 -0.000028 -0.000048 14 C 0.341367 4.994099 0.229288 -0.043096 0.004019 -0.000247 15 C -0.081768 0.229288 5.302560 0.428874 -0.024211 -0.015767 16 C -0.007045 -0.043096 0.428874 5.214520 0.492498 -0.086675 17 C -0.000028 0.004019 -0.024211 0.492498 4.504227 0.493554 18 C -0.000048 -0.000247 -0.015767 -0.086675 0.493554 5.082839 19 C 0.000827 0.007956 -0.069004 -0.057320 -0.022940 0.472304 20 C 0.000848 -0.043063 0.476491 -0.042929 -0.024883 -0.057905 21 C -0.078608 0.372053 -0.074473 0.000996 0.000062 -0.000144 22 C -0.001137 -0.027921 0.001413 0.000160 -0.000004 -0.000003 23 C -0.000001 0.000051 0.000008 -0.000001 -0.000000 -0.000000 24 C 0.000004 -0.000172 0.000004 0.000000 0.000000 -0.000000 25 C 0.000000 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 26 C -0.000000 -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 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 30 C -0.000000 -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 -0.000130 0.000003 0.000003 0.000005 0.000001 0.000000 33 H 0.002272 -0.000311 0.000105 0.000046 -0.000000 0.000000 34 H -0.000750 -0.008962 -0.044368 0.358683 -0.015800 0.006156 35 H 0.000001 0.000013 0.000541 0.005131 -0.043690 0.367568 36 H -0.001464 -0.023975 -0.009329 -0.000214 0.000012 -0.000017 37 H -0.000000 -0.000002 -0.000000 -0.000000 0.000000 -0.000000 38 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 40 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.374188 -0.029580 -0.005892 0.000061 0.000011 -0.000011 43 H 0.385859 -0.042420 0.006100 0.000015 -0.000000 0.000000 19 20 21 22 23 24 1 S -0.000003 -0.000075 -0.077705 0.265088 0.300077 -0.075825 2 F 0.004106 0.000064 0.000000 0.000000 0.000000 0.000000 3 F -0.039004 0.250349 -0.002709 0.000791 0.000000 -0.000000 4 O -0.000080 0.002503 -0.056426 -0.008258 0.000612 0.000024 5 H 0.000010 0.000426 -0.003973 0.001402 -0.000172 -0.000002 6 N 0.000001 0.000012 -0.000001 0.000000 0.000000 0.000000 7 N -0.000045 0.003553 -0.000125 -0.000001 -0.000000 -0.000000 8 N -0.000228 -0.002019 0.005076 -0.000013 -0.000000 -0.000000 9 N -0.000001 -0.000023 -0.050313 0.382364 -0.113912 0.464452 10 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.000009 0.000060 -0.000001 -0.000000 -0.000000 -0.000000 12 C -0.000014 -0.000031 0.000263 -0.000002 -0.000000 0.000000 13 C 0.000827 0.000848 -0.078608 -0.001137 -0.000001 0.000004 14 C 0.007956 -0.043063 0.372053 -0.027921 0.000051 -0.000172 15 C -0.069004 0.476491 -0.074473 0.001413 0.000008 0.000004 16 C -0.057320 -0.042929 0.000996 0.000160 -0.000001 0.000000 17 C -0.022940 -0.024883 0.000062 -0.000004 -0.000000 0.000000 18 C 0.472304 -0.057905 -0.000144 -0.000003 -0.000000 -0.000000 19 C 5.288316 0.566840 0.001517 -0.000015 0.000000 0.000000 20 C 0.566840 4.544105 -0.002849 0.000202 0.000000 0.000000 21 C 0.001517 -0.002849 5.243239 0.454750 0.005229 0.004747 22 C -0.000015 0.000202 0.454750 5.023464 -0.057945 -0.065492 23 C 0.000000 0.000000 0.005229 -0.057945 5.497300 0.455275 24 C 0.000000 0.000000 0.004747 -0.065492 0.455275 4.683481 25 C 0.000000 0.000000 -0.000194 0.012291 -0.071959 0.344219 26 C -0.000000 0.000000 0.000004 -0.000078 -0.017678 -0.045073 27 C -0.000000 -0.000000 -0.000000 0.000002 0.000096 0.006179 28 C 0.000000 0.000000 0.000000 0.000001 -0.000001 0.000613 29 C -0.000000 -0.000000 -0.000000 -0.000015 -0.000215 0.006743 30 C -0.000000 -0.000000 -0.000023 -0.000062 0.011422 -0.041290 31 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 32 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000005 0.000038 -0.000000 0.000000 0.000000 34 H 0.000066 0.003317 0.000587 -0.000018 -0.000000 -0.000000 35 H -0.031006 0.002798 0.000003 -0.000000 0.000000 0.000000 36 H 0.000187 -0.000420 0.351061 -0.026746 0.000055 0.000409 37 H 0.000000 0.000000 -0.000081 0.002661 0.360722 -0.006279 38 H -0.000000 0.000000 0.000000 -0.000003 0.004257 -0.010475 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000005 -0.000167 40 H 0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000161 41 H -0.000000 -0.000000 -0.000036 -0.000316 0.000585 -0.011153 42 H 0.000096 0.000858 -0.000590 0.000160 0.000000 0.000000 43 H -0.000001 0.000007 -0.002018 0.001018 -0.000002 -0.000001 25 26 27 28 29 30 1 S 0.001772 0.000141 0.000001 -0.000001 0.000014 0.000155 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 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 7 N -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 8 N 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 N -0.064307 0.005047 -0.000121 -0.000004 0.000644 -0.009844 10 N 0.000012 -0.000086 -0.000107 -0.096637 -0.000033 -0.000085 11 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 12 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 13 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 C 0.000002 -0.000000 0.000000 0.000000 0.000000 -0.000000 15 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 16 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 C -0.000194 0.000004 -0.000000 0.000000 -0.000000 -0.000023 22 C 0.012291 -0.000078 0.000002 0.000001 -0.000015 -0.000062 23 C -0.071959 -0.017678 0.000096 -0.000001 -0.000215 0.011422 24 C 0.344219 -0.045073 0.006179 0.000613 0.006743 -0.041290 25 C 4.841395 0.543597 -0.030164 -0.021818 -0.034367 0.504129 26 C 0.543597 4.948246 0.513617 -0.042132 -0.046371 -0.065592 27 C -0.030164 0.513617 4.848238 0.541401 -0.032655 -0.045317 28 C -0.021818 -0.042132 0.541401 4.902116 0.535272 -0.039802 29 C -0.034367 -0.046371 -0.032655 0.535272 4.872663 0.494154 30 C 0.504129 -0.065592 -0.045317 -0.039802 0.494154 4.965410 31 C 0.001093 0.005166 -0.040673 0.245078 -0.040776 0.004749 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000015 0.000000 -0.000000 0.000000 0.000000 -0.000005 37 H -0.004767 0.002308 0.000070 0.000001 0.000001 -0.000179 38 H -0.036080 0.372765 -0.031091 0.003421 0.000506 0.004404 39 H 0.002668 -0.028735 0.379671 -0.037306 0.003813 0.000538 40 H 0.002780 0.000491 0.003881 -0.038559 0.380561 -0.028225 41 H -0.037553 0.004305 0.000447 0.003385 -0.032586 0.377668 42 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 43 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000033 -0.000078 -0.000000 0.004417 2 F 0.000000 -0.000000 -0.000000 -0.000717 0.000077 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000014 -0.000008 0.018202 4 O 0.000000 0.000000 0.004366 0.007301 -0.000000 0.002695 5 H 0.000000 0.000000 -0.000167 0.001042 -0.000000 -0.000043 6 N 0.000000 -0.042150 -0.030168 0.000011 0.000000 -0.000000 7 N 0.000000 -0.049144 0.002899 -0.000047 -0.000000 -0.000009 8 N 0.000000 0.005514 -0.043948 0.000145 -0.000000 0.000039 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000845 10 N 0.883033 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.405609 0.005893 -0.000010 0.000000 -0.000000 12 C 0.000000 0.006188 0.392493 0.000665 -0.000000 -0.000005 13 C 0.000000 -0.000130 0.002272 -0.000750 0.000001 -0.001464 14 C 0.000000 0.000003 -0.000311 -0.008962 0.000013 -0.023975 15 C -0.000000 0.000003 0.000105 -0.044368 0.000541 -0.009329 16 C 0.000000 0.000005 0.000046 0.358683 0.005131 -0.000214 17 C -0.000000 0.000001 -0.000000 -0.015800 -0.043690 0.000012 18 C -0.000000 0.000000 0.000000 0.006156 0.367568 -0.000017 19 C -0.000000 0.000000 0.000000 0.000066 -0.031006 0.000187 20 C 0.000000 -0.000000 -0.000005 0.003317 0.002798 -0.000420 21 C -0.000000 -0.000000 0.000038 0.000587 0.000003 0.351061 22 C 0.000000 -0.000000 -0.000000 -0.000018 -0.000000 -0.026746 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000055 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000409 25 C 0.001093 0.000000 -0.000000 -0.000000 0.000000 -0.000015 26 C 0.005166 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040673 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.245078 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040776 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004749 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 31 C 4.680168 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.514107 -0.000104 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000104 0.488669 0.000065 0.000000 -0.000001 34 H -0.000000 0.000000 0.000065 0.538990 -0.000132 -0.000027 35 H 0.000000 0.000000 0.000000 -0.000132 0.538505 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000027 0.000000 0.472577 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000204 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.005080 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005277 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000174 -0.000000 -0.000000 0.000000 -0.000000 0.000078 42 H 0.000000 -0.000022 -0.000096 -0.000000 -0.000000 0.000510 43 H 0.000000 0.000006 0.001096 -0.000007 -0.000000 0.000127 37 38 39 40 41 42 1 S -0.028248 0.000001 -0.000000 -0.000000 0.000095 -0.000024 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 0.013042 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002863 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000205 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000168 7 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.005007 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028356 9 N 0.003920 0.000018 0.000001 -0.000003 0.015645 0.000002 10 N 0.000000 -0.000000 0.000542 0.000507 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000096 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.003837 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.374188 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.029580 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.005892 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000061 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000011 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000096 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000858 21 C -0.000081 0.000000 0.000000 -0.000000 -0.000036 -0.000590 22 C 0.002661 -0.000003 -0.000000 0.000000 -0.000316 0.000160 23 C 0.360722 0.004257 0.000005 0.000001 0.000585 0.000000 24 C -0.006279 -0.010475 -0.000167 -0.000161 -0.011153 0.000000 25 C -0.004767 -0.036080 0.002668 0.002780 -0.037553 0.000000 26 C 0.002308 0.372765 -0.028735 0.000491 0.004305 0.000000 27 C 0.000070 -0.031091 0.379671 0.003881 0.000447 -0.000000 28 C 0.000001 0.003421 -0.037306 -0.038559 0.003385 0.000000 29 C 0.000001 0.000506 0.003813 0.380561 -0.032586 0.000000 30 C -0.000179 0.004404 0.000538 -0.028225 0.377668 -0.000000 31 C 0.000000 -0.000204 -0.005080 -0.005277 -0.000174 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000022 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000096 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000078 0.000510 37 H 0.458829 0.002693 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002693 0.544882 -0.004242 0.000015 -0.000132 0.000000 39 H -0.000002 -0.004242 0.516485 -0.000131 0.000014 0.000000 40 H 0.000000 0.000015 -0.000131 0.514430 -0.003941 0.000000 41 H -0.000008 -0.000132 0.000014 -0.003941 0.507948 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.484059 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017590 43 1 S 0.000952 2 F -0.000000 3 F 0.000148 4 O -0.001507 5 H -0.000320 6 N 0.000116 7 N 0.002583 8 N -0.037456 9 N -0.000025 10 N 0.000000 11 C -0.000217 12 C -0.000778 13 C 0.385859 14 C -0.042420 15 C 0.006100 16 C 0.000015 17 C -0.000000 18 C 0.000000 19 C -0.000001 20 C 0.000007 21 C -0.002018 22 C 0.001018 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 0.000006 33 H 0.001096 34 H -0.000007 35 H -0.000000 36 H 0.000127 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017590 43 H 0.520784 Mulliken charges: 1 1 S 0.385585 2 F -0.294491 3 F -0.304430 4 O -0.561803 5 H 0.345377 6 N -0.495743 7 N -0.271273 8 N -0.306272 9 N -0.497131 10 N -0.494830 11 C 0.192356 12 C 0.281739 13 C -0.071138 14 C 0.149127 15 C -0.016791 16 C -0.230144 17 C 0.358268 18 C -0.221284 19 C -0.122555 20 C 0.321765 21 C -0.089361 22 C 0.042260 23 C -0.373809 24 C 0.289939 25 C 0.047266 26 C -0.149944 27 C -0.113476 28 C 0.044973 29 C -0.107352 30 C -0.132203 31 C 0.272898 32 H 0.160117 33 H 0.176825 34 H 0.153902 35 H 0.160200 36 H 0.211053 37 H 0.208360 38 H 0.149265 39 H 0.171927 40 H 0.173630 41 H 0.175729 42 H 0.197939 43 H 0.183529 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.385585 2 F -0.294491 3 F -0.304430 4 O -0.216426 6 N -0.495743 7 N -0.271273 8 N -0.306272 9 N -0.497131 10 N -0.494830 11 C 0.352472 12 C 0.458564 13 C 0.310330 14 C 0.149127 15 C -0.016791 16 C -0.076242 17 C 0.358268 18 C -0.061084 19 C -0.122555 20 C 0.321765 21 C 0.121693 22 C 0.042260 23 C -0.165449 24 C 0.289939 25 C 0.047266 26 C -0.000679 27 C 0.058451 28 C 0.044973 29 C 0.066278 30 C 0.043526 31 C 0.272898 APT charges: 1 1 S 0.253073 2 F -0.699946 3 F -0.312334 4 O -0.446532 5 H 0.191588 6 N -0.539451 7 N -0.266716 8 N -0.370449 9 N -0.118080 10 N -0.489313 11 C 0.257181 12 C 0.373754 13 C 0.477252 14 C 0.132625 15 C 0.235010 16 C -0.236693 17 C 0.714273 18 C 0.405330 19 C -0.602453 20 C 0.139150 21 C 0.314255 22 C 0.066157 23 C -0.542318 24 C 0.035107 25 C 0.191001 26 C -0.164924 27 C 0.038140 28 C -0.058515 29 C 0.011586 30 C -0.191311 31 C 0.368700 32 H 0.072259 33 H 0.105777 34 H 0.100286 35 H -0.004141 36 H 0.064634 37 H 0.145662 38 H 0.079406 39 H 0.058295 40 H 0.060830 41 H 0.105969 42 H 0.057849 43 H -0.011971 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.253073 2 F -0.699946 3 F -0.312334 4 O -0.254945 6 N -0.539451 7 N -0.266716 8 N -0.370449 9 N -0.118080 10 N -0.489313 11 C 0.329439 12 C 0.479530 13 C 0.523130 14 C 0.132625 15 C 0.235010 16 C -0.136407 17 C 0.714273 18 C 0.401189 19 C -0.602453 20 C 0.139150 21 C 0.378889 22 C 0.066157 23 C -0.396657 24 C 0.035107 25 C 0.191001 26 C -0.085517 27 C 0.096435 28 C -0.058515 29 C 0.072416 30 C -0.085342 31 C 0.368700 Electronic spatial extent (au): = 101856.2635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0883 Y= -6.6388 Z= 3.4413 Tot= 7.4782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.6146 YY= -272.7854 ZZ= -206.0733 XY= -7.7685 XZ= 29.4786 YZ= -41.2494 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 37.2099 YY= -51.9609 ZZ= 14.7511 XY= -7.7685 XZ= 29.4786 YZ= -41.2494 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1153.4885 YYY= -5119.3328 ZZZ= -5243.5075 XYY= -495.1757 XXY= -1393.1762 XXZ= -1177.1777 XZZ= -25.0460 YZZ= -2337.7903 YYZ= -1952.0032 XYZ= 156.1681 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7810.0370 YYYY= -74859.2924 ZZZZ= -108415.2613 XXXY= -8329.7809 XXXZ= -5494.7363 YYYX= -9708.8169 YYYZ= -36270.6233 ZZZX= -1823.6789 ZZZY= -50616.8813 XXYY= -12280.6659 XXZZ= -12663.7172 YYZZ= -34809.5792 XXYZ= -9136.2304 YYXZ= -1071.1071 ZZXY= -464.4689 N-N= 2.805354715570D+03 E-N=-9.715596364597D+03 KE= 1.740999278796D+03 Exact polarizability: 195.583 -44.926 380.452 -5.661-158.817 850.103 Approx polarizability: 326.958-247.8381281.056 287.840********2211.720 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.1932 -0.0018 -0.0017 0.0008 1.3948 3.6065 Low frequencies --- 14.2339 16.4155 27.5458 Diagonal vibrational polarizability: 175.9883322 118.8199216 159.8834011 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 14.2152 16.3760 27.5411 Red. masses -- 7.6326 4.3124 8.2866 Frc consts -- 0.0009 0.0007 0.0037 IR Inten -- 0.5318 0.0829 1.9549 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 -0.02 0.01 -0.02 0.00 -0.00 0.19 0.06 0.02 2 9 -0.15 0.01 0.22 0.05 -0.06 -0.06 0.02 0.06 -0.07 3 9 0.11 -0.03 -0.01 -0.07 0.01 0.00 -0.05 0.07 -0.01 4 8 0.10 -0.02 0.00 0.00 0.00 0.00 -0.06 0.07 0.00 5 1 0.10 -0.03 0.03 0.01 -0.01 -0.01 -0.07 0.08 0.05 6 7 -0.07 0.03 -0.12 0.05 0.04 0.03 -0.04 -0.23 0.10 7 7 -0.03 0.02 -0.08 0.00 0.04 0.03 -0.09 -0.15 -0.09 8 7 0.02 0.00 -0.08 0.01 0.03 0.02 -0.05 -0.06 0.00 9 7 0.09 -0.01 -0.00 -0.03 -0.00 -0.00 0.03 0.05 0.02 10 7 -0.18 0.05 -0.09 0.10 0.01 0.03 -0.20 -0.12 -0.00 11 6 -0.08 0.04 -0.10 0.03 0.04 0.03 -0.08 -0.24 -0.02 12 6 -0.00 0.01 -0.11 0.03 0.04 0.03 -0.02 -0.11 0.12 13 6 0.09 -0.02 -0.06 -0.02 0.03 0.02 -0.05 0.05 -0.02 14 6 0.10 -0.02 0.00 -0.02 0.01 0.00 -0.05 0.07 -0.01 15 6 0.05 -0.02 0.06 -0.02 -0.01 -0.01 -0.04 0.07 -0.02 16 6 -0.02 -0.01 0.11 0.01 -0.03 -0.03 -0.02 0.07 -0.04 17 6 -0.08 -0.00 0.17 0.02 -0.04 -0.04 -0.00 0.06 -0.06 18 6 -0.07 -0.00 0.18 -0.01 -0.05 -0.05 0.01 0.06 -0.07 19 6 -0.01 -0.01 0.12 -0.04 -0.03 -0.03 -0.01 0.06 -0.05 20 6 0.05 -0.02 0.05 -0.04 -0.01 -0.01 -0.04 0.07 -0.03 21 6 0.14 -0.03 0.01 -0.04 0.00 -0.00 -0.03 0.08 -0.01 22 6 0.11 -0.02 0.01 -0.03 0.00 -0.00 0.05 0.07 0.01 23 6 0.02 -0.01 -0.01 -0.03 -0.00 -0.01 0.22 0.04 0.03 24 6 0.04 -0.01 -0.01 -0.03 -0.00 -0.00 0.12 0.03 0.03 25 6 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.08 0.01 0.03 26 6 -0.16 0.00 -0.05 -0.23 -0.02 -0.05 -0.02 -0.02 -0.01 27 6 -0.20 0.01 -0.07 -0.20 -0.02 -0.04 -0.08 -0.05 -0.02 28 6 -0.09 0.03 -0.06 0.04 0.00 0.02 -0.05 -0.06 0.02 29 6 0.07 0.03 -0.03 0.24 0.02 0.07 0.06 -0.03 0.06 30 6 0.11 0.02 -0.01 0.21 0.02 0.06 0.12 0.00 0.06 31 6 -0.14 0.04 -0.08 0.07 0.01 0.03 -0.13 -0.09 0.01 32 1 -0.13 0.05 -0.10 0.04 0.04 0.03 -0.11 -0.33 -0.07 33 1 0.03 0.00 -0.12 0.04 0.04 0.03 0.02 -0.06 0.21 34 1 -0.04 -0.01 0.11 0.04 -0.03 -0.03 -0.02 0.07 -0.03 35 1 -0.12 0.00 0.24 -0.01 -0.06 -0.06 0.03 0.06 -0.10 36 1 0.17 -0.03 0.02 -0.05 0.00 -0.00 -0.08 0.08 -0.02 37 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 0.32 0.03 0.05 38 1 -0.26 -0.01 -0.06 -0.43 -0.04 -0.10 -0.06 -0.03 -0.04 39 1 -0.33 0.01 -0.09 -0.37 -0.04 -0.08 -0.16 -0.08 -0.05 40 1 0.16 0.04 -0.02 0.43 0.04 0.11 0.08 -0.03 0.09 41 1 0.23 0.02 0.01 0.37 0.03 0.10 0.19 0.03 0.10 42 1 0.09 -0.02 -0.06 -0.04 0.04 0.02 -0.05 0.06 -0.10 43 1 0.12 -0.03 -0.10 -0.02 0.04 0.03 -0.05 0.10 0.02 4 5 6 A A A Frequencies -- 30.6458 41.6619 44.9917 Red. masses -- 8.1176 6.7749 9.7327 Frc consts -- 0.0045 0.0069 0.0116 IR Inten -- 0.4522 0.9386 1.4407 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 0.04 -0.08 0.11 -0.04 0.03 0.04 -0.12 0.01 2 9 -0.17 -0.01 0.15 -0.19 0.09 0.05 0.11 0.14 -0.12 3 9 0.00 0.05 -0.07 0.03 -0.05 -0.06 -0.16 0.01 0.24 4 8 0.07 0.05 -0.02 -0.12 -0.03 -0.05 -0.00 -0.03 -0.08 5 1 0.08 0.03 -0.06 -0.12 -0.02 0.01 -0.00 -0.03 -0.06 6 7 0.28 -0.16 0.16 0.12 0.06 0.02 0.13 -0.03 0.05 7 7 0.01 -0.09 -0.07 0.23 0.02 0.13 -0.14 -0.02 -0.04 8 7 0.09 -0.01 0.03 -0.01 -0.02 0.04 0.00 0.00 0.00 9 7 -0.03 0.03 -0.04 -0.07 -0.04 -0.03 -0.00 -0.12 -0.01 10 7 0.12 -0.07 0.03 -0.03 0.07 -0.05 0.03 0.26 -0.15 11 6 0.13 -0.17 0.01 0.30 0.07 0.11 -0.06 -0.04 -0.01 12 6 0.25 -0.05 0.16 -0.06 0.00 -0.02 0.16 -0.01 0.06 13 6 0.03 0.09 -0.01 -0.08 -0.06 0.04 -0.02 0.01 -0.01 14 6 0.04 0.05 -0.03 -0.10 -0.04 -0.03 -0.02 -0.03 -0.01 15 6 -0.00 0.03 -0.01 -0.06 -0.01 -0.04 -0.03 0.01 0.03 16 6 -0.05 0.02 0.04 -0.12 0.02 -0.01 0.04 0.05 -0.07 17 6 -0.12 0.01 0.10 -0.12 0.05 0.01 0.03 0.10 -0.02 18 6 -0.15 0.01 0.10 -0.05 0.05 -0.01 -0.08 0.10 0.13 19 6 -0.10 0.02 0.04 0.01 0.02 -0.04 -0.14 0.06 0.23 20 6 -0.03 0.04 -0.01 -0.01 -0.01 -0.05 -0.11 0.03 0.17 21 6 0.02 0.05 -0.03 -0.12 -0.04 -0.04 -0.02 -0.09 0.01 22 6 -0.03 0.04 -0.05 -0.05 -0.04 -0.02 0.01 -0.12 -0.01 23 6 -0.11 0.03 -0.09 0.16 -0.04 0.04 0.05 -0.12 0.01 24 6 -0.06 0.02 -0.06 0.04 -0.04 0.01 0.02 -0.11 -0.00 25 6 -0.05 0.01 -0.05 0.04 -0.02 0.00 0.01 -0.07 -0.02 26 6 -0.01 -0.01 -0.06 0.01 -0.00 0.01 0.01 -0.01 0.02 27 6 0.03 -0.03 -0.04 -0.01 0.02 -0.00 0.01 0.06 -0.00 28 6 0.03 -0.03 -0.02 0.01 0.02 -0.02 0.02 0.07 -0.08 29 6 -0.02 -0.02 -0.01 0.03 0.00 -0.03 0.02 0.01 -0.13 30 6 -0.05 0.00 -0.03 0.05 -0.02 -0.02 0.02 -0.06 -0.10 31 6 0.08 -0.05 0.01 -0.01 0.05 -0.04 0.02 0.17 -0.11 32 1 0.11 -0.25 -0.03 0.48 0.11 0.16 -0.14 -0.06 -0.04 33 1 0.34 -0.00 0.25 -0.24 -0.02 -0.09 0.30 0.01 0.10 34 1 -0.03 0.02 0.04 -0.18 0.02 0.00 0.12 0.06 -0.17 35 1 -0.21 -0.01 0.16 -0.04 0.08 0.01 -0.10 0.11 0.17 36 1 0.04 0.05 -0.02 -0.18 -0.03 -0.05 -0.05 -0.10 0.05 37 1 -0.15 0.02 -0.11 0.27 -0.04 0.08 0.08 -0.11 0.02 38 1 0.00 -0.01 -0.07 -0.01 -0.01 0.02 0.00 -0.02 0.08 39 1 0.06 -0.04 -0.04 -0.03 0.03 0.00 0.01 0.11 0.04 40 1 -0.02 -0.02 0.01 0.04 0.01 -0.05 0.02 0.02 -0.19 41 1 -0.08 0.01 -0.02 0.07 -0.03 -0.03 0.02 -0.10 -0.14 42 1 -0.01 0.11 -0.08 -0.06 -0.07 0.08 -0.06 0.02 -0.01 43 1 0.04 0.17 0.05 -0.13 -0.09 0.05 -0.00 0.04 0.00 7 8 9 A A A Frequencies -- 57.4159 62.9787 86.6305 Red. masses -- 7.6706 7.8342 8.1879 Frc consts -- 0.0149 0.0183 0.0362 IR Inten -- 0.1934 0.9422 0.2146 Atom AN X Y Z X Y Z X Y Z 1 16 0.17 -0.02 0.05 0.15 0.02 0.01 -0.05 -0.03 -0.10 2 9 -0.07 0.04 0.05 0.08 -0.03 0.00 -0.04 -0.08 0.11 3 9 0.14 -0.04 -0.08 -0.07 0.06 0.07 -0.01 0.10 -0.05 4 8 0.01 -0.01 -0.00 0.06 0.04 0.02 0.08 0.10 0.04 5 1 0.01 -0.03 0.06 0.06 0.03 0.03 0.09 0.06 -0.01 6 7 0.02 0.04 0.04 -0.19 -0.09 -0.03 -0.21 -0.05 0.13 7 7 -0.24 0.03 0.00 0.24 -0.05 -0.02 0.07 0.02 0.05 8 7 0.00 0.03 0.04 0.01 -0.02 -0.03 0.02 0.08 0.10 9 7 -0.17 -0.03 -0.03 -0.08 0.01 -0.03 0.02 -0.09 0.04 10 7 0.23 0.05 0.04 0.27 0.00 0.06 -0.04 0.24 -0.18 11 6 -0.22 0.04 0.00 0.11 -0.09 -0.02 -0.06 -0.05 0.07 12 6 0.15 0.03 0.06 -0.25 -0.05 -0.04 -0.15 0.04 0.15 13 6 -0.01 0.00 0.04 0.05 0.04 -0.03 0.01 0.16 0.07 14 6 -0.01 -0.01 0.01 0.06 0.04 0.01 0.02 0.11 0.05 15 6 0.01 -0.00 -0.00 0.03 0.02 0.02 0.01 0.07 0.02 16 6 -0.05 0.01 0.04 0.07 0.01 0.00 -0.01 0.03 0.08 17 6 0.00 0.02 0.00 0.03 -0.01 0.03 0.00 -0.03 0.03 18 6 0.12 0.03 -0.08 -0.07 -0.01 0.09 0.07 -0.03 -0.10 19 6 0.17 0.01 -0.11 -0.10 0.01 0.10 0.08 0.01 -0.14 20 6 0.10 -0.01 -0.06 -0.04 0.03 0.06 0.03 0.07 -0.06 21 6 -0.08 -0.01 -0.01 0.04 0.04 0.01 -0.02 0.05 0.05 22 6 -0.06 -0.02 -0.00 0.03 0.02 -0.01 -0.01 -0.02 0.01 23 6 0.11 -0.03 0.03 0.04 0.01 -0.02 -0.03 -0.12 -0.08 24 6 -0.08 -0.04 -0.01 -0.08 0.01 -0.04 0.01 -0.14 -0.00 25 6 -0.13 -0.03 -0.03 -0.15 -0.01 -0.06 0.04 -0.14 0.00 26 6 -0.13 -0.02 -0.02 -0.15 -0.01 -0.06 0.04 -0.10 0.03 27 6 -0.08 -0.01 -0.01 -0.10 -0.01 -0.04 0.04 -0.05 0.02 28 6 -0.04 -0.00 -0.01 -0.06 -0.01 -0.03 0.04 -0.04 -0.04 29 6 -0.09 -0.02 -0.03 -0.13 -0.01 -0.04 0.06 -0.08 -0.08 30 6 -0.14 -0.03 -0.04 -0.18 -0.01 -0.05 0.06 -0.13 -0.05 31 6 0.09 0.02 0.02 0.10 -0.00 0.02 0.01 0.07 -0.10 32 1 -0.38 0.04 -0.03 0.24 -0.12 -0.01 -0.05 -0.12 0.04 33 1 0.35 0.03 0.09 -0.46 -0.03 -0.04 -0.23 0.08 0.20 34 1 -0.14 0.01 0.10 0.14 0.01 -0.03 -0.04 0.02 0.15 35 1 0.16 0.05 -0.10 -0.12 -0.04 0.12 0.10 -0.05 -0.16 36 1 -0.15 -0.01 -0.02 0.00 0.04 0.00 -0.03 0.05 0.10 37 1 0.22 -0.04 0.06 0.08 0.00 -0.02 -0.05 -0.14 -0.12 38 1 -0.15 -0.03 -0.01 -0.16 -0.01 -0.07 0.04 -0.11 0.07 39 1 -0.05 0.00 0.00 -0.06 -0.01 -0.04 0.04 -0.01 0.05 40 1 -0.07 -0.01 -0.04 -0.11 -0.01 -0.03 0.06 -0.08 -0.12 41 1 -0.16 -0.04 -0.05 -0.20 -0.01 -0.06 0.07 -0.17 -0.08 42 1 -0.00 -0.00 0.08 0.04 0.05 -0.10 -0.03 0.18 0.01 43 1 -0.02 -0.02 0.03 0.07 0.08 -0.01 0.03 0.23 0.12 10 11 12 A A A Frequencies -- 104.0065 129.0499 138.9831 Red. masses -- 6.6791 7.7304 9.5784 Frc consts -- 0.0426 0.0759 0.1090 IR Inten -- 2.4736 1.5773 0.6386 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.04 -0.01 0.08 -0.06 -0.03 -0.03 -0.02 2 9 -0.04 -0.01 0.03 0.07 -0.04 -0.07 -0.16 0.01 0.08 3 9 -0.10 0.04 0.08 0.08 0.04 -0.17 -0.18 -0.01 0.18 4 8 -0.02 0.02 0.00 -0.20 0.03 0.06 -0.05 -0.02 -0.02 5 1 -0.02 0.01 0.11 -0.22 0.15 0.04 -0.05 -0.00 -0.06 6 7 0.18 -0.02 -0.06 0.05 0.05 -0.02 -0.11 0.03 0.08 7 7 -0.01 0.00 -0.16 -0.06 -0.02 0.11 0.01 0.01 0.16 8 7 -0.12 0.03 -0.15 -0.01 -0.09 0.04 0.10 -0.01 0.14 9 7 0.16 -0.03 0.09 0.22 0.04 0.10 0.28 0.00 0.01 10 7 0.09 0.09 0.04 0.16 0.21 -0.04 0.17 -0.27 0.06 11 6 0.17 -0.03 -0.11 -0.03 0.06 0.06 -0.11 0.03 0.12 12 6 0.01 0.01 -0.09 0.06 -0.05 -0.03 0.02 -0.00 0.10 13 6 -0.06 0.06 -0.14 -0.02 -0.15 0.05 0.01 -0.04 0.11 14 6 -0.03 0.02 0.02 -0.05 0.02 0.01 -0.02 -0.03 -0.02 15 6 -0.09 0.03 0.06 0.02 0.03 -0.03 0.02 -0.02 -0.06 16 6 -0.10 0.02 0.09 0.04 0.01 -0.04 0.01 -0.01 -0.06 17 6 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 -0.03 18 6 0.14 0.00 -0.17 -0.14 -0.01 0.07 0.08 -0.00 -0.11 19 6 0.12 0.01 -0.15 -0.13 -0.00 0.04 0.06 -0.00 -0.08 20 6 -0.03 0.03 0.00 -0.01 0.03 -0.05 -0.02 -0.02 -0.01 21 6 0.11 -0.02 0.07 0.07 0.08 0.03 0.05 -0.03 -0.01 22 6 0.13 -0.02 0.08 0.13 0.08 0.05 0.16 -0.03 0.00 23 6 -0.07 -0.03 0.03 0.03 0.01 -0.04 0.01 0.01 -0.02 24 6 0.03 -0.03 0.06 0.13 -0.01 0.04 0.16 0.02 -0.01 25 6 -0.03 -0.04 0.05 0.04 -0.06 0.03 0.07 0.07 -0.06 26 6 -0.06 -0.03 0.05 -0.03 -0.08 0.01 -0.00 0.07 -0.08 27 6 -0.08 -0.02 0.04 -0.12 -0.10 -0.00 -0.10 0.09 -0.12 28 6 -0.07 -0.01 0.03 -0.13 -0.10 -0.00 -0.11 0.09 -0.15 29 6 -0.08 -0.03 0.02 -0.12 -0.09 0.00 -0.09 0.09 -0.15 30 6 -0.06 -0.04 0.03 -0.04 -0.08 0.02 0.01 0.07 -0.12 31 6 -0.00 0.03 0.04 -0.02 -0.00 -0.01 -0.01 -0.01 -0.08 32 1 0.28 -0.05 -0.10 -0.05 0.13 0.09 -0.19 0.06 0.11 33 1 -0.03 0.03 -0.07 0.11 -0.09 -0.09 0.05 -0.02 0.09 34 1 -0.17 0.02 0.16 0.11 0.01 -0.08 -0.02 -0.01 -0.05 35 1 0.27 0.02 -0.32 -0.21 -0.03 0.13 0.15 0.02 -0.18 36 1 0.15 -0.02 0.10 0.15 0.08 0.01 0.08 -0.03 -0.00 37 1 -0.17 -0.03 -0.00 -0.05 -0.01 -0.10 -0.10 0.03 -0.03 38 1 -0.04 -0.03 0.07 0.00 -0.08 0.01 0.03 0.08 -0.06 39 1 -0.08 -0.01 0.05 -0.14 -0.10 -0.01 -0.13 0.11 -0.11 40 1 -0.09 -0.03 0.01 -0.15 -0.10 0.00 -0.12 0.09 -0.17 41 1 -0.05 -0.04 0.03 -0.01 -0.07 0.03 0.05 0.05 -0.13 42 1 -0.10 0.08 -0.20 0.11 -0.20 0.14 0.01 -0.05 0.16 43 1 0.02 0.12 -0.16 -0.12 -0.28 0.03 -0.07 -0.07 0.15 13 14 15 A A A Frequencies -- 155.0263 163.8111 174.5536 Red. masses -- 8.3842 8.7618 9.5634 Frc consts -- 0.1187 0.1385 0.1717 IR Inten -- 7.6538 9.0920 1.1929 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.11 -0.08 -0.02 0.08 -0.01 0.01 -0.11 0.10 2 9 -0.03 -0.09 0.17 -0.18 0.13 -0.03 -0.11 -0.05 0.11 3 9 -0.16 0.06 0.24 -0.09 -0.19 0.15 -0.12 0.26 -0.06 4 8 -0.16 0.02 0.10 0.17 -0.07 -0.04 -0.03 0.02 -0.22 5 1 -0.18 0.13 0.12 0.19 -0.16 -0.18 -0.05 0.08 -0.03 6 7 0.08 0.04 -0.09 -0.08 -0.01 0.01 -0.05 -0.00 -0.09 7 7 -0.06 -0.06 0.08 0.07 0.02 -0.02 0.06 -0.04 0.02 8 7 -0.03 -0.14 -0.01 0.12 0.04 0.02 0.16 -0.07 0.01 9 7 -0.15 0.08 -0.05 0.03 0.10 -0.01 -0.02 -0.07 -0.01 10 7 -0.08 0.08 -0.13 0.03 0.31 -0.05 -0.08 0.07 0.08 11 6 0.00 0.05 0.02 -0.05 -0.02 -0.02 -0.07 0.01 -0.03 12 6 0.06 -0.09 -0.11 0.02 0.03 0.04 0.09 -0.05 -0.06 13 6 0.01 -0.19 0.02 0.05 0.06 -0.00 0.10 -0.10 0.01 14 6 -0.01 0.00 0.04 0.04 -0.05 -0.06 0.05 -0.00 -0.08 15 6 0.04 0.03 0.04 0.03 -0.13 -0.12 0.16 0.12 -0.15 16 6 0.07 -0.00 0.06 0.01 -0.07 -0.16 0.20 0.10 -0.17 17 6 0.06 -0.04 0.05 -0.02 0.02 -0.07 0.01 0.03 -0.07 18 6 0.12 -0.04 -0.05 0.05 0.01 -0.03 -0.08 0.02 -0.08 19 6 0.08 0.00 -0.03 0.05 -0.03 0.01 -0.06 0.03 -0.11 20 6 -0.00 0.03 0.07 -0.00 -0.13 -0.01 0.03 0.13 -0.11 21 6 0.02 0.09 0.00 -0.03 -0.01 -0.08 0.04 -0.10 -0.02 22 6 -0.06 0.11 -0.03 0.00 0.07 -0.02 0.03 -0.10 0.00 23 6 0.01 0.05 -0.09 0.02 0.10 -0.01 -0.07 -0.04 0.08 24 6 -0.10 0.04 -0.07 0.04 0.10 -0.00 -0.07 -0.02 0.03 25 6 -0.05 -0.01 -0.06 0.03 0.03 0.03 -0.06 0.00 0.05 26 6 0.01 -0.04 -0.07 0.02 -0.05 -0.02 -0.04 0.01 0.07 27 6 0.10 -0.06 -0.04 -0.03 -0.16 0.01 0.01 0.01 0.10 28 6 0.11 -0.07 -0.01 -0.06 -0.17 0.10 0.02 0.01 0.12 29 6 0.08 -0.04 0.01 -0.06 -0.11 0.16 0.01 -0.00 0.11 30 6 -0.00 -0.01 -0.02 -0.02 0.00 0.13 -0.04 -0.00 0.09 31 6 0.05 -0.04 -0.04 -0.03 -0.07 0.07 -0.01 0.02 0.12 32 1 -0.01 0.14 0.07 -0.11 -0.05 -0.04 -0.17 0.05 -0.03 33 1 0.10 -0.14 -0.19 0.03 0.04 0.06 0.15 -0.08 -0.09 34 1 0.07 -0.00 0.09 -0.03 -0.07 -0.20 0.28 0.10 -0.18 35 1 0.16 -0.05 -0.11 0.07 0.06 -0.01 -0.16 -0.01 -0.01 36 1 0.04 0.10 -0.03 -0.06 -0.00 -0.14 0.02 -0.10 0.01 37 1 0.07 0.03 -0.10 0.01 0.10 -0.00 -0.09 -0.02 0.10 38 1 -0.01 -0.03 -0.12 0.05 -0.03 -0.09 -0.05 0.01 0.08 39 1 0.13 -0.08 -0.05 -0.02 -0.23 -0.05 0.03 -0.01 0.09 40 1 0.10 -0.04 0.05 -0.09 -0.12 0.23 0.02 -0.00 0.11 41 1 -0.03 0.00 -0.02 -0.03 0.08 0.18 -0.06 0.02 0.10 42 1 0.15 -0.23 0.08 -0.03 0.08 -0.02 0.16 -0.11 0.05 43 1 -0.07 -0.31 -0.02 0.06 0.12 0.04 0.02 -0.16 0.02 16 17 18 A A A Frequencies -- 192.0113 220.3862 240.2880 Red. masses -- 7.5584 7.2048 6.9931 Frc consts -- 0.1642 0.2062 0.2379 IR Inten -- 0.9844 4.7500 2.6187 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 -0.03 -0.01 -0.07 0.11 -0.00 0.06 -0.11 2 9 0.04 -0.08 0.12 0.13 -0.06 -0.02 0.05 0.03 -0.11 3 9 0.00 0.07 0.06 0.00 0.10 -0.04 -0.07 -0.00 -0.02 4 8 0.02 0.01 -0.03 -0.01 -0.04 -0.15 0.09 0.00 -0.06 5 1 0.02 0.02 -0.10 -0.01 -0.06 0.10 0.10 -0.05 -0.02 6 7 0.03 -0.01 -0.04 -0.04 0.01 0.02 -0.07 0.01 -0.11 7 7 -0.01 -0.01 -0.06 0.03 -0.00 0.06 0.13 -0.05 0.06 8 7 -0.03 -0.01 -0.06 0.07 -0.01 0.05 0.25 -0.10 0.03 9 7 -0.15 -0.00 -0.05 0.03 0.04 -0.10 -0.07 -0.01 0.01 10 7 0.17 0.02 0.06 0.05 0.11 -0.13 -0.01 -0.02 0.11 11 6 0.03 -0.01 -0.05 -0.03 0.01 0.04 -0.07 0.02 -0.02 12 6 -0.01 -0.01 -0.05 0.02 -0.01 0.03 0.14 -0.07 -0.07 13 6 0.02 0.00 -0.03 -0.01 -0.02 0.02 0.10 -0.07 0.00 14 6 0.02 0.00 -0.00 -0.01 -0.05 -0.03 0.05 0.00 -0.03 15 6 0.06 0.04 0.01 -0.11 0.06 0.13 -0.13 0.00 0.10 16 6 0.09 0.02 0.02 -0.19 0.05 0.22 -0.25 0.01 0.18 17 6 0.06 -0.02 0.04 -0.04 0.01 0.07 -0.08 0.01 0.03 18 6 0.04 -0.02 0.03 0.02 0.01 -0.03 0.02 0.02 -0.07 19 6 0.04 0.01 0.01 -0.00 0.03 -0.02 -0.03 0.02 -0.03 20 6 0.04 0.05 0.03 -0.05 0.06 0.06 -0.11 0.00 0.04 21 6 -0.14 -0.01 -0.04 0.03 -0.11 -0.03 0.05 0.03 -0.01 22 6 -0.25 -0.01 -0.07 0.01 -0.08 -0.03 -0.05 0.05 -0.02 23 6 0.28 0.01 0.09 -0.04 0.09 0.08 0.07 -0.03 -0.07 24 6 0.17 0.01 0.04 0.01 0.12 -0.04 0.01 -0.06 0.01 25 6 0.19 0.01 0.06 0.03 0.14 -0.08 0.01 -0.08 0.05 26 6 0.09 0.01 0.04 0.06 0.03 -0.17 -0.01 -0.01 0.12 27 6 -0.13 -0.01 -0.02 0.03 -0.12 -0.13 -0.03 0.07 0.09 28 6 -0.21 -0.01 -0.04 -0.01 -0.15 -0.03 -0.04 0.08 0.05 29 6 -0.11 -0.01 -0.02 -0.02 -0.03 0.06 -0.01 0.01 -0.00 30 6 0.10 0.00 0.03 0.01 0.12 0.01 0.01 -0.07 0.03 31 6 -0.11 -0.00 -0.02 0.00 -0.14 -0.04 -0.04 0.09 0.06 32 1 0.05 -0.02 -0.05 -0.07 0.01 0.03 -0.21 0.08 -0.02 33 1 -0.01 -0.01 -0.05 0.03 -0.01 0.03 0.22 -0.11 -0.12 34 1 0.12 0.02 0.02 -0.23 0.05 0.27 -0.33 0.01 0.22 35 1 -0.01 -0.04 0.07 0.09 0.01 -0.12 0.12 0.02 -0.19 36 1 -0.14 -0.01 -0.03 0.07 -0.11 -0.02 0.11 0.03 -0.04 37 1 0.52 0.01 0.16 -0.08 0.14 0.15 0.15 -0.07 -0.10 38 1 0.13 0.01 0.06 0.11 0.05 -0.28 -0.04 -0.02 0.19 39 1 -0.20 -0.01 -0.04 0.04 -0.21 -0.20 -0.05 0.11 0.12 40 1 -0.17 -0.01 -0.04 -0.05 -0.06 0.19 0.00 0.02 -0.09 41 1 0.16 0.01 0.05 0.00 0.20 0.08 0.02 -0.10 0.01 42 1 0.02 0.00 -0.05 -0.04 -0.01 0.04 0.16 -0.08 0.01 43 1 0.05 0.01 -0.06 -0.04 -0.00 0.06 -0.01 -0.09 0.08 19 20 21 A A A Frequencies -- 275.5528 285.8930 293.6083 Red. masses -- 10.2791 6.3093 6.7528 Frc consts -- 0.4598 0.3038 0.3430 IR Inten -- 2.6255 2.0244 2.3779 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.03 0.16 -0.15 -0.02 0.04 -0.04 0.03 -0.06 2 9 -0.11 0.18 -0.11 -0.02 0.02 -0.02 0.01 0.03 0.00 3 9 -0.10 0.12 -0.12 -0.01 -0.02 -0.01 -0.04 0.13 -0.04 4 8 0.22 0.01 0.39 -0.09 0.03 0.12 0.32 -0.10 -0.10 5 1 0.25 -0.09 0.19 -0.10 0.13 -0.05 0.38 -0.36 -0.21 6 7 0.03 0.02 -0.10 -0.04 -0.01 -0.02 0.08 0.03 0.01 7 7 -0.00 -0.07 0.05 0.08 0.02 -0.06 -0.16 -0.06 0.14 8 7 0.02 -0.12 -0.01 0.11 0.04 -0.02 -0.23 -0.13 0.03 9 7 -0.13 -0.00 0.04 0.05 0.00 0.03 0.11 0.02 0.02 10 7 0.11 -0.05 -0.12 -0.12 -0.02 -0.09 -0.08 0.00 0.00 11 6 -0.00 0.03 -0.00 -0.02 -0.02 -0.06 0.04 0.05 0.12 12 6 0.04 -0.09 -0.10 0.06 0.03 0.00 -0.12 -0.09 -0.04 13 6 0.09 -0.03 0.01 0.04 0.01 -0.01 -0.03 -0.02 0.03 14 6 0.09 0.05 0.12 0.01 0.02 0.02 0.03 -0.06 0.00 15 6 0.01 -0.02 -0.01 -0.01 -0.00 -0.00 0.02 -0.00 0.01 16 6 -0.01 -0.00 -0.05 -0.01 -0.01 -0.01 -0.01 0.02 0.02 17 6 -0.03 0.03 -0.06 -0.01 -0.00 -0.01 0.01 0.02 0.01 18 6 -0.03 0.02 -0.07 -0.01 -0.00 -0.01 0.01 0.02 -0.01 19 6 -0.06 -0.01 -0.04 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 20 6 -0.04 -0.01 -0.06 -0.01 -0.01 -0.01 0.00 0.02 0.00 21 6 0.03 0.07 0.11 0.06 0.01 0.05 -0.07 -0.04 -0.05 22 6 -0.05 0.00 0.07 -0.03 -0.01 0.01 0.01 0.01 -0.00 23 6 -0.09 -0.00 0.12 0.30 0.01 0.14 0.11 0.02 -0.01 24 6 -0.07 0.00 0.04 0.13 0.02 0.06 0.10 0.01 0.01 25 6 0.06 0.00 0.02 -0.10 0.00 -0.03 -0.04 -0.00 -0.01 26 6 0.10 -0.04 -0.02 -0.18 -0.03 -0.07 -0.11 -0.00 -0.02 27 6 0.01 -0.05 -0.06 0.02 -0.02 -0.03 -0.00 0.01 0.01 28 6 -0.06 -0.05 -0.14 0.21 -0.01 0.01 0.10 0.02 0.04 29 6 0.02 -0.01 -0.08 -0.00 -0.00 -0.02 -0.01 -0.00 0.01 30 6 0.10 0.00 -0.04 -0.18 -0.00 -0.06 -0.11 -0.01 -0.02 31 6 -0.04 -0.06 -0.16 0.20 -0.01 0.00 0.10 0.02 0.05 32 1 -0.03 0.11 0.03 -0.08 -0.05 -0.08 0.15 0.14 0.18 33 1 0.08 -0.14 -0.18 0.09 0.05 0.03 -0.16 -0.14 -0.13 34 1 -0.05 -0.01 -0.02 -0.01 -0.01 -0.02 -0.04 0.02 0.03 35 1 -0.03 0.01 -0.08 0.01 -0.00 -0.03 0.01 0.02 -0.02 36 1 -0.05 0.07 0.15 0.16 0.00 0.11 -0.10 -0.03 -0.12 37 1 -0.10 0.02 0.15 0.48 0.02 0.21 0.14 0.01 -0.01 38 1 0.17 -0.03 -0.04 -0.32 -0.04 -0.12 -0.18 -0.01 -0.03 39 1 -0.01 -0.02 -0.04 0.01 -0.02 -0.02 -0.01 0.00 0.00 40 1 0.01 -0.02 -0.04 -0.02 -0.01 0.00 -0.02 0.00 0.00 41 1 0.16 -0.03 -0.06 -0.28 -0.02 -0.09 -0.16 -0.01 -0.03 42 1 0.17 -0.03 -0.10 0.02 0.02 0.02 -0.00 -0.01 -0.10 43 1 0.09 -0.01 0.02 0.03 0.01 -0.01 0.00 0.02 0.04 22 23 24 A A A Frequencies -- 313.0327 343.2414 356.4053 Red. masses -- 10.3663 7.1720 4.9931 Frc consts -- 0.5985 0.4978 0.3737 IR Inten -- 3.8395 8.6974 7.8860 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.21 -0.18 0.00 0.06 -0.05 -0.03 -0.00 0.01 2 9 -0.02 0.05 -0.03 -0.06 0.14 -0.06 -0.05 0.00 -0.03 3 9 -0.03 0.02 -0.03 -0.06 0.26 -0.09 0.02 -0.14 0.01 4 8 -0.02 0.04 0.34 -0.10 -0.23 0.01 0.02 0.13 -0.18 5 1 -0.02 0.13 -0.12 -0.12 -0.14 0.04 0.01 0.18 -0.08 6 7 0.02 0.01 0.02 -0.02 -0.02 0.11 0.03 0.02 0.05 7 7 -0.04 -0.00 0.03 0.00 0.08 -0.07 -0.09 -0.01 0.07 8 7 -0.05 -0.01 0.01 -0.02 0.14 -0.01 -0.11 -0.03 0.02 9 7 0.03 -0.13 -0.19 -0.09 0.04 -0.02 -0.13 -0.00 -0.02 10 7 -0.05 0.13 0.17 0.01 -0.00 0.02 0.03 -0.00 -0.01 11 6 0.01 0.01 0.03 0.01 -0.03 -0.01 0.02 0.02 0.07 12 6 -0.03 -0.01 0.01 -0.04 0.10 0.10 -0.08 -0.02 0.03 13 6 0.02 0.00 0.01 -0.02 -0.08 0.01 0.06 -0.00 0.02 14 6 0.04 0.06 0.04 0.03 -0.24 0.03 0.09 0.09 0.02 15 6 0.00 -0.00 0.00 0.05 -0.07 0.05 -0.01 0.02 -0.01 16 6 -0.02 -0.01 0.02 0.01 -0.05 0.02 0.01 -0.00 -0.04 17 6 -0.01 0.00 0.01 0.02 -0.04 0.01 -0.02 -0.01 -0.03 18 6 0.01 -0.00 -0.01 0.05 -0.05 0.00 -0.02 -0.01 -0.05 19 6 -0.02 0.02 -0.01 0.01 -0.12 0.04 -0.05 0.00 -0.02 20 6 -0.02 -0.00 -0.02 0.05 -0.05 0.05 -0.05 -0.00 -0.01 21 6 0.10 0.04 0.01 0.23 -0.12 0.02 0.34 0.00 0.12 22 6 0.05 -0.16 -0.16 -0.02 0.04 0.01 -0.00 0.00 0.01 23 6 0.08 -0.07 -0.12 0.06 0.02 -0.03 0.09 -0.00 0.04 24 6 0.03 -0.03 -0.12 -0.04 0.01 -0.02 -0.06 -0.00 -0.00 25 6 0.02 0.15 -0.11 -0.00 -0.03 0.00 -0.01 0.01 0.00 26 6 0.02 0.16 -0.09 0.02 -0.02 0.03 0.02 0.00 0.00 27 6 0.01 0.04 -0.03 0.01 0.01 0.02 0.02 -0.00 0.00 28 6 -0.05 0.00 0.16 -0.03 0.01 -0.00 -0.03 -0.01 -0.02 29 6 -0.05 0.03 0.16 0.01 -0.01 -0.01 0.01 0.00 0.00 30 6 -0.02 0.14 0.08 0.03 -0.03 0.01 0.03 0.01 0.01 31 6 -0.06 -0.03 0.22 -0.03 0.02 -0.01 -0.04 -0.01 -0.02 32 1 0.03 0.03 0.04 0.05 -0.13 -0.05 0.08 0.04 0.09 33 1 -0.03 -0.01 0.00 -0.08 0.17 0.20 -0.11 -0.02 0.01 34 1 -0.04 -0.02 0.01 0.01 -0.05 0.03 0.05 0.00 -0.07 35 1 0.03 -0.02 -0.05 0.08 -0.04 -0.02 0.02 -0.02 -0.10 36 1 0.10 0.02 0.17 0.51 -0.11 -0.08 0.65 -0.02 0.23 37 1 0.13 -0.06 -0.09 0.15 0.01 -0.02 0.24 -0.01 0.08 38 1 0.03 0.17 -0.13 0.02 -0.02 0.05 0.04 0.01 -0.00 39 1 0.05 -0.10 -0.13 0.01 0.02 0.03 0.04 0.00 0.01 40 1 -0.06 0.02 0.20 0.02 -0.00 -0.03 0.02 0.00 0.01 41 1 -0.05 0.29 0.19 0.05 -0.04 0.00 0.06 0.01 0.01 42 1 0.06 -0.00 -0.01 -0.17 -0.06 0.18 0.20 -0.04 0.03 43 1 0.02 -0.01 -0.00 0.09 -0.09 -0.10 0.02 -0.10 -0.03 25 26 27 A A A Frequencies -- 371.1262 394.0383 400.8754 Red. masses -- 7.8056 3.1956 2.6529 Frc consts -- 0.6334 0.2923 0.2512 IR Inten -- 2.6291 15.6361 2.2994 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 2 9 0.04 -0.01 -0.21 -0.07 0.10 -0.05 0.05 -0.09 0.05 3 9 -0.04 0.06 0.20 0.04 0.06 -0.01 0.01 -0.02 0.01 4 8 0.00 0.03 -0.00 -0.07 0.07 -0.09 -0.02 -0.10 0.08 5 1 -0.00 0.04 0.12 -0.09 0.11 0.34 -0.01 -0.09 -0.24 6 7 0.01 0.00 0.01 -0.00 0.02 -0.05 -0.01 0.02 -0.03 7 7 -0.02 -0.00 0.01 0.01 -0.05 0.07 0.01 -0.03 0.06 8 7 -0.02 -0.01 0.00 0.03 -0.08 0.03 0.03 -0.05 0.03 9 7 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.03 0.01 -0.01 10 7 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 11 6 0.00 0.00 0.01 -0.02 0.03 0.02 -0.02 0.03 0.02 12 6 -0.01 -0.00 0.00 0.03 -0.06 -0.05 0.03 -0.04 -0.02 13 6 0.02 0.00 0.00 -0.06 0.15 -0.04 -0.09 0.12 -0.05 14 6 0.02 0.02 0.01 -0.02 0.04 0.00 -0.04 -0.08 -0.00 15 6 0.09 0.04 -0.10 -0.03 -0.01 0.05 -0.01 -0.01 -0.02 16 6 -0.11 0.01 0.06 0.06 -0.10 0.01 0.00 0.08 -0.06 17 6 -0.23 -0.05 0.10 0.06 -0.11 0.00 -0.03 0.09 -0.02 18 6 -0.25 -0.06 0.24 0.06 -0.12 0.06 -0.05 0.09 -0.01 19 6 0.26 -0.09 -0.24 0.03 -0.09 0.03 0.02 0.03 -0.01 20 6 0.28 0.01 -0.17 0.01 -0.01 0.07 0.02 -0.00 -0.03 21 6 0.04 0.01 0.00 -0.01 0.02 0.01 0.10 -0.05 0.02 22 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.01 23 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.03 0.01 -0.00 24 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.03 0.01 -0.01 25 6 -0.00 -0.01 0.00 0.01 0.01 -0.01 -0.02 -0.01 0.00 26 6 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 0.00 0.01 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.01 29 6 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 30 6 0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.03 -0.01 0.01 31 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.03 0.00 -0.01 32 1 0.01 0.01 0.01 -0.05 0.09 0.05 -0.05 0.07 0.04 33 1 -0.02 -0.01 -0.00 0.05 -0.11 -0.12 0.05 -0.07 -0.07 34 1 -0.09 0.00 0.14 0.16 -0.10 0.07 -0.04 0.08 -0.13 35 1 -0.40 0.02 0.48 0.03 -0.15 0.08 -0.03 0.14 0.01 36 1 0.04 0.00 0.02 -0.02 0.02 0.03 0.24 -0.05 0.01 37 1 0.02 0.00 0.01 -0.00 -0.02 -0.01 0.08 0.01 0.01 38 1 -0.00 -0.00 0.01 -0.00 0.01 -0.02 -0.01 -0.01 0.01 39 1 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.06 0.01 0.03 40 1 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.01 41 1 0.00 -0.01 -0.00 -0.01 0.02 0.00 0.06 -0.01 0.01 42 1 0.03 0.00 -0.00 -0.30 0.26 -0.37 -0.42 0.25 -0.35 43 1 0.02 -0.00 -0.01 0.09 0.50 0.15 0.11 0.51 0.14 28 29 30 A A A Frequencies -- 407.2116 446.2140 448.7353 Red. masses -- 2.9411 7.1086 4.9283 Frc consts -- 0.2873 0.8339 0.5847 IR Inten -- 0.0015 66.5888 83.0106 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.06 -0.08 0.01 -0.03 0.03 2 9 -0.00 0.01 -0.00 -0.11 -0.12 -0.08 -0.11 -0.14 -0.08 3 9 -0.00 0.00 -0.00 0.14 0.07 0.07 0.15 0.05 0.10 4 8 0.00 0.01 -0.00 0.08 -0.02 -0.03 0.04 0.00 0.06 5 1 0.00 0.00 0.03 0.11 -0.16 -0.15 0.03 -0.08 0.70 6 7 0.00 -0.00 0.00 -0.02 -0.01 -0.03 -0.00 0.00 0.02 7 7 0.00 0.00 -0.00 0.05 0.00 -0.04 -0.01 0.01 0.01 8 7 -0.00 0.00 -0.00 0.04 0.01 -0.01 -0.01 0.00 0.00 9 7 0.00 -0.00 0.00 0.00 -0.10 0.17 -0.02 0.05 -0.10 10 7 0.00 0.00 -0.00 0.06 0.03 -0.05 -0.06 -0.01 0.03 11 6 0.00 -0.00 -0.00 -0.00 -0.02 -0.04 -0.00 0.00 0.02 12 6 -0.00 0.00 0.00 0.04 0.01 -0.01 -0.01 0.00 0.02 13 6 0.01 -0.01 0.00 -0.04 -0.05 0.02 -0.01 -0.01 -0.01 14 6 -0.00 0.01 -0.00 -0.07 -0.01 0.06 0.01 0.00 -0.01 15 6 0.00 0.00 0.00 -0.08 0.05 0.06 -0.03 0.07 -0.02 16 6 0.00 -0.01 0.00 0.00 0.10 -0.10 -0.05 0.10 -0.06 17 6 0.00 -0.01 0.00 -0.08 -0.01 -0.14 -0.07 -0.01 -0.16 18 6 0.00 -0.01 0.00 -0.02 0.00 -0.04 0.01 0.01 -0.08 19 6 -0.00 -0.00 0.00 0.03 -0.13 0.04 -0.05 -0.10 0.10 20 6 -0.00 0.00 0.00 0.04 0.05 0.15 0.04 0.08 0.14 21 6 -0.02 0.00 -0.00 -0.06 -0.00 0.10 0.06 0.01 -0.04 22 6 0.01 -0.00 0.00 0.01 0.01 0.13 -0.02 0.00 -0.08 23 6 -0.01 -0.00 -0.00 0.08 -0.15 0.01 -0.06 0.07 -0.01 24 6 -0.01 -0.00 -0.00 -0.05 -0.15 0.09 0.05 0.06 -0.05 25 6 0.01 0.00 0.00 -0.13 0.12 -0.03 0.13 -0.05 0.01 26 6 -0.20 -0.02 -0.05 0.01 0.11 -0.07 -0.00 -0.04 0.02 27 6 0.20 0.02 0.05 0.08 0.01 -0.04 -0.07 -0.00 0.00 28 6 0.00 -0.00 -0.00 -0.04 -0.03 -0.03 0.04 0.02 0.03 29 6 -0.20 -0.02 -0.05 0.05 0.08 0.07 -0.06 -0.05 -0.04 30 6 0.21 0.02 0.05 -0.01 0.17 0.00 0.01 -0.08 -0.01 31 6 -0.00 -0.00 -0.00 -0.10 -0.14 -0.03 0.11 0.07 0.04 32 1 0.00 -0.01 -0.00 -0.03 -0.03 -0.05 0.01 -0.00 0.02 33 1 -0.00 0.00 0.00 0.06 0.02 -0.00 -0.02 0.01 0.02 34 1 0.00 -0.01 0.01 0.08 0.10 -0.08 -0.03 0.10 0.09 35 1 0.00 -0.01 0.00 0.03 0.16 0.02 0.09 0.16 -0.06 36 1 -0.04 0.00 -0.01 -0.09 -0.00 0.07 0.10 0.01 -0.01 37 1 0.02 -0.00 0.00 0.15 -0.25 -0.11 -0.10 0.12 0.04 38 1 -0.46 -0.04 -0.11 0.11 0.13 -0.16 -0.08 -0.06 0.06 39 1 0.42 0.04 0.10 0.19 -0.02 -0.05 -0.17 -0.00 -0.02 40 1 -0.45 -0.04 -0.11 0.13 0.08 0.20 -0.15 -0.05 -0.12 41 1 0.42 0.04 0.11 0.04 0.21 0.05 -0.06 -0.10 -0.03 42 1 0.03 -0.02 0.03 0.08 -0.09 0.14 0.02 -0.02 0.01 43 1 -0.01 -0.04 -0.01 -0.12 -0.18 -0.03 -0.03 -0.04 -0.01 31 32 33 A A A Frequencies -- 461.7051 475.7110 483.0058 Red. masses -- 5.8593 1.2970 5.2954 Frc consts -- 0.7359 0.1729 0.7279 IR Inten -- 0.7835 20.0970 8.3340 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.04 -0.04 -0.02 0.01 -0.01 0.01 0.02 -0.00 2 9 0.03 0.02 0.03 0.03 0.01 0.03 0.02 -0.02 -0.02 3 9 -0.04 -0.04 -0.04 -0.03 -0.03 -0.01 -0.02 0.03 0.04 4 8 -0.00 -0.03 -0.04 0.02 -0.02 -0.01 -0.07 0.03 -0.03 5 1 -0.00 -0.04 0.00 -0.01 -0.09 0.96 -0.08 0.17 -0.22 6 7 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.02 0.01 -0.00 7 7 0.02 0.00 -0.01 0.00 0.00 -0.00 -0.03 -0.01 0.00 8 7 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.00 9 7 -0.11 -0.07 0.08 -0.00 -0.02 0.01 -0.02 -0.05 0.06 10 7 -0.10 0.00 -0.07 0.01 0.01 0.01 -0.00 -0.00 -0.04 11 6 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.01 0.00 12 6 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.01 13 6 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.06 0.06 0.00 14 6 0.00 -0.03 0.05 0.01 -0.02 0.01 0.05 0.00 -0.00 15 6 -0.03 -0.02 0.06 0.02 -0.01 -0.03 0.24 -0.05 -0.21 16 6 0.05 0.01 -0.04 0.00 0.01 0.00 -0.16 0.00 0.11 17 6 0.02 0.04 0.01 0.03 0.03 -0.00 -0.06 0.02 0.03 18 6 -0.06 0.04 0.02 -0.03 0.03 -0.01 0.10 0.01 -0.11 19 6 0.05 0.01 -0.09 -0.02 0.01 -0.01 -0.21 -0.06 0.25 20 6 -0.04 -0.02 -0.03 0.00 -0.01 -0.05 0.19 -0.07 -0.13 21 6 0.05 -0.03 0.09 0.01 0.00 -0.01 -0.03 0.01 0.01 22 6 -0.12 0.00 0.05 0.01 0.02 0.01 -0.01 0.01 0.03 23 6 -0.13 -0.09 -0.05 0.03 -0.03 0.01 -0.02 -0.06 0.01 24 6 0.05 -0.09 0.08 0.00 -0.03 0.01 -0.01 -0.05 0.05 25 6 0.27 0.10 0.07 -0.02 0.01 -0.02 0.02 0.04 0.03 26 6 0.03 0.06 -0.03 -0.00 0.02 -0.02 0.01 0.03 -0.00 27 6 -0.16 -0.01 -0.07 0.02 0.01 -0.01 -0.02 -0.00 -0.01 28 6 0.09 -0.01 0.01 -0.01 -0.00 0.00 0.01 -0.01 -0.01 29 6 -0.18 0.04 -0.01 0.01 0.01 0.01 -0.03 0.03 0.01 30 6 0.01 0.10 0.01 -0.01 0.02 -0.01 0.00 0.05 0.01 31 6 0.28 -0.06 0.07 -0.03 -0.02 0.01 0.04 -0.04 -0.00 32 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.02 0.02 0.01 33 1 0.02 0.00 -0.00 -0.01 0.01 0.01 -0.04 -0.02 -0.03 34 1 0.06 0.02 -0.10 -0.06 0.01 0.11 -0.40 -0.00 0.21 35 1 -0.13 0.02 0.08 -0.07 0.01 0.03 0.31 0.06 -0.32 36 1 0.17 -0.03 0.08 -0.01 0.01 -0.04 -0.07 0.02 -0.01 37 1 -0.18 -0.16 -0.15 0.06 -0.05 -0.01 -0.02 -0.09 -0.04 38 1 -0.11 0.06 -0.13 0.01 0.02 -0.02 -0.00 0.03 -0.04 39 1 -0.39 -0.05 -0.14 0.04 -0.00 -0.01 -0.05 -0.00 -0.01 40 1 -0.43 0.00 -0.01 0.04 0.01 0.02 -0.06 0.02 0.04 41 1 -0.15 0.11 -0.01 0.00 0.03 0.00 -0.02 0.05 0.01 42 1 -0.04 0.01 -0.00 -0.05 0.01 -0.01 -0.05 0.10 -0.13 43 1 0.04 0.03 0.00 0.02 0.02 0.00 0.17 0.19 0.03 34 35 36 A A A Frequencies -- 539.5291 544.1067 558.0709 Red. masses -- 6.3077 7.5201 6.1460 Frc consts -- 1.0818 1.3117 1.1278 IR Inten -- 300.7155 43.1485 2.3316 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.02 -0.05 -0.03 0.14 0.13 -0.07 -0.03 -0.01 2 9 -0.05 0.03 -0.05 -0.03 0.02 -0.03 0.03 -0.00 0.03 3 9 0.09 -0.05 0.09 0.04 -0.03 0.05 -0.01 0.04 -0.01 4 8 0.06 -0.10 0.07 0.03 -0.05 0.03 0.06 0.03 -0.02 5 1 0.09 -0.27 0.05 0.05 -0.14 -0.30 0.09 -0.16 -0.00 6 7 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 7 7 0.02 0.01 0.00 0.02 0.00 -0.00 0.04 0.00 -0.00 8 7 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 7 -0.00 -0.01 0.01 -0.01 -0.05 0.04 -0.13 0.01 -0.04 10 7 0.03 -0.05 -0.13 -0.07 0.11 0.22 -0.09 -0.02 -0.01 11 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 12 6 0.02 0.01 0.01 0.02 0.00 0.00 0.03 0.00 0.00 13 6 -0.11 -0.03 -0.03 -0.07 -0.02 -0.01 -0.14 -0.03 -0.02 14 6 -0.09 -0.03 -0.07 -0.06 -0.02 -0.03 -0.13 0.05 -0.05 15 6 -0.00 0.17 -0.11 0.00 0.09 -0.06 -0.04 -0.03 -0.03 16 6 0.03 -0.07 0.08 0.02 -0.04 0.05 -0.00 -0.04 -0.03 17 6 0.05 -0.14 0.02 0.03 -0.08 0.02 0.00 0.01 0.03 18 6 0.05 -0.15 0.03 0.03 -0.09 0.01 0.03 0.00 0.04 19 6 -0.14 0.29 -0.02 -0.09 0.16 -0.01 0.02 -0.02 0.06 20 6 -0.00 0.22 -0.12 0.01 0.12 -0.08 0.06 -0.04 -0.02 21 6 0.05 -0.07 -0.02 0.03 -0.03 -0.00 0.00 0.07 0.01 22 6 -0.01 -0.02 -0.01 -0.03 0.01 0.02 0.38 0.02 0.10 23 6 0.01 0.02 -0.03 -0.02 -0.13 0.05 0.11 0.00 0.03 24 6 -0.03 0.03 0.05 0.00 -0.11 -0.06 -0.16 0.01 -0.05 25 6 -0.02 0.04 0.11 0.06 -0.06 -0.19 -0.04 -0.00 -0.02 26 6 -0.02 -0.00 0.11 0.06 0.02 -0.19 0.11 0.01 0.02 27 6 -0.03 -0.02 0.10 0.03 0.06 -0.20 -0.09 -0.02 -0.02 28 6 0.01 -0.02 -0.04 -0.03 0.04 0.06 -0.14 -0.02 -0.03 29 6 -0.03 0.07 0.06 0.03 -0.10 -0.12 -0.08 -0.03 -0.02 30 6 -0.02 0.07 0.08 0.06 -0.10 -0.14 0.10 0.01 0.02 31 6 0.04 -0.03 -0.12 -0.03 -0.02 0.25 0.27 0.07 0.05 32 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.01 33 1 0.05 0.01 0.02 0.03 0.00 0.01 0.07 0.00 0.01 34 1 0.13 -0.07 0.30 0.07 -0.04 0.14 -0.04 -0.04 -0.02 35 1 0.01 -0.39 -0.12 0.01 -0.23 -0.07 0.08 0.02 0.00 36 1 0.25 -0.07 -0.00 0.18 -0.03 0.01 -0.28 0.08 -0.05 37 1 0.07 0.01 -0.04 0.01 -0.16 0.01 0.27 0.01 0.09 38 1 -0.02 0.00 0.06 0.05 0.01 -0.12 0.31 0.03 0.07 39 1 -0.06 0.05 0.15 0.07 -0.07 -0.30 0.03 -0.02 0.01 40 1 -0.06 0.05 0.15 0.06 -0.07 -0.28 0.05 -0.02 0.02 41 1 -0.02 0.04 0.05 0.05 -0.05 -0.11 0.29 0.03 0.08 42 1 -0.13 -0.04 0.02 -0.08 -0.02 0.01 -0.00 -0.08 0.10 43 1 -0.15 -0.05 -0.01 -0.09 -0.02 -0.00 -0.30 -0.17 -0.01 37 38 39 A A A Frequencies -- 569.2118 570.4033 579.4342 Red. masses -- 6.6970 3.7831 3.4440 Frc consts -- 1.2784 0.7252 0.6813 IR Inten -- 2.6100 22.3219 26.0399 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.02 0.00 0.01 -0.05 0.00 0.02 0.02 0.00 2 9 -0.01 0.00 0.02 -0.01 -0.01 0.06 -0.04 -0.01 0.00 3 9 -0.01 0.00 0.01 -0.05 0.04 0.00 -0.01 -0.02 0.01 4 8 0.02 0.01 -0.01 0.06 0.05 -0.02 -0.04 -0.01 0.01 5 1 0.03 -0.05 -0.08 0.10 -0.14 -0.17 -0.06 0.11 -0.09 6 7 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 0.01 0.00 0.01 7 7 0.02 -0.00 -0.00 0.04 -0.00 -0.00 -0.03 0.00 0.00 8 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 9 7 0.02 -0.03 0.02 -0.00 0.03 -0.00 0.09 -0.01 0.01 10 7 0.00 -0.12 0.08 0.03 0.03 0.00 -0.07 -0.00 -0.03 11 6 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 12 6 0.02 0.00 -0.00 0.04 0.00 0.00 -0.03 -0.00 0.00 13 6 -0.04 -0.01 0.01 -0.14 -0.03 -0.01 0.09 0.02 0.01 14 6 -0.03 0.01 0.02 -0.11 0.06 -0.01 0.08 -0.03 0.02 15 6 -0.02 -0.00 0.02 -0.08 -0.04 0.02 -0.01 0.01 0.05 16 6 -0.02 0.00 0.02 -0.08 -0.02 0.01 -0.05 0.03 0.05 17 6 0.08 0.00 -0.07 0.20 0.01 -0.17 0.14 -0.01 -0.15 18 6 -0.01 -0.00 0.01 0.01 0.01 0.07 -0.04 0.00 0.01 19 6 -0.02 -0.01 0.02 -0.00 -0.03 0.08 -0.01 0.01 -0.02 20 6 0.06 -0.01 -0.06 0.14 -0.06 -0.10 0.01 0.02 -0.02 21 6 0.01 0.00 0.04 0.06 0.07 0.05 -0.02 -0.03 -0.03 22 6 -0.07 -0.01 0.00 -0.05 0.03 -0.02 -0.12 -0.02 -0.04 23 6 -0.01 -0.04 0.01 -0.02 0.03 -0.01 0.01 0.00 0.01 24 6 0.02 -0.03 0.01 0.02 0.02 -0.00 0.01 -0.00 0.01 25 6 0.02 0.12 -0.06 0.04 -0.02 0.02 -0.15 -0.02 -0.03 26 6 -0.01 0.11 -0.06 -0.02 -0.03 -0.00 0.03 -0.00 0.02 27 6 0.00 -0.19 0.08 0.02 0.04 -0.02 -0.01 0.01 0.00 28 6 0.02 -0.15 0.07 0.06 0.04 0.00 -0.18 -0.01 -0.05 29 6 0.02 -0.23 0.04 0.02 0.04 -0.01 -0.02 0.01 -0.00 30 6 -0.00 0.09 -0.07 -0.03 -0.03 0.00 0.05 0.00 0.02 31 6 -0.03 0.50 -0.17 -0.09 -0.10 0.01 0.20 -0.01 0.05 32 1 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 0.02 0.00 0.01 33 1 0.04 0.00 -0.00 0.09 0.00 0.01 -0.06 -0.00 -0.00 34 1 -0.14 0.00 0.09 -0.38 -0.03 0.18 -0.22 0.03 0.17 35 1 -0.13 -0.02 0.14 -0.27 0.01 0.40 -0.29 -0.04 0.28 36 1 0.12 -0.00 0.08 0.26 0.06 0.12 0.08 -0.04 -0.00 37 1 -0.02 -0.06 -0.03 -0.02 0.06 0.03 -0.07 -0.00 -0.02 38 1 0.01 0.13 -0.25 -0.14 -0.05 0.01 0.36 0.03 0.10 39 1 0.03 -0.35 -0.04 -0.08 0.06 -0.02 0.29 0.05 0.09 40 1 -0.04 -0.26 0.19 -0.06 0.04 -0.07 0.27 0.04 0.07 41 1 -0.07 0.23 0.04 -0.12 -0.07 -0.04 0.36 0.02 0.09 42 1 -0.01 -0.02 0.03 0.02 -0.08 0.11 0.02 0.04 -0.06 43 1 -0.07 -0.04 0.00 -0.29 -0.17 -0.01 0.17 0.09 0.01 40 41 42 A A A Frequencies -- 590.8742 601.3444 640.8488 Red. masses -- 3.9641 7.2625 9.0452 Frc consts -- 0.8154 1.5473 2.1887 IR Inten -- 8.1636 55.5282 447.1344 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.06 0.01 0.01 -0.08 -0.08 0.01 -0.16 -0.07 2 9 -0.05 -0.02 -0.01 -0.01 0.11 0.01 -0.09 -0.16 -0.10 3 9 0.00 -0.01 0.01 0.04 -0.10 0.07 -0.05 0.04 -0.06 4 8 -0.06 -0.03 0.03 -0.01 -0.06 -0.05 -0.03 -0.05 -0.06 5 1 -0.09 0.17 -0.15 -0.01 -0.04 -0.16 -0.06 0.06 0.21 6 7 0.02 0.01 0.03 -0.01 -0.01 -0.04 0.04 -0.01 -0.02 7 7 -0.05 0.00 0.01 0.04 -0.01 -0.03 -0.04 -0.01 -0.04 8 7 0.01 -0.00 -0.00 -0.02 0.00 0.01 0.03 0.01 0.02 9 7 -0.09 -0.06 -0.05 -0.05 0.16 0.03 -0.05 0.18 0.17 10 7 0.04 -0.00 -0.01 -0.01 0.02 0.05 -0.02 0.01 0.07 11 6 0.01 0.01 0.02 0.00 -0.01 -0.04 0.01 -0.01 -0.03 12 6 -0.05 -0.00 0.01 0.04 0.01 -0.03 -0.04 0.01 -0.04 13 6 0.13 0.02 -0.01 0.01 0.02 0.08 0.13 0.02 0.10 14 6 0.11 -0.03 -0.04 -0.00 -0.05 0.20 0.05 -0.05 0.11 15 6 -0.01 0.01 0.05 0.06 0.09 0.15 0.00 -0.06 -0.06 16 6 -0.06 0.03 0.05 0.09 0.15 0.12 -0.06 -0.10 -0.07 17 6 0.14 -0.02 -0.16 0.07 0.00 -0.01 -0.04 -0.04 -0.07 18 6 -0.02 -0.01 0.04 -0.17 -0.06 -0.18 0.16 0.06 0.19 19 6 0.02 0.05 -0.03 -0.19 -0.17 -0.09 0.11 0.38 0.08 20 6 -0.04 0.04 0.01 0.07 0.06 -0.12 -0.05 0.01 -0.01 21 6 -0.03 -0.03 -0.09 -0.10 -0.08 0.16 -0.06 -0.01 0.15 22 6 0.26 -0.04 0.04 0.08 -0.02 0.17 -0.02 0.11 0.20 23 6 0.02 -0.04 0.03 0.03 0.13 -0.05 0.02 0.07 -0.07 24 6 -0.06 -0.04 -0.01 -0.02 0.11 -0.03 -0.01 0.07 0.03 25 6 0.09 0.02 0.03 0.03 -0.03 -0.02 0.01 -0.02 -0.01 26 6 -0.00 0.01 0.02 0.02 -0.05 -0.05 0.03 -0.07 -0.11 27 6 -0.02 -0.00 0.02 0.01 0.01 -0.07 0.03 -0.00 -0.13 28 6 0.11 0.00 0.03 0.02 0.02 0.01 0.00 0.01 -0.00 29 6 -0.01 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.01 30 6 -0.01 0.01 0.00 0.01 -0.05 -0.00 0.00 -0.03 0.01 31 6 -0.09 -0.02 -0.04 -0.03 0.03 0.03 -0.02 0.09 0.03 32 1 0.03 0.01 0.03 -0.01 -0.01 -0.05 0.00 -0.00 -0.03 33 1 -0.12 -0.00 0.00 0.08 -0.01 -0.04 -0.13 -0.01 -0.07 34 1 -0.22 0.02 0.17 0.08 0.15 0.19 -0.14 -0.10 0.00 35 1 -0.27 -0.05 0.30 -0.24 -0.17 -0.19 0.19 0.10 0.18 36 1 -0.34 -0.02 -0.17 -0.35 -0.07 0.09 -0.08 0.01 0.01 37 1 0.12 -0.08 0.00 0.01 0.21 0.05 0.01 0.15 0.03 38 1 -0.21 -0.01 -0.04 -0.03 -0.06 -0.03 0.03 -0.07 -0.11 39 1 -0.23 -0.02 -0.03 -0.03 -0.00 -0.09 0.03 -0.04 -0.16 40 1 -0.21 -0.02 -0.02 -0.03 -0.00 -0.09 -0.00 0.01 -0.06 41 1 -0.20 -0.00 -0.04 -0.03 -0.07 -0.02 -0.01 -0.03 0.01 42 1 0.03 0.06 -0.09 -0.09 0.05 0.01 0.01 0.07 0.00 43 1 0.22 0.12 -0.00 0.15 0.12 0.06 0.29 0.14 0.07 43 44 45 A A A Frequencies -- 658.8921 670.4805 672.5078 Red. masses -- 7.4609 4.6311 5.3093 Frc consts -- 1.9084 1.2266 1.4148 IR Inten -- 0.0941 99.6404 58.9761 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.09 0.01 -0.00 -0.07 0.02 -0.01 -0.11 0.03 2 9 0.01 0.00 0.01 0.03 0.05 0.04 0.01 0.03 0.01 3 9 -0.01 0.00 -0.01 0.03 -0.00 0.03 0.04 -0.01 0.02 4 8 0.01 0.04 0.02 0.01 -0.04 0.00 -0.01 -0.06 -0.02 5 1 0.01 0.02 0.07 0.03 -0.13 -0.12 -0.01 -0.01 -0.21 6 7 -0.01 0.00 -0.00 0.14 -0.00 0.01 -0.10 0.01 0.03 7 7 0.01 -0.00 0.01 -0.18 -0.00 -0.05 0.10 0.02 0.05 8 7 -0.01 -0.00 -0.00 0.28 0.01 0.07 -0.17 -0.01 -0.06 9 7 0.04 -0.08 -0.03 0.00 0.01 0.06 -0.09 0.02 0.07 10 7 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 11 6 -0.00 0.00 0.00 0.02 -0.01 -0.02 -0.01 0.01 0.04 12 6 0.01 -0.00 0.00 -0.20 0.00 -0.05 0.12 0.00 0.06 13 6 -0.01 0.01 -0.01 -0.03 -0.00 0.03 -0.01 -0.04 -0.09 14 6 -0.01 0.03 -0.01 -0.05 -0.01 -0.07 0.05 -0.05 -0.05 15 6 -0.02 -0.00 0.00 0.01 0.01 -0.03 0.12 0.00 -0.09 16 6 0.00 -0.00 -0.01 -0.00 0.01 0.02 -0.03 0.02 0.05 17 6 -0.00 0.01 0.01 0.03 0.00 0.01 0.05 -0.00 -0.03 18 6 0.01 0.01 -0.00 -0.05 -0.03 -0.04 -0.06 -0.02 -0.02 19 6 -0.00 -0.02 0.01 -0.01 -0.08 -0.05 0.02 -0.04 -0.08 20 6 0.02 -0.01 -0.01 -0.03 0.02 0.04 -0.13 0.03 0.11 21 6 -0.00 -0.09 0.01 0.03 0.14 -0.06 0.03 0.21 -0.09 22 6 -0.01 -0.12 -0.03 -0.02 0.15 -0.02 0.03 0.24 -0.00 23 6 0.01 -0.04 0.02 0.00 -0.05 0.01 -0.01 -0.08 0.01 24 6 -0.04 -0.01 -0.02 -0.03 -0.04 0.01 0.10 -0.06 0.05 25 6 0.01 -0.08 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.08 -0.27 -0.17 0.02 -0.02 -0.03 -0.01 -0.03 -0.06 27 6 0.06 0.04 -0.29 0.00 0.00 -0.04 0.03 0.00 -0.06 28 6 0.01 0.07 -0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 29 6 -0.08 0.23 0.21 -0.02 0.03 0.03 0.00 0.04 0.05 30 6 -0.07 -0.08 0.34 -0.00 0.00 0.04 -0.03 0.00 0.05 31 6 0.00 0.24 -0.11 -0.00 0.04 -0.01 0.00 0.05 -0.02 32 1 -0.00 0.00 0.00 -0.03 -0.01 -0.03 0.04 -0.00 0.04 33 1 0.04 -0.00 0.01 -0.71 -0.01 -0.16 0.44 0.03 0.16 34 1 0.01 -0.00 -0.02 -0.02 0.01 0.03 -0.13 0.02 0.10 35 1 0.02 0.02 -0.00 -0.07 -0.06 -0.04 -0.11 -0.06 0.02 36 1 -0.02 -0.10 0.13 0.20 0.15 -0.14 0.06 0.24 -0.31 37 1 0.11 -0.10 -0.05 0.05 -0.05 0.03 -0.29 -0.07 -0.05 38 1 0.03 -0.29 -0.09 -0.00 -0.02 -0.03 0.06 -0.03 -0.05 39 1 0.01 0.10 -0.25 -0.02 -0.01 -0.06 0.11 0.00 -0.05 40 1 -0.10 0.24 0.14 -0.04 0.02 0.02 0.06 0.05 0.07 41 1 -0.08 -0.13 0.30 -0.02 0.00 0.04 0.01 0.01 0.07 42 1 0.04 -0.01 0.02 -0.08 0.01 0.08 -0.08 -0.01 -0.16 43 1 -0.05 -0.04 -0.01 -0.12 0.03 0.14 0.11 0.04 -0.12 46 47 48 A A A Frequencies -- 676.5227 695.8404 700.4128 Red. masses -- 3.3277 5.5851 3.6097 Frc consts -- 0.8973 1.5933 1.0434 IR Inten -- 9.3075 32.9883 21.6117 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.02 -0.00 -0.01 -0.05 0.04 -0.00 -0.00 0.00 2 9 -0.01 -0.01 -0.01 -0.03 -0.02 -0.03 -0.01 -0.00 -0.01 3 9 -0.01 0.00 0.01 -0.03 -0.00 0.03 -0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 -0.02 -0.06 -0.02 -0.00 -0.01 -0.00 5 1 -0.00 0.00 -0.02 -0.04 0.05 0.03 -0.00 0.01 -0.00 6 7 0.03 0.00 0.01 -0.05 0.01 0.03 0.25 0.01 0.06 7 7 -0.03 0.00 -0.01 -0.02 0.02 0.03 0.23 0.01 0.05 8 7 0.06 0.00 0.01 -0.02 -0.01 -0.03 -0.09 -0.00 -0.03 9 7 -0.19 -0.02 -0.06 0.06 -0.02 0.03 0.01 -0.00 0.00 10 7 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 0.03 0.01 0.04 -0.26 -0.00 -0.04 12 6 -0.04 -0.00 -0.01 0.02 -0.01 0.04 -0.10 -0.00 -0.01 13 6 -0.01 -0.00 -0.01 0.09 -0.02 -0.08 0.01 -0.01 -0.02 14 6 -0.00 0.00 -0.01 0.08 -0.05 -0.01 0.02 -0.00 0.00 15 6 -0.06 0.00 0.06 -0.22 0.01 0.28 -0.01 -0.00 0.02 16 6 0.02 -0.01 -0.02 0.08 0.02 -0.04 0.01 0.01 0.00 17 6 -0.02 -0.00 0.01 -0.08 -0.01 0.06 -0.01 -0.00 0.00 18 6 0.02 0.00 -0.00 0.07 0.02 -0.07 0.00 0.00 -0.00 19 6 -0.02 0.03 0.03 -0.09 0.06 0.08 -0.00 0.01 0.00 20 6 0.06 -0.00 -0.07 0.22 -0.03 -0.23 0.01 -0.00 -0.01 21 6 0.04 -0.01 0.02 -0.01 0.15 -0.10 -0.00 0.02 -0.01 22 6 0.10 -0.03 0.02 -0.02 0.15 -0.06 -0.00 0.01 -0.01 23 6 -0.03 -0.00 -0.01 0.01 -0.06 0.01 0.00 -0.01 0.00 24 6 0.29 0.00 0.08 -0.08 -0.05 -0.02 -0.01 -0.00 -0.00 25 6 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 26 6 -0.09 -0.02 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 27 6 0.06 0.01 0.01 -0.02 0.00 -0.01 -0.00 0.00 -0.00 28 6 -0.08 -0.01 -0.02 0.03 0.00 0.01 0.00 0.00 0.00 29 6 0.05 0.02 0.02 -0.02 0.01 0.02 -0.00 0.00 0.00 30 6 -0.07 -0.00 -0.00 0.02 0.01 0.03 0.00 0.00 0.00 31 6 0.01 0.01 -0.00 -0.00 0.01 -0.02 -0.00 0.00 -0.00 32 1 -0.02 -0.00 -0.00 0.10 0.00 0.05 -0.81 -0.02 -0.15 33 1 -0.14 -0.00 -0.02 0.08 0.01 0.08 -0.32 0.01 -0.03 34 1 0.09 -0.01 -0.07 0.50 0.03 -0.31 0.03 0.01 -0.01 35 1 0.03 -0.00 -0.02 -0.01 0.01 0.02 -0.00 0.00 0.00 36 1 -0.21 -0.00 -0.03 -0.04 0.17 -0.29 -0.01 0.02 -0.03 37 1 -0.69 -0.00 -0.20 0.15 -0.07 0.04 0.02 -0.01 0.00 38 1 0.11 0.00 0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 39 1 0.30 0.03 0.07 -0.09 -0.00 -0.03 -0.01 -0.00 -0.00 40 1 0.27 0.04 0.08 -0.09 0.00 0.01 -0.01 0.00 0.00 41 1 0.07 0.01 0.03 -0.02 0.02 0.03 -0.00 0.00 0.00 42 1 -0.00 -0.01 0.02 0.05 -0.00 -0.12 0.00 -0.01 -0.06 43 1 -0.04 -0.01 0.01 0.16 0.03 -0.09 0.03 0.00 -0.03 49 50 51 A A A Frequencies -- 740.7413 752.5828 782.6482 Red. masses -- 2.4547 6.3727 6.3283 Frc consts -- 0.7936 2.1266 2.2839 IR Inten -- 13.7500 84.9909 18.5097 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.02 0.03 0.06 0.00 -0.00 -0.01 2 9 -0.00 -0.00 -0.00 -0.06 -0.04 -0.07 -0.09 -0.05 -0.11 3 9 -0.00 -0.00 0.00 -0.05 -0.05 -0.05 -0.16 -0.14 -0.14 4 8 -0.00 -0.00 -0.00 -0.00 -0.07 -0.08 0.02 0.02 0.01 5 1 -0.00 -0.00 -0.01 0.01 -0.15 -0.07 0.04 -0.06 -0.03 6 7 -0.00 -0.00 -0.00 0.02 -0.04 -0.12 -0.01 0.02 0.07 7 7 0.00 -0.00 -0.00 0.03 -0.04 -0.08 -0.03 0.04 0.02 8 7 -0.00 0.00 0.00 -0.06 0.03 0.08 0.10 -0.01 -0.04 9 7 0.01 -0.00 0.00 0.03 -0.11 -0.15 0.02 -0.01 0.02 10 7 -0.02 -0.00 -0.01 0.02 -0.02 -0.07 -0.01 0.01 0.03 11 6 0.00 -0.00 -0.00 0.02 -0.04 -0.10 -0.00 0.02 0.05 12 6 0.00 0.00 -0.00 0.03 0.05 -0.08 -0.01 -0.02 0.04 13 6 0.01 0.00 0.01 -0.08 0.03 0.32 -0.14 -0.08 -0.21 14 6 0.00 -0.00 0.00 -0.03 -0.06 0.18 -0.01 0.02 -0.05 15 6 -0.00 -0.00 0.01 0.12 0.01 0.06 0.21 0.10 0.09 16 6 0.00 0.00 0.00 0.05 0.09 0.06 0.13 0.29 0.14 17 6 -0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.02 -0.03 -0.01 18 6 0.00 0.00 -0.00 0.03 0.02 0.04 0.10 -0.02 0.10 19 6 -0.00 -0.00 0.00 0.03 0.07 0.01 0.08 -0.03 0.07 20 6 0.00 -0.00 -0.00 -0.02 -0.01 0.00 0.01 -0.04 0.03 21 6 -0.01 0.01 -0.01 0.00 0.24 0.03 0.01 0.00 0.01 22 6 0.02 0.01 0.00 0.05 0.01 -0.13 -0.03 -0.02 -0.01 23 6 -0.11 -0.01 -0.03 0.01 -0.04 0.01 0.02 0.02 0.01 24 6 -0.02 -0.00 -0.01 0.03 -0.02 -0.09 -0.04 0.01 0.02 25 6 0.18 0.02 0.04 0.01 -0.02 -0.06 0.01 0.01 0.04 26 6 -0.08 -0.00 -0.02 -0.01 0.07 0.04 0.00 -0.05 -0.00 27 6 0.10 0.01 0.02 -0.02 0.05 0.04 0.01 -0.04 -0.00 28 6 -0.19 -0.02 -0.05 0.00 0.01 0.03 -0.01 -0.01 -0.02 29 6 0.10 0.01 0.03 -0.02 -0.02 0.06 0.01 0.03 -0.03 30 6 -0.10 -0.01 -0.02 -0.01 -0.05 0.07 0.00 0.04 -0.04 31 6 0.06 0.01 0.01 0.01 -0.02 -0.05 -0.00 0.01 0.03 32 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.09 0.01 -0.01 0.04 33 1 0.01 -0.00 -0.00 0.11 -0.01 -0.16 -0.18 0.02 0.08 34 1 0.01 0.00 -0.01 0.07 0.09 0.12 0.22 0.28 0.38 35 1 -0.01 0.00 0.01 0.05 0.05 0.05 0.17 0.14 0.15 36 1 0.05 0.01 -0.00 0.17 0.24 0.03 -0.23 0.00 0.02 37 1 0.73 -0.02 0.20 -0.08 -0.06 -0.04 -0.06 0.01 -0.03 38 1 -0.31 -0.03 -0.07 -0.02 0.05 0.13 -0.03 -0.05 -0.07 39 1 0.22 0.02 0.05 -0.02 0.05 0.04 -0.01 -0.02 0.01 40 1 0.26 0.02 0.07 -0.02 -0.01 0.03 -0.01 0.02 -0.00 41 1 -0.26 -0.02 -0.06 -0.02 0.02 0.13 -0.02 -0.02 -0.09 42 1 0.00 0.00 0.00 -0.28 0.09 0.28 -0.13 -0.09 -0.18 43 1 0.01 0.01 0.01 0.06 0.16 0.33 -0.16 -0.04 -0.16 52 53 54 A A A Frequencies -- 787.5239 791.8775 819.1650 Red. masses -- 2.0230 6.5808 2.8552 Frc consts -- 0.7392 2.4313 1.1289 IR Inten -- 48.6100 12.3697 83.8542 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 0.00 -0.01 -0.01 0.03 -0.00 0.02 0.00 2 9 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 0.05 0.04 0.03 4 8 0.00 0.01 0.00 0.00 0.04 0.02 -0.00 -0.05 -0.06 5 1 0.00 0.00 -0.02 0.01 0.03 -0.01 0.00 -0.08 -0.07 6 7 -0.00 0.00 0.00 -0.01 0.01 0.03 -0.01 0.01 0.05 7 7 -0.00 0.00 0.00 -0.01 0.01 0.02 -0.02 0.04 0.01 8 7 0.00 -0.00 -0.00 0.04 -0.01 -0.03 0.06 -0.01 -0.04 9 7 -0.04 0.01 -0.01 -0.01 0.16 0.05 0.04 -0.07 -0.05 10 7 0.01 -0.00 -0.01 0.05 -0.07 -0.17 0.00 -0.00 -0.01 11 6 -0.00 0.00 0.00 -0.00 0.01 0.03 -0.00 0.02 0.04 12 6 -0.00 -0.00 0.00 -0.01 -0.02 0.02 0.01 -0.01 0.04 13 6 -0.00 -0.00 -0.01 -0.00 -0.01 -0.11 -0.01 -0.08 -0.14 14 6 -0.00 0.00 -0.01 -0.01 0.02 -0.02 0.01 -0.01 0.12 15 6 0.01 0.01 0.01 0.01 0.02 -0.01 0.01 -0.06 0.01 16 6 0.01 0.02 0.01 0.01 0.02 0.00 0.04 -0.07 -0.06 17 6 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 18 6 0.01 -0.00 0.00 0.00 -0.01 0.03 -0.08 0.01 0.01 19 6 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.06 -0.03 20 6 0.00 -0.00 0.00 0.00 0.00 0.01 -0.03 -0.00 -0.01 21 6 -0.01 -0.01 -0.01 -0.01 -0.12 0.04 0.02 0.16 0.14 22 6 0.03 0.00 0.01 -0.04 0.03 0.09 -0.03 -0.07 -0.04 23 6 -0.17 -0.00 -0.05 0.04 -0.09 -0.04 -0.02 0.04 0.00 24 6 0.15 -0.00 0.04 0.02 -0.05 -0.14 -0.00 0.03 -0.01 25 6 -0.11 -0.01 -0.03 0.07 -0.07 -0.18 -0.01 -0.00 -0.01 26 6 0.02 0.02 0.00 -0.03 0.30 -0.00 0.00 0.00 0.01 27 6 -0.05 0.01 -0.02 -0.01 0.23 -0.01 -0.00 0.01 0.00 28 6 0.10 0.01 0.03 -0.05 0.04 0.10 0.00 0.00 0.00 29 6 -0.06 -0.01 -0.01 -0.01 -0.18 0.14 -0.00 -0.01 0.00 30 6 0.01 -0.01 0.01 -0.03 -0.20 0.19 -0.00 -0.02 0.01 31 6 -0.03 -0.00 -0.01 0.04 -0.05 -0.13 0.00 -0.00 -0.00 32 1 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.02 0.02 33 1 -0.01 0.00 0.00 -0.07 0.00 0.04 -0.19 0.02 0.07 34 1 0.02 0.02 0.01 -0.06 0.02 0.09 -0.48 -0.08 0.20 35 1 0.00 0.01 0.02 0.08 0.01 -0.04 0.16 -0.03 -0.31 36 1 0.05 -0.01 0.01 -0.14 -0.12 0.03 -0.49 0.17 0.13 37 1 0.83 -0.01 0.24 -0.16 -0.02 0.01 0.11 0.04 0.04 38 1 0.25 0.04 0.08 -0.15 0.26 0.26 -0.01 0.00 0.02 39 1 0.02 0.00 -0.01 0.01 0.09 -0.13 -0.01 0.01 0.00 40 1 0.05 -0.00 0.01 0.00 -0.16 -0.03 0.01 -0.01 -0.01 41 1 0.28 0.03 0.09 -0.16 0.06 0.39 0.02 -0.01 0.01 42 1 0.00 -0.00 -0.01 0.06 -0.03 -0.09 -0.09 -0.05 -0.21 43 1 -0.01 -0.00 -0.01 -0.04 -0.05 -0.12 0.12 0.04 -0.15 55 56 57 A A A Frequencies -- 846.0455 849.5784 853.7733 Red. masses -- 1.6121 1.3847 1.5790 Frc consts -- 0.6799 0.5889 0.6781 IR Inten -- 41.4414 11.3389 35.1991 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 2 9 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.01 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 1 0.00 -0.01 0.02 0.00 -0.01 -0.00 -0.00 0.02 0.04 6 7 -0.01 0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 7 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 7 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 7 0.01 -0.02 -0.01 0.01 -0.00 0.00 0.01 0.00 0.00 10 7 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 13 6 -0.03 -0.04 -0.04 0.01 0.00 -0.00 -0.01 0.00 0.00 14 6 0.01 -0.00 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.04 -0.01 -0.05 -0.00 0.00 0.00 0.01 -0.00 -0.02 16 6 -0.10 -0.04 0.07 0.01 0.00 -0.01 -0.09 -0.00 0.08 17 6 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.09 0.01 -0.08 18 6 0.07 0.03 -0.09 0.00 -0.00 -0.00 -0.10 0.00 0.09 19 6 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.02 0.01 -0.01 20 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 21 6 -0.01 0.05 0.06 -0.01 0.00 -0.00 0.02 0.00 0.01 22 6 -0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 23 6 -0.01 0.03 0.03 0.01 -0.00 0.01 0.00 -0.00 -0.01 24 6 -0.01 0.01 0.01 -0.04 -0.00 -0.01 -0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 0.07 0.01 0.02 0.00 0.00 0.00 26 6 -0.01 0.02 -0.01 -0.11 -0.01 -0.03 -0.01 -0.00 -0.00 27 6 -0.00 0.02 -0.01 -0.09 -0.01 -0.02 -0.01 -0.00 0.00 28 6 0.00 0.00 0.01 0.04 0.00 0.01 0.00 -0.00 -0.00 29 6 0.00 -0.02 0.00 0.03 0.00 0.01 0.00 0.00 0.00 30 6 0.00 -0.02 0.01 0.02 -0.00 0.01 0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 32 1 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 33 1 -0.13 0.01 0.01 -0.00 -0.00 0.00 0.02 -0.00 0.00 34 1 0.55 -0.02 -0.42 -0.06 0.00 0.04 0.55 0.01 -0.37 35 1 -0.43 -0.00 0.47 -0.00 -0.00 0.01 0.44 0.05 -0.52 36 1 -0.06 0.04 0.12 0.04 -0.00 0.01 -0.17 0.01 -0.04 37 1 -0.01 0.05 0.05 0.02 0.01 0.03 0.03 -0.01 -0.01 38 1 0.03 0.02 0.02 0.66 0.07 0.16 0.05 0.00 0.01 39 1 0.03 0.01 -0.01 0.61 0.06 0.15 0.04 0.00 0.02 40 1 0.00 -0.02 -0.02 -0.21 -0.02 -0.05 -0.02 0.00 -0.00 41 1 -0.01 -0.01 0.01 -0.22 -0.02 -0.05 -0.02 0.00 -0.01 42 1 -0.09 -0.02 -0.08 0.01 0.00 -0.00 -0.01 -0.00 0.01 43 1 0.04 0.03 -0.03 0.01 -0.00 -0.00 -0.02 -0.01 0.00 58 59 60 A A A Frequencies -- 863.5839 875.7373 878.6710 Red. masses -- 1.4576 1.5580 2.0178 Frc consts -- 0.6405 0.7040 0.9179 IR Inten -- 8.3213 34.5771 100.9575 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.03 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.02 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.02 4 8 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.06 -0.01 5 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.18 0.02 6 7 0.04 0.00 0.02 -0.00 0.00 0.00 -0.00 0.01 0.03 7 7 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 8 7 0.05 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.03 9 7 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.02 -0.05 -0.02 10 7 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 11 6 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 12 6 -0.18 -0.00 -0.03 -0.00 -0.00 0.00 -0.02 -0.02 0.01 13 6 -0.00 -0.01 -0.01 0.01 0.00 -0.01 0.11 0.01 -0.05 14 6 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.07 0.02 0.05 15 6 0.01 -0.00 -0.00 -0.01 0.01 -0.01 -0.04 0.05 -0.04 16 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.01 17 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 18 6 0.01 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.03 0.05 19 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 20 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.01 0.00 21 6 0.01 0.01 0.02 -0.02 0.01 -0.00 -0.14 0.07 -0.01 22 6 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.06 -0.03 0.02 23 6 -0.00 0.01 0.01 0.02 0.00 0.02 -0.01 0.05 0.06 24 6 -0.00 0.00 0.00 -0.07 0.00 -0.01 0.01 0.02 0.03 25 6 0.00 0.00 0.00 0.11 0.01 0.03 -0.02 0.00 0.00 26 6 -0.00 0.00 -0.00 -0.03 0.00 -0.01 0.01 0.02 -0.01 27 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 0.02 -0.02 28 6 0.00 0.00 0.00 0.07 0.01 0.02 -0.02 0.00 0.00 29 6 0.00 -0.01 0.00 -0.11 -0.02 -0.03 0.02 -0.03 0.00 30 6 -0.00 -0.00 0.00 -0.10 -0.01 -0.02 0.01 -0.03 0.01 31 6 0.00 -0.00 -0.00 -0.03 -0.00 -0.01 0.01 -0.00 -0.00 32 1 0.10 -0.01 0.02 0.00 -0.00 0.00 0.02 -0.01 0.01 33 1 0.95 -0.00 0.16 0.00 -0.00 0.00 0.05 -0.01 0.04 34 1 0.01 -0.00 -0.01 0.01 0.00 0.00 0.07 0.03 0.00 35 1 -0.05 -0.00 0.05 0.03 0.00 -0.02 0.17 0.02 -0.12 36 1 -0.10 0.02 0.01 0.09 0.00 0.02 0.80 0.02 0.26 37 1 0.01 0.01 0.01 -0.09 0.01 -0.00 -0.11 0.08 0.08 38 1 0.00 0.00 0.00 0.08 0.01 0.02 -0.05 0.01 0.00 39 1 0.01 0.00 -0.00 0.10 0.01 0.02 -0.05 -0.00 -0.05 40 1 0.00 -0.00 -0.00 0.73 0.06 0.18 -0.09 -0.04 -0.06 41 1 0.00 -0.00 0.00 0.57 0.05 0.14 -0.08 -0.03 -0.01 42 1 -0.02 -0.00 -0.02 0.02 0.00 -0.01 0.18 0.01 -0.12 43 1 -0.01 0.01 0.01 0.01 -0.00 -0.01 0.13 0.00 -0.09 61 62 63 A A A Frequencies -- 896.9953 908.3229 910.7948 Red. masses -- 3.3650 1.4042 4.7828 Frc consts -- 1.5952 0.6826 2.3376 IR Inten -- 199.1100 6.5355 9.4121 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.06 -0.00 0.00 0.00 0.03 -0.00 -0.11 2 9 -0.04 -0.02 -0.04 0.00 0.00 0.00 -0.03 -0.02 -0.03 3 9 0.04 0.03 0.03 -0.00 -0.00 -0.00 0.02 0.02 0.03 4 8 0.03 0.14 -0.00 -0.00 -0.01 -0.00 0.03 0.13 0.02 5 1 0.04 0.09 0.02 -0.00 -0.00 0.00 0.02 0.21 -0.01 6 7 0.00 0.00 0.03 0.04 -0.00 0.00 0.01 -0.02 -0.02 7 7 -0.00 0.04 -0.01 0.03 -0.00 0.01 0.01 0.01 -0.01 8 7 0.05 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.01 0.02 9 7 -0.01 0.05 -0.02 0.00 0.00 -0.00 -0.01 -0.11 0.04 10 7 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 11 6 -0.01 0.01 0.01 -0.18 -0.00 -0.03 -0.02 -0.01 -0.01 12 6 -0.02 -0.00 0.01 0.02 -0.00 0.00 0.01 0.03 -0.01 13 6 -0.08 -0.10 -0.05 0.00 0.01 0.00 -0.12 -0.08 0.05 14 6 0.02 -0.04 0.08 -0.00 0.00 0.00 0.10 -0.06 -0.05 15 6 0.09 -0.10 0.08 -0.00 0.00 -0.00 0.05 -0.07 0.09 16 6 0.03 -0.06 0.05 -0.00 0.00 -0.00 0.05 -0.04 0.02 17 6 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.02 0.00 0.01 18 6 -0.07 0.08 -0.06 0.00 -0.00 0.00 -0.07 0.06 -0.02 19 6 -0.01 0.08 -0.03 0.00 -0.00 0.00 -0.01 0.06 -0.02 20 6 -0.02 -0.05 -0.01 0.00 0.00 0.00 -0.01 -0.04 -0.02 21 6 -0.15 -0.06 -0.04 0.00 0.00 0.00 0.00 -0.02 -0.12 22 6 0.05 0.01 0.02 -0.00 0.00 -0.00 0.01 0.01 -0.01 23 6 0.04 -0.05 -0.13 0.00 -0.00 -0.01 -0.07 0.10 0.25 24 6 0.02 -0.02 -0.07 0.00 -0.00 -0.00 -0.05 0.04 0.17 25 6 0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.02 0.03 0.06 26 6 -0.00 -0.03 0.02 -0.00 -0.00 0.00 0.00 0.06 -0.03 27 6 -0.01 -0.04 0.05 -0.00 -0.00 0.00 0.03 0.09 -0.11 28 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.02 29 6 -0.01 0.06 0.00 -0.00 0.00 0.00 0.02 -0.14 -0.01 30 6 -0.00 0.04 -0.01 -0.00 0.00 -0.00 0.00 -0.09 0.02 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 32 1 0.06 -0.03 -0.00 0.96 0.02 0.19 0.11 -0.01 0.01 33 1 0.04 0.02 0.05 -0.12 -0.00 -0.02 -0.03 0.03 -0.02 34 1 0.00 -0.07 -0.05 0.00 0.00 -0.00 -0.11 -0.05 0.06 35 1 -0.06 0.03 -0.12 -0.01 -0.00 0.01 0.08 0.03 -0.22 36 1 0.75 -0.09 0.10 -0.02 0.00 0.00 0.19 -0.01 -0.26 37 1 -0.02 -0.12 -0.24 0.00 -0.01 -0.01 -0.13 0.22 0.41 38 1 0.01 -0.03 -0.01 0.00 -0.00 -0.00 -0.02 0.06 0.01 39 1 -0.01 -0.00 0.08 -0.00 -0.00 0.01 0.01 0.01 -0.19 40 1 0.00 0.06 0.06 -0.00 0.00 0.00 0.03 -0.13 -0.13 41 1 0.01 0.05 -0.01 0.00 0.00 -0.00 -0.00 -0.09 0.02 42 1 -0.25 -0.05 -0.14 0.03 0.00 0.01 -0.34 -0.02 0.04 43 1 0.06 0.06 -0.02 -0.01 -0.01 -0.01 -0.06 0.07 0.12 64 65 66 A A A Frequencies -- 937.8235 948.6353 978.4602 Red. masses -- 3.8510 3.9171 1.3361 Frc consts -- 1.9955 2.0769 0.7537 IR Inten -- 346.7712 19.0626 0.8085 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.05 0.02 0.01 -0.07 0.00 0.00 -0.00 2 9 -0.04 -0.02 -0.05 -0.04 -0.03 -0.05 -0.00 -0.00 -0.00 3 9 0.03 0.03 0.03 0.02 0.02 0.01 -0.00 -0.00 -0.00 4 8 -0.03 -0.10 -0.00 -0.03 -0.09 -0.01 -0.00 -0.00 -0.00 5 1 -0.05 -0.02 0.10 -0.04 -0.04 0.01 -0.00 0.00 -0.00 6 7 0.00 0.01 -0.01 -0.00 0.02 0.01 -0.00 0.01 0.00 7 7 -0.00 -0.06 0.03 -0.00 -0.05 0.02 0.00 -0.00 -0.00 8 7 -0.01 0.01 0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 9 7 -0.02 -0.12 0.06 0.01 0.14 -0.05 -0.00 0.00 -0.00 10 7 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 12 6 0.00 -0.03 -0.01 -0.00 -0.04 -0.00 -0.00 -0.00 0.00 13 6 0.01 0.19 -0.03 -0.00 0.16 -0.05 -0.00 0.00 -0.00 14 6 -0.04 0.07 -0.11 -0.03 0.05 -0.01 0.00 -0.00 0.00 15 6 0.10 -0.09 0.09 0.09 -0.07 0.06 0.00 0.00 -0.00 16 6 0.05 -0.02 0.07 0.05 -0.06 0.07 0.00 -0.00 0.00 17 6 0.02 0.01 0.02 0.03 0.01 0.02 0.00 -0.00 0.00 18 6 -0.05 0.07 -0.06 -0.05 0.09 -0.05 -0.00 0.00 -0.00 19 6 -0.00 0.05 -0.02 -0.00 0.06 -0.01 0.00 0.00 0.00 20 6 -0.03 -0.07 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 21 6 -0.00 0.01 0.00 -0.01 0.01 0.02 -0.00 0.00 -0.00 22 6 -0.00 -0.02 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 23 6 0.05 0.14 -0.18 -0.06 -0.17 0.24 -0.00 -0.00 0.01 24 6 -0.03 0.03 0.10 0.03 -0.02 -0.10 0.01 0.00 0.00 25 6 -0.01 0.01 0.04 0.01 -0.01 -0.05 -0.02 -0.00 -0.00 26 6 0.00 0.04 -0.02 -0.01 -0.04 0.02 0.11 0.01 0.03 27 6 0.00 0.05 -0.05 0.00 -0.05 0.05 -0.12 -0.01 -0.03 28 6 -0.00 0.01 0.02 0.00 -0.01 -0.02 0.02 0.00 0.00 29 6 0.01 -0.08 -0.01 -0.01 0.07 0.01 0.00 0.00 0.00 30 6 -0.00 -0.03 0.01 0.00 0.03 -0.01 -0.00 0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.00 32 1 -0.04 0.07 0.03 -0.04 0.05 0.01 0.00 -0.00 -0.01 33 1 0.01 -0.06 -0.05 0.02 -0.07 -0.05 0.00 -0.01 -0.00 34 1 0.05 -0.02 0.06 0.06 -0.06 0.06 0.00 -0.00 0.00 35 1 -0.13 0.01 -0.01 -0.08 0.07 -0.04 0.00 0.00 -0.00 36 1 0.10 0.01 0.06 0.05 0.00 0.10 0.01 0.00 0.00 37 1 0.10 0.00 -0.39 -0.14 0.01 0.51 -0.03 -0.00 0.00 38 1 0.01 0.05 -0.05 0.01 -0.05 0.07 -0.62 -0.06 -0.14 39 1 0.06 0.02 -0.08 -0.08 -0.02 0.07 0.72 0.07 0.18 40 1 0.03 -0.07 -0.06 -0.03 0.07 0.05 0.04 0.00 0.01 41 1 -0.00 -0.03 0.02 0.00 0.03 -0.01 -0.04 -0.00 -0.01 42 1 0.45 0.04 0.25 0.40 0.02 0.21 0.00 -0.00 0.00 43 1 -0.37 -0.29 -0.14 -0.31 -0.26 -0.17 -0.00 -0.00 -0.00 67 68 69 A A A Frequencies -- 979.6707 1005.1544 1006.5584 Red. masses -- 6.7752 1.3346 2.9701 Frc consts -- 3.8312 0.7945 1.7730 IR Inten -- 11.8474 0.7481 106.7937 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.03 3 9 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 0.00 0.02 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.01 5 1 0.01 -0.00 -0.01 -0.00 0.02 0.00 -0.09 0.53 0.01 6 7 -0.06 0.38 0.28 0.00 0.00 -0.00 0.00 0.01 -0.00 7 7 0.04 -0.17 -0.18 -0.00 -0.00 0.00 -0.00 -0.08 0.03 8 7 -0.01 -0.14 0.03 0.00 0.00 0.00 0.04 0.03 0.00 9 7 0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.03 -0.02 10 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.05 0.12 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 -0.13 0.17 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 13 6 -0.00 -0.03 0.06 -0.01 0.00 -0.00 -0.17 0.11 -0.07 14 6 -0.01 -0.01 0.00 0.01 -0.00 0.01 0.21 -0.08 0.19 15 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.04 -0.05 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.05 0.02 -0.06 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.02 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.06 0.04 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 20 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.05 -0.00 21 6 0.02 -0.01 -0.01 -0.00 -0.00 -0.00 -0.05 -0.00 -0.03 22 6 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.01 0.02 0.01 23 6 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 24 6 -0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 25 6 -0.00 0.00 0.01 0.02 0.00 0.01 -0.00 -0.00 -0.00 26 6 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 27 6 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 28 6 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 29 6 0.00 -0.01 -0.00 0.11 0.01 0.03 -0.01 0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.12 -0.01 -0.03 0.01 0.00 0.00 31 6 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 32 1 0.11 -0.12 -0.44 -0.00 0.00 0.00 -0.05 0.10 0.04 33 1 0.02 -0.43 -0.31 0.00 -0.00 -0.00 0.03 -0.05 -0.05 34 1 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.10 0.02 -0.14 35 1 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.07 -0.05 0.01 36 1 -0.05 -0.00 -0.06 0.01 -0.00 -0.01 0.14 0.01 -0.18 37 1 0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.02 -0.03 38 1 0.04 0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.00 39 1 -0.04 -0.00 -0.02 0.02 -0.00 0.00 -0.01 -0.00 0.00 40 1 -0.00 -0.01 -0.00 -0.62 -0.05 -0.16 0.05 0.01 0.02 41 1 0.00 -0.00 -0.00 0.73 0.05 0.17 -0.06 -0.01 -0.02 42 1 -0.04 -0.02 -0.02 0.01 -0.00 0.01 0.15 -0.03 0.36 43 1 -0.02 0.02 0.12 -0.01 -0.01 -0.01 -0.31 -0.28 -0.32 70 71 72 A A A Frequencies -- 1035.7744 1039.5958 1053.5964 Red. masses -- 3.3592 2.8736 3.0566 Frc consts -- 2.1233 1.8298 1.9991 IR Inten -- 488.9656 6.2644 84.0983 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 0.03 0.03 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.05 0.04 0.04 0.00 0.00 0.00 -0.02 -0.01 -0.01 4 8 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.15 -0.00 5 1 -0.01 0.06 0.16 -0.00 0.02 0.01 -0.10 0.43 0.03 6 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 7 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 8 7 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.02 9 7 -0.00 0.03 0.01 -0.01 -0.03 0.02 -0.01 0.07 0.03 10 7 0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.00 0.00 -0.00 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.05 0.01 13 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.09 -0.08 0.04 14 6 0.02 0.01 -0.10 0.01 0.00 -0.03 0.21 0.13 -0.18 15 6 0.07 -0.15 0.08 0.00 -0.01 0.01 -0.03 0.04 0.01 16 6 -0.08 0.24 -0.08 -0.00 0.02 -0.00 0.01 -0.05 -0.01 17 6 -0.05 0.00 -0.03 -0.00 -0.00 -0.00 0.00 -0.01 0.00 18 6 0.05 -0.21 0.04 0.00 -0.01 0.00 -0.02 0.04 0.00 19 6 -0.02 0.10 -0.04 -0.00 0.01 -0.00 0.00 -0.04 0.01 20 6 -0.04 -0.10 -0.03 -0.00 -0.01 -0.00 0.03 0.04 0.01 21 6 -0.03 0.03 0.04 -0.00 0.00 0.00 -0.07 0.07 0.04 22 6 0.00 -0.04 0.00 -0.00 -0.00 0.01 0.01 -0.08 0.02 23 6 -0.01 -0.04 0.02 -0.00 0.04 0.00 0.00 -0.03 -0.01 24 6 0.00 0.02 -0.02 -0.00 0.00 0.01 -0.00 0.01 -0.00 25 6 0.00 0.00 -0.00 0.01 -0.01 -0.03 -0.00 -0.00 0.00 26 6 0.00 -0.02 0.00 -0.01 0.19 -0.05 0.00 -0.00 -0.00 27 6 -0.00 0.01 -0.00 -0.01 -0.18 0.09 0.00 0.01 -0.00 28 6 -0.00 0.00 0.00 0.01 -0.02 -0.04 -0.00 0.00 0.00 29 6 0.00 -0.01 0.00 -0.01 0.20 -0.05 0.00 -0.01 -0.00 30 6 -0.00 0.01 -0.01 -0.00 -0.17 0.09 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 32 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.03 33 1 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.02 0.07 0.03 34 1 -0.19 0.25 -0.44 -0.01 0.02 -0.02 -0.04 -0.06 0.10 35 1 -0.10 -0.61 -0.10 -0.00 -0.04 -0.02 0.12 0.17 -0.06 36 1 0.09 0.02 0.22 0.01 0.00 0.02 0.12 0.01 0.63 37 1 -0.02 -0.02 0.05 -0.01 0.07 0.04 0.02 -0.09 -0.10 38 1 -0.01 -0.03 0.04 0.06 0.25 -0.38 0.01 0.00 -0.02 39 1 -0.01 0.04 0.02 0.07 -0.43 -0.09 -0.00 0.01 0.00 40 1 -0.01 -0.02 0.02 0.08 0.26 -0.35 -0.00 -0.01 -0.00 41 1 -0.00 0.05 0.02 0.05 -0.45 -0.12 0.00 0.02 0.01 42 1 -0.04 0.01 0.01 -0.02 0.00 -0.00 -0.22 -0.03 -0.08 43 1 -0.06 -0.01 0.05 -0.01 0.01 0.02 -0.09 0.13 0.24 73 74 75 A A A Frequencies -- 1056.8998 1102.1449 1149.4610 Red. masses -- 4.2044 2.0397 1.3386 Frc consts -- 2.7671 1.4598 1.0421 IR Inten -- 45.8945 20.8934 11.9400 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 -0.04 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 5 1 -0.04 0.16 0.01 -0.01 0.06 0.01 0.00 -0.02 -0.00 6 7 -0.01 -0.05 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.01 0.37 -0.10 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 -0.07 -0.03 -0.01 -0.00 0.00 0.00 0.00 0.00 9 7 0.00 -0.00 -0.00 -0.01 -0.13 0.05 0.00 0.03 -0.01 10 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 -0.02 0.03 0.08 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 0.02 -0.29 -0.03 0.00 0.01 0.00 -0.00 -0.00 -0.00 13 6 -0.04 0.06 0.07 -0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 0.04 0.02 0.02 0.02 0.01 -0.05 -0.00 0.00 0.01 15 6 -0.00 0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.01 -0.01 -0.01 -0.01 -0.02 0.02 0.00 0.00 -0.00 22 6 0.00 0.01 -0.00 -0.02 0.05 0.06 0.00 -0.01 -0.02 23 6 -0.00 0.00 -0.00 0.01 0.11 -0.05 0.00 -0.02 -0.01 24 6 -0.00 -0.00 0.00 0.02 -0.07 -0.07 -0.00 -0.01 0.01 25 6 -0.00 0.00 0.00 0.04 -0.07 -0.13 -0.01 -0.03 0.05 26 6 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.02 0.06 0.04 27 6 0.00 0.00 -0.00 -0.01 -0.02 0.03 0.02 0.02 -0.08 28 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.04 0.02 29 6 0.00 -0.00 -0.00 -0.02 0.07 0.04 -0.02 0.04 0.05 30 6 0.00 -0.00 0.00 0.01 0.05 -0.04 0.02 0.00 -0.07 31 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 32 1 0.04 -0.48 -0.16 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 0.05 -0.49 -0.31 -0.00 0.01 0.01 0.00 -0.00 -0.00 34 1 -0.02 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.01 35 1 0.01 0.00 0.00 0.01 0.01 -0.01 -0.00 -0.01 -0.00 36 1 0.00 -0.01 -0.05 0.01 -0.01 0.01 -0.01 0.00 0.02 37 1 0.00 0.00 -0.00 -0.15 0.60 0.57 0.00 -0.04 -0.04 38 1 0.00 0.00 -0.00 -0.08 -0.08 0.31 -0.08 0.02 0.35 39 1 0.00 -0.00 -0.00 -0.00 -0.03 0.03 0.11 -0.29 -0.34 40 1 0.00 -0.00 -0.00 -0.06 0.04 0.23 -0.12 -0.04 0.49 41 1 0.00 -0.00 -0.00 -0.01 0.13 0.01 0.13 -0.43 -0.41 42 1 0.08 0.02 0.14 -0.02 -0.00 -0.02 0.00 -0.00 0.00 43 1 -0.22 -0.00 0.18 -0.03 0.02 0.05 0.01 -0.00 -0.01 76 77 78 A A A Frequencies -- 1180.4067 1184.4329 1203.8265 Red. masses -- 1.6349 1.8820 1.7878 Frc consts -- 1.3422 1.5556 1.5265 IR Inten -- 57.0231 17.3223 151.3278 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 9 0.01 0.01 0.01 0.00 0.00 0.00 0.04 0.03 0.04 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.04 4 8 -0.00 0.06 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 5 1 0.04 -0.15 -0.03 0.01 -0.04 -0.01 -0.02 0.10 -0.04 6 7 -0.00 0.02 0.02 0.00 -0.09 -0.01 0.00 0.00 -0.00 7 7 -0.00 -0.04 0.03 0.00 0.00 -0.02 -0.00 0.01 -0.00 8 7 -0.00 0.09 -0.03 0.01 -0.00 -0.07 -0.00 -0.02 0.01 9 7 -0.00 0.02 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.01 -0.04 0.05 0.01 0.16 -0.07 0.00 -0.00 -0.00 12 6 0.01 -0.06 -0.03 -0.01 -0.15 0.07 -0.00 0.02 0.00 13 6 0.02 0.02 -0.00 0.00 0.01 0.05 -0.00 -0.01 -0.00 14 6 0.02 -0.10 -0.09 0.01 -0.02 -0.03 0.01 0.02 0.02 15 6 -0.03 0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.05 -0.02 16 6 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 0.04 0.01 17 6 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.06 -0.06 -0.07 18 6 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.02 -0.03 0.02 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 0.01 -0.03 20 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 -0.11 -0.09 -0.10 21 6 -0.01 0.06 0.03 -0.00 0.01 0.01 -0.00 -0.00 0.01 22 6 0.00 -0.04 0.01 0.00 -0.01 -0.00 -0.00 -0.02 0.01 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 25 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.01 -0.04 0.05 -0.04 0.64 0.14 0.01 -0.04 -0.02 33 1 0.06 -0.28 -0.37 -0.10 0.16 0.60 -0.01 0.04 0.03 34 1 0.13 -0.00 0.20 0.03 -0.00 0.05 0.33 0.03 0.47 35 1 0.03 0.10 0.02 0.02 0.05 0.02 0.26 0.61 0.27 36 1 -0.02 0.03 0.27 -0.01 0.01 0.08 0.05 0.03 -0.20 37 1 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 38 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.06 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.05 -0.04 40 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 0.01 -0.03 41 1 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.01 0.02 0.01 42 1 -0.39 0.06 0.47 -0.16 0.03 0.23 0.06 -0.01 -0.10 43 1 0.28 -0.08 -0.31 0.04 0.00 0.01 -0.08 -0.01 0.06 79 80 81 A A A Frequencies -- 1210.8165 1212.3781 1244.4065 Red. masses -- 1.1948 1.3956 2.1189 Frc consts -- 1.0321 1.2086 1.9332 IR Inten -- 3.0333 4.2448 14.4567 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 0.01 0.00 4 8 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.03 -0.00 5 1 -0.00 0.00 0.00 -0.02 0.16 -0.06 -0.01 0.02 -0.00 6 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.07 0.05 7 7 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.07 8 7 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.04 0.05 9 7 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 10 7 -0.01 0.01 0.03 -0.00 0.00 0.00 -0.02 0.02 0.06 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.03 0.01 12 6 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.02 0.00 13 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.03 14 6 0.00 0.00 -0.00 0.02 -0.01 0.02 -0.00 0.07 0.04 15 6 0.00 -0.00 0.00 -0.07 -0.01 -0.07 -0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.01 0.03 -0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.01 -0.00 -0.02 0.02 -0.01 0.00 0.01 0.00 18 6 0.00 -0.00 0.00 -0.03 0.03 -0.04 0.00 0.00 0.00 19 6 -0.01 -0.00 -0.01 0.05 0.04 0.04 0.00 -0.00 0.00 20 6 -0.01 -0.00 -0.01 0.03 -0.08 0.05 -0.01 -0.02 -0.01 21 6 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.03 -0.02 22 6 -0.00 0.01 0.00 -0.00 -0.01 0.01 0.01 0.02 -0.03 23 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.05 -0.06 24 6 0.01 -0.01 -0.02 0.00 0.00 -0.00 0.00 -0.02 -0.01 25 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.02 0.03 0.08 26 6 0.01 0.02 -0.04 0.00 0.00 -0.00 -0.02 0.05 0.04 27 6 -0.01 0.03 0.02 -0.00 0.00 0.00 0.02 -0.01 -0.06 28 6 0.02 -0.03 -0.08 0.00 -0.00 -0.00 0.04 -0.06 -0.15 29 6 -0.01 -0.02 0.03 -0.00 -0.00 0.00 0.02 -0.03 -0.05 30 6 0.00 -0.04 0.01 0.00 -0.00 -0.00 -0.02 -0.00 0.07 31 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 0.01 0.02 32 1 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.06 0.53 0.25 33 1 0.00 -0.00 -0.00 -0.01 0.03 0.04 0.08 -0.28 -0.48 34 1 -0.00 0.00 -0.00 0.41 0.02 0.59 0.02 0.01 0.02 35 1 0.03 0.07 0.03 -0.28 -0.53 -0.22 -0.02 -0.04 -0.00 36 1 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.02 -0.04 0.04 37 1 -0.01 0.05 0.07 0.00 -0.01 -0.01 -0.07 0.19 0.27 38 1 0.09 0.08 -0.40 0.01 0.00 -0.02 -0.05 0.04 0.19 39 1 -0.14 0.49 0.37 -0.01 0.03 0.03 0.02 0.00 -0.06 40 1 -0.11 -0.11 0.48 -0.01 -0.01 0.04 0.02 -0.04 -0.05 41 1 0.07 -0.30 -0.19 0.01 -0.02 -0.01 -0.06 0.13 0.19 42 1 -0.00 0.00 -0.00 0.05 -0.01 -0.05 -0.02 -0.03 -0.08 43 1 -0.00 -0.00 0.00 -0.02 0.01 0.04 0.06 0.03 -0.03 82 83 84 A A A Frequencies -- 1245.7385 1250.8577 1275.9414 Red. masses -- 2.1586 1.8356 3.9315 Frc consts -- 1.9737 1.6922 3.7711 IR Inten -- 35.0065 20.6933 128.1908 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.06 -0.06 -0.07 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.04 4 8 0.00 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.07 -0.01 5 1 -0.01 0.05 -0.00 0.00 -0.04 -0.00 -0.02 0.05 0.01 6 7 -0.01 -0.07 0.05 0.00 0.03 -0.02 -0.00 0.04 -0.00 7 7 0.01 0.00 -0.07 -0.01 -0.01 0.03 -0.01 -0.04 0.04 8 7 -0.01 0.03 0.06 0.01 0.00 -0.03 0.02 0.07 -0.07 9 7 0.00 -0.02 -0.00 0.00 0.00 -0.02 -0.00 0.01 0.01 10 7 0.02 -0.03 -0.07 0.01 -0.01 -0.03 0.00 -0.00 -0.00 11 6 -0.00 0.03 0.01 0.00 -0.01 -0.00 -0.00 -0.02 0.02 12 6 0.00 0.03 0.00 -0.00 -0.02 -0.01 0.00 -0.06 -0.02 13 6 0.00 -0.03 -0.03 -0.01 0.00 0.01 -0.01 -0.05 0.03 14 6 -0.00 0.04 0.01 0.00 0.02 0.03 0.01 0.19 0.05 15 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.07 0.05 -0.07 16 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.04 0.04 0.05 17 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.11 0.14 0.13 18 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.09 0.04 0.08 19 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.12 0.01 20 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.17 -0.10 -0.16 21 6 0.00 -0.02 -0.00 -0.00 -0.03 -0.01 0.01 -0.02 -0.02 22 6 -0.00 0.02 0.01 0.01 0.05 -0.04 -0.01 -0.04 0.02 23 6 -0.01 0.02 0.03 0.03 -0.08 -0.09 -0.00 -0.00 0.00 24 6 0.00 0.01 -0.00 0.01 -0.04 -0.04 -0.00 0.01 0.00 25 6 0.01 -0.00 -0.03 -0.04 0.07 0.15 0.00 -0.01 -0.01 26 6 0.02 -0.07 -0.05 0.00 -0.02 -0.01 0.00 -0.00 -0.01 27 6 -0.01 0.02 0.05 0.00 0.02 -0.03 -0.00 0.00 0.01 28 6 -0.06 0.08 0.20 -0.02 0.03 0.09 -0.00 0.00 0.01 29 6 -0.01 0.02 0.05 0.01 -0.05 -0.01 -0.00 0.01 0.00 30 6 0.02 0.01 -0.07 -0.00 0.03 0.01 0.00 -0.00 -0.01 31 6 0.01 -0.01 -0.03 0.00 -0.00 -0.01 0.00 -0.00 -0.00 32 1 -0.06 0.51 0.24 0.02 -0.19 -0.08 0.01 -0.15 -0.04 33 1 0.08 -0.26 -0.46 -0.02 0.08 0.16 -0.00 0.01 0.10 34 1 0.00 0.00 0.00 0.04 -0.00 0.05 -0.09 0.06 -0.13 35 1 -0.01 -0.02 -0.00 -0.00 0.01 0.01 -0.05 -0.34 -0.05 36 1 0.01 -0.01 -0.07 -0.06 -0.06 0.25 0.12 0.03 -0.49 37 1 0.02 -0.06 -0.08 -0.14 0.38 0.53 -0.00 0.00 0.01 38 1 0.08 -0.03 -0.33 0.07 0.03 -0.33 0.00 -0.00 -0.01 39 1 -0.01 -0.02 0.03 0.03 -0.06 -0.09 -0.01 0.01 0.02 40 1 0.01 0.05 -0.07 0.08 0.00 -0.32 -0.01 0.00 0.02 41 1 0.09 -0.24 -0.27 0.06 -0.23 -0.18 0.00 -0.01 -0.01 42 1 0.01 -0.02 -0.10 -0.06 0.01 0.07 -0.40 0.03 0.23 43 1 0.02 0.03 0.01 0.06 -0.01 -0.05 0.27 0.02 -0.15 85 86 87 A A A Frequencies -- 1282.3103 1300.6635 1312.4204 Red. masses -- 3.6499 2.9281 1.8505 Frc consts -- 3.5361 2.9186 1.8779 IR Inten -- 69.7115 168.1796 34.3473 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 2 9 0.02 0.02 0.02 -0.03 -0.03 -0.04 0.02 0.02 0.02 3 9 -0.00 0.00 -0.00 0.02 0.01 0.01 -0.02 -0.02 -0.02 4 8 -0.00 -0.05 -0.00 0.06 0.02 0.01 0.05 -0.04 0.00 5 1 -0.02 0.01 -0.02 -0.09 0.73 0.05 -0.09 0.65 0.05 6 7 -0.00 0.03 0.00 0.00 -0.01 0.00 -0.00 0.02 0.01 7 7 -0.00 -0.03 0.03 0.00 0.02 -0.01 -0.00 -0.02 0.01 8 7 0.02 0.06 -0.06 -0.01 -0.03 0.02 0.01 0.05 -0.06 9 7 0.02 -0.14 -0.07 0.01 -0.08 -0.04 0.00 0.00 -0.00 10 7 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.02 0.02 0.00 0.01 -0.01 -0.00 -0.02 0.02 12 6 0.00 -0.05 -0.02 -0.00 0.03 0.01 0.00 -0.04 -0.01 13 6 -0.02 -0.04 0.02 0.04 0.02 -0.01 0.00 -0.03 0.04 14 6 -0.01 0.18 0.05 -0.08 -0.19 -0.09 -0.12 0.05 -0.04 15 6 0.03 -0.02 0.03 -0.05 -0.01 -0.05 0.04 0.00 0.04 16 6 -0.03 -0.00 -0.03 0.05 0.02 0.05 -0.01 -0.02 -0.01 17 6 -0.04 -0.05 -0.05 0.07 0.09 0.07 -0.03 -0.05 -0.04 18 6 -0.02 -0.01 -0.02 0.03 -0.01 0.03 -0.04 -0.01 -0.04 19 6 -0.00 0.04 -0.00 -0.00 -0.06 -0.00 0.01 0.04 0.01 20 6 0.03 -0.03 0.03 -0.06 0.03 -0.07 0.06 0.03 0.06 21 6 -0.01 -0.16 0.01 -0.03 0.01 0.10 0.00 0.02 0.04 22 6 0.01 0.29 -0.01 -0.01 0.10 0.03 -0.02 -0.07 0.03 23 6 -0.02 -0.00 0.08 -0.00 -0.06 0.00 0.00 -0.03 -0.02 24 6 0.00 0.10 -0.01 0.02 0.10 -0.06 0.01 0.02 -0.03 25 6 0.01 0.05 -0.06 -0.01 0.09 0.01 -0.01 0.02 0.01 26 6 -0.00 -0.01 0.02 -0.00 -0.01 0.02 -0.00 -0.00 0.00 27 6 0.00 -0.02 0.00 0.01 -0.02 -0.02 0.00 -0.00 -0.01 28 6 0.01 0.01 -0.03 0.00 0.00 -0.02 0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.01 0.00 -0.03 0.01 0.00 -0.01 0.00 30 6 0.00 -0.03 0.00 -0.00 -0.01 0.02 -0.00 0.00 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 0.00 -0.08 -0.00 -0.00 0.05 0.01 -0.01 0.02 0.05 33 1 0.01 -0.02 0.04 -0.01 0.01 -0.02 0.00 -0.04 0.00 34 1 0.07 -0.01 0.09 -0.04 0.02 -0.04 -0.05 -0.03 -0.04 35 1 -0.01 0.04 0.01 0.04 0.02 0.06 -0.02 0.07 -0.00 36 1 -0.15 -0.23 0.47 -0.03 -0.01 0.29 0.15 0.10 -0.60 37 1 0.07 -0.30 -0.30 0.01 -0.08 -0.02 -0.01 0.03 0.06 38 1 -0.06 -0.06 0.27 -0.05 -0.05 0.22 -0.01 -0.01 0.04 39 1 -0.01 0.02 0.04 -0.01 0.04 0.02 -0.00 0.02 0.01 40 1 -0.00 -0.00 0.02 0.04 -0.00 -0.15 0.02 0.00 -0.07 41 1 0.02 -0.09 -0.04 0.05 -0.20 -0.12 0.02 -0.07 -0.04 42 1 -0.26 0.01 0.15 0.14 0.01 -0.12 -0.07 -0.01 0.01 43 1 0.25 0.04 -0.15 -0.10 -0.06 0.05 0.25 0.06 -0.09 88 89 90 A A A Frequencies -- 1330.5367 1337.1497 1346.6545 Red. masses -- 1.4605 2.5601 2.5266 Frc consts -- 1.5234 2.6969 2.6996 IR Inten -- 38.2819 6.2630 10.4196 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.03 0.02 0.00 -0.01 0.01 0.00 -0.03 0.01 0.01 5 1 0.06 -0.42 -0.02 0.01 -0.07 -0.01 0.04 -0.30 -0.01 6 7 0.00 0.01 -0.00 0.00 0.16 -0.02 -0.00 -0.06 0.01 7 7 0.00 0.00 -0.01 0.03 -0.03 -0.14 -0.01 0.00 0.05 8 7 -0.00 -0.01 -0.00 0.01 -0.01 -0.11 -0.01 0.01 0.03 9 7 -0.00 -0.02 0.01 0.01 -0.01 -0.04 0.03 -0.06 -0.10 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.01 0.01 -0.03 -0.16 0.18 0.01 0.05 -0.06 12 6 -0.00 0.01 0.00 -0.00 -0.03 0.00 0.00 0.02 -0.01 13 6 -0.00 0.01 -0.01 0.04 0.00 0.02 0.01 0.00 -0.03 14 6 0.08 0.01 -0.02 0.02 -0.02 0.00 0.07 0.01 -0.07 15 6 0.01 0.02 0.01 -0.00 -0.00 -0.01 0.01 0.02 0.01 16 6 -0.01 -0.01 -0.02 0.00 -0.00 0.00 -0.02 -0.01 -0.02 17 6 -0.01 -0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.01 -0.00 18 6 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.02 0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 20 6 0.01 -0.00 0.01 -0.00 0.01 -0.00 0.01 -0.00 0.01 21 6 -0.01 0.02 0.03 -0.01 -0.00 0.02 -0.03 0.00 0.10 22 6 -0.01 -0.03 0.05 -0.01 0.02 0.03 -0.04 0.03 0.14 23 6 0.01 -0.03 -0.02 -0.00 0.00 0.00 0.00 -0.03 -0.01 24 6 0.01 0.05 -0.03 0.00 -0.01 -0.01 0.02 0.04 -0.07 25 6 -0.00 0.10 -0.03 -0.01 -0.01 0.02 -0.02 0.06 0.04 26 6 0.00 -0.01 -0.01 -0.00 -0.00 0.02 -0.02 -0.04 0.09 27 6 0.01 -0.03 -0.02 -0.00 0.00 -0.00 0.00 -0.02 -0.01 28 6 0.00 -0.05 0.01 0.00 0.04 -0.02 0.00 0.15 -0.07 29 6 -0.01 -0.01 0.03 0.00 -0.01 -0.01 0.00 -0.05 0.01 30 6 -0.01 0.01 0.03 0.00 -0.01 -0.01 0.01 -0.06 -0.02 31 6 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 32 1 -0.01 0.04 0.04 -0.09 0.39 0.47 0.03 -0.11 -0.15 33 1 0.00 0.01 0.00 -0.03 0.09 0.19 0.02 -0.04 -0.10 34 1 0.01 -0.01 0.01 0.01 -0.00 0.01 -0.00 -0.01 0.00 35 1 -0.02 -0.05 -0.03 0.00 -0.01 -0.01 -0.01 -0.05 -0.04 36 1 0.08 0.05 -0.29 0.01 0.00 -0.02 0.12 0.07 -0.41 37 1 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.02 38 1 -0.10 -0.08 0.44 0.04 0.03 -0.17 0.08 0.03 -0.34 39 1 -0.08 0.26 0.20 0.04 -0.13 -0.10 0.10 -0.36 -0.27 40 1 0.09 0.06 -0.38 -0.03 -0.03 0.13 -0.07 -0.11 0.32 41 1 0.09 -0.33 -0.24 -0.03 0.09 0.08 -0.05 0.13 0.14 42 1 -0.02 0.00 0.04 -0.08 0.03 0.04 -0.10 0.02 0.06 43 1 -0.14 0.01 0.11 -0.39 0.03 0.43 -0.13 -0.01 0.08 91 92 93 A A A Frequencies -- 1366.3109 1376.2434 1383.3220 Red. masses -- 2.1820 3.8503 5.8973 Frc consts -- 2.3999 4.2967 6.6489 IR Inten -- 144.5000 8.7545 6.3857 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.01 0.01 3 9 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 4 8 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.03 0.01 -0.00 5 1 0.02 -0.13 0.01 -0.02 0.10 -0.00 0.03 -0.27 -0.04 6 7 0.01 0.05 -0.05 -0.01 -0.04 0.06 0.00 0.00 -0.01 7 7 0.01 0.03 -0.07 -0.01 -0.04 0.05 -0.00 0.00 0.01 8 7 0.01 -0.06 0.05 -0.00 0.06 -0.07 0.01 0.01 -0.01 9 7 -0.03 -0.01 0.10 -0.05 0.02 0.18 0.01 -0.03 -0.03 10 7 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 11 6 -0.01 -0.05 0.04 0.00 0.04 -0.02 0.00 -0.01 -0.00 12 6 -0.01 -0.01 0.05 0.01 0.00 -0.06 -0.00 -0.01 0.01 13 6 -0.11 0.02 0.06 0.09 -0.02 -0.04 -0.07 -0.01 0.04 14 6 0.02 -0.00 -0.02 -0.04 0.01 0.11 0.05 0.06 -0.04 15 6 -0.01 0.01 -0.00 0.00 -0.06 0.00 0.02 -0.26 0.05 16 6 -0.00 0.00 -0.00 0.02 -0.03 0.03 0.06 -0.10 0.08 17 6 0.01 -0.00 0.01 -0.04 0.08 -0.05 -0.13 0.32 -0.14 18 6 0.00 0.00 0.00 -0.00 -0.06 -0.01 0.02 -0.17 0.01 19 6 -0.00 -0.00 -0.00 0.03 -0.01 0.03 0.07 -0.07 0.08 20 6 -0.00 -0.01 -0.00 0.00 0.09 -0.01 -0.03 0.33 -0.08 21 6 0.01 0.01 -0.02 0.02 0.01 -0.09 -0.02 -0.02 0.05 22 6 0.02 -0.04 -0.06 0.04 -0.08 -0.15 -0.01 0.02 0.02 23 6 0.00 -0.04 -0.02 0.01 -0.05 -0.03 -0.00 -0.01 0.01 24 6 0.01 0.09 -0.02 -0.00 0.08 0.01 0.01 0.03 -0.03 25 6 0.00 0.08 -0.05 0.01 0.13 -0.09 -0.00 -0.08 0.05 26 6 -0.01 -0.03 0.04 -0.01 -0.04 0.05 0.01 0.02 -0.04 27 6 0.00 -0.05 0.01 0.01 -0.09 -0.00 -0.01 0.06 0.02 28 6 -0.00 0.11 -0.04 -0.00 0.17 -0.05 0.00 -0.08 0.03 29 6 -0.01 -0.03 0.03 -0.01 -0.03 0.07 0.01 0.02 -0.06 30 6 0.01 -0.06 -0.02 0.02 -0.09 -0.04 -0.01 0.05 0.03 31 6 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.00 0.01 -0.00 32 1 -0.03 0.13 0.13 0.02 -0.10 -0.08 -0.00 0.02 0.01 33 1 -0.02 0.03 0.11 0.01 -0.01 -0.09 0.01 -0.03 -0.02 34 1 -0.00 0.00 0.01 0.06 -0.04 0.07 0.29 -0.12 0.35 35 1 0.00 0.01 0.01 -0.00 -0.01 0.03 0.05 -0.16 0.00 36 1 -0.00 0.00 0.00 -0.03 -0.02 0.14 0.09 0.01 -0.25 37 1 -0.02 0.02 0.08 -0.04 0.07 0.13 0.01 -0.04 -0.03 38 1 -0.00 -0.03 0.01 -0.02 -0.06 0.12 0.02 0.03 -0.08 39 1 0.02 -0.12 -0.05 0.00 -0.07 0.02 0.02 -0.03 -0.05 40 1 -0.04 -0.05 0.16 -0.03 -0.05 0.15 -0.01 0.01 0.02 41 1 -0.01 0.01 0.03 -0.00 -0.02 0.02 -0.01 0.04 0.02 42 1 0.42 -0.09 -0.12 -0.31 0.06 0.06 0.21 -0.06 -0.06 43 1 0.57 0.05 -0.50 -0.52 -0.01 0.49 0.25 0.09 -0.15 94 95 96 A A A Frequencies -- 1396.6982 1399.3079 1431.7569 Red. masses -- 4.9728 2.8546 4.3176 Frc consts -- 5.7155 3.2932 5.2147 IR Inten -- 242.8076 66.8153 63.2886 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 0.00 -0.00 0.01 0.01 0.01 0.03 0.00 0.03 3 9 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.01 0.02 4 8 -0.02 0.02 0.00 0.01 -0.02 -0.00 0.02 0.00 0.00 5 1 0.03 -0.20 0.01 -0.02 0.11 0.01 -0.01 0.14 -0.01 6 7 -0.02 -0.04 0.09 0.02 0.03 -0.10 -0.00 -0.00 0.01 7 7 -0.01 -0.04 0.06 0.01 0.05 -0.07 -0.00 0.00 0.01 8 7 0.03 0.08 -0.15 -0.04 -0.11 0.18 0.01 0.00 -0.02 9 7 -0.04 -0.10 0.15 -0.02 -0.04 0.07 -0.00 0.01 0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 0.03 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 12 6 0.01 -0.00 -0.06 -0.01 0.02 0.07 -0.00 0.00 0.00 13 6 -0.04 -0.01 0.07 0.10 0.01 -0.13 0.00 0.02 0.02 14 6 0.06 -0.05 -0.01 -0.03 0.04 0.02 -0.06 -0.05 -0.03 15 6 -0.01 0.08 -0.01 0.02 0.03 0.02 0.18 0.11 0.18 16 6 -0.03 0.01 -0.03 -0.01 -0.02 -0.01 -0.12 -0.12 -0.14 17 6 0.04 -0.06 0.04 -0.02 -0.01 -0.02 -0.10 -0.01 -0.10 18 6 0.00 0.04 0.00 -0.00 0.00 -0.01 0.15 0.20 0.17 19 6 -0.02 -0.00 -0.02 0.01 -0.00 0.01 -0.08 -0.14 -0.07 20 6 0.01 -0.06 0.02 0.01 0.01 0.01 -0.09 0.04 -0.09 21 6 -0.02 -0.01 0.05 -0.01 -0.01 0.01 0.00 0.00 0.01 22 6 0.03 -0.00 -0.10 0.01 -0.01 -0.04 0.01 0.00 -0.03 23 6 -0.00 -0.12 0.00 0.00 -0.06 -0.00 -0.00 0.01 0.00 24 6 0.03 0.28 -0.11 0.01 0.13 -0.05 -0.00 -0.02 0.01 25 6 -0.00 -0.14 0.05 -0.00 -0.05 0.02 0.00 0.00 -0.00 26 6 0.03 0.00 -0.11 0.01 -0.00 -0.05 -0.00 0.00 0.01 27 6 -0.04 0.12 0.11 -0.02 0.05 0.05 0.00 -0.01 -0.01 28 6 -0.00 -0.10 0.04 -0.00 -0.04 0.02 -0.00 0.00 -0.00 29 6 0.04 0.02 -0.16 0.02 0.01 -0.07 -0.00 0.00 0.01 30 6 -0.02 0.07 0.07 -0.01 0.03 0.03 0.00 -0.01 -0.01 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 0.01 -0.01 -0.02 0.00 -0.01 -0.00 -0.00 0.01 0.01 33 1 0.03 -0.05 -0.16 -0.03 0.07 0.17 -0.00 -0.01 -0.02 34 1 -0.03 0.02 -0.03 -0.01 -0.02 -0.01 0.22 -0.16 0.29 35 1 -0.02 0.02 0.01 -0.03 -0.04 -0.01 -0.08 -0.62 -0.24 36 1 0.03 0.01 -0.10 0.04 0.01 -0.13 -0.02 -0.01 0.09 37 1 -0.02 -0.07 0.08 -0.01 -0.03 0.05 0.00 0.01 -0.00 38 1 0.01 -0.01 -0.06 0.00 -0.01 -0.02 0.00 0.01 -0.00 39 1 0.07 -0.23 -0.17 0.03 -0.11 -0.07 -0.01 0.03 0.02 40 1 -0.07 -0.06 0.29 -0.03 -0.03 0.14 0.00 0.01 -0.02 41 1 -0.02 0.05 0.06 -0.01 0.02 0.02 -0.00 0.02 0.01 42 1 0.38 -0.06 -0.31 -0.64 0.11 0.47 0.02 0.04 -0.19 43 1 -0.15 0.13 0.29 -0.11 -0.21 -0.16 -0.06 -0.13 -0.06 97 98 99 A A A Frequencies -- 1440.4240 1468.3749 1468.7162 Red. masses -- 4.5436 2.5384 1.5235 Frc consts -- 5.5543 3.2247 1.9363 IR Inten -- 15.5727 22.2495 45.5671 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 5 1 0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.00 6 7 0.04 0.07 -0.21 -0.00 -0.01 0.02 0.01 0.01 -0.03 7 7 -0.04 0.10 0.18 0.00 0.00 -0.00 0.00 -0.01 0.00 8 7 0.00 0.14 -0.01 0.01 -0.03 -0.03 -0.02 0.05 0.05 9 7 -0.00 -0.00 0.01 0.01 0.03 -0.05 0.00 0.01 -0.02 10 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.04 -0.21 -0.21 -0.00 0.01 0.01 0.00 -0.00 -0.01 12 6 -0.05 -0.10 0.29 0.00 0.02 -0.01 -0.00 -0.04 0.01 13 6 0.02 -0.03 -0.00 0.01 0.03 0.07 -0.02 -0.04 -0.09 14 6 0.01 -0.01 0.02 -0.00 0.00 0.00 -0.02 -0.01 0.00 15 6 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.01 0.01 16 6 0.00 0.01 0.00 0.02 -0.00 0.02 -0.02 0.00 -0.02 17 6 0.01 -0.01 0.01 -0.02 -0.00 -0.02 0.01 0.01 0.01 18 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.02 0.02 0.02 19 6 -0.00 0.01 -0.00 0.02 0.00 0.02 -0.03 -0.01 -0.03 20 6 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 21 6 -0.00 -0.00 -0.00 0.01 0.01 -0.03 0.00 0.00 -0.01 22 6 0.00 0.00 -0.01 -0.01 -0.01 0.05 -0.00 -0.00 0.01 23 6 0.00 -0.00 -0.00 0.00 0.02 -0.02 0.00 0.01 -0.00 24 6 -0.00 0.00 0.00 -0.01 -0.08 0.06 -0.00 -0.04 0.02 25 6 0.00 0.00 -0.00 0.00 0.08 -0.04 0.00 0.03 -0.02 26 6 0.00 -0.00 -0.00 0.04 -0.06 -0.14 0.02 -0.02 -0.06 27 6 -0.00 0.00 0.00 -0.04 0.02 0.14 -0.02 0.01 0.06 28 6 -0.00 0.00 0.00 0.00 0.09 -0.03 0.00 0.04 -0.02 29 6 0.00 -0.00 -0.00 0.04 -0.07 -0.12 0.01 -0.03 -0.05 30 6 -0.00 -0.00 0.00 -0.04 0.04 0.14 -0.02 0.02 0.06 31 6 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.01 0.00 32 1 -0.01 0.35 0.03 -0.01 0.02 0.02 0.01 -0.03 -0.02 33 1 0.04 -0.46 -0.22 0.00 0.02 -0.02 -0.01 -0.02 0.05 34 1 -0.01 0.01 -0.01 -0.03 -0.00 -0.04 0.05 0.00 0.06 35 1 0.00 0.02 0.01 -0.01 -0.01 -0.01 0.02 -0.01 0.00 36 1 -0.01 -0.01 0.02 -0.03 0.00 0.07 -0.01 -0.00 0.03 37 1 -0.00 0.00 0.00 -0.00 0.04 0.00 0.00 0.01 -0.00 38 1 -0.00 -0.00 0.01 -0.07 -0.15 0.33 -0.03 -0.06 0.13 39 1 0.00 -0.00 -0.00 0.05 -0.28 -0.08 0.02 -0.12 -0.04 40 1 -0.00 -0.00 0.01 -0.05 -0.15 0.26 -0.02 -0.06 0.10 41 1 0.00 -0.00 0.00 0.05 -0.30 -0.11 0.02 -0.13 -0.05 42 1 -0.01 0.04 -0.46 -0.23 0.14 -0.36 0.36 -0.21 0.47 43 1 -0.25 -0.14 0.13 -0.08 -0.40 -0.25 0.14 0.57 0.35 100 101 102 A A A Frequencies -- 1497.8172 1500.4407 1503.8403 Red. masses -- 4.1922 4.2371 3.6486 Frc consts -- 5.5413 5.6203 4.8616 IR Inten -- 263.2603 422.8258 18.0226 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 2 9 0.03 0.03 0.04 -0.03 -0.03 -0.03 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 0.00 -0.02 0.04 0.00 -0.00 -0.03 0.00 -0.03 -0.00 6 7 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.03 -0.07 7 7 -0.00 0.00 0.01 -0.00 0.01 0.01 0.02 -0.11 -0.11 8 7 -0.00 0.00 -0.01 0.01 -0.03 -0.02 -0.04 0.25 0.21 9 7 0.03 0.01 -0.10 0.03 0.02 -0.12 0.00 -0.01 -0.01 10 7 0.00 -0.01 -0.01 0.01 -0.01 -0.02 0.00 -0.00 -0.00 11 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.02 0.10 0.10 12 6 -0.00 0.00 0.01 -0.00 0.02 0.00 0.02 -0.20 -0.06 13 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 0.01 -0.06 -0.02 14 6 -0.00 -0.04 -0.01 0.00 0.02 0.00 0.02 -0.02 -0.01 15 6 -0.00 0.11 -0.01 0.01 -0.06 0.02 -0.00 0.01 -0.00 16 6 0.10 -0.04 0.12 -0.09 0.01 -0.11 -0.00 -0.00 -0.00 17 6 -0.13 -0.09 -0.15 0.10 0.09 0.12 0.00 0.01 0.00 18 6 -0.04 0.03 -0.05 0.03 -0.04 0.03 -0.00 -0.01 -0.00 19 6 0.15 -0.01 0.16 -0.12 0.01 -0.13 0.00 0.00 0.00 20 6 -0.11 -0.04 -0.11 0.10 0.02 0.10 0.00 -0.00 0.00 21 6 0.00 0.01 -0.01 -0.00 0.00 0.02 0.00 0.01 -0.01 22 6 -0.01 0.01 0.05 -0.01 0.01 0.02 -0.01 -0.01 0.03 23 6 0.02 -0.13 -0.09 0.03 -0.15 -0.11 0.00 -0.02 -0.01 24 6 -0.05 0.11 0.19 -0.07 0.11 0.25 -0.00 0.03 0.01 25 6 0.01 -0.02 -0.02 0.01 -0.02 -0.03 0.00 -0.01 0.00 26 6 0.01 0.03 -0.06 0.02 0.03 -0.08 -0.00 0.00 0.00 27 6 0.01 -0.04 -0.01 0.01 -0.06 -0.00 0.00 -0.00 -0.01 28 6 -0.02 0.00 0.07 -0.02 0.02 0.08 -0.00 -0.01 0.01 29 6 0.00 0.05 -0.02 0.00 0.06 -0.04 -0.00 0.01 -0.00 30 6 0.02 -0.07 -0.05 0.02 -0.09 -0.06 0.00 -0.01 -0.01 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 0.00 0.01 -0.00 -0.00 0.03 0.01 0.02 -0.32 -0.09 33 1 0.00 -0.01 -0.02 0.01 0.01 -0.03 -0.06 -0.00 0.32 34 1 -0.29 -0.03 -0.39 0.25 0.01 0.34 0.01 -0.00 0.01 35 1 -0.15 -0.18 -0.13 0.12 0.17 0.11 0.00 0.01 0.01 36 1 -0.02 0.00 0.11 0.02 0.01 -0.09 -0.02 0.01 0.05 37 1 -0.07 0.10 0.25 -0.08 0.14 0.32 -0.01 0.01 0.03 38 1 -0.04 -0.00 0.16 -0.06 -0.01 0.23 -0.00 0.01 0.00 39 1 -0.06 0.16 0.16 -0.07 0.20 0.21 -0.01 0.03 0.02 40 1 -0.05 0.02 0.20 -0.07 0.02 0.26 -0.01 0.01 0.02 41 1 -0.05 0.19 0.15 -0.06 0.22 0.18 -0.01 0.03 0.02 42 1 0.20 -0.08 0.14 -0.12 0.05 -0.01 0.06 0.03 -0.69 43 1 0.06 0.20 0.12 -0.03 -0.10 -0.06 -0.16 -0.22 -0.03 103 104 105 A A A Frequencies -- 1563.2683 1576.9866 1583.2824 Red. masses -- 5.0475 4.0952 8.9922 Frc consts -- 7.2676 6.0003 13.2811 IR Inten -- 99.9947 13.0658 698.6730 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 4 8 -0.01 0.01 0.01 -0.00 0.01 0.00 0.00 -0.00 0.01 5 1 0.01 -0.05 0.00 0.00 -0.03 0.01 0.00 -0.02 0.02 6 7 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.00 -0.01 7 7 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.00 8 7 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.01 0.00 9 7 -0.01 0.05 0.03 0.01 0.03 -0.04 0.00 0.05 -0.01 10 7 0.01 -0.01 -0.02 -0.01 0.01 0.03 -0.00 0.00 0.01 11 6 -0.00 0.03 0.02 -0.00 0.03 0.02 -0.00 0.01 0.01 12 6 -0.00 -0.01 0.02 -0.00 0.00 0.02 -0.00 -0.00 0.02 13 6 0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 14 6 0.05 -0.00 -0.06 0.02 0.00 -0.02 0.02 -0.05 -0.08 15 6 -0.05 -0.08 -0.04 -0.03 -0.08 -0.03 0.10 0.40 0.09 16 6 0.02 0.06 0.02 0.01 0.05 0.01 -0.05 -0.20 -0.04 17 6 0.01 -0.13 0.02 0.01 -0.10 0.02 -0.03 0.36 -0.05 18 6 0.00 0.09 0.01 0.01 0.07 0.01 -0.06 -0.31 -0.09 19 6 0.02 -0.03 0.02 0.01 -0.03 0.01 0.04 0.11 0.04 20 6 -0.01 0.08 -0.02 -0.00 0.07 -0.01 -0.01 -0.30 0.03 21 6 -0.10 -0.10 0.30 -0.04 -0.04 0.13 -0.08 -0.06 0.22 22 6 0.09 0.08 -0.29 0.04 0.04 -0.13 0.07 0.06 -0.21 23 6 -0.01 0.07 0.04 0.01 -0.06 -0.04 -0.01 0.04 0.03 24 6 0.00 -0.15 -0.01 -0.06 0.05 0.21 -0.02 -0.09 0.07 25 6 -0.03 0.05 0.11 0.06 -0.10 -0.19 0.01 -0.04 -0.03 26 6 0.02 0.05 -0.10 -0.01 -0.05 0.08 0.00 0.00 -0.02 27 6 0.02 -0.11 -0.03 -0.03 0.10 0.07 -0.01 0.00 0.02 28 6 -0.03 0.08 0.09 0.04 -0.02 -0.16 0.01 0.04 -0.05 29 6 0.02 0.02 -0.08 -0.03 -0.06 0.15 -0.01 -0.03 0.06 30 6 0.01 -0.07 -0.02 -0.02 0.12 0.03 -0.01 0.04 0.01 31 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.01 -0.07 -0.02 0.01 -0.06 -0.02 0.00 -0.03 -0.01 33 1 0.00 -0.03 -0.01 0.01 -0.03 -0.03 0.00 -0.02 -0.01 34 1 -0.05 0.07 -0.08 -0.02 0.05 -0.04 0.03 -0.23 0.10 35 1 -0.05 -0.06 -0.07 -0.03 -0.04 -0.05 0.07 0.21 0.23 36 1 0.15 -0.03 -0.45 0.07 -0.01 -0.20 0.07 -0.01 -0.23 37 1 0.02 0.01 -0.05 -0.04 0.09 0.19 -0.00 0.03 0.02 38 1 -0.08 -0.02 0.37 0.09 0.01 -0.37 0.01 -0.00 -0.02 39 1 -0.07 0.19 0.22 0.08 -0.27 -0.24 0.01 -0.07 -0.03 40 1 -0.06 -0.03 0.27 0.10 0.02 -0.41 0.03 -0.01 -0.12 41 1 -0.06 0.16 0.18 0.09 -0.25 -0.28 0.03 -0.08 -0.09 42 1 -0.05 0.01 -0.04 -0.02 0.01 -0.01 0.08 -0.02 0.01 43 1 -0.05 -0.04 0.01 -0.03 -0.02 0.01 -0.04 0.05 0.06 106 107 108 A A A Frequencies -- 1591.1933 1635.9282 1666.1081 Red. masses -- 4.7313 7.2345 8.5221 Frc consts -- 7.0579 11.4074 13.9381 IR Inten -- 80.9588 0.8270 228.0516 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.02 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.02 6 7 0.04 -0.07 -0.20 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.02 -0.12 -0.10 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.03 -0.03 -0.15 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.01 0.00 -0.00 0.03 0.01 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 11 6 -0.04 0.24 0.20 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.06 0.10 0.32 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 -0.01 -0.00 0.04 0.00 -0.00 -0.00 0.01 -0.00 0.00 14 6 -0.01 0.00 0.02 0.00 -0.00 -0.01 0.02 0.01 -0.02 15 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.13 -0.01 -0.14 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.27 -0.05 0.31 17 6 -0.00 0.01 -0.00 0.00 0.01 0.00 -0.21 0.13 -0.24 18 6 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.17 0.09 0.18 19 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.29 0.02 -0.31 20 6 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.18 -0.16 0.20 21 6 0.01 0.01 -0.04 -0.02 -0.01 0.05 -0.01 -0.00 0.03 22 6 -0.01 -0.01 0.03 0.02 0.01 -0.06 0.01 0.00 -0.02 23 6 -0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 24 6 0.01 0.00 -0.02 -0.01 -0.09 0.05 -0.00 0.01 0.01 25 6 -0.00 0.01 0.01 0.01 0.37 -0.16 0.00 -0.00 -0.01 26 6 -0.00 0.00 0.00 -0.02 -0.19 0.17 -0.00 0.00 0.01 27 6 0.00 -0.00 -0.00 -0.04 0.27 0.04 0.00 -0.00 -0.01 28 6 -0.00 -0.00 0.01 0.01 -0.34 0.10 -0.00 0.00 0.00 29 6 0.00 0.01 -0.01 0.02 0.16 -0.15 0.00 -0.00 -0.01 30 6 0.00 -0.01 -0.00 0.03 -0.25 -0.02 -0.00 0.00 0.01 31 6 0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.00 -0.00 32 1 0.05 -0.55 -0.17 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.08 -0.37 -0.42 -0.00 0.00 0.00 0.00 0.00 0.01 34 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.30 -0.04 -0.37 35 1 0.01 0.00 0.01 -0.00 0.00 0.00 0.04 -0.27 0.04 36 1 -0.02 -0.00 0.05 0.02 -0.00 -0.06 0.01 0.01 -0.10 37 1 0.00 -0.01 -0.02 -0.01 0.06 0.04 -0.00 0.01 0.01 38 1 -0.00 -0.00 0.01 0.09 -0.14 -0.32 0.00 0.00 -0.01 39 1 -0.00 0.01 0.01 0.10 -0.16 -0.33 -0.00 0.01 0.00 40 1 -0.01 0.00 0.02 -0.07 0.12 0.24 -0.00 -0.00 0.01 41 1 -0.01 0.01 0.02 -0.07 0.07 0.26 0.00 -0.01 -0.00 42 1 0.01 -0.01 0.06 -0.00 0.00 -0.00 -0.06 0.02 -0.01 43 1 -0.03 0.06 0.11 -0.00 -0.00 0.00 0.00 -0.03 -0.01 109 110 111 A A A Frequencies -- 1689.5523 2377.4585 3118.5795 Red. masses -- 6.1699 12.6776 1.0658 Frc consts -- 10.3769 42.2195 6.1073 IR Inten -- 28.4198 112.7182 6.3465 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 7 0.01 -0.01 -0.02 0.15 -0.20 -0.53 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.01 -0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 19 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 6 -0.01 0.01 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.05 -0.06 -0.20 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.08 0.02 0.31 -0.00 0.00 0.01 -0.00 -0.00 0.00 27 6 0.07 -0.17 -0.24 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.05 0.06 0.17 0.03 -0.04 -0.11 -0.00 0.00 0.00 29 6 0.08 -0.03 -0.30 0.00 -0.00 -0.01 -0.00 0.00 0.00 30 6 -0.08 0.17 0.24 -0.00 0.00 0.01 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.01 -0.21 0.28 0.73 0.00 -0.00 -0.00 32 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 37 1 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 0.07 0.13 -0.35 -0.00 0.00 0.00 -0.00 0.00 -0.00 39 1 -0.06 0.32 0.13 0.00 0.01 -0.00 0.00 0.00 -0.00 40 1 -0.07 -0.15 0.32 0.00 -0.01 0.00 0.00 -0.00 -0.00 41 1 0.06 -0.33 -0.13 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.09 0.38 0.05 43 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.49 -0.53 0.56 112 113 114 A A A Frequencies -- 3188.0587 3216.4311 3230.3543 Red. masses -- 1.0892 1.1020 1.0888 Frc consts -- 6.5222 6.7169 6.6940 IR Inten -- 79.3308 1.1953 5.9939 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.00 -0.00 -0.09 0.01 0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.06 0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.08 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.03 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 35 1 0.67 -0.47 0.57 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 -0.00 -0.03 -0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.03 38 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.11 0.87 0.11 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.29 0.35 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.05 0.01 41 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.02 42 1 -0.00 -0.00 -0.00 0.22 0.88 0.12 -0.00 -0.00 -0.00 43 1 0.00 -0.00 0.00 -0.21 0.22 -0.23 0.00 -0.00 -0.00 115 116 117 A A A Frequencies -- 3240.2086 3248.1919 3251.7585 Red. masses -- 1.0900 1.0962 1.0904 Frc consts -- 6.7423 6.8142 6.7931 IR Inten -- 0.9248 4.5316 11.1233 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.07 -0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.05 0.01 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 26 6 -0.00 0.00 0.00 -0.01 0.04 0.01 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 0.01 0.05 -0.06 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 0.01 -0.07 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 6 0.00 0.03 -0.03 0.00 0.00 -0.01 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.03 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.59 -0.07 37 1 0.00 0.00 -0.00 0.01 0.03 -0.02 0.00 0.00 -0.00 38 1 0.01 -0.05 -0.01 0.06 -0.44 -0.06 -0.00 0.00 0.00 39 1 0.00 0.02 -0.02 -0.11 -0.56 0.67 0.00 0.00 -0.00 40 1 -0.11 0.85 0.12 0.01 -0.04 -0.01 -0.00 0.01 0.00 41 1 -0.06 -0.31 0.37 -0.01 -0.05 0.06 0.00 0.01 -0.01 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 118 119 120 A A A Frequencies -- 3251.9996 3255.0622 3293.4068 Red. masses -- 1.0894 1.0957 1.0974 Frc consts -- 6.7881 6.8403 7.0129 IR Inten -- 3.7185 1.7354 3.3048 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.04 -0.08 12 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 13 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.05 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 21 6 -0.00 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 -0.00 0.00 0.00 -0.01 0.04 0.01 -0.00 0.00 0.00 30 6 0.00 0.00 -0.00 0.01 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.16 -0.43 0.87 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.11 0.07 34 1 0.00 0.59 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 0.01 0.80 0.09 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 37 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 0.00 -0.00 -0.00 -0.01 0.04 0.01 0.00 -0.00 -0.00 39 1 -0.00 -0.00 0.00 0.01 0.05 -0.06 0.00 0.00 -0.00 40 1 0.00 -0.01 -0.00 0.06 -0.48 -0.07 0.00 -0.00 -0.00 41 1 -0.00 -0.00 0.01 -0.11 -0.54 0.66 -0.00 -0.00 0.00 42 1 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 3295.9773 3307.9201 3836.3858 Red. masses -- 1.0939 1.1001 1.0662 Frc consts -- 7.0019 7.0924 9.2452 IR Inten -- 16.6040 0.9262 36.2746 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.98 0.20 0.04 6 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 0.00 12 6 -0.00 0.00 0.00 -0.01 -0.08 0.05 0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.02 -0.05 0.11 -0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 0.09 0.84 -0.51 -0.00 0.00 0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.16 0.81 -0.56 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 -0.01 0.06 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5676.05980******************** X -0.21132 -0.66948 0.71214 Y 0.01692 0.72597 0.68751 Z 0.97727 -0.15734 0.14208 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01526 0.00280 0.00266 Rotational constants (GHZ): 0.31796 0.05842 0.05535 Zero-point vibrational energy 803574.3 (Joules/Mol) 192.05886 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.45 23.56 39.63 44.09 59.94 (Kelvin) 64.73 82.61 90.61 124.64 149.64 185.67 199.97 223.05 235.69 251.14 276.26 317.09 345.72 396.46 411.34 422.44 450.38 493.85 512.79 533.97 566.93 576.77 585.89 642.00 645.63 664.29 684.44 694.94 776.26 782.85 802.94 818.97 820.68 833.68 850.14 865.20 922.04 948.00 964.67 967.59 973.37 1001.16 1007.74 1065.76 1082.80 1126.06 1133.07 1139.34 1178.60 1217.27 1222.35 1228.39 1242.50 1259.99 1264.21 1290.58 1306.87 1310.43 1349.32 1364.87 1407.79 1409.53 1446.19 1448.21 1490.25 1495.75 1515.89 1520.64 1585.74 1653.82 1698.34 1704.13 1732.04 1742.09 1744.34 1790.42 1792.34 1799.71 1835.80 1844.96 1871.36 1888.28 1914.35 1923.86 1937.54 1965.82 1980.11 1990.29 2009.54 2013.29 2059.98 2072.45 2112.66 2113.16 2155.02 2158.80 2163.69 2249.19 2268.93 2277.99 2289.37 2353.74 2397.16 2430.89 3420.63 4486.94 4586.91 4627.73 4647.76 4661.94 4673.42 4678.56 4678.90 4683.31 4738.48 4742.18 4759.36 5519.70 Zero-point correction= 0.306065 (Hartree/Particle) Thermal correction to Energy= 0.331117 Thermal correction to Enthalpy= 0.332061 Thermal correction to Gibbs Free Energy= 0.246779 Sum of electronic and zero-point Energies= -1752.780002 Sum of electronic and thermal Energies= -1752.754950 Sum of electronic and thermal Enthalpies= -1752.754006 Sum of electronic and thermal Free Energies= -1752.839288 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.779 95.349 179.491 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.989 Vibrational 206.001 89.388 98.498 Vibration 1 0.593 1.986 7.312 Vibration 2 0.593 1.986 7.031 Vibration 3 0.593 1.984 5.999 Vibration 4 0.594 1.984 5.787 Vibration 5 0.594 1.981 5.178 Vibration 6 0.595 1.979 5.026 Vibration 7 0.596 1.975 4.544 Vibration 8 0.597 1.972 4.362 Vibration 9 0.601 1.959 3.735 Vibration 10 0.605 1.946 3.378 Vibration 11 0.612 1.924 2.960 Vibration 12 0.615 1.914 2.818 Vibration 13 0.620 1.897 2.610 Vibration 14 0.623 1.887 2.505 Vibration 15 0.627 1.874 2.386 Vibration 16 0.634 1.851 2.208 Vibration 17 0.647 1.810 1.956 Vibration 18 0.657 1.779 1.801 Vibration 19 0.677 1.719 1.561 Vibration 20 0.684 1.700 1.498 Vibration 21 0.688 1.686 1.453 Vibration 22 0.701 1.649 1.346 Vibration 23 0.722 1.589 1.197 Vibration 24 0.732 1.562 1.138 Vibration 25 0.743 1.531 1.075 Vibration 26 0.761 1.483 0.985 Vibration 27 0.767 1.468 0.959 Vibration 28 0.772 1.455 0.937 Vibration 29 0.805 1.369 0.807 Vibration 30 0.808 1.364 0.800 Vibration 31 0.819 1.335 0.761 Vibration 32 0.832 1.304 0.722 Vibration 33 0.839 1.288 0.702 Vibration 34 0.895 1.163 0.566 Vibration 35 0.899 1.153 0.557 Vibration 36 0.914 1.122 0.528 Vibration 37 0.925 1.098 0.506 Vibration 38 0.927 1.095 0.503 Vibration 39 0.936 1.076 0.486 Vibration 40 0.948 1.051 0.466 Vibration 41 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.308877-113 -113.510214 -261.366926 Total V=0 0.186174D+28 27.269918 62.791306 Vib (Bot) 0.336011-129 -129.473646 -298.124088 Vib (Bot) 1 0.145748D+02 1.163603 2.679295 Vib (Bot) 2 0.126509D+02 1.102121 2.537728 Vib (Bot) 3 0.751867D+01 0.876141 2.017389 Vib (Bot) 4 0.675577D+01 0.829675 1.910397 Vib (Bot) 5 0.496560D+01 0.695971 1.602534 Vib (Bot) 6 0.459681D+01 0.662457 1.525363 Vib (Bot) 7 0.359767D+01 0.556021 1.280286 Vib (Bot) 8 0.327776D+01 0.515577 1.187160 Vib (Bot) 9 0.237472D+01 0.375613 0.864880 Vib (Bot) 10 0.197166D+01 0.294832 0.678876 Vib (Bot) 11 0.158011D+01 0.198688 0.457497 Vib (Bot) 12 0.146342D+01 0.165370 0.380778 Vib (Bot) 13 0.130604D+01 0.115955 0.266997 Vib (Bot) 14 0.123267D+01 0.090849 0.209187 Vib (Bot) 15 0.115278D+01 0.061748 0.142180 Vib (Bot) 16 0.104157D+01 0.017688 0.040728 Vib (Bot) 17 0.897386D+00 -0.047021 -0.108269 Vib (Bot) 18 0.815916D+00 -0.088355 -0.203444 Vib (Bot) 19 0.699357D+00 -0.155301 -0.357594 Vib (Bot) 20 0.670387D+00 -0.173674 -0.399900 Vib (Bot) 21 0.650033D+00 -0.187065 -0.430733 Vib (Bot) 22 0.603000D+00 -0.219683 -0.505838 Vib (Bot) 23 0.539862D+00 -0.267717 -0.616441 Vib (Bot) 24 0.515502D+00 -0.287770 -0.662615 Vib (Bot) 25 0.490180D+00 -0.309644 -0.712982 Vib (Bot) 26 0.454297D+00 -0.342660 -0.789004 Vib (Bot) 27 0.444332D+00 -0.352292 -0.811183 Vib (Bot) 28 0.435376D+00 -0.361135 -0.831544 Vib (Bot) 29 0.385494D+00 -0.413982 -0.953230 Vib (Bot) 30 0.382548D+00 -0.417314 -0.960900 Vib (Bot) 31 0.367871D+00 -0.434305 -1.000024 Vib (Bot) 32 0.352862D+00 -0.452395 -1.041679 Vib (Bot) 33 0.345368D+00 -0.461718 -1.063146 Vib (Bot) 34 0.293784D+00 -0.531971 -1.224909 Vib (Bot) 35 0.290051D+00 -0.537526 -1.237699 Vib (Bot) 36 0.279022D+00 -0.554362 -1.276465 Vib (Bot) 37 0.270593D+00 -0.567683 -1.307138 Vib (Bot) 38 0.269711D+00 -0.569102 -1.310406 Vib (Bot) 39 0.263133D+00 -0.579825 -1.335096 Vib (Bot) 40 0.255078D+00 -0.593327 -1.366185 Vib (Bot) 41 0.247966D+00 -0.605608 -1.394464 Vib (V=0) 0.202528D+12 11.306485 26.034145 Vib (V=0) 1 0.150834D+02 1.178499 2.713594 Vib (V=0) 2 0.131608D+02 1.119281 2.577241 Vib (V=0) 3 0.803528D+01 0.905001 2.083841 Vib (V=0) 4 0.727425D+01 0.861788 1.984340 Vib (V=0) 5 0.549071D+01 0.739628 1.703057 Vib (V=0) 6 0.512392D+01 0.709603 1.633921 Vib (V=0) 7 0.413225D+01 0.616186 1.418821 Vib (V=0) 8 0.381568D+01 0.581572 1.339118 Vib (V=0) 9 0.292679D+01 0.466391 1.073906 Vib (V=0) 10 0.253407D+01 0.403819 0.929827 Vib (V=0) 11 0.215734D+01 0.333918 0.768874 Vib (V=0) 12 0.204648D+01 0.311008 0.716122 Vib (V=0) 13 0.189847D+01 0.278405 0.641051 Vib (V=0) 14 0.183022D+01 0.262503 0.604437 Vib (V=0) 15 0.175655D+01 0.244660 0.563350 Vib (V=0) 16 0.165536D+01 0.218894 0.504021 Vib (V=0) 17 0.152728D+01 0.183918 0.423488 Vib (V=0) 18 0.145693D+01 0.163439 0.376333 Vib (V=0) 19 0.135971D+01 0.133446 0.307271 Vib (V=0) 20 0.133631D+01 0.125908 0.289914 Vib (V=0) 21 0.132009D+01 0.120603 0.277698 Vib (V=0) 22 0.128333D+01 0.108339 0.249460 Vib (V=0) 23 0.123583D+01 0.091960 0.211746 Vib (V=0) 24 0.121815D+01 0.085701 0.197335 Vib (V=0) 25 0.120020D+01 0.079253 0.182486 Vib (V=0) 26 0.117556D+01 0.070246 0.161747 Vib (V=0) 27 0.116890D+01 0.067778 0.156066 Vib (V=0) 28 0.116299D+01 0.065575 0.150992 Vib (V=0) 29 0.113135D+01 0.053598 0.123414 Vib (V=0) 30 0.112956D+01 0.052909 0.121826 Vib (V=0) 31 0.112075D+01 0.049508 0.113997 Vib (V=0) 32 0.111197D+01 0.046094 0.106136 Vib (V=0) 33 0.110768D+01 0.044416 0.102271 Vib (V=0) 34 0.107992D+01 0.033392 0.076889 Vib (V=0) 35 0.107804D+01 0.032635 0.075144 Vib (V=0) 36 0.107258D+01 0.030432 0.070071 Vib (V=0) 37 0.106853D+01 0.028785 0.066279 Vib (V=0) 38 0.106811D+01 0.028614 0.065886 Vib (V=0) 39 0.106501D+01 0.027355 0.062986 Vib (V=0) 40 0.106131D+01 0.025841 0.059501 Vib (V=0) 41 0.105811D+01 0.024531 0.056485 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.270664D+08 7.432430 17.113803 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000316 -0.000000011 -0.000000010 2 9 -0.000000596 -0.000000193 0.000000278 3 9 -0.000000492 0.000000113 -0.000000052 4 8 -0.000000041 0.000000078 -0.000000084 5 1 -0.000000031 -0.000000016 0.000000020 6 7 -0.000000436 0.000000350 -0.000000345 7 7 -0.000000565 0.000000332 -0.000000307 8 7 -0.000000337 0.000000295 -0.000000299 9 7 0.000000190 -0.000000072 0.000000047 10 7 0.000000862 -0.000000331 0.000000267 11 6 -0.000000609 0.000000360 -0.000000329 12 6 -0.000000316 0.000000314 -0.000000328 13 6 -0.000000224 0.000000249 -0.000000255 14 6 -0.000000177 0.000000091 -0.000000089 15 6 -0.000000355 -0.000000009 0.000000033 16 6 -0.000000398 -0.000000058 0.000000101 17 6 -0.000000572 -0.000000128 0.000000199 18 6 -0.000000728 -0.000000159 0.000000206 19 6 -0.000000687 0.000000029 0.000000125 20 6 -0.000000488 -0.000000001 0.000000036 21 6 -0.000000077 0.000000045 -0.000000034 22 6 0.000000123 0.000000003 -0.000000000 23 6 0.000000483 -0.000000058 0.000000013 24 6 0.000000406 -0.000000070 0.000000035 25 6 0.000000500 -0.000000142 0.000000093 26 6 0.000000715 -0.000000166 0.000000093 27 6 0.000000809 -0.000000243 0.000000147 28 6 0.000000689 -0.000000241 0.000000179 29 6 0.000000478 -0.000000191 0.000000155 30 6 0.000000383 -0.000000167 0.000000121 31 6 0.000000767 -0.000000267 0.000000288 32 1 -0.000000760 0.000000387 -0.000000353 33 1 -0.000000139 0.000000300 -0.000000324 34 1 -0.000000291 -0.000000058 0.000000095 35 1 -0.000000833 -0.000000187 0.000000302 36 1 -0.000000167 0.000000050 -0.000000037 37 1 0.000000646 -0.000000079 0.000000024 38 1 0.000000801 -0.000000142 0.000000086 39 1 0.000000965 -0.000000240 0.000000170 40 1 0.000000383 -0.000000214 0.000000209 41 1 0.000000219 -0.000000135 0.000000130 42 1 -0.000000320 0.000000280 -0.000000275 43 1 -0.000000095 0.000000304 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000965 RMS 0.000000340 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000051 RMS 0.000000009 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00075 0.00292 0.00335 0.00492 0.00603 Eigenvalues --- 0.00793 0.01109 0.01283 0.01477 0.01567 Eigenvalues --- 0.01583 0.01619 0.01756 0.01843 0.01859 Eigenvalues --- 0.01955 0.01985 0.02292 0.02346 0.02347 Eigenvalues --- 0.02441 0.02555 0.02633 0.02671 0.02729 Eigenvalues --- 0.02741 0.02868 0.03064 0.03277 0.03503 Eigenvalues --- 0.03787 0.04239 0.04290 0.04686 0.05123 Eigenvalues --- 0.05525 0.05896 0.06413 0.06447 0.07016 Eigenvalues --- 0.07376 0.07828 0.08288 0.09747 0.10586 Eigenvalues --- 0.10768 0.11040 0.11301 0.11311 0.11653 Eigenvalues --- 0.11789 0.11915 0.11942 0.12480 0.12737 Eigenvalues --- 0.14152 0.14800 0.15544 0.15570 0.16185 Eigenvalues --- 0.17742 0.17756 0.18169 0.18323 0.19068 Eigenvalues --- 0.19427 0.19657 0.20005 0.20499 0.21268 Eigenvalues --- 0.22741 0.23527 0.23610 0.24599 0.25971 Eigenvalues --- 0.27106 0.27512 0.28168 0.28529 0.29830 Eigenvalues --- 0.31172 0.31893 0.33711 0.34671 0.34873 Eigenvalues --- 0.35513 0.35753 0.36218 0.36358 0.36910 Eigenvalues --- 0.36960 0.36997 0.37196 0.37548 0.37568 Eigenvalues --- 0.37968 0.38075 0.38115 0.38396 0.38636 Eigenvalues --- 0.40089 0.40789 0.41344 0.42476 0.43582 Eigenvalues --- 0.43709 0.43729 0.44549 0.45325 0.47702 Eigenvalues --- 0.47809 0.48049 0.48615 0.49863 0.51078 Eigenvalues --- 0.52113 0.53039 0.53184 0.53993 0.54845 Eigenvalues --- 0.56467 0.63343 1.27246 Angle between quadratic step and forces= 77.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35076 -0.00000 0.00000 0.00000 0.00000 3.35076 R2 3.20138 -0.00000 0.00000 -0.00000 -0.00000 3.20138 R3 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R4 2.57242 0.00000 0.00000 0.00000 0.00000 2.57242 R5 1.82558 0.00000 0.00000 0.00000 0.00000 1.82558 R6 2.66225 0.00000 0.00000 0.00000 0.00000 2.66225 R7 2.56728 0.00000 0.00000 0.00000 0.00000 2.56728 R8 2.49008 -0.00000 0.00000 -0.00000 -0.00000 2.49008 R9 2.55144 0.00000 0.00000 0.00000 0.00000 2.55144 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.54711 0.00000 0.00000 0.00000 0.00000 2.54711 R12 2.71905 -0.00000 0.00000 -0.00000 -0.00000 2.71905 R13 2.52795 -0.00000 0.00000 0.00000 0.00000 2.52795 R14 2.53803 -0.00000 0.00000 -0.00000 -0.00000 2.53803 R15 2.19537 -0.00000 0.00000 -0.00000 -0.00000 2.19537 R16 2.04358 0.00000 0.00000 0.00000 0.00000 2.04358 R17 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R18 2.92134 -0.00000 0.00000 0.00000 0.00000 2.92134 R19 2.05668 0.00000 0.00000 0.00000 0.00000 2.05668 R20 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 R21 2.96424 -0.00000 0.00000 -0.00000 -0.00000 2.96424 R22 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R23 2.64200 0.00000 0.00000 -0.00000 -0.00000 2.64200 R24 2.63671 0.00000 0.00000 0.00000 0.00000 2.63671 R25 2.62124 0.00000 0.00000 0.00000 0.00000 2.62124 R26 2.04753 0.00000 0.00000 0.00000 0.00000 2.04753 R27 2.64291 0.00000 0.00000 -0.00000 -0.00000 2.64291 R28 2.59548 0.00000 0.00000 0.00000 0.00000 2.59548 R29 2.05746 0.00000 0.00000 0.00000 0.00000 2.05746 R30 2.57703 0.00000 0.00000 0.00000 0.00000 2.57703 R31 2.61924 -0.00000 0.00000 -0.00000 -0.00000 2.61924 R32 2.05032 0.00000 0.00000 -0.00000 -0.00000 2.05032 R33 2.63812 -0.00000 0.00000 -0.00000 -0.00000 2.63812 R34 2.04337 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R35 2.78020 -0.00000 0.00000 -0.00000 -0.00000 2.78020 R36 2.64706 -0.00000 0.00000 -0.00000 -0.00000 2.64706 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.61782 0.00000 0.00000 0.00000 0.00000 2.61782 R39 2.05039 -0.00000 0.00000 0.00000 0.00000 2.05039 R40 2.64715 0.00000 0.00000 0.00000 0.00000 2.64715 R41 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R42 2.64753 0.00000 0.00000 0.00000 0.00000 2.64753 R43 2.70212 0.00000 0.00000 0.00000 0.00000 2.70212 R44 2.61723 0.00000 0.00000 0.00000 0.00000 2.61723 R45 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R46 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 A1 1.55421 -0.00000 0.00000 -0.00000 -0.00000 1.55421 A2 1.89750 -0.00000 0.00000 -0.00000 -0.00000 1.89750 A3 1.78653 -0.00000 0.00000 -0.00000 -0.00000 1.78653 A4 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A5 1.91558 0.00000 0.00000 0.00000 0.00000 1.91558 A6 2.10857 -0.00000 0.00000 -0.00000 -0.00000 2.10857 A7 2.25807 -0.00000 0.00000 0.00000 0.00000 2.25807 A8 1.95948 -0.00000 0.00000 -0.00000 -0.00000 1.95948 A9 2.01256 0.00000 0.00000 0.00000 0.00000 2.01256 A10 2.15028 -0.00000 0.00000 -0.00000 -0.00000 2.15028 A11 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A12 1.92592 -0.00000 0.00000 -0.00000 -0.00000 1.92592 A13 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A14 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A15 1.96064 -0.00000 0.00000 -0.00000 -0.00000 1.96064 A16 1.87629 0.00000 0.00000 -0.00000 -0.00000 1.87629 A17 1.91160 0.00000 0.00000 0.00000 0.00000 1.91161 A18 1.91933 0.00000 0.00000 -0.00000 -0.00000 1.91933 A19 1.88158 0.00000 0.00000 0.00000 0.00000 1.88158 A20 1.91439 -0.00000 0.00000 0.00000 0.00000 1.91439 A21 1.83800 -0.00000 0.00000 -0.00000 -0.00000 1.83800 A22 1.94668 0.00000 0.00000 0.00000 0.00000 1.94668 A23 1.95681 0.00000 0.00000 -0.00000 -0.00000 1.95681 A24 1.92891 -0.00000 0.00000 -0.00000 -0.00000 1.92891 A25 1.95357 0.00000 0.00000 -0.00000 -0.00000 1.95357 A26 1.84219 -0.00000 0.00000 0.00000 0.00000 1.84219 A27 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A28 2.11843 -0.00000 0.00000 -0.00000 -0.00000 2.11843 A29 2.07059 0.00000 0.00000 -0.00000 -0.00000 2.07059 A30 2.08248 0.00000 0.00000 -0.00000 -0.00000 2.08248 A31 2.13261 -0.00000 0.00000 -0.00000 -0.00000 2.13261 A32 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 A33 2.06880 -0.00000 0.00000 -0.00000 -0.00000 2.06880 A34 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A35 2.12160 0.00000 0.00000 0.00000 0.00000 2.12160 A36 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 A37 2.07661 -0.00000 0.00000 0.00000 0.00000 2.07661 A38 2.15408 -0.00000 0.00000 -0.00000 -0.00000 2.15408 A39 2.13241 -0.00000 0.00000 -0.00000 -0.00000 2.13241 A40 2.06735 -0.00000 0.00000 -0.00000 -0.00000 2.06735 A41 2.11107 -0.00000 0.00000 -0.00000 -0.00000 2.11107 A42 2.10378 0.00000 0.00000 0.00000 0.00000 2.10378 A43 2.23121 -0.00000 0.00000 -0.00000 -0.00000 2.23121 A44 2.04401 0.00000 0.00000 0.00000 0.00000 2.04401 A45 2.00785 0.00000 0.00000 0.00000 0.00000 2.00785 A46 1.96540 0.00000 0.00000 0.00000 0.00000 1.96540 A47 2.18979 -0.00000 0.00000 -0.00000 -0.00000 2.18979 A48 2.12684 -0.00000 0.00000 -0.00000 -0.00000 2.12684 A49 1.94506 0.00000 0.00000 -0.00000 -0.00000 1.94506 A50 2.10141 -0.00000 0.00000 0.00000 0.00000 2.10141 A51 2.23666 -0.00000 0.00000 -0.00000 -0.00000 2.23666 A52 2.00057 0.00000 0.00000 0.00000 0.00000 2.00057 A53 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A54 2.19042 -0.00000 0.00000 -0.00000 -0.00000 2.19042 A55 2.12452 -0.00000 0.00000 -0.00000 -0.00000 2.12452 A56 2.08055 0.00000 0.00000 0.00000 0.00000 2.08055 A57 2.07811 0.00000 0.00000 0.00000 0.00000 2.07811 A58 2.10668 0.00000 0.00000 -0.00000 -0.00000 2.10668 A59 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A60 2.07094 -0.00000 0.00000 0.00000 0.00000 2.07094 A61 2.09060 -0.00000 0.00000 -0.00000 -0.00000 2.09060 A62 2.10153 0.00000 0.00000 0.00000 0.00000 2.10153 A63 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A64 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A65 2.09307 0.00000 0.00000 -0.00000 -0.00000 2.09307 A66 2.09641 0.00000 0.00000 -0.00000 -0.00000 2.09641 A67 2.09100 -0.00000 0.00000 -0.00000 -0.00000 2.09100 A68 2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A69 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A70 2.10627 0.00000 0.00000 -0.00000 -0.00000 2.10627 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10198 -0.00000 0.00000 0.00000 0.00000 2.10198 A73 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A74 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D1 -0.00416 -0.00000 0.00000 -0.00000 -0.00000 -0.00416 D2 3.08638 -0.00000 0.00000 -0.00000 -0.00000 3.08638 D3 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D4 3.12942 0.00000 0.00000 -0.00000 -0.00000 3.12942 D5 -2.88582 0.00000 0.00000 -0.00000 -0.00000 -2.88582 D6 -0.79290 -0.00000 0.00000 -0.00000 -0.00000 -0.79290 D7 1.26886 0.00000 0.00000 -0.00000 -0.00000 1.26886 D8 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D9 3.13751 0.00000 0.00000 0.00000 0.00000 3.13751 D10 -0.00589 -0.00000 0.00000 -0.00000 -0.00000 -0.00589 D11 3.13453 -0.00000 0.00000 -0.00000 -0.00000 3.13453 D12 -0.00483 -0.00000 0.00000 -0.00000 -0.00000 -0.00483 D13 -3.10350 -0.00000 0.00000 -0.00000 -0.00000 -3.10350 D14 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D15 -3.13355 0.00000 0.00000 0.00000 0.00000 -3.13355 D16 0.00713 0.00000 0.00000 0.00000 0.00000 0.00713 D17 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D18 3.10104 0.00000 0.00000 0.00000 0.00000 3.10104 D19 -0.03945 -0.00000 0.00000 0.00000 0.00000 -0.03945 D20 1.78462 0.00000 0.00000 0.00000 0.00000 1.78462 D21 -0.32919 0.00000 0.00000 0.00000 0.00000 -0.32919 D22 -2.40820 -0.00000 0.00000 0.00000 0.00000 -2.40820 D23 -1.30472 0.00000 0.00000 0.00000 0.00000 -1.30471 D24 2.86466 0.00000 0.00000 0.00000 0.00000 2.86466 D25 0.78565 0.00000 0.00000 0.00000 0.00000 0.78565 D26 0.01000 0.00000 0.00000 0.00000 0.00000 0.01000 D27 -3.08264 0.00000 0.00000 0.00000 0.00000 -3.08264 D28 -0.01228 -0.00000 0.00000 -0.00000 -0.00000 -0.01228 D29 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D30 1.14398 -0.00000 0.00000 -0.00000 -0.00000 1.14398 D31 -0.96065 -0.00000 0.00000 0.00000 0.00000 -0.96065 D32 -3.00860 0.00000 0.00000 -0.00000 -0.00000 -3.00860 D33 -3.05028 -0.00000 0.00000 -0.00000 -0.00000 -3.05028 D34 1.12827 -0.00000 0.00000 -0.00000 -0.00000 1.12827 D35 -0.91967 0.00000 0.00000 -0.00000 -0.00000 -0.91968 D36 -0.96376 0.00000 0.00000 -0.00000 -0.00000 -0.96376 D37 -3.06839 0.00000 0.00000 -0.00000 -0.00000 -3.06839 D38 1.16685 0.00000 0.00000 -0.00000 -0.00000 1.16685 D39 -0.05642 0.00000 0.00000 -0.00000 -0.00000 -0.05642 D40 -3.13172 0.00000 0.00000 -0.00000 -0.00000 -3.13172 D41 1.98202 -0.00000 0.00000 -0.00000 -0.00000 1.98202 D42 -1.09328 -0.00000 0.00000 -0.00000 -0.00000 -1.09328 D43 -2.18576 -0.00000 0.00000 -0.00000 -0.00000 -2.18576 D44 1.02213 -0.00000 0.00000 -0.00000 -0.00000 1.02213 D45 0.09828 0.00000 0.00000 0.00000 0.00000 0.09828 D46 -3.02620 0.00000 0.00000 0.00000 0.00000 -3.02620 D47 -1.96280 0.00000 0.00000 0.00000 0.00000 -1.96280 D48 1.19590 0.00000 0.00000 0.00000 0.00000 1.19591 D49 2.22107 0.00000 0.00000 0.00000 0.00000 2.22108 D50 -0.90340 0.00000 0.00000 0.00000 0.00000 -0.90340 D51 -3.10213 0.00000 0.00000 0.00000 0.00000 -3.10213 D52 -0.03734 0.00000 0.00000 0.00000 0.00000 -0.03734 D53 -0.02502 -0.00000 0.00000 -0.00000 -0.00000 -0.02502 D54 3.03977 -0.00000 0.00000 0.00000 0.00000 3.03977 D55 0.06413 -0.00000 0.00000 -0.00000 -0.00000 0.06413 D56 -3.12468 0.00000 0.00000 -0.00000 -0.00000 -3.12468 D57 -3.01197 -0.00000 0.00000 -0.00000 -0.00000 -3.01197 D58 0.08241 0.00000 0.00000 -0.00000 -0.00000 0.08241 D59 -3.14018 -0.00000 0.00000 0.00000 0.00000 -3.14018 D60 -0.06776 -0.00000 0.00000 0.00000 0.00000 -0.06776 D61 0.07526 -0.00000 0.00000 -0.00000 -0.00000 0.07526 D62 -3.13550 -0.00000 0.00000 0.00000 0.00000 -3.13550 D63 -3.10994 0.00000 0.00000 -0.00000 -0.00000 -3.10994 D64 0.10789 -0.00000 0.00000 -0.00000 -0.00000 0.10789 D65 0.10167 0.00000 0.00000 -0.00000 -0.00000 0.10167 D66 -2.96368 -0.00000 0.00000 -0.00000 -0.00000 -2.96368 D67 -0.04347 0.00000 0.00000 0.00000 0.00000 -0.04347 D68 3.01821 0.00000 0.00000 0.00000 0.00000 3.01821 D69 3.04514 0.00000 0.00000 0.00000 0.00000 3.04514 D70 -0.04804 -0.00000 0.00000 -0.00000 -0.00000 -0.04804 D71 0.08354 0.00000 0.00000 -0.00000 -0.00000 0.08354 D72 -3.11354 0.00000 0.00000 -0.00000 -0.00000 -3.11354 D73 -3.07486 0.00000 0.00000 0.00000 0.00000 -3.07486 D74 0.01124 0.00000 0.00000 -0.00000 -0.00000 0.01124 D75 0.00900 -0.00000 0.00000 0.00000 0.00000 0.00900 D76 3.13835 0.00000 0.00000 -0.00000 -0.00000 3.13835 D77 -3.12208 0.00000 0.00000 0.00000 0.00000 -3.12208 D78 0.00727 0.00000 0.00000 0.00000 0.00000 0.00727 D79 -3.05999 0.00000 0.00000 0.00002 0.00002 -3.05997 D80 0.08097 0.00000 0.00000 0.00002 0.00002 0.08099 D81 0.09444 0.00000 0.00000 0.00002 0.00002 0.09446 D82 -3.04779 0.00000 0.00000 0.00002 0.00002 -3.04777 D83 -3.13859 -0.00000 0.00000 0.00000 0.00000 -3.13859 D84 0.01062 0.00000 0.00000 0.00000 0.00000 0.01062 D85 0.00363 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13034 0.00000 0.00000 0.00000 0.00000 -3.13034 D87 3.13889 -0.00000 0.00000 -0.00000 -0.00000 3.13889 D88 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D89 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D90 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D91 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D92 -3.14026 0.00000 0.00000 0.00000 0.00000 -3.14026 D93 3.13277 -0.00000 0.00000 -0.00000 -0.00000 3.13277 D94 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00614 D95 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D96 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D97 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13763 D98 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D99 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D100 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D101 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D102 -0.00051 -0.00000 0.00000 -0.00000 -0.00000 -0.00051 D103 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D104 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D105 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D106 0.00062 -0.00000 0.00000 0.00000 0.00000 0.00062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.109750D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7731 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6941 -DE/DX = 0.0 ! ! R3 R(2,17) 1.341 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3613 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9661 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4088 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3585 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3177 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3502 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3196 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3479 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4389 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3377 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3431 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1617 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0804 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5459 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0883 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0934 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5686 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4744 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3981 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3953 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3871 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0835 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3986 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3735 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0888 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3637 -DE/DX = 0.0 ! ! R31 R(21,22) 1.386 -DE/DX = 0.0 ! ! R32 R(21,36) 1.085 -DE/DX = 0.0 ! ! R33 R(23,24) 1.396 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0813 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4712 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4008 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4012 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3853 -DE/DX = 0.0 ! ! R39 R(26,38) 1.085 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4008 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0846 -DE/DX = 0.0 ! ! R42 R(28,29) 1.401 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4299 -DE/DX = 0.0 ! ! R44 R(29,30) 1.385 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0847 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0843 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0495 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.7186 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.3604 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2248 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7549 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.812 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3779 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.2697 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.3114 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2019 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.4854 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3471 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9592 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.6937 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.3362 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5033 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.5269 -DE/DX = 0.0 ! ! A18 A(14,13,42) 109.9692 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.8068 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6864 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.3097 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.5367 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.117 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.5187 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.9314 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.5495 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8808 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.3771 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.6358 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.3175 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.1896 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.3512 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.5338 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7895 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.5585 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.4443 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.9808 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.4199 -DE/DX = 0.0 ! ! A39 A(18,19,20) 122.1782 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.4507 -DE/DX = 0.0 ! ! A41 A(3,20,19) 120.9553 -DE/DX = 0.0 ! ! A42 A(15,20,19) 120.5376 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.839 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.1133 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.0412 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6089 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.466 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.859 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.444 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.4021 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.1512 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.6239 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.8708 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.5016 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.7262 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.207 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.0668 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.7036 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.6388 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.6562 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7825 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.409 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.8083 -DE/DX = 0.0 ! ! A64 A(27,28,29) 119.9605 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.9241 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.1153 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.8057 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.792 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4023 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6804 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.8847 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.4348 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9246 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9882 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.2382 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.8368 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.148 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.3027 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.3452 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -45.4297 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 72.7001 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1688 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7661 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.3378 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.5956 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2765 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -177.8176 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0656 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5392 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.4086 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.5281 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 177.6764 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -2.2603 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.2511 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -18.861 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -137.9799 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -74.7547 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 164.1332 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 45.0143 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.573 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.6222 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.7034 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) 179.9553 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.5453 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.0412 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -172.3798 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.7684 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.6451 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -52.6935 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.2194 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -175.806 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.8554 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -3.2327 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.4344 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 113.5612 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.6404 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.2348 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.5635 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.6308 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.3885 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -112.4603 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 68.5203 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 127.2583 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.7611 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -177.7391 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -2.1396 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.4338 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.1657 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.6745 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.0309 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.5731 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.7215 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) -179.9193 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.8825 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.312 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.6512 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.1865 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 6.1815 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.8255 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -169.8065 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.4906 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 172.9309 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.4739 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.7524 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.7867 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.3928 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.1768 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.6438 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.5156 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.8139 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.8819 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.4164 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -175.3236 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 4.6401 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 5.412 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -174.6243 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.828 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.6086 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.2083 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.3551 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8454 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.1054 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.19 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.8593 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0775 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9235 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.4944 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.3516 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0742 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9975 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7727 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1505 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0923 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9521 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9846 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.029 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0412 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9912 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9142 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0358 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.294216D+01 0.747821D+01 0.249446D+02 x -0.347251D-01 -0.882623D-01 -0.294411D+00 y -0.261189D+01 -0.663875D+01 -0.221445D+02 z 0.135393D+01 0.344135D+01 0.114791D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.475379D+03 0.704439D+02 0.783794D+02 aniso 0.650686D+03 0.964217D+02 0.107284D+03 xx 0.195583D+03 0.289824D+02 0.322473D+02 yx -0.449261D+02 -0.665737D+01 -0.740732D+01 yy 0.380452D+03 0.563771D+02 0.627280D+02 zx -0.566097D+01 -0.838869D+00 -0.933368D+00 zy -0.158817D+03 -0.235342D+02 -0.261854D+02 zz 0.850103D+03 0.125972D+03 0.140163D+03 ---------------------------------------------------------------------- Dipole orientation: 16 4.23937078 17.57701221 -2.29638461 9 -0.69001696 8.93605818 -11.14199553 9 5.59985129 16.87511346 -12.92741497 8 5.21472792 13.58475837 -5.61093537 1 3.42241833 13.39260122 -5.32209365 7 9.63388762 7.91042957 -8.96735943 7 9.21334379 11.24715615 -11.60788513 7 8.95244380 11.98348712 -9.17897320 7 3.67130622 21.36696648 -5.36957463 7 0.00377089 34.71282401 -1.53291477 6 9.61898103 8.79767810 -11.37639972 6 9.19891549 9.97049524 -7.63790900 6 8.38578833 14.57002371 -8.56093296 6 5.57481155 14.95499736 -7.86490363 6 3.82075001 13.95796522 -10.03651980 6 2.26711016 11.86278386 -9.61632488 6 0.79139896 10.94504992 -11.57870139 6 0.70411375 12.15522401 -13.92663896 6 2.31149078 14.15851569 -14.30035780 6 3.87718156 15.02620420 -12.44648747 6 4.93621254 17.65062697 -7.56720400 6 4.26714891 18.91024448 -5.37036213 6 3.42434441 20.44055815 -1.11967295 6 3.21566469 22.24542379 -3.03241896 6 2.53209546 24.91518295 -2.66547871 6 2.21964099 25.95281213 -0.25039804 6 1.56893364 28.47077530 0.04862601 6 1.22138075 30.00113034 -2.08318293 6 1.53523268 28.98313677 -4.50694331 6 2.18525391 26.46325454 -4.78543491 6 0.54976084 32.60096934 -1.78116032 1 9.92730964 7.60789510 -13.00905360 1 9.04531050 10.11113280 -5.60696868 1 2.26969328 10.84131702 -7.84179051 1 -0.70765168 11.56336564 -15.30131942 1 4.95732035 18.80832318 -9.25926983 1 3.11829116 20.68543951 0.88575239 1 2.49565088 24.80295459 1.42464134 1 1.33160833 29.26541387 1.92286944 1 1.26627184 30.17318932 -6.15406127 1 2.43278367 25.65538034 -6.65208599 1 8.86732447 15.71710875 -10.19868814 1 9.52438453 15.15820971 -6.94006894 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.294216D+01 0.747821D+01 0.249446D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.294216D+01 0.747821D+01 0.249446D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.475379D+03 0.704439D+02 0.783794D+02 aniso 0.650686D+03 0.964217D+02 0.107284D+03 xx 0.196222D+03 0.290771D+02 0.323526D+02 yx -0.193072D+02 -0.286104D+01 -0.318333D+01 yy 0.621151D+03 0.920451D+02 0.102414D+03 zx 0.441924D+02 0.654863D+01 0.728634D+01 zy 0.283408D+03 0.419967D+02 0.467276D+02 zz 0.608765D+03 0.902096D+02 0.100372D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RPBE1PBE\6-31G(d,p)\C21H13F2N5 O1S1\JACOL\29-Mar-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Gen Chk RPBE1PBE/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.190763994,5.3439 008777,7.7245007854\F,-0.3294489683,7.413394152,1.4803421186\F,2.97969 36464,10.1619630094,4.8144109807\O,2.7427123425,5.9249000629,5.0479783 196\H,1.7932790806,5.7492117118,5.016851901\N,5.1235173156,6.102792269 2,1.5925715351\N,4.9048180606,8.1575643834,2.5144377342\N,4.7488027673 ,7.1968611366,3.450202896\N,1.8949888741,7.7128801066,8.7529987488\N,- 0.1202410213,9.1750777522,15.9339361748\C,5.1273068627,7.4506612322,1. 4226394247\C,4.8772362264,5.9816698994,2.8813673142\C,4.4352886302,7.5 386732753,4.8122573908\C,2.9421167132,7.3161377096,5.1450478715\C,2.03 1344953,8.1001223496,4.1368834148\C,1.2146039362,7.3983036347,3.245241 9952\C,0.4495068285,8.1022504166,2.3270220338\C,0.4133910841,9.5003443 521,2.3232197714\C,1.2586245224,10.1577442575,3.1833471541\C,2.0721999 552,9.4922397469,4.0521957603\C,2.5921218252,7.8352826142,6.4798933033 \C,2.2195986647,7.1126062442,7.6024226213\C,1.7412890508,5.4916773234, 9.3511828482\C,1.6359640257,6.8306386614,9.7319706246\C,1.2618399714,7 .3111255924,11.0712432757\C,1.0774881325,6.4305025829,12.1448605489\C, 0.7217527511,6.9057972524,13.3964896767\C,0.5453567749,8.2813338605,13 .5941060937\C,0.7304277008,9.1708116992,12.5276081951\C,1.0856790827,8 .6854065877,11.2800732818\C,0.1782263797,8.7752417002,14.8847980083\H, 5.3051665797,7.9266756614,0.4680537828\H,4.7827411249,5.0624237756,3.4 410474702\H,1.2087662734,6.3158648628,3.1975308311\H,-0.3227785584,10. 0073367887,1.7016021511\H,2.6094626363,8.9120710437,6.6118321538\H,1.5 658930328,4.6103869189,9.9526685921\H,1.2174368089,5.3624937994,12.014 3135454\H,0.5814543179,6.2197756221,14.2247214643\H,0.5938818485,10.23 54671975,12.6838812036\H,1.2313798033,9.3645989852,10.4475363431\H,4.6 959554659,8.5856150591,4.9553127089\H,5.0253935039,6.9161728318,5.4903 93951\\Version=ES64L-G16RevA.03\HF=-1753.0860669\RMSD=1.001e-09\RMSF=3 .398e-07\ZeroPoint=0.3060653\Thermal=0.3311166\Dipole=-0.0347251,-2.61 18854,1.3539308\DipoleDeriv=0.118815,0.1649199,-0.1665669,0.0722447,-0 .1642202,-0.1641876,0.04388,-0.6170605,0.8046244,-0.6554821,-0.1528112 ,-0.9355359,-0.5216359,-0.1274738,-1.1994852,-0.5942179,-0.0777329,-1. 3168829,-0.5807888,-0.6447349,0.3267922,-0.2673899,-0.6642989,0.207340 2,-0.2629217,-0.6299967,0.3080871,-0.4271634,-0.1080809,0.2513031,-0.0 25926,-0.6493629,-0.3106934,0.1355358,-0.2571082,-0.2630706,0.1417545, 0.0293849,0.0112045,0.0165674,0.2772708,0.0941706,0.0007069,0.1197391, 0.1557379,-0.3733381,0.0331493,0.1146575,-0.0538011,-0.4464858,0.01601 28,0.3082569,-0.1080634,-0.7985304,-0.2463826,-0.0299884,0.064266,0.17 81658,-0.5410528,-0.360482,-0.1131288,0.0330195,-0.0127119,-0.29018,0. 0761591,0.1044682,0.102484,-0.0872968,-0.0962234,0.3579326,-0.2459618, -0.7338707,-0.2342165,0.1266848,-0.0687988,0.0418068,-0.3491843,-0.864 7398,0.0802476,-0.5532593,0.2291615,-0.3776885,0.0133879,0.1149705,0.0 250093,-0.3411025,-0.165037,0.0666633,-0.0628098,-0.7491475,0.0297787, 0.0180292,-0.0566543,0.1450899,0.3999587,-0.1841679,0.0013237,-0.15739 57,0.3418052,0.1379586,-0.0364643,-0.1500233,-0.2866494,0.35743,0.3896 9,-0.286973,0.2146746,0.6258721,0.5622494,-0.2031149,-0.1873572,0.0390 777,0.0611629,0.1261744,-0.3636162,0.1240817,0.8083425,0.2292673,0.276 3138,-0.821112,-0.1643727,0.7176387,0.0057241,0.1003868,0.2394579,-0.5 490323,0.0156672,-0.3108304,1.1395971,0.0486555,-0.1068606,0.2420148,0 .1126734,-0.2841222,0.7962238,-0.2157505,-0.0984959,-0.111063,0.008186 6,0.0781672,-0.1344039,-0.0490107,-0.0446516,-0.5724969,0.5884484,0.39 85744,0.4804621,0.6051367,0.1842186,1.3636322,0.6551275,0.2104948,1.37 01526,0.0262726,-0.1090973,0.1697012,-0.5143284,0.867569,-2.0101395,0. 1039091,-0.2378085,0.3221487,-0.2432035,-0.4435349,0.5305761,0.6303597 ,-2.0786297,3.4413789,0.1545369,-0.4015123,0.5144752,0.5680399,1.26598 54,-1.1863341,0.0186542,1.337511,-1.8238119,0.1089511,1.1882028,-1.488 0998,-0.1519228,0.0557335,0.0173276,0.0017251,0.0668749,-0.4126262,-0. 3123034,-0.1596991,1.027814,-0.0170122,-0.0110878,0.1933503,-0.1870041 ,0.747977,0.0466903,0.1528677,0.0984107,-0.5324949,-0.1228011,-0.29200 1,0.4323032,0.0478282,0.3925314,-1.0557981,-0.1719527,1.0467828,-1.896 6856,0.162511,-0.026719,-0.2258671,-0.04417,-0.8268152,2.5940606,-0.14 53726,0.1519075,0.7696266,0.0412226,-0.0014519,-0.0989713,0.0044767,0. 0991454,0.0929998,-0.0222678,0.021403,0.4326337,-0.1285054,-0.0549838, 0.0829901,-0.0197222,0.1035689,-0.1143628,0.0168655,0.125775,-0.469834 3,-0.0817651,0.0274085,-0.0688019,-0.012941,-0.0121826,0.0748492,-0.03 61962,-0.1503387,0.2083676,0.0284941,0.0107441,0.1217141,0.0242994,0.1 42402,-0.2534518,0.0618423,-0.0812911,-0.3464415,-0.0780512,-0.064676, -0.0310348,-0.0120641,0.0947109,0.0271989,-0.0397095,0.1767237,0.01809 75,-0.1202736,0.052133,0.0496321,0.0312668,-0.1961897,-0.1472038,0.016 3147,-0.1746587,-0.2574699,0.2110171,-0.0317107,-0.1812873,-0.0457291, 0.1123671,0.2780722,-0.1182456,0.1529337,0.7827151,0.1399582,-0.007608 6,0.0062984,-0.0062937,0.0597099,0.0506364,0.0380489,0.040597,0.017107 6,0.1698173,-0.0207188,-0.0121306,-0.0234664,0.083852,0.0541018,-0.001 9238,0.0496245,0.0636609,0.1613283,0.0247677,0.0023248,-0.0189358,0.01 16682,-0.0653534,-0.0284213,0.0228187,0.1278613,0.0759267,0.0319129,-0 .0293824,0.0499008,0.0749784,0.0897256,-0.1401248,0.1064896,-0.163328, 0.1382926,-0.0161625,-0.0063003,0.0454166,0.014692,0.0808734,0.0205507 ,0.0237309,0.0409171,0.1723945,-0.0313546,0.0455516,-0.0125921,0.15520 65,-0.0149249,0.026344,0.0417436,0.1093841,0.1214992,0.0388252,-0.0058 525,0.0267518,-0.0488264,-0.063055,0.0147446,-0.0786117,0.1655462,0.13 48306,-0.0051523,0.0319663,-0.0054976,0.0528317,0.0572381,0.0264563,0. 0590997,-0.012778,0.1335152,0.0191755,0.0243728,0.0211637,-0.0076026,- 0.0486481,0.0162772,-0.0152338,0.0565776,0.1312514,-0.0051811,-0.02300 39,-0.0065488,0.0667682,0.1320945,0.0107696,0.0489769,0.1198873,0.1251 709,0.0141793,-0.0116033,-0.0263052,0.0314742,-0.0159624,0.0393719,0.0 250629,0.0169028,-0.0209559,0.0284932,0.061851,0.0711058,0.0558993,0.0 400791,0.0158008,0.0155653,-0.0708555\Polar=195.5830787,-44.9261493,38 0.4516354,-5.66097,-158.816825,850.1029395\Quadrupole=27.6646158,-38.6 3169,10.9670742,-5.7756544,21.9166413,-30.6679515\PG=C01 [X(C21H13F2N5 O1S1)]\NImag=0\\0.06382229,-0.01116726,0.26322307,-0.07628285,0.039527 36,0.32320001,-0.00018082,-0.00008587,0.00075985,0.16500276,-0.0003807 1,0.00022252,0.00116210,0.10651879,0.15902429,-0.00026103,-0.00004369, 0.00104408,0.15588092,0.11525554,0.19513343,0.00031588,-0.00047153,-0. 00142917,-0.00380112,-0.00204510,-0.00119153,0.18015652,0.00014630,0.0 0006027,-0.00077083,-0.00154817,-0.00074933,-0.00132231,0.10227687,0.1 5203481,0.00059199,0.00028011,-0.00182957,-0.00075180,-0.00030939,-0.0 0152787,0.13134423,0.07680864,0.13609714,-0.00253065,0.00036162,-0.000 20816,-0.00022846,0.00007238,0.00008588,0.00097206,0.00002471,0.000138 61,0.61754030,-0.00014704,-0.00151808,0.00216834,0.00058399,0.00073061 ,0.00073148,0.00055864,0.00059767,0.00064139,0.10883386,0.38293621,0.0 0256020,0.00035150,-0.00481117,0.00005171,0.00079592,0.00038032,-0.000 62611,-0.00048690,-0.00033127,0.02021598,0.03253596,0.07659176,0.00003 801,-0.00028590,-0.00135923,-0.00004825,-0.00026226,-0.00014492,0.0000 0617,-0.00007210,0.00002057,-0.50490333,-0.09852866,-0.01694559,0.5087 2513,0.00057629,0.00113152,-0.00042527,-0.00050393,-0.00023000,-0.0004 6343,0.00039097,0.00030200,0.00022801,-0.04670883,-0.05365963,-0.00488 454,0.09455057,0.07190799,-0.00209220,0.00082133,-0.00332182,0.0000746 8,-0.00049408,-0.00001885,0.00003189,-0.00006987,0.00013098,-0.0148344 1,-0.00746296,-0.00105352,0.01900995,0.00595746,0.00998662,-0.00000002 ,0.00004079,-0.00012590,-0.00001708,0.00003881,0.00001439,-0.00000939, 0.00015347,0.00008207,-0.00044153,0.00009380,0.00031189,-0.00000857,-0 .00002837,0.00004836,0.12330267,-0.00002586,0.00009361,0.00004526,0.00 006245,-0.00005235,-0.00005473,0.00075213,0.00045183,0.00057248,0.0001 4846,0.00063944,-0.00019854,-0.00000096,0.00006107,0.00004417,-0.00869 557,0.51027572,-0.00005714,-0.00028799,0.00023363,0.00048523,0.0006672 4,0.00072987,0.00014755,-0.00039987,-0.00026989,0.00068491,0.00098135, 0.00065720,0.00004713,0.00001685,-0.00026130,-0.09563241,-0.00047005,0 .59930698,0.00000725,0.00002912,-0.00018388,-0.00014016,-0.00006583,-0 .00008733,-0.00010938,-0.00031464,-0.00041475,-0.00009249,0.00011903,0 .00024449,0.00001704,0.00009395,0.00001655,0.03216062,0.01856445,0.005 40531,0.12345483,-0.00007934,-0.00019043,0.00023322,0.00037887,0.00037 334,0.00042322,0.00033492,0.00005437,0.00021078,0.00010515,0.00085681, 0.00050767,-0.00000355,-0.00000150,-0.00005345,0.00064517,-0.07826173, 0.00749278,-0.02418869,0.54784866,0.00000645,0.00017640,-0.00008313,-0 .00010089,-0.00017685,-0.00021087,0.00062293,0.00048404,0.00039691,0.0 0070026,-0.00011967,-0.00079169,0.00011447,0.00001737,0.00001752,0.006 73067,-0.08907202,0.00732974,-0.08878797,0.07468042,0.55556238,-0.0000 4608,0.00015326,-0.00018135,-0.00027772,-0.00045299,-0.00045646,0.0008 5661,0.00028984,0.00047439,0.00223918,0.00115520,-0.00011450,0.0003152 8,0.00034189,-0.00033527,0.01827191,0.00142615,0.02214706,-0.07054231, -0.00719399,0.02060583,0.18004853,0.00005643,-0.00010086,0.00004676,0. 00002005,0.00018003,0.00015509,0.00019478,-0.00042367,0.00007858,0.000 00668,0.00050032,0.00041271,-0.00001877,0.00001454,0.00003317,0.017017 47,-0.01157610,-0.08293514,-0.01809799,-0.20228464,0.11515623,-0.03042 685,0.67768639,-0.00010970,-0.00042539,0.00020562,0.00049618,0.0007270 9,0.00074090,-0.00035253,-0.00006998,-0.00043696,-0.00251906,-0.001506 77,0.00090065,-0.00039609,-0.00020044,0.00057364,0.02168117,0.00832653 ,-0.09004487,0.01937000,0.05195029,-0.16912989,-0.14219959,0.08100384, 0.80081083,0.01073365,0.01035254,0.01218059,-0.00006209,-0.00012762,-0 .00012886,-0.00013804,0.00010871,0.00019225,0.00093032,0.00054521,0.00 036319,-0.00026443,0.00032437,0.00019653,0.00000723,0.00008844,-0.0002 0979,0.00010248,-0.00016921,0.00021999,0.00041524,-0.00013423,-0.00042 686,0.12919781,0.00025254,-0.05567132,0.00167504,-0.00044639,-0.000923 72,-0.00067661,0.00126048,0.00073116,0.00117159,0.00051209,0.00006898, -0.00055447,0.00011786,-0.00003846,0.00004740,0.00003026,-0.00006116,0 .00007032,0.00009144,0.00001777,-0.00008826,-0.00022234,0.00008449,0.0 0015209,0.00318555,0.45299295,0.01263139,-0.04386464,-0.02826460,0.000 74747,0.00084419,0.00093320,-0.00015534,-0.00071819,-0.00171425,-0.000 81409,0.00166431,-0.00239336,0.00037390,-0.00062162,0.00148881,0.00000 630,0.00006375,-0.00004447,-0.00010265,0.00015370,-0.00021669,0.000612 61,0.00016540,0.00000580,-0.14010977,-0.02443860,0.59373821,-0.0000140 2,-0.00000118,0.00007336,0.00005011,0.00007138,0.00006624,-0.00004836, -0.00003818,-0.00005117,-0.00002470,0.00002814,0.00001192,-0.00000683, -0.00001403,-0.00000937,-0.00000457,0.00000215,0.00002002,-0.00000624, 0.00001493,-0.00000395,-0.00000620,0.00000244,0.00001913,-0.00000683,0 .00014203,-0.00012871,0.10287164,0.00003383,-0.00001334,-0.00010389,-0 .00005586,-0.00008535,-0.00007860,0.00008188,0.00006388,0.00008101,0.0 0003985,-0.00002391,-0.00001631,0.00000494,0.00001438,0.00001380,0.000 00783,0.00000090,-0.00002477,0.00001110,-0.00001570,0.00000640,0.00001 241,-0.00000342,-0.00002364,-0.00000353,-0.00019666,0.00010493,-0.1106 8672,0.16621536,0.00008668,0.00000268,-0.00026549,-0.00015080,-0.00022 526,-0.00020873,0.00018992,0.00014133,0.00018540,0.00010079,-0.0000844 0,-0.00004475,0.00001312,0.00004559,0.00003517,0.00002205,-0.00000476, -0.00006902,0.00002913,-0.00005153,0.00001803,0.00003463,-0.00001071,- 0.00006871,-0.00005764,-0.00049582,0.00039309,-0.29035198,0.38991039,1 .04061288,0.00000764,0.00002692,0.00003904,0.00002971,0.00000645,0.000 05701,0.00000333,0.00004079,0.00003032,0.00017403,-0.00003644,-0.00022 750,0.00001991,0.00001304,-0.00001859,-0.08259051,0.00038959,0.0049310 3,-0.09096873,0.02567083,0.04767450,0.00756692,-0.00507761,0.02810595, 0.00001942,-0.00002685,-0.00001052,0.00000092,-0.00000150,-0.00000409, 0.18728007,-0.00001191,-0.00017661,0.00003524,0.00010396,0.00021166,0. 00023427,-0.00022733,-0.00036880,-0.00036639,-0.00022838,0.00049785,0. 00072502,0.00000968,0.00011220,-0.00002197,-0.00031922,-0.30191006,0.0 2677303,0.03199678,-0.19243418,-0.15290681,0.00094960,-0.01635039,-0.0 1623821,-0.00017783,0.00008985,0.00003096,0.00000459,-0.00000870,-0.00 001912,0.00805659,0.66549659,0.00001365,-0.00008742,-0.00000395,-0.000 04832,0.00012895,0.00008296,-0.00053742,-0.00038998,-0.00041590,-0.000 01968,-0.00003653,0.00033145,0.00001160,-0.00002163,-0.00007619,0.0053 6436,0.02221087,-0.10860214,0.04751877,-0.12116920,-0.31368479,0.02548 041,0.03018757,-0.12994351,-0.00007744,0.00010516,-0.00014824,-0.00000 370,0.00000377,0.00000931,-0.14011255,-0.09039011,0.89433840,0.0000045 8,-0.00000295,0.00012352,0.00010770,0.00006049,0.00010555,-0.00002291, -0.00012950,-0.00007738,-0.00083897,0.00083208,0.00136502,-0.00001120, 0.00000361,-0.00021678,-0.09066322,-0.00615312,0.06287412,0.01723752,0 .00592468,0.00752432,-0.07145992,0.01845356,0.01537061,0.00005469,-0.0 0004765,-0.00003204,0.00000512,-0.00000717,-0.00001955,0.01030884,-0.0 1995759,0.00883090,0.16880345,0.00003522,0.00036966,-0.00030376,-0.000 46379,-0.00056692,-0.00066121,-0.00001391,0.00055690,0.00034426,0.0002 6704,-0.00161595,-0.00032114,0.00017061,-0.00018706,-0.00004592,-0.004 41072,-0.10883641,0.02601375,-0.00690682,-0.09999300,0.04386359,0.0222 3122,-0.30714536,-0.07950148,0.00033592,-0.00010500,-0.00024331,-0.000 01817,0.00002183,0.00006623,-0.00617682,-0.03533830,0.03620519,0.01742 132,0.83493626,0.00001622,0.00028287,-0.00027707,-0.00038687,-0.000556 47,-0.00063916,0.00042076,0.00035211,0.00050030,0.00067331,-0.00022858 ,-0.00095310,-0.00001512,0.00021595,0.00034914,0.06172797,0.03383525,- 0.40392021,0.00878901,-0.01320434,-0.03047660,0.01677786,-0.07583481,- 0.13380667,0.00019354,-0.00004244,-0.00004646,-0.00001668,0.00002122,0 .00005864,0.00753528,0.11219943,-0.03809826,-0.11529454,-0.15811569,0. 75546473,-0.00000751,-0.00112789,0.00055490,0.00051162,0.00089114,0.00 075354,-0.00388277,0.00129511,-0.00154542,-0.01644522,-0.01274838,0.00 151988,0.00030933,-0.00075033,0.00080210,0.00622795,-0.00017013,-0.001 13396,-0.00970017,-0.00167602,0.00214219,-0.06369508,0.00624541,0.0277 9274,-0.00111768,0.00048938,0.00149306,0.00001629,-0.00002805,-0.00007 993,0.00462323,-0.00026903,0.00062376,-0.00652366,0.00413306,0.0016156 8,0.45517882,-0.00013456,-0.00042816,-0.00025611,0.00002101,0.00041189 ,0.00053146,-0.00121185,-0.00155409,-0.00246467,-0.04877876,-0.0256170 0,0.00520059,-0.00253120,-0.00759613,0.00153156,0.00188442,-0.00741133 ,-0.00386643,-0.00390990,0.01486409,0.02346181,0.00993785,-0.12302640, -0.04057019,-0.00066541,0.00011740,-0.00002077,-0.00000041,-0.00000242 ,-0.00000314,-0.00210391,-0.00470781,0.00764778,0.00450691,0.00651217, -0.02888780,-0.00629556,0.67500298,0.00037643,0.00081928,-0.00026261,- 0.00041091,-0.00047568,-0.00095071,-0.00087245,0.00105587,0.00131000,- 0.00180390,-0.00057869,0.00094905,-0.00087634,-0.00106070,0.00020795,- 0.00118526,-0.00245901,0.01022264,0.00330149,-0.00095579,-0.03496276,0 .03413823,-0.02684519,-0.22444177,-0.00042122,0.00028319,-0.00314559,- 0.00002949,0.00003588,0.00009841,0.00024232,0.00795827,0.00019792,0.00 164365,-0.01352946,-0.01609610,0.05124401,-0.02935555,0.54228609,-0.00 057391,-0.00155039,0.00199880,-0.00064313,-0.00079364,-0.00173468,-0.0 0233811,0.00173772,0.00508375,-0.09687935,0.00181347,0.00018084,-0.006 27212,-0.04535077,-0.00396920,0.00016293,-0.00201926,0.00032174,-0.001 25633,0.00041955,-0.00350120,-0.01031999,0.00586370,0.02344877,0.00692 816,-0.00212988,0.00890053,0.00006853,-0.00009056,-0.00023137,-0.00012 756,0.00154302,0.00043171,-0.00067980,-0.00216691,-0.00225675,-0.14192 299,0.00155041,0.01164409,0.43281197,-0.00124352,-0.00189061,0.0039039 6,-0.00158618,-0.00125755,-0.00274443,0.00098123,0.00399837,0.00133070 ,-0.03952167,-0.22356940,-0.02145948,0.00049160,-0.01507487,0.00011218 ,-0.00108109,0.00029623,-0.00238939,-0.00016379,-0.00159032,0.00234619 ,0.01043016,0.00032625,-0.00529651,-0.00205586,-0.00248102,-0.00055290 ,-0.00001595,0.00001192,0.00005355,0.00060292,-0.00169201,-0.00088076, 0.00129279,0.00260291,0.00011596,-0.02227764,-0.06987487,0.00481726,0. 02310256,0.49821648,0.00058979,-0.00412776,0.00102887,-0.00111803,0.00 059762,0.00066836,0.00127509,-0.00207168,-0.00533244,-0.00633609,-0.01 988122,-0.06156306,0.00145136,-0.00066430,-0.00488848,-0.00010325,0.00 289557,-0.00429330,0.00222671,-0.00208778,0.00292892,0.03646912,-0.001 21066,-0.02447722,-0.00331563,0.00213756,0.01541183,0.00006182,-0.0000 8101,-0.00020772,-0.00003332,-0.00365114,-0.00310643,0.00113470,0.0041 5962,0.00395143,0.00240736,-0.00593763,-0.05729498,-0.03219416,0.05838 057,0.44244589,0.00019428,0.00158084,-0.00197837,0.00485712,0.00046553 ,-0.00366663,-0.00914307,-0.03777507,-0.00866608,0.00272990,0.00109919 ,-0.00177162,0.00136009,-0.00160305,0.00309992,0.00003206,0.00078013,- 0.00131560,-0.00086898,-0.00016262,0.00126370,0.00283290,-0.00075002,- 0.00367657,0.00098760,0.00075253,-0.00581248,-0.00009875,0.00012981,0. 00032931,0.00000404,-0.00117360,-0.00075999,0.00039909,0.00120318,0.00 130550,-0.02928410,0.01606170,-0.02189342,-0.08035928,0.01366979,-0.01 387447,0.35722220,0.00058095,-0.00315159,-0.00096194,0.00155348,-0.004 36897,0.00762823,-0.00955298,-0.03245261,-0.01436924,0.01593496,-0.039 95690,0.02164652,0.00207447,0.00031892,0.00032413,0.00004945,0.0003432 6,-0.00013306,0.00009457,0.00043575,-0.00023712,0.00010230,-0.00060554 ,0.00079440,-0.00078749,0.00146808,0.00590155,-0.00000646,0.00001164,0 .00002639,0.00005739,-0.00007435,-0.00024041,-0.00022033,-0.00019781,0 .00040022,0.00357234,-0.00109811,0.00053639,0.00699090,-0.07676273,-0. 01803637,0.07402365,0.63809603,-0.00096377,-0.00042025,-0.00160047,-0. 00385906,0.00085519,0.00294278,-0.01061764,-0.02877521,0.00305313,0.00 180747,0.00289197,-0.00009676,0.00090915,-0.00023097,0.00223149,-0.000 21073,-0.00005746,-0.00056537,0.00041729,-0.00040690,0.00047705,0.0023 4655,-0.00095618,-0.00088230,0.00212008,0.00108095,-0.00138806,-0.0000 6714,0.00008722,0.00021825,0.00002758,-0.00020366,-0.00004274,0.000274 53,0.00054249,0.00066622,-0.00617119,0.00434216,0.00001655,-0.04643620 ,0.01351535,-0.05470917,0.21420814,0.05506604,0.34950153,0.00012698,0. 00085907,0.00036475,-0.01855983,0.00739355,-0.02973111,0.00139093,0.00 126581,-0.00706048,-0.00205603,-0.00260290,-0.00243244,-0.00054976,0.0 0023456,0.00058659,-0.00004559,0.00013480,-0.00010943,-0.00006189,0.00 005153,-0.00016140,-0.00058760,-0.00011409,-0.00003512,0.00039264,-0.0 0031817,-0.00198121,0.00000846,-0.00000684,-0.00001962,0.00015530,-0.0 0005914,-0.00018616,-0.00017592,0.00003964,0.00011332,-0.00066217,-0.0 0052224,0.00065919,-0.00266700,-0.00455417,-0.01958981,-0.15520537,-0. 05001020,-0.10207924,0.36299204,-0.00004895,0.00090874,0.00033974,-0.0 1757380,0.01340970,-0.02127070,-0.00024089,-0.00457981,0.00075113,-0.0 0016422,-0.00094068,0.00056904,0.00086608,0.00038639,0.00234094,0.0000 1965,-0.00005193,-0.00014754,0.00005281,-0.00036173,0.00018368,0.00005 339,0.00036444,0.00012255,0.00000484,-0.00062803,-0.00116248,0.0000106 6,-0.00001445,-0.00003513,-0.00004839,0.00002654,0.00005820,-0.0002204 3,0.00025109,0.00007634,0.00131335,-0.00108590,0.00146681,0.01033467,0 .01209317,0.01070798,-0.08794899,-0.17375821,-0.09127178,0.00122899,0. 75901283,-0.00006531,-0.00017547,0.00047619,-0.02747403,0.00698759,-0. 02874327,-0.00424705,0.00355828,0.00066262,-0.00357258,-0.00356222,-0. 00277324,0.00000597,-0.00004245,0.00095473,0.00002741,-0.00011837,0.00 014849,0.00035822,-0.00011528,-0.00009775,-0.00012314,0.00027429,0.000 52348,-0.00003503,-0.00026292,0.00073876,0.00002988,-0.00003776,-0.000 10048,0.00007374,0.00011704,0.00030347,-0.00017042,0.00006970,-0.00022 232,0.00139429,-0.00138791,0.00006520,-0.01006239,0.00095577,-0.021527 49,-0.11265730,-0.05756843,-0.16652960,0.28847438,-0.00088924,0.445112 01,-0.00029998,-0.00046836,-0.00034343,-0.14763357,-0.08005213,-0.1150 9585,0.00246187,0.00139880,0.00337650,0.00242820,-0.00015052,0.0019290 3,-0.00081029,0.00145157,-0.00165824,-0.00000601,-0.00030480,0.0000043 9,0.00037787,-0.00031677,0.00000927,0.00028092,0.00011063,-0.00005539, -0.00018147,0.00014761,0.00150873,-0.00001104,0.00000579,0.00002511,-0 .00009998,0.00025959,0.00048371,-0.00008890,0.00008921,0.00007593,0.00 063667,0.00135180,-0.00061286,-0.00333805,-0.00361788,0.00282344,-0.03 146289,-0.01229731,-0.03632833,-0.14375839,0.09194219,-0.10671124,0.38 727742,0.00080353,0.00043831,-0.00119625,-0.07732681,-0.14312428,-0.08 457810,-0.00124194,-0.00027904,-0.00638989,0.00017283,-0.00095371,0.00 078059,0.00091724,-0.00018839,-0.00003459,-0.00002838,0.00015222,-0.00 093775,0.00006780,-0.00038276,0.00011606,0.00010466,-0.00019861,-0.000 75407,0.00050435,0.00088755,-0.00263288,-0.00008453,0.00010183,0.00026 811,0.00006532,-0.00027641,-0.00040075,-0.00002750,0.00071111,0.000759 31,-0.00136032,-0.00213001,0.00194966,0.00713027,-0.00032263,-0.007713 41,0.01443754,0.05733927,0.02358070,0.04377409,-0.18865407,0.06360148, -0.00832465,0.68577108,0.00034014,0.00069635,-0.00090875,-0.11625416,- 0.08592051,-0.16701054,0.00086297,-0.00031449,0.00176517,0.00075420,-0 .00041784,0.00132884,0.00005340,0.00074796,-0.00067208,0.00003355,0.00 006070,-0.00059698,0.00004696,-0.00043936,0.00030403,0.00064203,-0.000 10563,-0.00074541,0.00037142,0.00037944,-0.00225451,-0.00006346,0.0000 7408,0.00020120,-0.00022007,-0.00017227,0.00001102,-0.00028993,0.00068 655,0.00060138,-0.00171488,0.00034422,-0.00068365,-0.00040285,-0.00221 188,0.00205568,-0.02847969,-0.02650908,-0.03285236,-0.10746183,0.11364 222,-0.18832925,0.28119428,-0.01882518,0.45610664,-0.00011219,-0.00053 148,-0.00018248,-0.00294200,-0.03578756,-0.00945267,0.00533884,0.00321 482,-0.00116441,0.00025191,0.00032677,-0.00103244,-0.00034913,-0.00002 524,0.00043178,-0.00002240,-0.00012650,0.00012032,0.00002524,-0.000051 10,-0.00000293,0.00016373,0.00002128,-0.00009833,-0.00020439,0.0002886 6,0.00073896,-0.00000510,0.00000722,0.00001895,0.00003488,0.00007304,0 .00019350,0.00002025,-0.00016600,-0.00017850,0.00033446,0.00113579,-0. 00124559,-0.00418049,-0.00110181,0.00469380,-0.00320124,-0.00817660,-0 .01109123,0.01620448,0.01283863,0.00849285,-0.08394438,0.05646107,-0.0 2323919,0.44213801,-0.00104993,0.00022906,0.00239496,-0.01007368,-0.02 843286,-0.01085394,0.00043254,-0.00172576,0.00947630,0.00156296,0.0006 0138,0.00350252,-0.00111897,0.00095191,-0.00216472,-0.00001488,-0.0005 3323,0.00106753,0.00011923,0.00014073,-0.00020347,-0.00071812,0.000559 70,0.00123692,-0.00043707,-0.00217224,0.00298175,0.00014959,-0.0001944 0,-0.00048389,-0.00008053,0.00068584,0.00059542,-0.00006413,-0.0008251 2,-0.00076134,0.00234592,0.00148195,-0.00077614,-0.00555266,-0.0033080 8,-0.00188183,-0.01544514,-0.04307863,-0.02054744,0.04391350,-0.031216 03,0.04547331,-0.00614172,-0.30957502,-0.00477055,-0.03315275,0.619241 34,-0.00002037,-0.00015392,-0.00058183,-0.00793190,-0.03555476,-0.0014 6168,-0.00407811,0.00228671,0.00293419,-0.00036012,0.00048846,-0.00151 128,-0.00013334,-0.00010165,0.00056864,-0.00001872,0.00012420,0.000000 19,-0.00004567,0.00009692,0.00004014,0.00039326,-0.00027027,-0.0002882 1,0.00010540,0.00051448,-0.00068066,-0.00003003,0.00003926,0.00009673, -0.00003901,-0.00005854,-0.00011945,0.00011465,0.00000771,0.00007662,- 0.00034607,0.00018853,-0.00077821,-0.00071756,-0.00075473,0.00207608,- 0.00728319,-0.01791476,-0.00764006,0.00959668,0.01530966,0.01574982,-0 .02420970,0.04405624,-0.08026403,0.31499139,0.00395292,0.41977880,0.00 002225,-0.00054845,-0.00102280,0.00444887,0.00471105,-0.00197651,-0.04 059675,0.00330664,-0.03689300,-0.00074795,-0.00007156,-0.00081089,0.00 054818,-0.00038933,0.00029230,-0.00003505,0.00031958,-0.00021216,0.000 14693,0.00007453,0.00014905,0.00047494,0.00002725,-0.00046877,-0.00004 179,0.00088314,0.00063581,-0.00004063,0.00006117,0.00014727,-0.0000449 1,-0.00026561,-0.00023214,0.00009111,0.00026441,0.00033370,-0.00135624 ,-0.00076786,0.00086802,0.00146954,0.00141463,-0.00119666,0.01365880,0 .04456668,0.00392111,-0.02586244,0.00342606,-0.02889230,0.01134877,-0. 05968966,0.01121043,-0.17766615,-0.07121722,-0.14441318,0.37494553,0.0 0113720,-0.00079882,-0.00501531,0.00148780,-0.00190119,0.00035008,-0.0 0534544,0.01839689,-0.01485011,-0.00003678,-0.00081661,-0.00536470,0.0 0095272,-0.00050407,0.00313325,0.00008294,0.00106607,-0.00175286,-0.00 057193,-0.00014110,0.00055276,0.00209177,-0.00122248,-0.00211451,0.000 52789,0.00431249,-0.00498246,-0.00027445,0.00036388,0.00089200,0.00016 480,-0.00135604,-0.00095088,0.00006322,0.00143322,0.00134993,-0.004296 34,0.00034125,-0.00212274,0.00074243,-0.00244740,0.01946408,0.00452156 ,-0.01504827,0.00187580,0.00582559,0.00198902,0.00401865,-0.01817596,- 0.02520953,-0.02337132,-0.09208156,-0.12652425,-0.09923588,0.01022161, 0.28547271,0.00050546,-0.00039638,-0.00102937,-0.00270406,0.00278609,0 .00254124,-0.03450899,0.00182364,-0.03085876,-0.00063880,0.00004530,-0 .00170124,0.00043663,-0.00045906,0.00074810,0.00000201,0.00002106,-0.0 0023182,0.00029052,-0.00015982,0.00000930,-0.00000584,0.00044468,-0.00 064028,0.00009351,0.00103704,-0.00043322,-0.00005609,0.00007546,0.0001 7996,0.00008725,-0.00012267,-0.00003003,-0.00001316,0.00001043,0.00006 024,-0.00160898,-0.00043394,0.00033729,0.00045419,0.00236132,0.0024355 1,0.00561331,0.05845115,0.01442673,-0.03199888,0.00362835,-0.03405462, 0.00630710,-0.06740048,0.01471242,-0.13651967,-0.08007231,-0.18587779, 0.32827395,-0.00066658,0.40767779,-0.00040105,0.00059501,0.00338125,0. 00098615,-0.00115690,0.00046318,-0.13347386,-0.07301347,-0.08370298,-0 .00165854,0.00286413,-0.00075221,-0.00048831,-0.00018538,-0.00077577,- 0.00000740,-0.00111642,0.00027696,-0.00054455,-0.00004812,-0.00062985, -0.00171719,0.00054368,0.00089845,0.00003387,-0.00253797,0.00124605,0. 00012139,-0.00018405,-0.00043600,0.00002474,0.00047191,0.00096841,0.00 002676,-0.00052998,-0.00084175,0.00424944,0.00300318,0.00098851,0.0026 0485,0.01621101,-0.00834821,-0.07335290,-0.03781668,-0.01266375,0.0123 5225,-0.01915583,0.01373796,-0.00519766,0.01755560,-0.01109322,-0.0274 1770,-0.00950361,-0.01980329,-0.14969327,0.09324674,-0.12104890,0.3789 3209,-0.00084550,0.00025296,0.00342266,-0.00087350,0.00147515,-0.00254 193,-0.08548435,-0.12542720,-0.05613062,0.00046747,0.00031953,0.003989 06,-0.00011013,-0.00023356,-0.00210490,-0.00008896,-0.00110758,0.00135 092,0.00052292,0.00009500,-0.00094355,-0.00145139,0.00037779,0.0009365 5,-0.00033140,-0.00280065,0.00337119,0.00016489,-0.00023075,-0.0005573 4,-0.00022047,0.00096152,0.00100681,0.00033699,-0.00134392,-0.00139640 ,0.00237572,0.00313733,-0.00031849,-0.00449004,-0.01572701,0.00410606, 0.02526333,-0.31061871,0.04024676,-0.04809123,-0.02931543,-0.05213690, 0.01478738,-0.04988385,0.03192702,0.00635488,0.04132374,0.01064932,0.0 7340756,-0.14035500,0.08833812,0.00890464,0.62305239,-0.00078204,0.000 26642,0.00361092,-0.00164099,-0.00351479,-0.00084495,-0.08186452,-0.05 694845,-0.10572785,-0.00204170,0.00307290,0.00125406,-0.00085643,-0.00 015428,-0.00161489,-0.00006473,-0.00087496,0.00073192,0.00048000,-0.00 028904,-0.00081749,-0.00120211,0.00004968,0.00163422,-0.00047749,-0.00 284195,0.00319131,0.00014766,-0.00020955,-0.00050318,-0.00009872,0.000 71306,0.00065142,0.00001549,-0.00049504,-0.00085164,0.00441027,0.00255 533,0.00027286,-0.00478722,0.01632549,-0.00723016,-0.01695529,-0.00869 399,-0.07594005,0.01740063,-0.01691414,0.01972847,-0.00920675,0.029960 23,-0.01271514,-0.02517885,-0.01806920,-0.03085686,-0.12186350,0.10911 222,-0.18130020,0.25739567,-0.05753692,0.39741144,0.00026093,-0.004836 81,-0.00196453,-0.00053708,0.00059077,0.00034950,0.00110114,-0.0010957 5,-0.00100700,0.00380538,-0.00500461,-0.00339891,0.00097098,-0.0002840 2,-0.00172423,0.00001749,-0.00036976,0.00129609,-0.00033024,0.00075385 ,-0.00057162,-0.00610141,-0.00009655,0.00349273,-0.01006933,-0.0031421 2,0.02318643,0.00001013,-0.00001371,-0.00003751,-0.00002654,0.00076365 ,0.00067744,0.00004933,-0.00132255,-0.00096129,-0.00797542,0.00669742, 0.02861002,-0.07493019,0.01893855,0.04132366,0.00350752,-0.01333652,-0 .00200571,-0.00388733,0.00281003,-0.00422157,0.00385921,-0.00397823,-0 .00033580,0.00194874,0.00183197,-0.00027238,0.00030972,0.00358369,-0.0 0030179,-0.00300840,0.00346854,-0.00071396,0.18865469,-0.00842054,-0.0 2684412,0.02319978,-0.00015382,-0.00066381,-0.00108206,-0.00206477,-0. 00048474,0.00220240,0.00627402,-0.04476553,-0.04030247,0.00222725,0.00 070385,-0.00165503,-0.00002435,-0.00050561,0.00129929,-0.00004230,0.00 061216,-0.00108031,-0.00354685,0.00172784,0.00285996,-0.00107486,0.015 83570,0.01003648,0.00007134,-0.00009365,-0.00024296,-0.00014479,0.0009 2695,0.00076241,-0.00010164,-0.00174500,-0.00082027,0.00638468,0.00452 355,0.00298035,-0.00150985,-0.10211099,-0.04159975,-0.00205045,0.00724 613,0.00284518,0.00434387,-0.00082679,0.00128499,-0.00215539,0.0033711 7,0.00209481,-0.00255109,-0.00227591,0.00121391,0.00083893,-0.00193166 ,-0.00088241,0.00287578,-0.00104650,0.00403703,0.03896900,0.67484081,- 0.00142336,0.02094221,0.00503901,0.00109741,-0.00010239,0.00082876,0.0 0149096,0.00170388,-0.00590447,0.00077980,-0.00811708,-0.00327589,-0.0 0036369,-0.00025768,0.00167268,-0.00023172,-0.00057562,0.00156064,-0.0 0024873,0.00102632,-0.00110270,0.00081545,0.00134691,0.00350444,0.0284 7413,0.01135768,-0.09289353,-0.00011879,0.00015205,0.00040628,-0.00014 342,0.00109315,0.00033718,0.00007621,-0.00220719,-0.00162020,0.0180491 5,0.00020261,-0.02174278,0.05756772,-0.06207553,-0.18810633,-0.0143517 7,0.02019176,-0.03410131,-0.00460412,-0.00446644,0.00152096,0.00180030 ,-0.00379921,-0.00355575,0.00225584,0.00154127,0.00028409,0.00246909,- 0.00204439,0.00090493,0.00025569,0.00313332,0.00243218,-0.15647560,-0. 03014919,0.60622806,-0.03828529,0.00666105,0.00052158,0.00034443,-0.00 026747,0.00023887,0.00107542,-0.00042880,-0.00083869,-0.00207461,0.001 20798,-0.00221176,-0.00023073,-0.00038515,-0.00030246,-0.00003583,0.00 007421,0.00002509,-0.00008740,0.00004889,-0.00004535,-0.00037401,-0.00 004144,-0.00002453,-0.07607198,0.02652680,0.04586979,-0.00004536,0.000 05447,0.00016937,0.00003777,-0.00005736,-0.00000132,0.00005581,0.00003 460,0.00003870,0.00017746,0.00009784,0.00052903,0.00740598,-0.00850902 ,0.01405195,-0.00377887,0.00754856,0.00037911,-0.00248651,-0.00221076, 0.00067895,0.00140530,-0.00159947,-0.00191905,0.00135780,0.00034302,0. 00019700,0.00061117,0.00079086,-0.00005090,-0.00054596,0.00018744,-0.0 0009956,-0.06879197,-0.04005978,0.06250080,0.16994850,-0.00259105,-0.1 0847805,0.01540187,-0.00023731,-0.00092108,-0.00056099,0.00188766,-0.0 0000017,0.00213635,-0.00155313,-0.00278310,0.00310300,-0.00003772,0.00 100399,-0.00226899,0.00001498,-0.00008417,-0.00013426,0.00007787,-0.00 023371,0.00011305,0.00119672,0.00012931,-0.00048168,0.03990426,-0.1393 8014,-0.13858857,0.00003948,-0.00006216,-0.00011334,-0.00002021,-0.000 04917,-0.00014660,-0.00004842,0.00026382,0.00000623,0.00070026,-0.0005 0872,-0.00315206,0.00802086,0.01347622,0.00072416,-0.00089623,0.003825 73,0.00047791,-0.00194997,-0.00117080,-0.00024945,0.00074708,-0.000094 07,-0.00041774,0.00068650,-0.00159543,0.00052619,0.00178973,0.00348842 ,0.00113042,-0.00371877,-0.00240700,-0.00272659,-0.04453718,-0.1781848 2,0.10977100,0.02525840,0.45522994,-0.00002347,-0.01911634,-0.04122464 ,-0.00041069,0.00016376,-0.00037461,-0.00074086,-0.00008278,0.00189742 ,0.00068680,0.00382735,0.00297661,-0.00065648,-0.00063179,-0.00124151, 0.00003193,0.00037564,-0.00071498,0.00014009,-0.00040445,0.00080282,0. 00066895,-0.00076792,-0.00098959,0.04873136,-0.09458907,-0.23774679,0. 00017283,-0.00019004,-0.00057529,0.00007520,-0.00062064,-0.00017076,0. 00013099,0.00104816,0.00081120,-0.00588997,-0.00121108,0.00242226,0.00 310657,0.01250031,-0.03983754,0.00704464,-0.00992110,-0.00082073,0.002 48819,0.00257758,-0.00063393,-0.00194209,0.00191393,0.00209691,-0.0012 4358,-0.00080279,0.00006368,-0.00169322,0.00059532,-0.00073363,0.00047 230,-0.00127880,-0.00112347,0.06996607,0.11655285,-0.23306158,-0.16506 729,-0.06061650,0.67775067,-0.04674783,0.00168386,0.04915239,0.0004963 0,0.00091233,0.00072274,-0.00083585,-0.00052979,-0.00096937,0.00163971 ,0.00133888,-0.00185063,0.00028997,-0.00070647,0.00188341,-0.00000830, 0.00007255,0.00005849,-0.00009119,0.00015772,-0.00006813,-0.00008297,- 0.00005137,0.00016041,0.01587144,0.00004810,-0.00026299,-0.00003981,0. 00002023,0.00004697,0.00000332,0.00000513,-0.00003068,0.00000757,-0.00 014489,-0.00000997,0.00027396,0.00030278,-0.00021825,0.00024037,-0.001 34894,0.00089949,-0.00129799,-0.00005230,-0.00056544,0.00001927,0.0001 9408,0.00036430,0.00018336,-0.00128183,-0.00068610,0.00004155,0.002223 62,-0.00037249,-0.00064052,-0.00360172,-0.00091875,0.00175454,0.002301 30,0.00214761,0.00051161,0.00217396,-0.00196860,0.00112028,-0.01201915 ,0.01081795,0.12478224,0.00524661,-0.05540286,-0.02045991,-0.00082669, -0.00119247,-0.00110927,0.00107449,0.00083849,0.00177875,0.00090870,-0 .00001015,0.00050488,0.00001629,0.00015374,-0.00024507,0.00007571,-0.0 0002921,-0.00027049,0.00018024,-0.00027806,0.00017712,0.00022038,-0.00 008228,-0.00034267,-0.01945018,-0.07471759,0.07171686,-0.00000520,0.00 001782,0.00002325,-0.00001609,-0.00010477,0.00002123,-0.00005914,0.000 39187,0.00024444,-0.00095881,-0.00022273,0.00064628,-0.00239547,0.0024 2222,-0.00561468,0.00334212,-0.00146332,0.00109859,0.00043325,0.000211 52,-0.00056970,-0.00041187,0.00189921,0.00139986,-0.00013995,-0.002966 87,0.00059639,0.00055008,0.00540920,0.00101866,-0.00271116,-0.00367254 ,-0.00357671,-0.00134202,-0.01439178,0.00820855,0.00256932,-0.01345180 ,-0.00322799,0.02963192,0.72272251,0.05032229,-0.00625167,-0.21406631, -0.00181803,-0.00317105,-0.00261743,0.00323820,0.00211981,0.00351229,0 .00116687,-0.00466397,0.00338191,-0.00024430,0.00125140,-0.00231478,0. 00010634,-0.00025667,-0.00022199,0.00038623,-0.00053368,0.00025029,0.0 0031748,-0.00000330,-0.00041829,-0.00102907,0.00223002,0.01613213,0.00 010517,-0.00013172,-0.00033167,-0.00004549,-0.00001750,0.00011941,-0.0 0010484,0.00064129,0.00013307,-0.00106517,-0.00043975,0.00069135,-0.00 394946,0.00503324,-0.00519176,0.00551526,0.00013513,0.00369618,-0.0003 1159,-0.00081826,-0.00126716,-0.00022609,0.00380166,0.00233825,0.00031 993,-0.00738822,0.00170181,0.00232616,0.01373734,0.00297277,-0.0071623 4,-0.00886381,-0.00843434,-0.00044903,-0.00774838,0.00766657,0.0114318 7,0.04235174,-0.03547102,-0.11541697,-0.09872979,0.50774538,0.00762969 ,0.00277061,0.01092107,-0.00011253,-0.00011580,-0.00011870,0.00008053, 0.00001750,0.00012117,-0.00036927,-0.00111528,0.00025696,0.00000786,0. 00004332,-0.00053641,0.00000758,-0.00005629,0.00004447,-0.00000513,0.0 0002033,-0.00008838,-0.00003332,0.00009089,0.00008167,-0.07645943,-0.0 2932884,0.03913926,0.00021741,0.00004895,0.00013746,-0.00001197,0.0000 8148,0.00002679,-0.00002911,-0.00007565,-0.00004969,0.00047430,0.00005 181,-0.00008235,-0.00179074,0.00123852,0.00148046,0.00028212,0.0000012 1,-0.00032485,0.00014372,0.00004856,0.00001228,-0.00009307,0.00016316, 0.00016212,0.00007516,-0.00031806,0.00014076,-0.00016581,0.00079805,-0 .00005882,-0.00014806,-0.00057735,-0.00022382,0.00584939,0.00183892,-0 .00234560,-0.00415905,-0.00196408,0.02830469,-0.06604698,0.02434202,0. 01505724,0.19973906,0.01665101,-0.01586706,-0.05953565,0.00211593,0.00 326169,0.00291857,-0.00284905,-0.00232854,-0.00386997,-0.00091101,0.00 475725,-0.00295472,0.00018294,-0.00135727,0.00204539,-0.00015528,0.000 14561,0.00054306,-0.00043851,0.00069263,-0.00043552,-0.00040866,0.0001 8257,0.00078856,-0.02539742,-0.20349572,0.10109040,-0.00010548,0.00017 809,0.00039532,0.00003234,0.00021431,-0.00008918,0.00013125,-0.0009454 1,-0.00045288,0.00215498,0.00056609,-0.00185431,0.00585320,-0.00516392 ,0.01043022,-0.00788249,0.00308325,-0.00376923,-0.00071458,-0.00007050 ,0.00153422,0.00084964,-0.00480046,-0.00338359,0.00019504,0.00800884,- 0.00170856,-0.00170156,-0.01453730,-0.00278334,0.00684660,0.00943974,0 .00886617,0.00649988,0.01525430,-0.03144572,-0.01859669,-0.01355080,0. 05723932,0.01066586,-0.29319569,-0.04077960,-0.01373155,0.64190434,0.0 0966469,-0.00630280,-0.02842086,0.00008718,0.00024107,0.00015920,-0.00 027942,-0.00006927,0.00016243,0.00069527,0.00127645,-0.00089662,0.0001 0987,-0.00014930,0.00032686,-0.00001835,0.00002979,0.00005658,-0.00002 048,0.00005694,0.00003866,-0.00003788,-0.00005151,0.00010341,0.0397304 2,0.11452575,-0.21452330,0.00017515,-0.00013653,-0.00036586,0.00000375 ,-0.00000349,-0.00000821,0.00001640,-0.00003584,0.00000083,-0.00024003 ,0.00009942,0.00020148,-0.00106615,0.00060407,-0.00301976,0.00075411,- 0.00133514,-0.00020043,0.00052778,0.00038290,0.00002704,-0.00042727,0. 00014453,0.00022166,-0.00020536,0.00023754,-0.00004193,-0.00054920,-0. 00045845,-0.00028592,0.00047143,0.00015375,0.00010717,-0.00069202,-0.0 0901479,0.00756299,0.02757802,0.00439843,-0.09444079,0.01504145,-0.087 89002,-0.11632866,-0.14184049,0.02831070,0.68225172,0.00543013,0.00034 140,0.00019302,-0.00006675,-0.00011329,-0.00009600,0.00011228,0.000084 99,0.00016477,-0.00027435,0.00005501,0.00016483,0.00002349,0.00003719, -0.00012167,0.00000124,-0.00001470,0.00001467,0.00000250,0.00000340,-0 .00001309,-0.00006347,0.00002225,0.00004259,-0.00426701,-0.00080640,0. 01202485,0.00031597,-0.00015870,-0.00042191,-0.00000339,0.00001555,0.0 0001961,-0.00000873,-0.00003058,-0.00001392,0.00007100,0.00007312,0.00 013715,-0.00067409,0.00005113,-0.00019844,0.00014079,-0.00008955,-0.00 007945,0.00004093,0.00000599,-0.00008243,-0.00005368,0.00020493,0.0001 2659,-0.00003623,-0.00031067,0.00003862,0.00007763,0.00045338,0.000132 17,-0.00022483,-0.00031007,-0.00028402,0.00085589,-0.00012620,0.000752 01,0.00583226,-0.00155735,-0.00005354,0.00270604,0.00401384,0.00396650 ,-0.07495938,0.01421649,0.03977739,0.19035875,-0.00044839,-0.00429089, 0.00107436,0.00006638,0.00015487,0.00011230,-0.00021555,-0.00011652,-0 .00018013,0.00002600,0.00022351,-0.00048878,0.00005587,-0.00002832,0.0 0008150,-0.00000192,0.00000772,-0.00000752,-0.00001085,0.00000114,0.00 000020,-0.00000168,-0.00001030,-0.00001265,-0.00594828,0.01372462,0.02 121209,-0.00017994,0.00085601,0.00044616,0.00000204,-0.00000615,-0.000 01210,0.00000493,0.00000707,0.00000581,-0.00004878,-0.00000084,0.00002 438,-0.00009467,-0.00032037,0.00002339,-0.00009592,-0.00022858,-0.0002 3004,0.00008893,0.00012012,0.00005355,-0.00002618,-0.00012734,-0.00005 184,-0.00005340,0.00036350,-0.00009658,-0.00016751,-0.00070336,-0.0001 8089,0.00042329,0.00044628,0.00043056,-0.00035133,0.00056917,0.0014487 1,-0.00107664,-0.00116487,0.00492796,0.00912728,-0.01123885,-0.0324435 0,0.01564280,-0.12013510,-0.04821781,-0.03838660,0.69511528,0.00031484 ,-0.00079652,0.00489746,0.00020029,0.00038674,0.00031186,-0.00047605,- 0.00031104,-0.00050095,-0.00037565,-0.00029242,0.00027210,-0.00006066, 0.00001826,-0.00022071,-0.00001961,0.00000973,0.00000915,-0.00003631,0 .00000913,0.00000351,0.00006188,-0.00000826,-0.00003278,0.01203662,0.0 0100891,-0.04576727,-0.00045863,0.00044792,0.00186145,0.00000857,-0.00 001039,-0.00003967,0.00002377,0.00000585,-0.00003221,-0.00006421,-0.00 009683,-0.00017963,0.00036834,0.00066779,0.00046017,-0.00046780,-0.000 40907,-0.00064520,0.00008078,0.00021531,0.00014864,-0.00003365,-0.0004 2131,-0.00025647,-0.00007715,0.00092331,-0.00023956,-0.00032860,-0.001 80141,-0.00039760,0.00101548,0.00116178,0.00115606,0.00084558,-0.00033 959,-0.00226604,0.00001467,0.00687454,0.00541921,0.00403370,-0.0140419 2,-0.00921607,0.03949407,-0.04248892,-0.20789928,-0.12002569,-0.031851 70,0.64883079,-0.00021307,-0.00025018,0.00010708,0.00005524,0.00008921 ,0.00007680,-0.00007246,-0.00005163,-0.00008480,-0.00001389,0.00003200 ,-0.00002867,-0.00000890,-0.00002515,0.00000608,-0.00000381,0.00000383 ,0.00001687,-0.00000796,0.00001512,-0.00000513,-0.00001035,0.00000051, 0.00001637,0.00175751,0.00104160,0.00033331,-0.00142128,0.00000283,0.0 0047213,0.00000099,0.00000320,-0.00000355,0.00000494,-0.00001687,-0.00 001412,0.00001073,0.00000516,-0.00001218,-0.00003424,-0.00003849,0.000 08385,-0.00012173,-0.00001954,-0.00012673,0.00000865,0.00002454,0.0000 3883,-0.00000607,-0.00010894,-0.00007201,-0.00000602,0.00019897,-0.000 04618,-0.00005487,-0.00036599,-0.00007339,0.00016739,0.00022680,0.0002 1156,-0.00001147,0.00016095,-0.00020707,0.00002235,0.00017623,0.001241 25,0.00031423,-0.00075903,0.00004454,0.00041007,-0.00465599,0.00985438 ,-0.07110626,-0.00431990,0.02924806,0.17159669,0.00015916,-0.00082257, -0.00039611,-0.00011115,-0.00015393,-0.00014704,0.00012447,0.00010867, 0.00013062,0.00005881,-0.00015726,0.00000315,0.00000459,0.00006182,0.0 0000588,0.00001544,-0.00000405,-0.00006017,0.00002389,-0.00005273,0.00 002600,0.00005902,-0.00001316,-0.00007475,0.00164542,-0.00153572,-0.00 555357,-0.00000131,0.00088821,-0.00079748,-0.00000148,-0.00002138,-0.0 0000596,-0.00001221,0.00007474,0.00004704,-0.00012774,-0.00003777,0.00 005058,-0.00016466,0.00028108,-0.00024683,0.00030682,-0.00010198,0.000 10806,0.00000225,0.00001614,-0.00007206,-0.00000152,0.00020302,0.00015 255,-0.00000411,-0.00033493,0.00005682,0.00008820,0.00060792,0.0001190 1,-0.00029433,-0.00039411,-0.00034166,0.00007751,-0.00071842,-0.000050 95,0.00025951,0.00138357,-0.00038873,0.00070138,-0.00072317,-0.0022751 4,-0.00077282,0.01672797,-0.00175226,-0.01878693,-0.21549547,0.1311634 2,-0.06197088,0.74554892,0.00005284,0.00142094,0.00001801,-0.00018731, -0.00031578,-0.00027103,0.00031643,0.00021874,0.00033444,0.00013282,-0 .00010234,0.00008122,0.00001284,0.00005444,0.00000380,0.00001917,-0.00 001329,-0.00004257,0.00003487,-0.00004466,0.00001844,0.00000937,-0.000 00584,-0.00003508,-0.00065456,-0.00363128,0.00327960,0.00044246,-0.000 80867,-0.00281231,-0.00000546,-0.00000746,0.00001880,-0.00001931,0.000 05036,0.00004205,-0.00006366,0.00002045,0.00013510,-0.00037870,0.00009 062,-0.00049420,0.00047916,0.00007936,0.00038051,-0.00003302,-0.000091 46,-0.00013675,0.00000288,0.00037978,0.00025497,0.00003176,-0.00072710 ,0.00016412,0.00022387,0.00135375,0.00028723,-0.00069844,-0.00086062,- 0.00081556,-0.00021275,-0.00059826,0.00107787,0.00162649,-0.00071586,- 0.00465199,-0.00020971,0.00223744,-0.00021748,0.00818515,0.01489398,-0 .03524778,0.03496222,0.07470980,-0.23364891,-0.13472356,0.00953062,0.6 7143788,0.00015349,0.00014720,0.00001268,-0.00001478,-0.00003101,-0.00 002449,0.00003567,0.00002062,0.00003425,0.00000955,0.00000285,0.000009 59,-0.00000400,0.00000585,-0.00000303,0.00000236,-0.00000013,-0.000006 52,0.00000476,-0.00000617,0.00000427,0.00000762,-0.00000281,-0.0000085 9,0.00029889,0.00001269,0.00095032,0.00163059,-0.00096324,-0.00068454, -0.00000031,-0.00000301,0.00000052,-0.00000111,0.00000915,0.00000610,- 0.00001676,-0.00000793,0.00000254,0.00007470,-0.00002796,-0.00003595,0 .00004016,0.00003368,0.00006819,-0.00000956,-0.00001915,-0.00001103,0. 00000404,0.00003115,0.00001740,0.00000816,-0.00007155,0.00001951,0.000 02395,0.00014086,0.00002625,-0.00007280,-0.00008824,-0.00008686,-0.000 21148,-0.00002160,0.00012571,-0.00036503,-0.00019762,-0.00062469,-0.00 013465,0.00016793,-0.00004377,0.00632475,-0.00049706,0.00009612,0.0035 5342,-0.01496548,0.01541537,-0.08028730,0.03567675,0.06921407,0.171641 19,-0.00008555,-0.00009974,0.00009244,0.00003933,0.00007572,0.00005928 ,-0.00007472,-0.00003664,-0.00007781,-0.00001267,0.00003746,-0.0000748 9,0.00000017,-0.00001404,0.00002882,-0.00000195,0.00000806,-0.00000222 ,-0.00000603,0.00000652,-0.00000117,0.00000867,-0.00000138,-0.00000592 ,0.00031336,0.00063676,-0.00081881,-0.00250687,0.00241621,0.00967270,0 .00000151,-0.00000460,-0.00000722,0.00000281,-0.00000296,0.00000118,-0 .00000831,-0.00001427,-0.00002700,0.00007227,-0.00002992,0.00011235,-0 .00008573,-0.00005927,-0.00009796,0.00001816,0.00003891,0.00002954,-0. 00000312,-0.00008302,-0.00004974,-0.00001530,0.00016956,-0.00004285,-0 .00005553,-0.00031239,-0.00006942,0.00016048,0.00019254,0.00018827,0.0 0004187,0.00011504,-0.00016943,-0.00055367,0.00041833,0.00129946,0.000 08920,-0.00124174,-0.00008384,-0.00077813,-0.00195335,0.00668162,-0.00 291683,0.05957731,-0.00776383,0.01911959,-0.15615564,-0.04079036,-0.04 231142,0.70154139,-0.00001946,-0.00069340,-0.00010857,0.00009126,0.000 14742,0.00012950,-0.00014075,-0.00010564,-0.00016727,-0.00006099,0.000 07618,-0.00007489,0.00000150,-0.00003322,0.00002036,-0.00000844,0.0000 0627,0.00002280,-0.00001687,0.00002436,-0.00001084,-0.00000489,0.00000 334,0.00002261,0.00132845,-0.00017117,-0.00445022,-0.00010766,0.003503 61,0.00052179,0.00000215,0.00000507,-0.00000818,0.00000837,-0.00002900 ,-0.00002129,0.00004443,0.00000173,-0.00007958,0.00023856,-0.00005260, 0.00032158,-0.00027106,0.00002973,-0.00016638,-0.00000630,0.00002420,0 .00006543,0.00001465,-0.00019494,-0.00013527,-0.00000457,0.00034925,-0 .00007558,-0.00009341,-0.00064145,-0.00013312,0.00032104,0.00041345,0. 00039273,0.00017933,0.00027938,-0.00096000,-0.00079133,0.00080776,0.00 203339,-0.00004366,-0.00025682,0.00075171,0.00001693,0.00533224,0.0045 3125,0.01129872,0.03935129,-0.05375912,0.07522593,-0.10680020,-0.32321 192,-0.14114452,-0.04458283,0.71865588,0.00001584,-0.00010298,0.000235 16,0.00005114,0.00007956,0.00007172,-0.00007769,-0.00005877,-0.0000795 6,-0.00004689,0.00002332,0.00001473,-0.00000486,-0.00001547,-0.0000154 9,-0.00000675,0.00000118,0.00001936,-0.00001053,0.00001524,-0.00000647 ,-0.00001137,0.00000272,0.00001920,-0.00013953,0.00026639,-0.00055397, 0.01459991,0.00382955,0.00996851,0.00000133,0.00000571,-0.00000255,0.0 0000615,-0.00002004,-0.00001745,0.00002781,0.00000247,-0.00003155,0.00 008859,-0.00001183,0.00009300,-0.00012724,-0.00000716,-0.00008604,0.00 000529,0.00001400,0.00003500,-0.00000331,-0.00009643,-0.00006840,-0.00 000596,0.00018039,-0.00003786,-0.00005481,-0.00033778,-0.00006981,0.00 017237,0.00021665,0.00020027,0.00004752,0.00010697,-0.00021355,-0.0000 9475,0.00020489,0.00040439,-0.00007753,-0.00016229,-0.00002987,-0.0007 2357,0.00005405,0.00070543,-0.00634985,-0.00122890,-0.00309655,0.00429 729,0.00951936,0.00660506,-0.06815513,0.03540959,0.01231266,0.17552329 ,-0.00001345,0.00037540,0.00037426,-0.00012388,-0.00019288,-0.00017151 ,0.00017105,0.00012707,0.00019037,0.00005847,-0.00015587,0.00009648,0. 00000022,0.00005466,-0.00003949,0.00001274,-0.00000832,-0.00004077,0.0 0002431,-0.00004122,0.00001926,0.00002791,-0.00000800,-0.00004739,-0.0 0075638,-0.00013099,0.00250096,0.00380959,0.01580888,-0.01469839,-0.00 000261,-0.00001169,0.00000545,-0.00001133,0.00005290,0.00003368,-0.000 08570,-0.00001762,0.00008164,-0.00023571,0.00016738,-0.00033796,0.0003 4490,-0.00004110,0.00019937,-0.00000230,-0.00002461,-0.00008411,-0.000 00788,0.00024719,0.00017238,0.00000764,-0.00043830,0.00009071,0.000119 71,0.00080189,0.00016393,-0.00039228,-0.00051098,-0.00047399,-0.000158 41,-0.00039326,0.00080667,0.00064560,-0.00017844,-0.00181903,0.0001447 3,-0.00031571,-0.00109307,0.00045205,-0.00100115,-0.00158163,-0.001559 02,-0.05765720,0.02456165,0.02166417,-0.00856466,-0.08031809,0.0222276 9,-0.32669924,0.00942599,-0.04787597,0.67342650,0.00031890,0.00018779, -0.00102629,-0.00016096,-0.00024995,-0.00022532,0.00024277,0.00018722, 0.00024423,0.00014555,-0.00001969,-0.00009523,0.00002150,0.00003895,0. 00007970,0.00002101,-0.00000218,-0.00006191,0.00003115,-0.00004491,0.0 0001749,0.00003023,-0.00000767,-0.00005709,-0.00004935,-0.00106819,0.0 0080882,0.00996287,-0.01473897,-0.01708890,-0.00000424,-0.00001793,0.0 0000920,-0.00001997,0.00005824,0.00005612,-0.00007400,0.00000226,0.000 10038,-0.00027439,-0.00003538,-0.00024333,0.00037251,0.00005110,0.0002 6489,-0.00002378,-0.00004958,-0.00010856,0.00001759,0.00029958,0.00021 170,0.00001902,-0.00056402,0.00011516,0.00017652,0.00105394,0.00022582 ,-0.00054090,-0.00067405,-0.00062227,-0.00006444,-0.00027016,0.0005412 3,0.00014735,-0.00077581,-0.00078008,-0.00021614,0.00088289,0.00043033 ,0.00054047,-0.00008662,-0.00274833,-0.00283235,0.02372514,-0.00411552 ,0.00221645,-0.03269276,0.01071633,0.01734316,-0.04424040,-0.11545026, -0.12971566,-0.00504954,0.66035419,-0.00046239,0.00005243,-0.00057366, 0.00000228,-0.00000030,-0.00000002,0.00001683,0.00001051,0.00000896,0. 00004496,0.00005030,-0.00004771,0.00000006,-0.00001239,0.00003972,0.00 000169,0.00000264,-0.00000113,0.00000147,0.00000273,-0.00000101,0.0000 0105,-0.00000008,0.00000175,-0.00032904,-0.00029821,-0.00028042,0.0016 3975,0.00022794,-0.00118194,-0.00000038,-0.00000096,0.00000047,-0.0000 0124,-0.00000223,0.00000303,0.00000705,0.00000211,-0.00000521,0.000023 93,-0.00006638,0.00003599,-0.00000989,0.00004305,0.00001707,-0.0000048 7,-0.00000959,0.00000291,0.00000605,-0.00000766,-0.00000522,0.00000707 ,-0.00000195,0.00000386,0.00000748,0.00001959,0.00000197,-0.00002613,- 0.00002008,-0.00001902,-0.00006468,0.00006737,-0.00010221,0.00021396,- 0.00020843,0.00029517,-0.00005285,0.00056468,0.00081228,0.00654260,0.0 0035302,-0.00011382,0.00383079,0.02115963,0.00151419,-0.00916083,-0.00 250309,0.01293469,0.01274241,-0.01057223,-0.01054444,-0.06860469,-0.00 594012,0.02902273,0.17318341,-0.00014482,-0.00008272,0.00002509,0.0000 4889,0.00006905,0.00006555,-0.00004862,-0.00004112,-0.00004913,-0.0000 1048,0.00010100,-0.00006128,0.00000881,-0.00002497,0.00001461,-0.00000 632,0.00000165,0.00002393,-0.00000934,0.00001940,-0.00000833,-0.000015 60,0.00000440,0.00002738,-0.00051750,0.00095646,0.00105918,0.00177435, -0.00502722,-0.00476808,0.00000077,0.00000831,-0.00000091,0.00000533,- 0.00002697,-0.00001798,0.00003616,0.00001063,-0.00003093,0.00007837,-0 .00008097,0.00007335,-0.00011916,0.00003106,-0.00005766,-0.00000217,0. 00000008,0.00003108,-0.00000079,-0.00008798,-0.00006778,-0.00000193,0. 00015135,-0.00002756,-0.00003895,-0.00027346,-0.00005381,0.00011896,0. 00016756,0.00014376,-0.00000352,0.00012627,-0.00014279,0.00009508,0.00 011201,-0.00019080,0.00041462,0.00004054,-0.00134798,0.00070481,-0.006 60784,0.00164192,0.00982840,-0.00683786,-0.03460381,-0.00316119,-0.002 26087,0.01090232,0.00037338,-0.04116765,0.01710702,-0.01922924,-0.2153 3000,0.13313081,-0.06030573,0.75382926,-0.00047077,-0.00008293,0.00138 830,-0.00001144,-0.00000484,-0.00000835,-0.00002913,-0.00001847,-0.000 01657,-0.00004828,-0.00019267,0.00016073,-0.00001774,0.00003631,-0.000 09525,-0.00000038,-0.00000492,-0.00000882,0.00000410,-0.00001762,0.000 01201,0.00002551,-0.00000698,-0.00002628,-0.00026406,0.00031295,-0.000 24125,-0.00176048,0.00142066,0.00784560,0.00000083,-0.00000499,-0.0000 0633,0.00000237,0.00002608,0.00000178,-0.00006472,-0.00003574,0.000000 74,-0.00002348,0.00026957,-0.00014048,0.00008868,-0.00012789,-0.000021 67,0.00002274,0.00003364,-0.00000433,-0.00001924,0.00002697,0.00002489 ,-0.00001293,-0.00000216,-0.00000444,-0.00002420,-0.00001809,-0.000018 41,0.00004502,0.00001622,0.00002591,-0.00006890,-0.00026903,0.00026171 ,0.00038412,0.00096421,-0.00039878,0.00052995,-0.00201694,-0.00181194, 0.00002478,0.00320017,0.00586730,0.00544397,-0.08079432,0.01319690,0.0 1332233,0.00852821,-0.06237786,-0.01471966,0.06132722,0.04542774,0.034 00108,0.07949539,-0.22658269,-0.13402306,0.01441557,0.66582115,-0.0002 0344,0.00036234,0.00062308,0.00003777,0.00005622,0.00005054,-0.0000501 0,-0.00004662,-0.00005600,-0.00005111,-0.00003772,0.00008142,-0.000017 18,0.00000001,-0.00003844,-0.00000350,-0.00000006,0.00001190,-0.000003 11,0.00000585,0.00000076,0.00000556,0.00000044,0.00000620,0.00048704,0 .00137938,0.00048711,-0.00142881,0.00029177,0.00025454,0.00000066,0.00 000151,-0.00000395,0.00000459,-0.00000598,-0.00001268,-0.00000860,-0.0 0001021,-0.00003144,0.00013870,0.00005190,0.00004396,-0.00008633,-0.00 003067,-0.00005154,0.00000855,0.00001271,0.00001821,-0.00000459,-0.000 06574,-0.00004399,-0.00000405,0.00013082,-0.00002803,-0.00003381,-0.00 025803,-0.00005537,0.00012297,0.00016131,0.00014815,-0.00000016,0.0000 0478,-0.00008897,-0.00028642,0.00049734,-0.00032709,0.00128855,-0.0009 0614,0.00100958,0.00246931,0.01057386,0.00486154,-0.07391669,0.0204595 6,0.01880154,0.01150425,-0.00007762,-0.01483668,-0.00915667,0.01100562 ,0.00770838,0.00428468,-0.01427796,0.01566360,-0.08179696,0.03593146,0 .06930815,0.17664117,0.00034791,-0.00017187,-0.00167291,-0.00001270,-0 .00003987,-0.00002679,0.00005108,0.00001294,0.00002366,0.00004171,0.00 014385,-0.00009476,0.00001965,-0.00003532,0.00007748,0.00000268,-0.000 00169,0.00001109,-0.00000075,0.00001509,-0.00001383,-0.00003604,0.0000 0592,0.00003387,-0.00012267,-0.00323516,0.00242542,0.00029332,0.000117 17,-0.00164978,-0.00000245,0.00000966,0.00001371,-0.00000498,-0.000028 12,-0.00000367,0.00008647,0.00006017,0.00001753,0.00001662,-0.00030572 ,0.00015604,-0.00008308,0.00020624,0.00009287,-0.00004253,-0.00006981, -0.00001152,0.00003693,0.00001003,0.00000098,0.00003146,-0.00007579,0. 00002831,0.00005079,0.00015857,0.00004379,-0.00009320,-0.00008140,-0.0 0008672,0.00002506,0.00046742,-0.00014860,-0.00037987,-0.00198786,0.00 069811,-0.00074917,0.00469634,0.00351861,0.00664754,-0.01313634,-0.020 82406,0.03483723,-0.32183296,-0.04778754,-0.01012146,-0.03915486,0.057 79019,0.01069212,-0.03918666,-0.03048708,-0.00277537,0.05750107,-0.007 71871,0.01974225,-0.15918213,-0.04257912,-0.04162264,0.69671928,0.0003 5697,-0.00104712,-0.00235520,-0.00011717,-0.00018971,-0.00017041,0.000 23922,0.00020001,0.00024284,0.00018254,0.00021049,-0.00031180,0.000054 36,-0.00000212,0.00017913,0.00001793,0.00000824,-0.00004852,0.00002524 ,-0.00002408,0.00001125,0.00002293,-0.00000488,-0.00003659,0.00077090, -0.00306800,-0.00036532,0.00030820,-0.00175910,-0.00189215,-0.00000370 ,-0.00001703,0.00000579,-0.00001772,0.00003444,0.00005056,-0.00005417, 0.00001411,0.00007653,-0.00020587,-0.00023985,-0.00017608,0.00028640,0 .00007867,0.00022754,-0.00002140,-0.00004370,-0.00008616,0.00001236,0. 00022873,0.00015337,0.00001113,-0.00045864,0.00009327,0.00016189,0.000 88285,0.00019744,-0.00050942,-0.00059428,-0.00056347,-0.00010646,-0.00 011648,0.00054679,-0.00012179,-0.00168182,-0.00012459,0.00142320,0.002 36772,-0.00332731,0.00661081,-0.03736304,-0.00962171,0.01323315,0.0099 4931,-0.12265581,-0.01115799,0.01794386,0.04517769,0.00788994,-0.03200 331,-0.02576715,0.01153434,0.03883124,-0.05379538,0.07509462,-0.107758 47,-0.32314309,-0.14352611,-0.03736091,0.72735643,-0.00000610,0.000036 46,-0.00012654,-0.00005999,-0.00008812,-0.00008115,0.00006916,0.000053 40,0.00007228,0.00003889,-0.00003541,-0.00001313,0.00000777,0.00001778 ,0.00001216,0.00000658,-0.00000245,-0.00002342,0.00000907,-0.00001772, 0.00000521,0.00000759,-0.00000277,-0.00002197,0.00008986,-0.00018461,0 .00038085,-0.11887011,0.10721360,0.28130149,-0.00000135,-0.00000558,0. 00000452,-0.00000680,0.00002181,0.00002000,-0.00002142,0.00000187,0.00 003914,-0.00010579,0.00002048,-0.00009026,0.00012811,0.00000553,0.0000 8486,-0.00000857,-0.00001368,-0.00003836,0.00000977,0.00010519,0.00007 808,0.00000633,-0.00018994,0.00003865,0.00005539,0.00035042,0.00007293 ,-0.00016576,-0.00021556,-0.00019633,0.00000224,-0.00009868,0.00018906 ,0.00005098,-0.00011562,-0.00032935,0.00010438,0.00008724,-0.00010334, -0.00112950,-0.00005104,-0.00071644,-0.00129730,0.00027897,0.00066680, 0.00770811,0.00148131,-0.00029141,-0.00156307,0.00747392,0.00781345,-0 .07543205,0.02119461,0.05539320,-0.00156441,-0.00016188,0.01099382,0.0 0775894,-0.00144365,0.00085562,0.19049302,-0.00008316,0.00006339,0.000 26089,0.00006948,0.00010466,0.00009656,-0.00008985,-0.00006660,-0.0000 8687,-0.00004986,0.00002875,0.00002690,-0.00000657,-0.00001878,-0.0000 2211,-0.00001001,0.00000173,0.00003088,-0.00001319,0.00002231,-0.00000 763,-0.00001409,0.00000445,0.00002949,0.00000282,0.00034770,-0.0001789 3,0.10722883,-0.18109146,-0.37740664,0.00000192,0.00000869,-0.00000474 ,0.00000907,-0.00002873,-0.00002647,0.00003248,-0.00000080,-0.00004509 ,0.00010515,-0.00000750,0.00008735,-0.00014816,-0.00002085,-0.00010386 ,0.00001039,0.00001883,0.00004616,-0.00001240,-0.00012316,-0.00009193, -0.00000987,0.00022642,-0.00004582,-0.00006971,-0.00041920,-0.00008530 ,0.00020535,0.00026140,0.00023575,0.00001749,0.00010177,-0.00017027,-0 .00004322,0.00016100,0.00017326,0.00000541,-0.00020655,0.00006901,-0.0 0023523,0.00005019,0.00045136,0.00022337,-0.00316301,-0.00024375,0.001 02118,-0.00673824,0.00128107,0.01101717,-0.01382662,-0.03873612,0.0211 3446,-0.11125939,-0.06568098,-0.00374012,0.01680927,0.00930641,-0.0009 0690,-0.00035259,0.00672204,-0.13495904,0.29804163,-0.00016473,-0.0001 2566,0.00045989,0.00018585,0.00028249,0.00025904,-0.00025016,-0.000186 42,-0.00024790,-0.00013192,0.00008211,0.00005376,-0.00001620,-0.000052 50,-0.00004855,-0.00002601,0.00000503,0.00008029,-0.00003562,0.0000593 5,-0.00002107,-0.00003814,0.00001156,0.00007795,0.00022506,0.00067483, -0.00096726,0.28130555,-0.37737812,-1.02749807,0.00000504,0.00002245,- 0.00001236,0.00002358,-0.00007616,-0.00006921,0.00009117,0.00000188,-0 .00012120,0.00029026,-0.00003834,0.00027131,-0.00041279,-0.00004575,-0 .00028370,0.00002570,0.00005033,0.00012453,-0.00002750,-0.00033610,-0. 00024717,-0.00002458,0.00061772,-0.00012531,-0.00018992,-0.00114366,-0 .00023501,0.00056816,0.00071951,0.00065512,0.00007482,0.00030341,-0.00 055901,-0.00027648,0.00032853,0.00094674,0.00001951,-0.00030899,0.0002 5395,-0.00062863,-0.00013731,0.00126759,0.00059151,-0.00026148,-0.0036 7892,-0.00018528,-0.00062838,0.00857745,0.00652963,-0.02436837,-0.0160 8351,0.05541424,-0.06585092,-0.25776070,0.01226077,-0.00496914,-0.0461 4796,0.00078397,0.00854380,0.00185674,-0.35388755,0.46420259,1.3376694 4,0.00000374,-0.00000474,0.00002900,-0.00003402,-0.00004128,-0.0000599 1,-0.00004448,-0.00002591,-0.00003636,0.00001367,-0.00005726,-0.000045 33,-0.00000265,-0.00001507,-0.00000506,-0.00257215,0.00044382,-0.00192 992,-0.00526978,-0.00274449,0.00278819,0.00650883,0.00049287,0.0017238 2,-0.00002058,-0.00001043,0.00001556,0.00000066,-0.00000173,-0.0000049 5,-0.04256942,-0.02133484,0.04861846,0.00575206,0.00066577,0.00114112, 0.00197293,-0.00030796,0.00078619,0.00020384,-0.00001073,-0.00055293,- 0.00003191,-0.00004186,0.00003557,-0.00001468,0.00001032,-0.00001699,0 .00002180,0.00001696,0.00006251,0.00001136,-0.00002544,-0.00001981,0.0 0001530,0.00006959,0.00000346,0.00004258,0.00000575,0.00002637,0.00005 744,0.00006165,0.00003319,0.00000986,-0.00002326,-0.00003879,0.0000124 1,-0.00002937,-0.00006408,0.00000215,0.00007118,0.00000231,0.00000104, 0.00000195,0.00000555,0.00000103,-0.00000406,-0.00000578,-0.00000101,0 .00000106,0.00000266,0.00000174,-0.00000401,-0.00000485,-0.00000040,0. 00000150,-0.00000099,0.00000006,0.00000017,-0.00000363,-0.00000125,0.0 0000218,0.00000588,0.03543407,0.00000096,-0.00000403,-0.00000491,-0.00 001207,-0.00001134,-0.00001519,-0.00000906,-0.00002602,-0.00001789,-0. 00004609,0.00006389,0.00005116,0.00000378,0.00001332,0.00000914,-0.005 21453,-0.01069026,0.02712687,0.00286573,0.01183034,-0.01622130,0.00139 517,-0.00056858,-0.00581115,-0.00000317,0.00000602,-0.00000706,-0.0000 0046,0.00000028,0.00000126,-0.02171755,-0.11496521,0.11865016,0.000271 24,-0.00708848,0.00025421,-0.00005286,0.00122874,-0.00034328,-0.000073 08,-0.00010288,-0.00010913,-0.00000059,0.00000971,0.00000343,-0.000008 15,-0.00001492,-0.00001281,0.00002802,0.00001043,0.00002472,0.00000656 ,0.00002939,-0.00000144,-0.00002264,-0.00005086,-0.00000378,0.00002893 ,0.00005119,0.00001880,0.00004246,0.00003414,0.00000791,0.00000254,-0. 00001236,0.00000492,0.00000044,0.00000199,-0.00000022,-0.00000010,-0.0 0000276,0.00000110,0.00000114,-0.00000065,-0.00000373,-0.00000043,-0.0 0000027,0.00000182,0.00000011,-0.00000052,-0.00000073,-0.00000030,0.00 000054,0.00000111,0.00000008,0.00000005,-0.00000060,-0.00000048,0.0000 0125,0.00000099,0.00000052,-0.00000055,-0.00000151,0.02267785,0.119787 57,-0.00000170,-0.00001525,0.00001089,0.00002353,0.00003592,0.00003969 ,0.00000707,-0.00004505,-0.00002669,0.00007585,0.00001793,-0.00004126, -0.00000164,0.00000334,-0.00000684,-0.00126362,-0.00001238,0.00355016, 0.00232971,0.01251958,-0.01793976,0.00214514,-0.00328844,-0.00282538,- 0.00000643,0.00000470,-0.00002597,0.00000044,-0.00000106,-0.00000225,0 .04862229,0.11562711,-0.29357405,0.00094936,-0.00104280,0.00130973,0.0 0004665,0.00096758,0.00016205,-0.00006841,0.00000636,-0.00024127,-0.00 005954,-0.00000963,-0.00003306,-0.00001294,-0.00000315,0.00000279,0.00 002258,-0.00005094,-0.00003309,0.00001302,0.00008319,0.00000553,-0.000 03519,-0.00016107,-0.00002293,0.00004007,0.00011620,0.00006181,0.00008 900,0.00005746,0.00004655,0.00000751,-0.00000413,-0.00000754,-0.000003 50,-0.00000460,0.00001202,-0.00000011,-0.00000015,0.00000450,0.0000013 9,-0.00000138,-0.00000179,0.00000023,-0.00000241,0.00000010,-0.0000001 1,-0.00000099,0.00000002,0.00000069,-0.00000074,-0.00000228,-0.0000003 1,0.00000093,0.00000004,0.00000046,0.00000080,-0.00000263,-0.00000060, 0.00000105,0.00000262,-0.05314627,-0.12485259,0.30942814,-0.00000097,- 0.00001735,0.00012421,0.00002371,-0.00000332,0.00002137,-0.00006338,-0 .00004084,-0.00003348,-0.00049936,-0.00073375,-0.00003308,-0.00009208, -0.00010340,0.00007745,-0.00371174,-0.00461202,0.00094447,0.00596006,0 .00106888,0.00156325,-0.00147533,0.00265912,-0.00344930,0.00000081,-0. 00003568,-0.00001006,0.00000201,-0.00000446,-0.00001213,0.00653066,-0. 00003925,0.00231765,-0.03314308,-0.02333944,0.01815222,-0.00083787,-0. 00016631,0.00030512,0.00034842,0.00129084,0.00010581,0.00002397,-0.000 10746,0.00001039,0.00004940,0.00004879,0.00001942,-0.00007197,0.000007 41,-0.00005902,-0.00000091,-0.00002943,0.00000545,-0.00001408,-0.00001 985,0.00000551,0.00008399,0.00001423,0.00006141,-0.00012952,-0.0001983 9,0.00006189,0.00003291,0.00003692,-0.00000649,-0.00001296,-0.00004457 ,-0.00003284,-0.00000423,0.00006168,-0.00000275,-0.00000148,0.00000044 ,0.00002052,0.00000163,-0.00000755,-0.00001269,-0.00000157,0.00000127, 0.00000483,0.00000428,-0.00000654,-0.00001351,-0.00000200,0.00000259,0 .00000269,0.00000270,-0.00000426,-0.00001477,-0.00000335,0.00000567,0. 00001472,0.00080811,-0.00021864,0.00010528,0.02632093,0.00000478,0.000 04032,-0.00010752,-0.00004835,-0.00004455,-0.00006297,0.00002441,0.000 05551,0.00003621,-0.00072409,0.00033320,0.00060135,-0.00006747,0.00027 817,0.00014556,-0.00016526,0.00699471,-0.00003930,0.00056705,-0.002181 77,-0.00230239,-0.00283696,-0.01696329,0.01686572,-0.00000748,0.000004 98,0.00000678,-0.00000282,0.00000313,0.00000966,0.00039833,0.00046351, -0.00195589,-0.02126266,-0.28347035,0.13091685,-0.00004753,-0.00008385 ,0.00085600,0.00013843,-0.00089921,-0.00022478,-0.00005721,0.00008116, -0.00000987,-0.00002376,-0.00000028,-0.00002774,0.00004597,0.00006636, 0.00008232,-0.00002021,-0.00004397,-0.00001118,0.00002331,0.00009391,0 .00000080,-0.00008142,-0.00007917,-0.00005670,0.00006510,0.00014489,-0 .00005755,-0.00002251,-0.00000728,-0.00001288,0.00000572,0.00003136,0. 00002640,0.00000690,-0.00005391,0.00000315,0.00000159,0.00000160,-0.00 001079,-0.00000276,0.00000801,0.00000840,0.00000063,-0.00000088,-0.000 00374,-0.00000302,0.00000540,0.00000990,0.00000068,-0.00000267,-0.0000 0106,-0.00000281,0.00000137,0.00000946,0.00000347,-0.00000446,-0.00001 149,-0.00000783,0.00049487,0.00005243,0.02425032,0.29470279,0.00002234 ,0.00000303,-0.00000487,-0.00002749,-0.00004754,-0.00004178,-0.0000037 2,0.00002224,0.00001345,0.00050069,-0.00010509,-0.00060790,0.00002686, 0.00012153,0.00001538,0.00096617,0.02550896,-0.01053914,0.00143102,-0. 00431054,-0.00036179,-0.00202217,-0.01592257,0.01194833,-0.00001483,0. 00000991,0.00004047,-0.00000170,0.00000177,0.00000467,0.00262934,0.000 34831,-0.00598690,0.01694507,0.13649424,-0.13653961,-0.00014803,0.0003 6496,0.00095836,-0.00005969,-0.00018800,0.00003925,0.00003545,0.000072 18,0.00004668,0.00001227,0.00001740,-0.00004165,-0.00000219,0.00006463 ,0.00003240,-0.00000402,-0.00007625,0.00000428,0.00001168,0.00011945,0 .00002296,-0.00004913,-0.00007008,-0.00006678,0.00000302,0.00004974,-0 .00001192,-0.00000324,-0.00005960,-0.00000505,0.00000461,-0.00000580,- 0.00007494,0.00000346,0.00004516,-0.00000417,0.00000455,0.00000032,-0. 00000693,-0.00000144,0.00000070,0.00000242,-0.00000012,0.00000067,-0.0 0000085,-0.00000117,0.00000041,0.00000503,0.00000061,-0.00000071,-0.00 000340,-0.00000250,0.00000335,0.00000642,0.00000189,-0.00000227,-0.000 00572,0.00005185,0.00146808,0.00030129,-0.02001640,-0.14411718,0.14107 252,0.00005005,0.00007251,-0.00021877,-0.00122035,-0.00075417,0.003166 80,-0.00019586,-0.00144788,-0.00022260,-0.00096650,0.00064077,0.000062 83,0.00129890,0.00013064,-0.00142817,0.00007377,0.00000481,0.00007934, -0.00000663,0.00004916,-0.00003072,0.00014519,-0.00016194,0.00000647,- 0.00006815,0.00001837,-0.00009844,-0.00000470,0.00000345,0.00000898,-0 .00006816,-0.00001466,0.00007428,-0.00013429,0.00013351,0.00003601,-0. 00041456,0.00026304,-0.00067766,-0.00102701,-0.00073290,0.00217809,0.0 0241317,-0.01764777,0.00168392,-0.03919410,0.00078408,-0.01321058,0.00 446874,0.01597389,0.00064282,0.00079616,0.00201764,-0.00263825,0.00071 893,-0.00017130,-0.00111991,-0.00030082,0.00053429,-0.00489597,0.00041 931,-0.00007064,0.00004357,-0.00016912,-0.00001492,0.00017686,-0.00002 749,0.00011065,0.00008770,0.00003969,-0.00018563,0.00005330,0.00000979 ,0.00000854,-0.00000518,-0.00000479,0.00001237,0.00000938,-0.00000131, 0.00000013,-0.00000584,-0.00000369,0.00000903,0.00001232,-0.00000176,- 0.00000278,0.00000227,-0.00000701,-0.00000517,0.00001317,0.00000504,-0 .00000400,-0.00001117,0.00000107,0.00000759,-0.00000460,-0.00010021,0. 00005793,-0.00002002,0.03358351,0.00000666,0.00000699,0.00005462,-0.00 053284,0.00151032,-0.00047968,-0.00015115,-0.00053103,0.00002765,0.003 12031,0.00065265,0.00377066,-0.00020083,0.00127395,-0.00018622,0.00005 124,-0.00001649,0.00008047,-0.00002566,0.00000233,-0.00000146,0.000029 49,-0.00000685,0.00007098,-0.00001304,-0.00006713,0.00021688,0.0000052 3,-0.00000606,-0.00001578,-0.00005012,-0.00000471,0.00003655,-0.000031 59,0.00006365,-0.00004909,0.00006321,0.00007698,-0.00027685,0.00001009 ,-0.00292875,0.00041231,0.00059198,-0.00926979,0.00001915,-0.00051439, -0.35067073,-0.01011663,-0.00326669,-0.01276867,-0.00386951,0.00169519 ,-0.00101434,0.00193887,0.00065165,0.00118113,0.00047780,-0.00124203,0 .00046078,-0.00181777,-0.00022562,-0.00010554,0.00021771,0.00008851,-0 .00003038,-0.00014462,0.00008925,-0.00015766,-0.00034944,-0.00004237,0 .00040615,-0.00000523,-0.00000330,0.00000923,0.00002041,0.00000646,-0. 00001425,-0.00002388,-0.00000189,0.00000550,0.00001334,0.00000609,-0.0 0001803,-0.00001721,0.00000136,0.00000609,-0.00000654,0.00000444,0.000 00436,-0.00000944,-0.00000655,0.00000697,0.00001966,-0.00000237,-0.000 00065,0.00000242,-0.00000203,0.00002067,-0.00000216,-0.00007860,0.3723 6225,-0.00007486,0.00010186,-0.00019398,0.00320474,-0.00089712,-0.0003 9069,-0.00067321,-0.00124048,-0.00006032,-0.00018116,0.00114624,-0.000 68596,-0.00146839,0.00104936,-0.00424322,-0.00005349,0.00000760,-0.000 18054,-0.00001048,-0.00006628,0.00004313,-0.00005244,-0.00003568,-0.00 005862,0.00003208,-0.00000796,0.00002435,-0.00000265,0.00000444,0.0000 1145,0.00002840,0.00002184,-0.00008141,0.00002379,0.00001051,0.0002115 0,0.00015048,0.00010671,0.00062144,0.00165025,-0.00154769,-0.00032701, 0.00257591,-0.01679880,0.00320917,-0.01299380,-0.01477819,-0.04614370, 0.00079615,0.02094688,0.00528433,-0.00390837,0.00239070,-0.00120207,-0 .00174966,-0.00033505,-0.00054293,-0.00380968,-0.00156580,0.00011226,0 .00027896,0.00029619,-0.00046741,-0.00013121,-0.00013773,0.00002698,0. 00008491,0.00001219,-0.00013573,0.00000597,0.00004476,0.00002212,-0.00 000272,0.00000672,-0.00002287,-0.00000206,0.00000477,0.00000740,0.0000 0110,0.00000177,-0.00000238,-0.00000378,0.00000154,0.00001311,0.000003 63,-0.00000137,-0.00000769,-0.00000464,0.00000661,0.00001926,0.0000035 1,-0.00000561,-0.00001406,0.00000942,0.00000531,-0.00000704,-0.0000205 9,0.00003660,0.00003476,0.01613982,0.01007523,0.04493157,0.00014833,0. 00034996,0.00003992,-0.00039068,0.00044537,0.00242473,0.00003246,-0.00 035527,-0.00067305,-0.00026301,-0.00002230,-0.00000972,0.00006438,-0.0 0006354,0.00010734,0.00002017,0.00005331,-0.00004678,-0.00004012,-0.00 000060,0.00000087,-0.00009592,-0.00001925,-0.00002786,0.00017606,-0.00 008370,-0.00095132,-0.00000383,0.00000380,0.00000975,0.00001718,-0.000 02689,-0.00010263,-0.00003261,0.00005183,0.00003462,-0.00018971,-0.000 55392,0.00034874,0.00215805,0.00033906,-0.00196865,0.00087096,-0.00326 020,0.00369983,0.00102175,0.00021066,-0.00202377,0.00274393,-0.0043026 6,-0.00441900,-0.16723081,0.10003942,-0.11234896,-0.01373814,0.0004451 1,-0.01141693,-0.00000695,0.00450536,-0.00553815,-0.00145163,0.0014169 0,-0.00186129,-0.00104360,-0.00051967,0.00111823,-0.00011736,0.0003076 4,0.00020418,0.00005523,-0.00066322,0.00023631,0.00003379,0.00001604,- 0.00000643,-0.00000592,0.00001526,0.00002082,-0.00000151,-0.00000236,- 0.00001852,-0.00000466,0.00001893,0.00001272,-0.00000422,-0.00000629,0 .00001096,-0.00000353,-0.00001467,0.00000688,0.00000493,-0.00000405,-0 .00001258,-0.00001463,-0.00000084,-0.00000327,0.00000835,0.00000188,0. 00000421,0.00001180,-0.00002262,-0.00002173,0.17692177,0.00006230,0.00 002839,-0.00006580,-0.00055582,0.00341884,0.00015634,-0.00024281,0.000 39148,-0.00065907,0.00012105,0.00004078,0.00019287,0.00002741,0.000055 61,-0.00012674,0.00000316,0.00002055,-0.00003896,-0.00001612,-0.000003 64,0.00000986,0.00003567,-0.00002713,-0.00003548,0.00003314,0.00004748 ,-0.00014545,-0.00000449,0.00000480,0.00001377,-0.00000376,-0.00002294 ,-0.00001340,-0.00001028,0.00002785,0.00003421,-0.00007526,0.00000389, -0.00003684,0.00008743,-0.00013667,0.00014978,-0.00089951,-0.00095127, -0.00105275,0.00006660,-0.00531241,-0.00035096,0.02227022,-0.01141994, 0.01864714,0.09059386,-0.11898733,0.07402502,-0.01070431,0.01141810,-0 .00749026,-0.00281100,0.00024121,-0.00333539,-0.00003499,0.00011708,-0 .00020893,-0.00007781,-0.00000451,0.00011741,-0.00007673,0.00009829,0. 00019289,0.00000096,-0.00025288,0.00001186,0.00001277,-0.00000660,-0.0 0002430,-0.00000612,0.00000992,0.00002098,0.00000178,-0.00000487,-0.00 001054,-0.00000491,0.00001308,0.00001547,-0.00000075,-0.00000381,0.000 00141,-0.00000332,0.00000097,0.00001205,0.00000545,-0.00000621,-0.0000 1721,0.00000572,0.00000209,-0.00000261,-0.00000432,0.00000628,0.000002 29,0.00049802,-0.00050816,0.00112701,-0.09829616,0.12173168,-0.0001983 3,-0.00038950,0.00021930,0.00176172,-0.00006275,-0.00151690,-0.0002824 5,0.00078507,0.00031145,0.00032073,0.00000127,0.00031415,-0.00008705,0 .00008566,-0.00023764,-0.00002971,-0.00009006,0.00017455,0.00003182,0. 00005316,-0.00002622,0.00000428,0.00004481,0.00018172,-0.00024109,-0.0 0011458,0.00137615,0.00001988,-0.00002411,-0.00005937,-0.00002124,0.00 010744,0.00012750,0.00004087,-0.00015960,-0.00012071,0.00043584,0.0005 8432,-0.00035757,-0.00275856,-0.00024263,0.00114156,-0.00050608,0.0014 4262,-0.00372933,0.00020049,-0.00037124,0.00425439,-0.00305435,0.00262 542,0.00347826,-0.11719858,0.07416462,-0.13226596,-0.00961794,0.007875 44,-0.00994867,-0.00429075,-0.00486028,0.00234391,0.00146345,-0.001563 75,0.00237071,0.00120035,0.00047482,-0.00136961,0.00030235,-0.00064778 ,-0.00092686,-0.00009681,0.00153395,-0.00025044,-0.00005994,0.00001410 ,0.00009559,0.00002650,-0.00005143,-0.00009295,-0.00000537,0.00001776, 0.00005460,0.00002335,-0.00006429,-0.00007064,0.00000430,0.00002299,-0 .00001303,0.00001845,0.00001000,-0.00005347,-0.00002499,0.00002732,0.0 0007576,0.00000536,0.00000484,0.00001524,-0.00000597,-0.00000915,-0.00 001035,-0.00007239,-0.00013031,0.00016548,0.13301433,-0.08115211,0.134 46351,0.00345498,0.00008785,0.00227841,-0.00009144,0.00006119,-0.00012 280,-0.00158780,-0.00063620,0.00030324,0.00291638,0.00058882,0.0022464 4,-0.00016381,0.00061886,0.00066742,0.00001851,-0.00005578,-0.00007950 ,0.00004017,-0.00009712,0.00007787,0.00016666,-0.00017177,-0.00020624, -0.00388618,0.00056434,-0.00126546,-0.00000090,-0.00000225,-0.00000741 ,-0.00000208,-0.00002840,-0.00000846,-0.00002262,0.00006975,-0.0000984 6,0.00044824,0.00008999,-0.00095075,0.00285581,0.00690373,-0.00589639, 0.00080282,-0.00312121,0.00068113,0.00073338,0.00060895,-0.00045223,-0 .00022180,0.00046037,0.00050383,-0.00084628,0.00006644,-0.00018391,0.0 0066471,-0.00137971,0.00030667,0.00086172,0.00144628,-0.00017619,-0.03 780111,-0.00224519,0.00872083,0.00703402,-0.00963788,0.00002788,0.0004 6261,-0.00085322,0.00028888,0.00041365,0.00045745,0.00005147,0.0000874 0,0.00000475,-0.00006878,0.00004534,-0.00002381,0.00003033,0.00000294, -0.00000551,-0.00001022,0.00000661,-0.00000425,0.00000384,0.00000499,0 .00001863,-0.00002408,-0.00005638,0.00000532,0.00002087,-0.00000368,0. 00000338,0.00000179,0.00000038,-0.00000389,-0.00000644,0.00001953,-0.0 0000616,0.00000821,-0.00004986,0.00001571,-0.00002426,0.00023516,0.000 00707,-0.00026151,0.02464039,-0.00056337,0.00022308,0.00055220,0.00009 049,0.00030541,0.00021039,-0.00171087,-0.00392872,0.00143443,-0.000142 60,0.00049141,-0.00137630,0.00022235,-0.00007746,0.00017878,0.00000042 ,0.00004797,-0.00003708,-0.00001172,0.00000425,0.00000235,0.00014355,0 .00006758,-0.00009909,0.00078951,0.00087050,-0.00211831,-0.00000289,0. 00000110,0.00000678,0.00000128,-0.00002735,-0.00003701,0.00000320,-0.0 0000203,0.00007648,-0.00038269,-0.00019227,-0.00005450,-0.00048745,-0. 00517452,0.00162349,-0.00047618,-0.00014363,-0.00050139,-0.00021500,0. 00007823,-0.00000670,0.00020213,-0.00062619,-0.00013180,0.00006996,0.0 0111892,-0.00013537,-0.00078861,-0.00173355,-0.00085881,0.00243049,0.0 0240926,0.00286347,-0.00515705,-0.35038960,-0.03697397,-0.00016149,-0. 01219487,-0.00163322,0.00007123,-0.00046621,-0.00029579,-0.00016882,0. 00057978,0.00039459,0.00002804,-0.00005900,-0.00016521,-0.00001636,-0. 00005526,0.00006664,0.00000688,-0.00002372,-0.00002203,-0.00000517,0.0 0000207,0.00001962,0.00000511,0.00001470,-0.00003353,-0.00000852,0.000 05478,0.00003015,0.00000535,-0.00000426,-0.00001406,-0.00000070,0.0000 0074,-0.00000340,-0.00001593,0.00001812,0.00000479,0.00002320,0.000036 85,0.00001853,-0.00004396,-0.00002549,0.00010399,0.00602920,0.36836909 ,0.00229020,0.00063457,-0.00253163,0.00021056,0.00010282,0.00010749,0. 00228067,0.00297966,0.00159206,0.00151712,-0.00554530,-0.00535655,0.00 056686,0.00035391,0.00027585,0.00003309,0.00007500,0.00000488,0.000023 85,0.00004016,-0.00002840,0.00001071,0.00027763,0.00000369,-0.00172865 ,-0.00023469,0.00060125,0.00000336,-0.00000679,-0.00001449,-0.00002562 ,-0.00000326,-0.00004342,-0.00008079,-0.00013273,0.00012180,-0.0002050 3,-0.00000918,0.00008363,-0.00126282,-0.02382458,0.00243441,0.00079382 ,-0.00052072,0.00120984,-0.00003808,0.00019089,-0.00022514,-0.00012341 ,0.00013086,0.00005607,-0.00022568,-0.00032006,0.00011781,0.00108041,0 .00066991,0.00080771,-0.00461667,-0.00239718,-0.00548204,0.00297375,-0 .03624460,-0.05677913,0.00217453,0.02543043,0.00431396,0.00037166,0.00 135746,-0.00053520,0.00039259,0.00021199,0.00010433,-0.00004644,-0.000 03212,0.00021054,0.00002848,0.00004709,-0.00005246,-0.00000716,-0.0000 0939,0.00003805,0.00001462,-0.00001596,-0.00004189,-0.00000663,-0.0000 3043,0.00003658,0.00000672,0.00000468,-0.00011633,-0.00000907,0.000002 75,0.00002863,-0.00000059,0.00000183,-0.00000354,-0.00004688,0.0000478 0,0.00001563,0.00011466,0.00005503,0.00015623,0.00007447,0.00003551,-0 .00004785,-0.00690573,0.03692592,0.05971061,-0.00220657,-0.00497022,0. 00239251,0.00001354,0.00005250,0.00002734,-0.00006767,0.00002730,-0.00 004676,0.00007752,-0.00022842,0.00002830,-0.00002026,0.00003837,-0.000 01796,-0.00000333,0.00001327,-0.00000791,-0.00000467,0.00000741,0.0000 0193,0.00000692,-0.00001221,-0.00001336,0.00527401,0.00098095,0.001314 81,-0.00002272,-0.00000494,-0.00001424,0.00000196,-0.00000759,-0.00000 277,0.00000034,-0.00000165,0.00001157,0.00002292,-0.00002083,-0.000053 67,0.00025736,-0.00000718,-0.00034678,-0.00001221,-0.00016942,0.000220 65,-0.00001403,0.00002558,0.00000031,0.00004989,-0.00009663,-0.0000185 0,-0.00002515,0.00017740,-0.00002947,0.00011954,-0.00030387,0.00005089 ,-0.00002245,0.00021542,0.00006142,0.00123792,-0.00016433,0.00095056,0 .00250212,0.00072716,0.00164523,-0.03574480,-0.04278141,0.03508935,0.0 0154613,0.00203010,-0.00261234,-0.00184192,-0.00029822,-0.00065086,-0. 00014229,0.00010744,0.00010265,-0.00036557,0.00004654,0.00000277,0.000 03536,-0.00006898,0.00002905,0.00012680,0.00001604,-0.00003772,-0.0000 4476,0.00007733,0.00007008,0.00007739,0.00000943,0.00003380,0.00000109 ,0.00000030,-0.00000036,0.00000398,-0.00000149,0.00000372,0.00000148,0 .00000185,0.00000068,-0.00001141,-0.00001002,0.00001839,-0.00075413,0. 00007988,-0.00030504,0.02906463,0.00147862,0.00719901,-0.00521827,-0.0 0005646,-0.00009289,-0.00007887,0.00008316,0.00006386,0.00006278,0.000 05404,-0.00006507,-0.00011709,0.00001584,0.00005463,0.00001048,0.00000 549,-0.00000975,-0.00001619,0.00001075,-0.00002468,0.00000835,0.000011 20,-0.00000113,-0.00002070,-0.00012201,-0.00556359,0.00047241,-0.00001 728,0.00001429,0.00007020,-0.00000090,-0.00000161,0.00000045,-0.000005 47,0.00002978,0.00001180,-0.00003287,-0.00000783,0.00004006,-0.0001329 9,-0.00002142,-0.00000491,0.00012423,0.00002187,0.00009617,-0.00001727 ,-0.00002122,-0.00003995,0.00000771,0.00010753,0.00006841,0.00000935,- 0.00019961,0.00004107,0.00006057,0.00036665,0.00007533,-0.00017557,-0. 00022922,-0.00019997,-0.00019123,0.00069822,0.00073979,0.00138653,-0.0 0139304,-0.00524167,-0.04184311,-0.26323103,0.14316138,-0.00503593,-0. 00658871,0.01788603,-0.00014913,0.00021745,0.00044286,0.00001150,-0.00 050315,0.00048871,0.00004026,0.00037644,-0.00017737,-0.00004839,0.0000 8736,0.00010778,-0.00000146,0.00005268,0.00001834,0.00005213,-0.000069 21,-0.00009327,0.00001123,0.00002613,-0.00008497,-0.00000173,-0.000000 04,-0.00000015,-0.00000231,0.00000482,-0.00000083,0.00000373,-0.000005 93,0.00000044,0.00000238,0.00000594,-0.00002121,0.00011830,0.00019278, -0.00018624,0.04434105,0.26783014,0.00186106,0.01820907,-0.00855588,0. 00000708,0.00003653,0.00002113,-0.00007734,-0.00000347,-0.00014005,0.0 0020394,0.00024957,-0.00070585,0.00006921,0.00002151,0.00019980,0.0000 0369,0.00000165,-0.00001612,-0.00000205,-0.00000932,0.00000432,0.00001 188,-0.00001020,-0.00000985,0.00139278,-0.00399182,0.00102571,-0.00001 204,0.00000756,0.00001903,0.00000061,-0.00000492,-0.00000888,-0.000004 68,0.00001824,0.00001585,-0.00000940,0.00002578,-0.00000631,0.00004675 ,-0.00051502,0.00018688,-0.00010238,-0.00002183,0.00002467,-0.00001378 ,0.00002089,0.00000752,0.00003610,-0.00005405,-0.00001566,-0.00001188, 0.00013604,-0.00004073,-0.00001261,-0.00025606,-0.00003024,0.00013878, 0.00019530,0.00018385,0.00013738,0.00169584,0.00087247,0.00213347,-0.0 0198734,-0.00488413,0.03543299,0.14427349,-0.14740732,-0.00297265,-0.0 0627497,0.01082580,-0.00053767,0.00108557,-0.00023067,0.00022799,-0.00 122241,-0.00070199,-0.00010081,0.00025849,-0.00003052,0.00001283,-0.00 005548,-0.00000595,0.00003021,0.00013622,-0.00003156,-0.00001381,0.000 01048,0.00004834,0.00001790,0.00003185,0.00000596,0.00000043,-0.000000 24,-0.00000122,-0.00000303,0.00000722,0.00000160,0.00000778,0.00001039 ,0.00000803,-0.00000680,-0.00000353,0.00001668,-0.00002833,0.00010678, -0.00051513,-0.03834730,-0.15122055,0.15200434,-0.00019845,-0.00000387 ,0.00004737,-0.00002298,-0.00003119,-0.00002849,0.00001843,0.00001609, 0.00002401,0.00000968,-0.00003071,0.00000210,0.00000697,0.00001231,-0. 00000649,0.00000042,-0.00000151,-0.00000646,0.00000143,-0.00000541,0.0 0000065,-0.00000110,0.00000054,-0.00000568,-0.00011730,-0.00004878,0.0 0012688,-0.00018282,-0.00005383,0.00007757,-0.00000005,-0.00000048,0.0 0000168,-0.00000185,0.00000572,0.00000553,-0.00000007,-0.00000045,0.00 001494,-0.00005266,0.00002971,-0.00004806,0.00004911,-0.00001113,0.000 03058,-0.00000384,-0.00000156,-0.00001327,0.00000420,0.00003769,0.0000 2769,0.00000053,-0.00006297,0.00001344,0.00001818,0.00011631,0.0000255 9,-0.00005279,-0.00007005,-0.00006709,0.00005224,-0.00005466,0.0001030 0,0.00016832,0.00002774,-0.00009654,-0.00002051,0.00005279,0.00005555, -0.00307268,-0.00031395,-0.00111521,0.00320584,-0.00422289,-0.00058286 ,-0.04266698,0.03869106,0.00960644,0.00251337,0.00825631,0.00063822,0. 00679140,0.00088711,0.00304786,-0.00075246,-0.00018284,0.00006253,0.00 588386,-0.00010948,0.00211558,0.00038828,0.00044830,0.00004798,0.00000 008,0.00000019,-0.00000005,0.00000059,0.00000108,0.00000097,0.00000415 ,-0.00000324,-0.00000032,0.00000242,0.00000195,-0.00000959,-0.00002034 ,0.00000241,-0.00001223,0.00094210,0.00003703,0.00052667,0.03172234,-0 .00011738,0.00034388,0.00030152,-0.00002100,-0.00003438,-0.00003046,0. 00003878,0.00003127,0.00004072,0.00000936,-0.00001664,-0.00000034,0.00 000342,0.00000707,-0.00000346,0.00000218,0.00000014,-0.00000703,0.0000 0378,-0.00000457,0.00000168,0.00000188,-0.00000025,-0.00000639,-0.0001 7816,0.00006187,0.00041576,0.00001612,-0.00002231,-0.00014200,-0.00000 048,-0.00000226,0.00000191,-0.00000240,0.00000593,0.00000643,-0.000007 11,-0.00000160,0.00001536,-0.00004276,0.00001073,-0.00003962,0.0000555 1,0.00000470,0.00004097,-0.00000312,-0.00000764,-0.00001519,0.00000053 ,0.00004114,0.00002736,0.00000260,-0.00008315,0.00001805,0.00002831,0. 00015806,0.00003465,-0.00008580,-0.00010304,-0.00009693,-0.00001139,0. 00000303,0.00014941,0.00013128,0.00007833,-0.00036073,0.00005279,-0.00 017069,-0.00063671,0.00007921,-0.00031747,-0.00147683,0.00288906,-0.01 456140,-0.00489468,0.03869621,-0.33873409,-0.03344294,0.00069697,-0.00 691567,0.00110208,0.00098569,0.00170641,-0.00148163,-0.00020112,0.0005 0473,0.00034649,-0.00027648,-0.00025018,0.00379254,0.00006615,-0.00035 046,0.00011994,-0.00000050,0.00000014,-0.00000025,-0.00000121,0.000001 02,0.00000068,0.00000145,-0.00000269,0.00000145,0.00000160,0.00000202, -0.00001012,0.00000422,0.00000832,-0.00002598,0.00018844,0.00057899,-0 .00095687,-0.04261709,0.35810762,0.00005468,-0.00015204,-0.00021172,0. 00006555,0.00010352,0.00009235,-0.00010164,-0.00007480,-0.00009907,-0. 00004179,0.00003522,0.00003936,-0.00001318,-0.00002350,-0.00000720,-0. 00000880,0.00000286,0.00002507,-0.00001362,0.00002127,-0.00000838,-0.0 0001668,0.00000375,0.00002655,-0.00001819,-0.00013803,0.00012535,0.000 04664,0.00016526,-0.00042576,0.00000182,0.00000682,-0.00000278,0.00000 782,-0.00002724,-0.00002183,0.00003855,0.00000376,-0.00003737,0.000103 90,-0.00002255,0.00009275,-0.00015449,-0.00002461,-0.00011034,0.000014 01,0.00002139,0.00004518,-0.00000916,-0.00012115,-0.00008368,-0.000009 34,0.00023004,-0.00004789,-0.00007542,-0.00043042,-0.00009010,0.000224 40,0.00027541,0.00025362,0.00002032,0.00007393,-0.00018179,-0.00005306 ,-0.00016385,0.00029034,0.00017112,0.00050841,-0.00086587,-0.00103227, -0.00032186,0.00062769,-0.00364877,0.02351999,0.00827517,0.00954317,-0 .03200565,-0.06160684,0.00372032,-0.02973011,0.00011524,0.00305936,-0. 00118613,-0.00428763,0.00002930,0.00027079,-0.00098285,0.00223621,0.00 272533,-0.00368451,0.00021574,-0.00152997,0.00016790,0.00000227,-0.000 00040,0.00000081,0.00000551,-0.00000397,-0.00000124,-0.00000482,0.0000 0760,-0.00000423,-0.00000318,-0.00000641,0.00002615,-0.00000867,-0.000 00142,0.00002350,0.00045842,-0.00114440,-0.00214452,-0.01313163,0.0377 9646,0.06350729,0.00000758,0.00002625,0.00001350,0.00000298,0.00000620 ,0.00000556,-0.00001179,-0.00000781,-0.00000863,-0.00000648,0.00000362 ,0.00000527,0.00000062,-0.00000189,-0.00000178,-0.00000175,0.00000005, 0.00000234,-0.00000218,0.00000238,-0.00000165,-0.00000331,0.00000107,0 .00000293,-0.00026544,0.00006286,0.00008972,0.00045470,-0.00000027,0.0 0015532,0.00000027,0.00000116,0.00000042,0.00000094,-0.00000373,-0.000 00219,0.00000836,0.00000028,-0.00000393,0.00001259,-0.00000440,0.00001 209,-0.00001242,-0.00000178,-0.00000843,0.00000157,0.00000169,0.000003 81,-0.00000002,-0.00000577,-0.00000416,-0.00000167,0.00001490,-0.00000 329,-0.00000834,-0.00003054,-0.00000656,0.00002255,0.00002158,0.000021 27,0.00000912,0.00001929,0.00000092,-0.00004203,-0.00005534,0.00000365 ,-0.00000178,-0.00000993,0.00000545,0.00033712,-0.00041049,0.00010864, 0.00684157,0.00150702,0.00295396,0.00261000,-0.00542535,0.00558703,-0. 04360130,-0.02209586,0.03409218,0.00348969,0.00303942,-0.00326236,0.00 562894,0.00142483,0.00143411,-0.00072878,0.00020860,-0.00004381,-0.003 58018,-0.00033807,-0.00129233,0.00000056,0.00000003,0.00000016,0.00000 133,-0.00000040,0.00000017,0.00000056,0.00000035,-0.00000059,0.0000008 5,-0.00000015,0.00000052,-0.00000124,0.00000078,-0.00000017,-0.0000055 1,0.00000698,0.00000327,-0.00400232,-0.00051039,-0.00127448,0.03324068 ,0.00000471,-0.00002135,-0.00002089,0.00000214,0.00000259,0.00000293,- 0.00000123,-0.00000097,-0.00000149,-0.00000133,0.00000071,-0.00000181, 0.00000061,0.00000040,0.00000054,-0.00000050,-0.00000047,0.00000145,-0 .00000051,0.00000027,-0.00000013,-0.00000014,0.00000033,0.00000126,0.0 0004992,-0.00005099,-0.00027975,0.00017542,0.00002384,-0.00052866,0.00 000011,0.00000068,-0.00000057,0.00000037,-0.00000053,-0.00000126,0.000 00126,0.,-0.00000287,0.00000638,0.00000271,0.00000541,-0.00000519,0.00 000181,-0.00000239,-0.00000083,-0.00000005,0.00000137,-0.00000015,-0.0 0000354,-0.00000360,-0.00000014,0.00000568,-0.00000117,-0.00000114,-0. 00001019,-0.00000136,0.00000373,0.00000565,0.00000497,0.00001027,-0.00 000452,-0.00003651,0.00000120,0.00003936,-0.00000033,-0.00000225,0.000 03635,0.00004731,0.00003691,0.00056900,-0.00026840,0.00139989,-0.00022 276,-0.00265984,0.00194001,0.01116604,-0.01083062,-0.02194635,-0.17713 300,0.14214856,-0.00430497,-0.01415185,0.02391567,0.00165870,-0.004917 48,-0.00252777,0.00014335,-0.00026962,-0.00074266,-0.00081215,0.000620 92,0.00147656,0.00000010,-0.00000005,0.00000007,0.00000023,0.00000004, -0.00000014,0.00000007,0.00000028,-0.00000026,-0.00000036,-0.00000018, 0.00000106,-0.00000022,-0.00000060,0.00000095,0.00000102,-0.00000998,- 0.00001918,-0.00051379,0.00081459,0.00010879,0.02248078,0.18412429,0.0 0001402,-0.00006439,-0.00005748,-0.00002764,-0.00004063,-0.00003703,0. 00003205,0.00002441,0.00003150,0.00001635,-0.00002226,-0.00001155,0.00 000499,0.00001158,0.00000620,0.00000331,-0.00000183,-0.00001139,0.0000 0505,-0.00001038,0.00000406,0.00000848,-0.00000196,-0.00001261,0.00006 821,-0.00022533,-0.00049935,0.00009267,0.00017398,0.00004493,-0.000000 56,-0.00000289,0.00000024,-0.00000305,0.00001328,0.00000944,-0.0000179 2,-0.00000223,0.00001324,-0.00003631,0.00002792,-0.00003701,0.00006159 ,0.00000018,0.00003751,-0.00000440,-0.00000458,-0.00001775,0.00000435, 0.00004915,0.00003553,0.00000213,-0.00008543,0.00001665,0.00002465,0.0 0015627,0.00003168,-0.00007454,-0.00009770,-0.00008718,0.00001240,-0.0 0007792,0.00002466,0.00003716,0.00012456,-0.00011658,0.00003508,-0.000 02167,-0.00007872,-0.00001965,0.00140916,-0.00005211,0.00290766,-0.003 16901,-0.00286677,0.00283530,0.01911308,-0.01540032,0.03396508,0.14331 043,-0.22882982,-0.00045323,-0.00634712,0.00718185,0.00139772,-0.00157 701,0.00100513,-0.00007889,-0.00085033,-0.00007196,-0.00111946,-0.0003 7987,0.00068767,-0.00000081,0.00000012,-0.00000034,-0.00000186,0.00000 188,0.00000050,0.00000273,-0.00000309,0.00000138,0.00000224,0.00000266 ,-0.00001103,-0.00000388,-0.00000138,0.00000052,-0.00000027,-0.0000005 7,-0.00001761,-0.00125038,-0.00009254,0.00071188,-0.03825722,-0.151115 54,0.23803631,0.00003754,0.00002956,0.00004511,0.00000185,0.00000625,0 .00000515,-0.00002042,-0.00001501,-0.00001795,-0.00001177,-0.00000677, 0.00000717,-0.00000041,-0.00000117,-0.00000655,-0.00000158,-0.00000133 ,0.00000164,-0.00000299,0.00000060,-0.00000180,-0.00000457,0.00000050, 0.00000198,0.00006855,-0.00000631,0.00004203,0.00045198,0.00011001,0.0 0012725,0.00000030,0.00000177,0.00000065,0.00000101,-0.00000204,-0.000 00197,0.00000902,0.00000218,-0.00000195,0.00000920,0.00000244,0.000012 62,-0.00001522,-0.00000164,-0.00000801,-0.00000115,0.00000123,0.000004 34,0.00000288,-0.00000913,-0.00000500,-0.00000006,0.00001960,-0.000003 40,-0.00001214,-0.00003661,-0.00000918,0.00003518,0.00003243,0.0000323 7,0.00000483,0.00001521,-0.00002055,-0.00001776,0.00000490,0.00002312, -0.00024063,0.00001830,0.00007123,0.00006074,0.00036123,-0.00014416,0. 00695386,0.00088424,0.00312470,-0.00063439,-0.00017493,0.00010105,0.00 564774,-0.00008298,0.00214594,0.00360459,-0.00473732,-0.00028348,-0.04 402874,0.03816514,0.01009336,0.00307362,0.00791404,0.00066988,-0.00354 974,-0.00058419,-0.00122432,0.00000066,0.00000008,0.00000027,0.0000014 0,-0.00000025,0.00000009,0.00000074,0.00000014,-0.00000096,0.,-0.00000 039,0.00000122,0.00000681,0.00000187,0.00000613,0.00001155,-0.00000300 ,-0.00000158,-0.00104780,-0.00008305,-0.00028700,0.00055100,-0.0002136 9,0.00005992,0.03316396,0.00000372,-0.00004153,-0.00001738,-0.00001908 ,-0.00002846,-0.00002593,0.00002531,0.00001969,0.00002555,0.00001288,- 0.00000962,-0.00000935,0.00000331,0.00000576,0.00000453,0.00000230,-0. 00000030,-0.00000759,0.00000361,-0.00000574,0.00000241,0.00000513,-0.0 0000115,-0.00000794,0.00001787,-0.00002224,-0.00002727,-0.00006689,0.0 0021007,0.00038086,-0.00000044,-0.00000231,0.00000064,-0.00000215,0.00 000756,0.00000661,-0.00001134,-0.00000159,0.00001009,-0.00002984,0.000 00977,-0.00002850,0.00004487,0.00000135,0.00002823,-0.00000291,-0.0000 0417,-0.00001232,0.00000227,0.00003438,0.00002442,0.00000154,-0.000062 85,0.00001261,0.00001868,0.00011684,0.00002439,-0.00005774,-0.00007377 ,-0.00006738,-0.00000128,-0.00003933,0.00004426,0.00001735,0.00001600, -0.00004898,0.00003494,-0.00003170,-0.00018770,-0.00006684,-0.00023908 ,0.00034923,0.00088649,0.00140795,-0.00121573,-0.00013255,0.00064891,0 .00005487,-0.00031589,-0.00017462,0.00362395,0.00283717,-0.01333142,-0 .00532960,0.03782688,-0.34234359,-0.03987268,0.00054380,-0.00487372,0. 00106418,-0.00014241,0.00012376,-0.00095721,-0.00000056,0.00000012,-0. 00000028,-0.00000139,0.00000104,0.00000047,0.00000187,-0.00000228,0.00 000111,0.00000160,0.00000188,-0.00000821,-0.00000066,-0.00000018,-0.00 000303,0.00000176,0.00000235,0.00000607,-0.00008292,-0.00007401,-0.000 05454,0.00018770,-0.00067534,-0.00030138,-0.04109029,0.35871857,-0.000 00005,-0.00009972,-0.00002103,-0.00001942,-0.00003278,-0.00002802,0.00 004378,0.00003814,0.00004767,0.00001775,-0.00000077,-0.00001673,0.0000 0551,0.00000511,0.00000609,0.00000155,0.00000110,-0.00000554,0.0000038 0,-0.00000352,0.00000261,0.00000496,-0.00000037,-0.00000559,-0.0000088 1,0.00004997,0.00005763,0.00018758,-0.00031451,-0.00013550,-0.00000030 ,-0.00000272,0.00000007,-0.00000179,0.00000576,0.00000541,-0.00001153, -0.00000373,0.00000897,-0.00003869,0.00000602,-0.00004303,0.00006114,0 .00000179,0.00003942,-0.00000277,-0.00000596,-0.00001341,-0.00000328,0 .00004112,0.00002408,0.00000071,-0.00008606,0.00001758,0.00002825,0.00 016690,0.00003864,-0.00009428,-0.00011310,-0.00010696,-0.00000463,-0.0 0005738,0.00006217,0.00003469,0.00002969,-0.00009639,0.00009295,-0.000 10890,-0.00053833,-0.00001354,-0.00127727,0.00056234,0.00315124,-0.001 01239,-0.00445208,0.00006944,0.00023040,-0.00097983,0.00219549,0.00271 709,-0.00359985,-0.00306645,0.02482428,0.00627983,0.01021782,-0.041228 35,-0.06375121,0.00345114,-0.02861079,0.00077734,-0.00136817,0.0008515 3,0.00129008,-0.00000042,-0.00000006,-0.00000035,-0.00000128,0.0000008 9,0.00000035,0.00000281,-0.00000280,0.00000116,0.00000236,0.00000193,- 0.00001147,0.00000339,-0.00000376,-0.00001038,0.00000412,-0.00000636,0 .00001375,-0.00029148,-0.00008494,0.00006815,-0.00008547,0.00128052,0. 00040147,-0.01324101,0.04259560,0.06334922,0.00022429,-0.00019586,0.00 010365,-0.00003426,-0.00005016,-0.00004367,0.00001749,0.00001691,0.000 02249,0.00000066,-0.00004132,-0.00000198,0.00001264,0.00001056,-0.0000 0584,0.00000177,-0.00000431,-0.00000996,0.00000087,-0.00000926,-0.0000 0004,-0.00000573,-0.00000075,-0.00000776,-0.00025259,0.00069299,0.0003 2708,-0.00017161,0.00006651,-0.00000742,-0.00000034,-0.00000009,0.0000 0360,-0.00000275,0.00000892,0.00000677,0.00000762,0.00001068,0.0000233 8,-0.00006909,0.00001355,-0.00001815,0.00005796,0.00000670,0.00004459, -0.00001264,-0.00001173,-0.00001921,0.00000628,0.00005735,0.00003656,0 .00000173,-0.00010921,0.00002105,0.00002396,0.00020016,0.00004516,-0.0 0006388,-0.00010238,-0.00008971,0.00005785,0.00000065,0.00000196,-0.00 031761,-0.00010188,0.00010556,0.00007954,-0.00023135,-0.00014947,-0.00 329941,-0.00023144,-0.00066423,0.00466634,0.00239093,-0.00338237,0.005 47835,0.00143782,0.00156891,-0.00075636,0.00012281,-0.00018827,0.00687 920,0.00139497,0.00275227,0.00283694,-0.00508145,0.00581173,-0.0458231 6,-0.02350219,0.03392088,0.00034827,-0.00023374,0.00033412,0.00000026, 0.00000029,-0.00000006,0.00000004,0.00000166,0.00000112,0.00000552,-0. 00000446,-0.00000076,0.00000299,0.00000328,-0.00001534,0.00002068,0.00 000025,0.00003087,-0.00006721,-0.00003575,-0.00003274,0.00043255,0.000 20293,-0.00011205,-0.00094743,-0.00011245,-0.00024285,-0.00411038,-0.0 0045545,-0.00132777,0.03476973,-0.00000184,0.00077061,0.00017795,0.000 06614,0.00011184,0.00009678,-0.00012881,-0.00009690,-0.00012000,-0.000 03408,0.00004957,0.00001424,-0.00000982,-0.00001978,-0.00000791,-0.000 00857,0.00000135,0.00002357,-0.00001332,0.00001740,-0.00000596,-0.0000 1385,0.00000153,0.00002229,-0.00031019,0.00006871,0.00078968,0.0000287 1,-0.00025017,-0.00008608,0.00000193,0.00000679,-0.00000397,0.00000841 ,-0.00002243,-0.00002050,0.00001852,-0.00000007,-0.00003043,0.00007824 ,-0.00001296,0.00002214,-0.00013901,-0.00006876,-0.00012767,0.00002490 ,0.00003537,0.00004580,-0.00001402,-0.00012199,-0.00007794,-0.00001605 ,0.00025650,-0.00005417,-0.00009731,-0.00048911,-0.00011051,0.00027384 ,0.00031995,0.00029682,-0.00004971,-0.00000750,0.00010460,0.00022946,0 .00033444,-0.00106057,-0.00006604,-0.00000463,0.00016642,-0.00072441,- 0.00034326,0.00166703,-0.00436155,-0.01459805,0.02431700,0.00158246,-0 .00498235,-0.00232326,0.00017245,-0.00047084,-0.00077743,0.00139084,0. 00010510,-0.00286056,0.00210413,0.01128153,-0.01113211,-0.02313415,-0. 17584265,0.14221355,0.00011338,0.00065643,-0.00053600,0.00000205,-0.00 000029,0.00000098,0.00000548,-0.00000388,-0.00000170,-0.00000345,0.000 00684,-0.00000475,0.00000175,-0.00000578,0.00002300,0.00000770,0.00001 998,-0.00001228,-0.00001668,0.00010740,0.00006439,-0.00020197,-0.00081 651,0.00127946,-0.00011619,0.00005782,0.00007935,-0.00052362,0.0007141 3,0.00021053,0.02387275,0.18322943,0.00007520,0.00026617,-0.00005685,0 .00005301,0.00008141,0.00007334,-0.00006611,-0.00004040,-0.00004710,-0 .00002331,0.00005351,0.00002863,-0.00000920,-0.00001934,-0.00000345,-0 .00000768,0.00000267,0.00002070,-0.00001097,0.00001641,-0.00000534,-0. 00001359,0.00000353,0.00002055,0.00042010,-0.00210237,-0.00100187,0.00 001844,-0.00025906,-0.00013791,0.00000178,0.00000546,-0.00000312,0.000 00689,-0.00002095,-0.00001706,0.00001929,-0.00000390,-0.00002369,0.000 04769,-0.00000618,-0.00000947,-0.00008464,-0.00005388,-0.00008716,0.00 002016,0.00002433,0.00003432,-0.00002066,-0.00008394,-0.00006222,-0.00 001488,0.00016350,-0.00003498,-0.00005751,-0.00030547,-0.00006117,0.00 014506,0.00018226,0.00015840,-0.00003487,-0.00005735,0.00010936,0.0000 5329,0.00002370,-0.00057619,-0.00001256,0.00038555,0.00011140,-0.00069 447,0.00010432,-0.00064665,-0.00061592,-0.00318678,0.00791576,0.001490 70,-0.00169358,0.00081714,-0.00013764,-0.00079076,0.00001174,0.0027978 1,-0.00258975,-0.00246316,0.00317650,0.01790270,-0.01524314,0.03362084 ,0.14370911,-0.22862726,0.00018479,0.00091267,-0.00070579,0.00000190,- 0.00000030,0.00000075,0.00000471,-0.00000328,-0.00000105,-0.00000191,0 .00000481,-0.00000327,0.00000256,-0.00000405,0.00001386,0.00002972,0.0 0000443,-0.00004455,-0.00001713,0.00007498,0.00001748,0.00006305,-0.00 040472,0.00038192,-0.00024653,0.00004973,-0.00006324,-0.00132144,-0.00 007483,0.00076517,-0.03884585,-0.15227352,0.23943608,-0.00004081,0.000 11963,-0.00014172,0.00019097,0.00014655,0.00015352,0.00208657,0.002108 94,0.00177649,-0.00786126,-0.00271559,0.00091445,-0.00022938,-0.001831 28,0.00066133,-0.00007749,0.00047380,0.00058044,0.00005111,0.00023341, -0.00042590,0.00101866,0.00990811,0.00276182,-0.00003413,-0.00009424,- 0.00013117,0.00000333,-0.00000627,-0.00001697,0.00002102,0.00015392,-0 .00015784,0.00051194,-0.00086181,0.00158542,-0.06427948,-0.06640281,-0 .00997581,-0.00529711,-0.02803744,-0.00349591,0.00164023,0.00012301,0. 00073709,0.00004330,-0.00007092,-0.00028392,-0.00002848,-0.00005865,0. 00001838,-0.00013766,-0.00004495,0.00010343,0.00091859,0.00034365,0.00 057363,-0.00406367,-0.00190698,-0.00318819,0.00063498,-0.00051317,-0.0 0113736,-0.00005939,-0.00009409,0.00038317,0.00013203,-0.00004326,-0.0 0034254,-0.00004277,0.00024669,0.00011719,0.00000389,0.00001509,-0.000 00666,0.00000574,-0.00001691,-0.00001509,-0.00000341,0.00000348,0.0000 0779,0.00000572,-0.00001640,-0.00001506,0.00000050,0.00000849,-0.00001 000,-0.00000178,0.00000599,-0.00000159,-0.00000465,0.00000736,0.000019 77,-0.00010107,-0.00001958,0.00001094,-0.00004516,-0.00010097,-0.00012 831,0.00009816,0.00005562,0.00013643,0.00000553,0.00002206,0.00003583, -0.00034020,0.00018003,0.00073313,0.00000752,-0.00000983,0.00000578,-0 .00000108,-0.00000193,0.00000775,0.00000129,0.00000035,-0.00000315,0.0 0000167,-0.00000215,-0.00000141,-0.00000032,0.00000815,0.00000914,0.07 001639,0.00001000,0.00002901,-0.00003678,-0.00002912,0.00003406,0.0000 3310,0.00140405,-0.00342251,-0.00066706,-0.00027639,0.00085066,-0.0001 8113,0.00024308,0.00026375,0.00006492,0.00003786,0.00010518,0.00014553 ,-0.00034757,0.00107759,0.00203308,0.00012187,-0.00846865,-0.00324579, 0.00004864,0.00001824,-0.00014133,-0.00000010,0.00000051,0.00000262,0. 00027325,0.00003161,0.00011918,-0.00048776,0.00107420,-0.00023243,-0.0 6805426,-0.31837026,-0.03784905,-0.00053980,-0.00219627,0.00075135,-0. 00012066,0.00011913,-0.00010146,-0.00004917,-0.00006976,-0.00006239,0. 00011425,-0.00013002,0.00001366,0.00007276,0.00029355,-0.00012052,-0.0 0045436,-0.00056977,-0.00011689,0.00114962,0.00136344,0.00110562,0.000 08259,0.00034220,-0.00031948,0.00005173,-0.00004313,0.00026805,-0.0000 2108,0.00004015,0.00009878,-0.00001100,-0.00013113,0.00004401,0.000002 56,-0.00000573,-0.00002065,-0.00000159,-0.00000103,0.00001239,0.000001 97,-0.00000459,-0.00000517,-0.00000165,0.00000503,0.00000414,0.0000003 7,0.00000043,0.00000034,0.00000082,0.00000440,0.00000235,0.00000063,-0 .00000115,-0.00000370,-0.00007337,0.00002203,0.00002045,0.00000263,0.0 0003081,0.00009746,0.00000966,0.00001155,-0.00002068,-0.00001747,-0.00 001065,0.00002141,-0.00002095,0.00022853,-0.00006468,-0.00000733,0.000 00198,-0.00000148,-0.00000039,0.00000007,-0.00000181,-0.00000058,-0.00 000012,0.00000046,-0.00000043,0.00000043,-0.00000011,-0.00000135,0.000 00027,-0.00000150,0.07139113,0.33919491,-0.00002254,-0.00001123,0.0001 7040,0.00003385,-0.00001439,0.00001275,0.00040563,-0.00008482,-0.00000 531,0.00282175,0.00080068,0.00042634,0.00028007,0.00043163,0.00021834, 0.00133286,-0.00076907,-0.00269486,0.00003647,-0.00086323,0.00383213,- 0.00568277,-0.04186870,-0.01316440,0.00000965,-0.00006175,-0.00003590, 0.00000120,-0.00000426,-0.00000886,-0.00013400,-0.00107640,-0.00034654 ,-0.00098051,0.00459563,-0.00297079,-0.00647128,-0.02557470,-0.0525690 5,-0.00249641,0.00535787,0.00016432,-0.00000113,-0.00035174,0.00030515 ,0.00000830,-0.00000138,-0.00000292,-0.00004954,0.00003348,-0.00000779 ,-0.00001851,-0.00018107,0.00006087,0.00009577,0.00036773,-0.00002645, -0.00076798,-0.00013428,-0.00038580,0.00023714,0.00069825,-0.00033625, 0.00010586,-0.00007726,0.00007951,0.00002023,-0.00004752,-0.00005030,- 0.00001707,0.00006638,-0.00004026,-0.00001124,0.00001392,0.00004277,0. 00000447,-0.00000333,-0.00001969,-0.00000186,0.00000328,0.00000695,0.0 0000496,-0.00000625,-0.00001580,-0.00000374,-0.00000046,0.00000748,0.0 0000323,-0.00000784,-0.00002340,-0.00000260,0.00000444,0.00001266,0.00 001784,0.00008960,0.00004945,0.00003623,-0.00018066,-0.00002127,0.0000 0068,-0.00002197,-0.00004044,0.00000317,0.00000310,-0.00001094,0.00043 058,-0.00010649,-0.00021266,0.00000087,-0.00000197,-0.00000001,-0.0000 0018,-0.00000218,0.00000552,0.00000084,0.00000003,-0.00000149,0.000002 51,-0.00000157,-0.00000291,0.00000433,0.00000668,0.00000378,0.00425986 ,0.04114082,0.06356481,-0.00015826,-0.00011698,0.00000706,-0.00009516, -0.00005484,-0.00023854,0.00044310,0.00001553,0.00053937,0.00346344,0. 00151758,-0.00019401,0.00046370,0.00010855,0.00007784,-0.00003938,-0.0 0008087,0.00022114,0.00055194,0.00076505,0.00224086,0.00558072,-0.0065 6184,0.00860240,0.00017014,0.00002053,-0.00048218,-0.00000369,0.000004 76,0.00001372,-0.00035275,-0.00029308,0.00062428,0.00039492,-0.0005113 1,-0.00044721,-0.12725774,0.08733827,-0.09450603,-0.02232446,0.0189382 6,-0.01469300,-0.00576463,-0.00059662,0.00001959,0.00013041,0.00084635 ,0.00061107,-0.00026158,0.00064254,-0.00032984,-0.00042642,-0.00003332 ,-0.00036888,0.00008819,-0.00109008,-0.00012336,0.00006009,-0.00064548 ,-0.00016094,0.00109240,-0.00045820,-0.00270881,-0.00004340,0.00010028 ,0.00088110,-0.00011330,0.00022295,0.00065999,-0.00005228,-0.00070331, 0.00002599,-0.00001125,-0.00002162,-0.00002554,-0.00000564,0.00001458, 0.00003540,0.00000491,-0.00001335,-0.00001900,-0.00000493,0.00002565,0 .00001080,-0.00000309,-0.00000598,0.00001617,0.00000395,-0.00000793,-0 .00000350,0.00000495,-0.00000547,-0.00001698,-0.00020078,0.00007051,0. 00012351,-0.00001754,-0.00010582,-0.00016317,-0.00017935,-0.00007344,0 .00006560,0.00011415,-0.00002087,-0.00009200,-0.00009406,-0.00002819,- 0.00008554,-0.00000543,0.00001063,-0.00001768,0.00000161,0.00000290,-0 .00000863,-0.00000090,-0.00000014,0.00000289,-0.00000093,0.00000173,0. 00000210,0.00000123,-0.00000665,-0.00000577,0.00525016,-0.00450310,0.0 0650302,0.13959694,0.00000540,0.00005681,0.00009986,0.00004914,-0.0000 2008,0.00001928,0.00127287,-0.00025631,0.00054526,0.00000494,0.0011116 4,-0.00043281,0.00006354,0.00015794,-0.00001955,-0.00003239,0.00043713 ,0.00028652,-0.00036496,-0.00050476,0.00038747,-0.00519678,0.00687175, -0.00905700,0.00000824,-0.00007223,-0.00012775,0.00000063,-0.00000392, -0.00000855,-0.00007472,0.00016525,-0.00091623,-0.00046182,0.00012134, -0.00060116,0.08875353,-0.14434669,0.09853575,-0.00584538,0.00157509,- 0.00146945,-0.00088116,0.00087586,-0.00017041,0.00011567,-0.00009114,- 0.00015433,-0.00009920,0.00017285,-0.00006357,-0.00008198,-0.00017526, 0.00002738,0.00014706,0.00017938,0.00023660,-0.00100129,-0.00071305,-0 .00092443,0.00027466,-0.00023260,-0.00067085,0.00015892,0.00001142,0.0 0007948,0.00002552,-0.00004155,-0.00007168,-0.00000794,0.00005384,-0.0 0001988,-0.00000831,0.00000934,0.00002863,0.00000252,-0.00000362,-0.00 001592,-0.00000162,0.00000212,0.00000528,0.00000436,-0.00000600,-0.000 01508,-0.00000266,0.00000078,0.00000482,0.00000065,-0.00000738,-0.0000 1907,-0.00000190,0.00000420,0.00001173,0.00023902,-0.00004811,-0.00001 506,0.00030321,-0.00004849,0.00008775,-0.00007459,0.00002461,0.0000170 8,0.00005215,0.00000225,-0.00005196,0.00005590,-0.00001853,0.00004239, 0.00000486,-0.00000117,-0.00000016,0.00000082,-0.00000104,0.00000483,0 .00000111,0.00000021,-0.00000144,0.00000245,-0.00000154,-0.00000202,0. 00000392,0.00000493,0.00000467,0.01729376,-0.01171896,0.01784099,-0.09 470814,0.14647370,-0.00003275,0.00014153,0.00007257,0.00009390,-0.0000 3250,0.00006594,0.00040957,-0.00018940,0.00023487,-0.00041354,-0.00005 796,-0.00002344,0.00006478,-0.00021238,0.00002930,0.00041957,0.0008015 0,-0.00141968,-0.00296048,-0.00431053,-0.00214858,-0.01177242,0.020453 34,-0.02870644,0.00001850,-0.00002370,-0.00012431,0.00000122,-0.000002 18,-0.00000579,0.00096464,-0.00008345,-0.00197992,-0.00028611,0.001976 93,0.00230249,-0.08864977,0.09236228,-0.14770592,0.00302806,-0.0037036 1,0.00438293,0.00131384,0.00142705,-0.00052906,0.00031672,-0.00043054, 0.00036548,-0.00028422,0.00016591,0.00013101,0.00001063,-0.00024218,0. 00017244,-0.00002113,0.00029521,0.00006574,-0.00034381,-0.00053463,-0. 00027937,0.00040794,-0.00065150,0.00106382,-0.00019159,-0.00013844,0.0 0024013,0.00000649,0.00003723,-0.00005134,-0.00001633,0.00000835,0.000 01009,-0.00000396,0.00001391,0.00002570,0.00000206,0.00000100,-0.00001 506,-0.00000089,0.00000627,0.00000321,0.00000168,-0.00000407,-0.000006 24,-0.00000073,-0.00000039,0.00000335,0.00000045,-0.00001086,-0.000006 46,-0.00000182,0.00000290,0.00000741,0.00056857,-0.00031907,-0.0002048 6,-0.00019397,-0.00051528,-0.00022945,0.00006040,-0.00000286,-0.000089 57,0.00008137,0.00000723,-0.00008948,0.00010694,-0.00001316,-0.0000142 5,0.00000303,-0.00000233,-0.00000299,0.00000018,-0.00000095,0.00000385 ,0.00000045,0.00000002,-0.00000103,0.00000058,-0.00000069,-0.00000058, -0.00000059,0.00000504,0.00000532,0.00388582,-0.00278564,0.00403086,0. 09340672,-0.10343742,0.17041730\\-0.00000032,0.00000001,0.,0.00000060, 0.00000019,-0.00000028,0.00000049,-0.00000011,0.00000005,0.00000004,-0 .00000008,0.00000008,0.00000003,0.00000002,-0.00000002,0.00000044,-0.0 0000035,0.00000035,0.00000057,-0.00000033,0.00000031,0.00000034,-0.000 00030,0.00000030,-0.00000019,0.00000007,-0.00000005,-0.00000086,0.0000 0033,-0.00000027,0.00000061,-0.00000036,0.00000033,0.00000032,-0.00000 031,0.00000033,0.00000022,-0.00000025,0.00000026,0.00000018,-0.0000000 9,0.00000009,0.00000035,0.,-0.00000003,0.00000040,0.00000006,-0.000000 10,0.00000057,0.00000013,-0.00000020,0.00000073,0.00000016,-0.00000021 ,0.00000069,-0.00000003,-0.00000013,0.00000049,0.,-0.00000004,0.000000 08,-0.00000004,0.00000003,-0.00000012,0.,0.,-0.00000048,0.00000006,-0. 00000001,-0.00000041,0.00000007,-0.00000003,-0.00000050,0.00000014,-0. 00000009,-0.00000071,0.00000017,-0.00000009,-0.00000081,0.00000024,-0. 00000015,-0.00000069,0.00000024,-0.00000018,-0.00000048,0.00000019,-0. 00000015,-0.00000038,0.00000017,-0.00000012,-0.00000077,0.00000027,-0. 00000029,0.00000076,-0.00000039,0.00000035,0.00000014,-0.00000030,0.00 000032,0.00000029,0.00000006,-0.00000009,0.00000083,0.00000019,-0.0000 0030,0.00000017,-0.00000005,0.00000004,-0.00000065,0.00000008,-0.00000 002,-0.00000080,0.00000014,-0.00000009,-0.00000096,0.00000024,-0.00000 017,-0.00000038,0.00000021,-0.00000021,-0.00000022,0.00000013,-0.00000 013,0.00000032,-0.00000028,0.00000028,0.00000009,-0.00000030,0.0000003 3\\\@ LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 2 hours 47 minutes 4.1 seconds. Elapsed time: 0 days 0 hours 41 minutes 48.1 seconds. File lengths (MBytes): RWF= 1415 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 29 10:50:15 2023.